Add Widom insertion (#34)

* unify `get_calculator` function

* add widom insertion task skeleton; add readme on tasks

* revert change on test

* add mof flow, example widom insertion notebook

* add input module

* add mit sublicense

* add unit test

* add logging and license info

* fix generator

* fix OPT task output problem

* fix misspelling

* update notebook

* update representative 9 MOFs for widom

* delete original examples

* golddac example

* update default fold 2 to 3

* deactivate handling invalid interaction energy when atoms are too close

* clean up

* comma

* fix dispersion; improve logging

* promote tasks up to module level

* add interaction energy error plot

* add MACE-MPA model

* update mace version

* fix broken lfs file

* fix mof test

* add structures of three mof classes

* add structures of three mof classes

* rollback opt task to direct execution

* remove pytest-xdist loadscope

* handle exponential overflow

* add structure optimization loop to alternate the relaxation between cell and atom coords

* add mof classification example

* configuration changes

* notebook update

* apply dispersion before run

* update prefect

* add script and output

* update model registry

* remove unused notebooks

* update readme

---------

Co-authored-by: hspark1212 <[email protected]>

.github/README.md

@@ -1,22 +1,25 @@
 <div align="center">
     <h1>MLIP Arena</h1>
+    <img alt="Static Badge" src="https://img.shields.io/badge/ICLR-AI4Mat-blue?link=https%3A%2F%2Fopenreview.net%2Fforum%3Fid%3DysKfIavYQE">
+    <a href="https://huggingface.co/spaces/atomind/mlip-arena"><img src="https://img.shields.io/badge/%F0%9F%A4%97%20Hugging%20Face-Space-blue" alt="Hugging Face"></a>
     <a href="https://github.com/atomind-ai/mlip-arena/actions"><img alt="GitHub Actions Workflow Status" src="https://img.shields.io/github/actions/workflow/status/atomind-ai/mlip-arena/test.yaml"></a>
     <a href="https://pypi.org/project/mlip-arena/"><img alt="PyPI - Version" src="https://img.shields.io/pypi/v/mlip-arena"></a>
     <a href="https://zenodo.org/doi/10.5281/zenodo.13704399"><img src="https://zenodo.org/badge/776930320.svg" alt="DOI"></a>
-    <a href="https://huggingface.co/spaces/atomind/mlip-arena"><img src="https://img.shields.io/badge/%F0%9F%A4%97%20Hugging%20Face-Space-blue" alt="Hugging Face"></a>
     <!-- <a href="https://discord.gg/W8WvdQtT8T"><img alt="Discord" src="https://img.shields.io/discord/1299613474820984832?logo=discord"> -->
 </a>
 </div>
 
-> [!CAUTION]
-> MLIP Arena is currently in pre-alpha. The results are not stable. Please intepret them with care. 
+MLIP Arena is a unified platform for evaluating foundation machine learning interatomic potentials (MLIPs) beyond conventional error metrics. It focuses on revealing the physical soundness learned by MLIPs and assessing their utilitarian performance agnostic to underlying model architecture. The platform's benchmarks are specifically designed to evaluate the readiness and reliability of open-source, open-weight models in accurately reproducing both qualitative and quantitative behaviors of atomic systems.
+
+MLIP Arena leverages modern pythonic workflow orchestrator [Prefect](https://www.prefect.io/) to enable advanced task/flow chaining and caching.
 
 > [!NOTE]
 > Contributions of new tasks are very welcome! If you're interested in joining the effort, please reach out to Yuan at [[email protected]](mailto:[email protected]). See [project page](https://github.com/orgs/atomind-ai/projects/1) for some outstanding tasks, or propose new one in [Discussion](https://github.com/atomind-ai/mlip-arena/discussions/new?category=ideas).
 
-MLIP Arena is a unified platform for evaluating foundation machine learning interatomic potentials (MLIPs) beyond conventional error metrics. It focuses on revealing the physics and chemistry learned by these models and assessing their utilitarian performance agnostic to underlying model architecture. The platform's benchmarks are specifically designed to evaluate the readiness and reliability of open-source, open-weight models in accurately reproducing both qualitative and quantitative behaviors of atomic systems.
+## Announcement
+
+- **[April 8, 2025]** [🎉 MLIP Arena accepted as an ICLR AI4Mat Spotlight! 🎉](https://openreview.net/forum?id=ysKfIavYQE#discussion) Huge thanks to all co-authors for their contributions!
 
-MLIP Arena leverages modern pythonic workflow orchestrator [Prefect](https://www.prefect.io/) to enable advanced task/flow chaining and caching.
 
 ## Installation
 
@@ -28,6 +31,8 @@ pip install mlip-arena
 
 ### From source
 
+> [!Caution] We recommand to start from clean virtual environment due to the compatibility issues between multiple popular MLIPs. We provide one script installation script using uv for minimal package conflicts and fast installation!
+
 **Linux**
 
 ```bash
@@ -63,7 +68,7 @@ bash scripts/install-macosx.sh
 
 ## Quickstart
 
-### Molecular dynamics (MD)
+### First example: Molecular dynamics
 
 Arena provides a unified interface to run all the compiled MLIPs. This can be achieved simply by looping through `MLIPEnum`:
 
@@ -109,6 +114,29 @@ The implemented tasks are available under `mlip_arena.tasks.<module>.run` or `fr
 - [NEB_FROM_ENDPOINTS](../mlip_arena/tasks/neb.py#L164): Nudge elastic band with convenient image interpolation (linear or IDPP)
 - [ELASTICITY](../mlip_arena/tasks/elasticity.py#L78): Elastic tensor calculation
 
+### 🚀 Parallelize Benchmark at Scale
+
+To run multiple benchmarks in parallel, add `.submit` before the task function and wrap all the tasks into a flow to concurrently dispatch the tasks to worker. (see Prefect Doc on [tasks](https://docs.prefect.io/v3/develop/write-tasks) and [flow](https://docs.prefect.io/v3/develop/write-flows) for details)
+
+```python
+...
+from prefect import flow
+
+@flow
+def run_all_tasks:
+
+    futures = []
+    for model in MLIPEnum:
+        future = MD.submit(
+            atoms=atoms,
+            ...
+        )
+        future.append(future)
+
+    return [f.result(raise_on_failure=False) for f in futures]
+```
+
+For a more practical example, please now refer to [MOF classification](../examples/mof/classification/classification.py).
 
 ## Contribute
 

examples/eos_alloy/run_Fe-Ni-Cr.ipynb

@@ -58,19 +58,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": 2,
    "metadata": {
     "tags": []
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "No module named 'deepmd'\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "from pathlib import Path\n",
     "\n",

examples/mof/classification/classification.py

@@ -0,0 +1,152 @@
+import functools
+import itertools
+from pathlib import Path
+
+import pandas as pd
+from ase import Atoms
+from ase.build import molecule
+from dask.distributed import Client
+from dask_jobqueue import SLURMCluster
+from prefect import Task, flow, task
+from prefect.client.schemas.objects import TaskRun
+from prefect.states import State
+from prefect_dask import DaskTaskRunner
+from tqdm.auto import tqdm
+
+from mlip_arena.models import MLIPEnum
+from mlip_arena.tasks.mof.flow import widom_insertion
+from mlip_arena.tasks.utils import get_calculator
+
+
+def load_row_from_df(fpath: str):
+    df = pd.read_pickle(fpath)
+
+    for _, row in df.iterrows():
+        yield row
+
+
+def save_result(
+    tsk: Task,
+    run: TaskRun,
+    state: State,
+    row: pd.DataFrame,
+    model_name: str,
+    gas: Atoms,
+    fpath: str,
+):
+    result = run.state.result()
+
+    assert isinstance(result, dict)
+
+    copied = row.copy()
+    copied["model"] = model_name
+    copied["gas"] = gas
+
+    for k, v in result.items():
+        copied[k] = v
+
+    fpath = Path(f"{model_name}.pkl")
+
+    if fpath.exists():
+        df = pd.read_pickle(fpath)
+        df = pd.concat([df, pd.DataFrame([copied])], ignore_index=True)
+    else:
+        df = pd.DataFrame([copied])
+
+    df.drop_duplicates(subset=["name", "model"], keep="last", inplace=True)
+    df.to_pickle(fpath)
+
+
+# Orchestrate your awesome dask workflow runner
+
+nodes_per_alloc = 1
+gpus_per_alloc = 4
+ntasks = 1
+
+cluster_kwargs = dict(
+    cores=4,
+    memory="64 GB",
+    shebang="#!/bin/bash",
+    account="m3828",
+    walltime="01:30:00",
+    job_mem="0",
+    job_script_prologue=[
+        "source ~/.bashrc",
+        "module load python",
+        "source activate /pscratch/sd/c/cyrusyc/.conda/mlip-arena",
+    ],
+    job_directives_skip=["-n", "--cpus-per-task", "-J"],
+    job_extra_directives=[
+        "-J mof",
+        "-q regular",
+        f"-N {nodes_per_alloc}",
+        "-C gpu",
+        f"-G {gpus_per_alloc}",
+        "--exclusive",
+    ],
+)
+
+cluster = SLURMCluster(**cluster_kwargs)
+print(cluster.job_script())
+cluster.adapt(minimum_jobs=10, maximum_jobs=20)
+client = Client(cluster)
+
+
+@task
+def run_one(model, row, gas):
+    return widom_insertion.with_options(
+        refresh_cache=False,
+        on_completion=[functools.partial(
+            save_result,
+            row=row,
+            model_name=model.name,
+            gas=gas,
+            fpath=f"{model.name}.pkl"
+        )]
+    )(
+        structure=row["structure"],
+        gas=gas,
+        calculator=get_calculator(
+            model,
+            dispersion=True
+        ),
+        criterion=dict(fmax=0.05, steps=50),
+        init_structure_optimize_loops = 10,
+    )
+
+
+@flow
+def run_all():
+    futures = []
+    gas = molecule("CO2")
+
+    for model, row in tqdm(itertools.product(MLIPEnum, load_row_from_df("input.pkl"))):
+
+        if model.name not in ["MACE-MPA", "MatterSim", "SevenNet", "M3GNet", "CHGNet", "ORBv2"]:
+            continue
+
+        fpath = Path(f"{model.name}.pkl")
+
+        if fpath.exists():
+            df = pd.read_pickle(fpath)
+            if row['name'] in df['name'].values:
+                continue
+            
+        try:
+            print(model, row['name'])
+            future = run_one.submit(
+                model,
+                row,
+                gas,
+            )
+            futures.append(future)
+        except Exception:
+            continue
+
+    return [f.result(raise_on_failure=False) for f in futures]
+
+# run_all()
+run_all.with_options(
+    task_runner=DaskTaskRunner(address=client.scheduler.address),
+    log_prints=True,
+)()

examples/mof/structures/Al-MIL53.cif

@@ -0,0 +1,218 @@
+data_SABVOH_manual
+_audit_creation_date              2014-07-02
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    17.1290
+_cell_length_b                    6.6284
+_cell_length_c                    12.1816
+_cell_angle_alpha                 90.0000
+_cell_angle_beta                  90.0000
+_cell_angle_gamma                 90.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+O1     O     0.08295   0.92756   0.08189   0.00000  Uiso   1.00
+O2     O     0.43312   0.92799   0.39387   0.00000  Uiso   1.00
+C3     C     0.22872   0.93670   0.19502   0.00000  Uiso   1.00
+C4     C     0.29944   0.93681   0.25417   0.00000  Uiso   1.00
+H5     H     0.20344   0.07928   0.17100   0.00000  Uiso   1.00
+H6     H     0.32573   0.07955   0.27542   0.00000  Uiso   1.00
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+O8     O     0.07025   0.08486   0.89497   0.00000  Uiso   1.00
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+C16    C     0.70082   0.43685   0.74719   0.00000  Uiso   1.00
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+O20    O     0.93250   0.58439   0.09914   0.00000  Uiso   1.00
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+C22    C     0.80087   0.57158   0.24361   0.00000  Uiso   1.00
+H23    H     0.70477   0.42860   0.32652   0.00000  Uiso   1.00
+H24    H     0.82731   0.42877   0.22221   0.00000  Uiso   1.00
+O25    O     0.91829   0.08423   0.91904   0.00000  Uiso   1.00
+O26    O     0.57171   0.08591   0.59858   0.00000  Uiso   1.00
+C27    C     0.77155   0.07344   0.80614   0.00000  Uiso   1.00
+C28    C     0.70097   0.07362   0.74645   0.00000  Uiso   1.00
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+H36    H     0.82734   0.07745   0.22321   0.00000  Uiso   1.00
+O37    O     0.08348   0.58500   0.07900   0.00000  Uiso   1.00
+O38    O     0.43136   0.58522   0.39797   0.00000  Uiso   1.00
+C39    C     0.22857   0.57340   0.19548   0.00000  Uiso   1.00
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+H42    H     0.32534   0.43037   0.27655   0.00000  Uiso   1.00
+O43    O     0.41998   0.42618   0.58233   0.00000  Uiso   1.00
+O44    O     0.06916   0.42744   0.89141   0.00000  Uiso   1.00
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+H47    H     0.29897   0.57742   0.66955   0.00000  Uiso   1.00
+H48    H     0.17617   0.57802   0.77264   0.00000  Uiso   1.00
+Al49   Al    0.00184   0.00815  -0.00109   0.00000  Uiso   1.00
+Al50   Al    0.50246   0.00700   0.49631   0.00000  Uiso   1.00
+Al51   Al    0.00180   0.50804  -0.00372   0.00000  Uiso   1.00
+Al52   Al    0.50149   0.50826   0.49995   0.00000  Uiso   1.00
+O53    O     0.00033   0.75904   0.93824   0.00000  Uiso   1.00
+C54    C     0.40499   0.75581   0.36276   0.00000  Uiso   1.00
+C55    C     0.11410   0.75578   0.10647   0.00000  Uiso   1.00
+C56    C     0.33504   0.75518   0.28738   0.00000  Uiso   1.00
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+C66    C     0.66547   0.25545   0.71300   0.00000  Uiso   1.00
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+C70    C     0.61417   0.75373   0.38894   0.00000  Uiso   1.00
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+C72    C     0.69136   0.75312   0.32891   0.00000  Uiso   1.00
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+H75    H     0.01841   0.26004   0.12543   0.00000  Uiso   1.00
+H76    H    -0.00035   0.76007   0.86745   0.00000  Uiso   1.00
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_site_symmetry_2
+_ccdc_geom_bond_type
+O1     C55     1.293   .     A
+O1     Al49    1.799   1_565 A
+O2     C54     1.295   .     A
+O2     Al50    1.801   1_565 A
+C3     C4      1.409   .     A
+C3     C57     1.409   .     A
+C3     H5      1.080   1_565 A
+C4     C56     1.409   .     A
+C4     H6      1.079   1_565 A
+H5     C3      1.080   1_545 A
+H6     C4      1.079   1_545 A
+O7     Al50    1.808   .     S
+O7     C60     1.293   .     A
+O8     C59     1.290   .     A
+O8     Al49    1.799   1_556 A
+C9     C10     1.413   .     A
+C9     C62     1.410   .     A
+C9     H11     1.079   1_545 A
+C10    C61     1.412   .     A
+C10    H12     1.082   1_545 A
+H11    C9      1.079   1_565 A
+H12    C10     1.082   1_565 A
+O13    C65     1.294   .     A
+O13    Al51    1.804   1_656 A
+O14    C64     1.294   .     A
+O14    Al52    1.796   .     S
+C15    C16     1.410   .     A
+C15    C67     1.410   .     A
+C15    H17     1.080   .     S
+C16    C66     1.409   .     A
+C16    H18     1.081   .     S
+O19    Al52    1.801   .     S
+O19    C70     1.292   .     A
+O20    C69     1.292   .     A
+O20    Al51    1.799   1_655 A
+C21    C22     1.410   .     A
+C21    C72     1.413   .     A
+C21    H23     1.079   .     S
+C22    C71     1.411   .     A
+C22    H24     1.081   .     S
+O25    C65     1.294   .     A
+O25    Al49    1.803   1_656 S
+O26    C64     1.287   .     A
+O26    Al50    1.798   .     S
+C27    C28     1.411   .     A
+C27    C67     1.409   .     A
+C27    H29     1.081   1_545 A
+C28    C66     1.410   .     A
+C28    H30     1.081   1_545 A
+H29    C27     1.081   1_565 A
+H30    C28     1.081   1_565 A
+O31    C70     1.295   .     A
+O31    Al50    1.797   1_565 S
+O32    C69     1.295   .     A
+O32    Al49    1.803   1_665 S
+C33    C34     1.408   .     A
+C33    C72     1.409   .     A
+C33    H35     1.082   1_565 A
+C34    C71     1.407   .     A
+C34    H36     1.079   1_565 A
+H35    C33     1.082   1_545 A
+H36    C34     1.079   1_545 A
+O37    Al51    1.798   .     S
+O37    C55     1.292   .     A
+O38    C54     1.291   .     A
+O38    Al52    1.802   .     S
+C39    C40     1.411   .     A
+C39    C57     1.409   .     A
+C39    H41     1.080   .     S
+C40    C56     1.409   .     A
+C40    H42     1.081   .     S
+O43    Al52    1.803   .     S
+O43    C60     1.296   .     A
+O44    C59     1.294   .     A
+O44    Al51    1.802   1_556 S
+C45    C46     1.411   .     A
+C45    C62     1.407   .     A
+C45    H47     1.081   .     S
+C46    C61     1.408   .     A
+C46    H48     1.080   .     S
+Al49   O63     1.806   .     S
+Al49   O1      1.799   1_545 A
+Al49   O8      1.799   1_554 A
+Al49   O25     1.803   1_454 S
+Al49   O32     1.803   1_445 S
+Al49   O53     1.809   1_544 A
+Al50   O58     1.809   .     S
+Al50   O2      1.801   1_545 A
+Al50   O31     1.797   1_545 S
+Al50   O68     1.806   1_545 A
+Al51   O63     1.807   .     S
+Al51   O13     1.804   1_454 A
+Al51   O20     1.799   1_455 A
+Al51   O44     1.802   1_554 S
+Al51   O53     1.808   1_554 A
+Al52   O68     1.808   .     S
+Al52   O58     1.809   .     S
+O53    H76     0.862   .     S
+O53    Al49    1.809   1_566 A
+O53    Al51    1.808   1_556 A
+C54    C56     1.510   .     S
+C55    C57     1.509   .     S
+O58    H73     0.862   .     S
+C59    C61     1.509   .     S
+C60    C62     1.510   .     S
+O63    H75     0.862   .     S
+C64    C66     1.507   .     S
+C65    C67     1.510   .     S
+O68    H74     0.863   .     S
+O68    Al50    1.806   1_565 A
+C69    C71     1.511   .     S
+C70    C72     1.511   .     S

examples/mof/structures/CALF20.cif

@@ -0,0 +1,79 @@
+data_CALF20
+_audit_creation_date              2025-01-03
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P21/C'
+_symmetry_Int_Tables_number       14
+_symmetry_cell_setting            monoclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+  -x,y+1/2,-z+1/2
+  -x,-y,-z
+  x,-y+1/2,z+1/2
+_cell_length_a                    8.9138
+_cell_length_b                    9.6935
+_cell_length_c                    9.4836
+_cell_angle_alpha                 90.0000
+_cell_angle_beta                  115.8950
+_cell_angle_gamma                 90.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+Zn1    Zn    0.17588   0.05771   0.43679   0.01878  Uani   1.00
+N1     N     0.03080  -0.11080   0.36830   0.02235  Uani   1.00
+N2     N    -0.09220  -0.14750   0.41000   0.02454  Uani   1.00
+N3     N    -0.09920  -0.29140   0.22590   0.02563  Uani   1.00
+O1     O     0.40980   0.07610   0.61020   0.03235  Uani   1.00
+O2     O     0.67530   0.03070   0.67320   0.02972  Uani   1.00
+C1     C     0.02150  -0.19830   0.25880   0.02987  Uani   1.00
+H1A    H     0.09320  -0.19550   0.20860   0.03600  Uiso   1.00
+C2     C    -0.16550  -0.25540   0.32320   0.02964  Uani   1.00
+H2A    H    -0.25590  -0.30290   0.32890   0.03600  Uiso   1.00
+C3     C     0.52480   0.03080   0.58150   0.02323  Uani   1.00
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+Zn1       0.01910   0.01960   0.02120  -0.00037   0.01210   0.00021
+N1        0.02510   0.02230   0.02770  -0.00420   0.01900  -0.00430
+N2        0.02610   0.02640   0.02940  -0.00570   0.01980  -0.00540
+N3        0.02870   0.02630   0.02900  -0.00580   0.01920  -0.00810
+O1        0.01990   0.04770   0.03200   0.00370   0.01370  -0.00870
+O2        0.02170   0.03940   0.02870   0.00180   0.01160  -0.00580
+C1        0.03180   0.03110   0.03860  -0.01080   0.02640  -0.01070
+C2        0.03200   0.03190   0.03800  -0.01230   0.02730  -0.01110
+C3        0.01980   0.02350   0.02720   0.00070   0.01100   0.00160
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_site_symmetry_2
+_ccdc_geom_bond_type
+Zn1    N1      2.007   .     S
+Zn1    O1      2.022   .     S
+Zn1    N3      2.016   2     S
+Zn1    N2      2.091   3_556 S
+Zn1    O2      2.189   3_656 S
+N1     C1      1.315   .     S
+N1     N2      1.365   .     S
+N2     C2      1.315   .     S
+N2     Zn1     2.091   3_556 S
+N3     C1      1.333   .     S
+N3     C2      1.341   .     S
+N3     Zn1     2.016   2_545 S
+O1     C3      1.250   .     S
+O2     C3      1.240   .     S
+O2     Zn1     2.189   3_656 S
+C1     H1A     0.950   .     S
+C2     H2A     0.950   .     S
+C3     C3      1.531   3_656 S

examples/mof/structures/HKUST-1.cif

@@ -0,0 +1,180 @@
+data_FIQCEN_clean
+_audit_creation_date              2014-07-02
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    18.6273
+_cell_length_b                    18.6273
+_cell_length_c                    18.6273
+_cell_angle_alpha                 60.0000
+_cell_angle_beta                  60.0000
+_cell_angle_gamma                 60.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+Cu1    Cu    0.57057  -0.00000   0.42943   0.01267  Uiso   1.00
+Cu2    Cu    0.00000   0.57057   0.00000   0.01267  Uiso   1.00
+Cu3    Cu    0.42943   0.00000   0.57057   0.01267  Uiso   1.00
+Cu4    Cu    0.00000   0.42943   0.00000   0.01267  Uiso   1.00
+Cu5    Cu    0.57057   0.42943  -0.00000   0.01267  Uiso   1.00
+Cu6    Cu    0.00000   1.00000   0.42943   0.01267  Uiso   1.00
+Cu7    Cu    0.42943   0.57057  -0.00000   0.01267  Uiso   1.00
+Cu8    Cu    0.00000   0.00000   0.57057   0.01267  Uiso   1.00
+Cu9    Cu    0.57057   1.00000  -0.00000   0.01267  Uiso   1.00
+Cu10   Cu    0.00000   0.42943   0.57057   0.01267  Uiso   1.00
+Cu11   Cu    0.42943   1.00000   0.00000   0.01267  Uiso   1.00
+Cu12   Cu    0.00000   0.57057   0.42943   0.01267  Uiso   1.00
+H1     H     0.72800   0.72800   0.51160   0.01267  Uiso   1.00
+H2     H     0.72800   0.72800   0.03240   0.01267  Uiso   1.00
+H3     H     0.51160   0.03240   0.72800   0.01267  Uiso   1.00
+H4     H     0.03240   0.51160   0.72800   0.01267  Uiso   1.00
+H5     H     0.72800   0.51160   0.03240   0.01267  Uiso   1.00
+H6     H     0.72800   0.03240   0.51160   0.01267  Uiso   1.00
+H7     H     0.51160   0.72800   0.72800   0.01267  Uiso   1.00
+H8     H     0.03240   0.72800   0.72800   0.01267  Uiso   1.00
+H9     H     0.72800   0.03240   0.72800   0.01267  Uiso   1.00
+H10    H     0.72800   0.51160   0.72800   0.01267  Uiso   1.00
+H11    H     0.51160   0.72800   0.03240   0.01267  Uiso   1.00
+H12    H     0.03240   0.72800   0.51160   0.01267  Uiso   1.00
+H13    H     0.27200   0.27200   0.48840   0.01267  Uiso   1.00
+H14    H     0.27200   0.27200   0.96760   0.01267  Uiso   1.00
+H15    H     0.96760   0.48840   0.27200   0.01267  Uiso   1.00
+H16    H     0.48840   0.96760   0.27200   0.01267  Uiso   1.00
+H17    H     0.48840   0.27200   0.96760   0.01267  Uiso   1.00
+H18    H     0.96760   0.27200   0.48840   0.01267  Uiso   1.00
+H19    H     0.27200   0.48840   0.27200   0.01267  Uiso   1.00
+H20    H     0.27200   0.96760   0.27200   0.01267  Uiso   1.00
+H21    H     0.96760   0.27200   0.27200   0.01267  Uiso   1.00
+H22    H     0.48840   0.27200   0.27200   0.01267  Uiso   1.00
+H23    H     0.27200   0.48840   0.96760   0.01267  Uiso   1.00
+H24    H     0.27200   0.96760   0.48840   0.01267  Uiso   1.00
+C1     C     0.25700   0.96900   0.38700   0.01267  Uiso   1.00
+C2     C     0.96900   0.25700   0.38700   0.01267  Uiso   1.00
+C3     C     0.38700   0.38700   0.25700   0.01267  Uiso   1.00
+C4     C     0.38700   0.38700   0.96900   0.01267  Uiso   1.00
+C5     C     0.25700   0.38700   0.38700   0.01267  Uiso   1.00
+C6     C     0.96900   0.38700   0.38700   0.01267  Uiso   1.00
+C7     C     0.38700   0.25700   0.96900   0.01267  Uiso   1.00
+C8     C     0.38700   0.96900   0.25700   0.01267  Uiso   1.00
+C9     C     0.25700   0.38700   0.96900   0.01267  Uiso   1.00
+C10    C     0.96900   0.38700   0.25700   0.01267  Uiso   1.00
+C11    C     0.38700   0.96900   0.38700   0.01267  Uiso   1.00
+C12    C     0.38700   0.25700   0.38700   0.01267  Uiso   1.00
+C13    C     0.03100   0.74300   0.61300   0.01267  Uiso   1.00
+C14    C     0.74300   0.03100   0.61300   0.01267  Uiso   1.00
+C15    C     0.61300   0.61300   0.74300   0.01267  Uiso   1.00
+C16    C     0.61300   0.61300   0.03100   0.01267  Uiso   1.00
+C17    C     0.61300   0.74300   0.61300   0.01267  Uiso   1.00
+C18    C     0.61300   0.03100   0.61300   0.01267  Uiso   1.00
+C19    C     0.74300   0.61300   0.03100   0.01267  Uiso   1.00
+C20    C     0.03100   0.61300   0.74300   0.01267  Uiso   1.00
+C21    C     0.61300   0.74300   0.03100   0.01267  Uiso   1.00
+C22    C     0.61300   0.03100   0.74300   0.01267  Uiso   1.00
+C23    C     0.03100   0.61300   0.61300   0.01267  Uiso   1.00
+C24    C     0.74300   0.61300   0.61300   0.01267  Uiso   1.00
+C25    C     0.56870   0.56870   0.83770   0.01267  Uiso   1.00
+C26    C     0.56870   0.56870   0.02490   0.01267  Uiso   1.00
+C27    C     0.83770   0.02490   0.56870   0.01267  Uiso   1.00
+C28    C     0.02490   0.83770   0.56870   0.01267  Uiso   1.00
+C29    C     0.56870   0.83770   0.02490   0.01267  Uiso   1.00
+C30    C     0.56870   0.02490   0.83770   0.01267  Uiso   1.00
+C31    C     0.83770   0.56870   0.56870   0.01267  Uiso   1.00
+C32    C     0.02490   0.56870   0.56870   0.01267  Uiso   1.00
+C33    C     0.56870   0.02490   0.56870   0.01267  Uiso   1.00
+C34    C     0.56870   0.83770   0.56870   0.01267  Uiso   1.00
+C35    C     0.83770   0.56870   0.02490   0.01267  Uiso   1.00
+C36    C     0.02490   0.56870   0.83770   0.01267  Uiso   1.00
+C37    C     0.43130   0.43130   0.16230   0.01267  Uiso   1.00
+C38    C     0.43130   0.43130   0.97510   0.01267  Uiso   1.00
+C39    C     0.97510   0.16230   0.43130   0.01267  Uiso   1.00
+C40    C     0.16230   0.97510   0.43130   0.01267  Uiso   1.00
+C41    C     0.16230   0.43130   0.97510   0.01267  Uiso   1.00
+C42    C     0.97510   0.43130   0.16230   0.01267  Uiso   1.00
+C43    C     0.43130   0.16230   0.43130   0.01267  Uiso   1.00
+C44    C     0.43130   0.97510   0.43130   0.01267  Uiso   1.00
+C45    C     0.97510   0.43130   0.43130   0.01267  Uiso   1.00
+C46    C     0.16230   0.43130   0.43130   0.01267  Uiso   1.00
+C47    C     0.43130   0.16230   0.97510   0.01267  Uiso   1.00
+C48    C     0.43130   0.97510   0.16230   0.01267  Uiso   1.00
+C49    C     0.30060   0.96840   0.43040   0.01267  Uiso   1.00
+C50    C     0.96840   0.30060   0.30060   0.01267  Uiso   1.00
+C51    C     0.43040   0.30060   0.30060   0.01267  Uiso   1.00
+C52    C     0.30060   0.43040   0.96840   0.01267  Uiso   1.00
+C53    C     0.30060   0.43040   0.30060   0.01267  Uiso   1.00
+C54    C     0.96840   0.30060   0.43040   0.01267  Uiso   1.00
+C55    C     0.43040   0.30060   0.96840   0.01267  Uiso   1.00
+C56    C     0.30060   0.96840   0.30060   0.01267  Uiso   1.00
+C57    C     0.30060   0.30060   0.96840   0.01267  Uiso   1.00
+C58    C     0.96840   0.43040   0.30060   0.01267  Uiso   1.00
+C59    C     0.43040   0.96840   0.30060   0.01267  Uiso   1.00
+C60    C     0.30060   0.30060   0.43040   0.01267  Uiso   1.00
+C61    C     0.03160   0.69940   0.56960   0.01267  Uiso   1.00
+C62    C     0.69940   0.03160   0.69940   0.01267  Uiso   1.00
+C63    C     0.69940   0.56960   0.69940   0.01267  Uiso   1.00
+C64    C     0.56960   0.69940   0.03160   0.01267  Uiso   1.00
+C65    C     0.56960   0.69940   0.69940   0.01267  Uiso   1.00
+C66    C     0.69940   0.03160   0.56960   0.01267  Uiso   1.00
+C67    C     0.69940   0.56960   0.03160   0.01267  Uiso   1.00
+C68    C     0.03160   0.69940   0.69940   0.01267  Uiso   1.00
+C69    C     0.69940   0.69940   0.03160   0.01267  Uiso   1.00
+C70    C     0.56960   0.03160   0.69940   0.01267  Uiso   1.00
+C71    C     0.03160   0.56960   0.69940   0.01267  Uiso   1.00
+C72    C     0.69940   0.69940   0.56960   0.01267  Uiso   1.00
+O1     O     0.61201   0.49247   0.87425   0.01267  Uiso   1.00
+O2     O     0.49247   0.61201   0.02127   0.01267  Uiso   1.00
+O3     O     0.87425   0.02127   0.61201   0.01267  Uiso   1.00
+O4     O     0.02127   0.87425   0.49247   0.01267  Uiso   1.00
+O5     O     0.61201   0.87425   0.02127   0.01267  Uiso   1.00
+O6     O     0.49247   0.02127   0.87425   0.01267  Uiso   1.00
+O7     O     0.87425   0.61201   0.49247   0.01267  Uiso   1.00
+O8     O     0.02127   0.49247   0.61201   0.01267  Uiso   1.00
+O9     O     0.61201   0.02127   0.49247   0.01267  Uiso   1.00
+O10    O     0.49247   0.87425   0.61201   0.01267  Uiso   1.00
+O11    O     0.87425   0.49247   0.02127   0.01267  Uiso   1.00
+O12    O     0.02127   0.61201   0.87425   0.01267  Uiso   1.00
+O13    O     0.50753   0.38799   0.12575   0.01267  Uiso   1.00
+O14    O     0.38799   0.50753   0.97873   0.01267  Uiso   1.00
+O15    O     0.97873   0.12575   0.38799   0.01267  Uiso   1.00
+O16    O     0.12575   0.97873   0.50753   0.01267  Uiso   1.00
+O17    O     0.12575   0.38799   0.97873   0.01267  Uiso   1.00
+O18    O     0.97873   0.50753   0.12575   0.01267  Uiso   1.00
+O19    O     0.38799   0.12575   0.50753   0.01267  Uiso   1.00
+O20    O     0.50753   0.97873   0.38799   0.01267  Uiso   1.00
+O21    O     0.97873   0.38799   0.50753   0.01267  Uiso   1.00
+O22    O     0.12575   0.50753   0.38799   0.01267  Uiso   1.00
+O23    O     0.50753   0.12575   0.97873   0.01267  Uiso   1.00
+O24    O     0.38799   0.97873   0.12575   0.01267  Uiso   1.00
+O25    O     0.38799   0.50753   0.12575   0.01267  Uiso   1.00
+O26    O     0.50753   0.38799   0.97873   0.01267  Uiso   1.00
+O27    O     0.12575   0.97873   0.38799   0.01267  Uiso   1.00
+O28    O     0.97873   0.12575   0.50753   0.01267  Uiso   1.00
+O29    O     0.38799   0.12575   0.97873   0.01267  Uiso   1.00
+O30    O     0.50753   0.97873   0.12575   0.01267  Uiso   1.00
+O31    O     0.12575   0.38799   0.50753   0.01267  Uiso   1.00
+O32    O     0.97873   0.50753   0.38799   0.01267  Uiso   1.00
+O33    O     0.38799   0.97873   0.50753   0.01267  Uiso   1.00
+O34    O     0.50753   0.12575   0.38799   0.01267  Uiso   1.00
+O35    O     0.12575   0.50753   0.97873   0.01267  Uiso   1.00
+O36    O     0.97873   0.38799   0.12575   0.01267  Uiso   1.00
+O37    O     0.49247   0.61201   0.87425   0.01267  Uiso   1.00
+O38    O     0.61201   0.49247   0.02127   0.01267  Uiso   1.00
+O39    O     0.02127   0.87425   0.61201   0.01267  Uiso   1.00
+O40    O     0.87425   0.02127   0.49247   0.01267  Uiso   1.00
+O41    O     0.87425   0.61201   0.02127   0.01267  Uiso   1.00
+O42    O     0.02127   0.49247   0.87425   0.01267  Uiso   1.00
+O43    O     0.61201   0.87425   0.49247   0.01267  Uiso   1.00
+O44    O     0.49247   0.02127   0.61201   0.01267  Uiso   1.00
+O45    O     0.02127   0.61201   0.49247   0.01267  Uiso   1.00
+O46    O     0.87425   0.49247   0.61201   0.01267  Uiso   1.00
+O47    O     0.49247   0.87425   0.02127   0.01267  Uiso   1.00
+O48    O     0.61201   0.02127   0.87425   0.01267  Uiso   1.00

examples/mof/structures/MOF-5.cif

@@ -0,0 +1,130 @@
+data_EDUSIF_clean
+_audit_creation_date              2014-07-02
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    18.2660
+_cell_length_b                    18.2660
+_cell_length_c                    18.2660
+_cell_angle_alpha                 60.0000
+_cell_angle_beta                  60.0000
+_cell_angle_gamma                 60.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+Zn1    Zn    0.29338   0.29338   0.29338   0.01267  Uiso   1.00
+Zn2    Zn    0.29338   0.29338   0.11986   0.01267  Uiso   1.00
+Zn3    Zn    0.29338   0.11986   0.29338   0.01267  Uiso   1.00
+Zn4    Zn    0.11986   0.29338   0.29338   0.01267  Uiso   1.00
+Zn5    Zn    0.70662   0.70662   0.70662   0.01267  Uiso   1.00
+Zn6    Zn    0.70662   0.70662   0.88014   0.01267  Uiso   1.00
+Zn7    Zn    0.88014   0.70662   0.70662   0.01267  Uiso   1.00
+Zn8    Zn    0.70662   0.88014   0.70662   0.01267  Uiso   1.00
+H1     H     0.15460   0.45520   0.45520   0.01267  Uiso   1.00
+H2     H     0.45520   0.15460   0.93500   0.01267  Uiso   1.00
+H3     H     0.45520   0.93500   0.15460   0.01267  Uiso   1.00
+H4     H     0.93500   0.45520   0.45520   0.01267  Uiso   1.00
+H5     H     0.15460   0.45520   0.93500   0.01267  Uiso   1.00
+H6     H     0.45520   0.93500   0.45520   0.01267  Uiso   1.00
+H7     H     0.45520   0.15460   0.45520   0.01267  Uiso   1.00
+H8     H     0.93500   0.45520   0.15460   0.01267  Uiso   1.00
+H9     H     0.15460   0.93500   0.45520   0.01267  Uiso   1.00
+H10    H     0.45520   0.45520   0.15460   0.01267  Uiso   1.00
+H11    H     0.45520   0.45520   0.93500   0.01267  Uiso   1.00
+H12    H     0.93500   0.15460   0.45520   0.01267  Uiso   1.00
+H13    H     0.54480   0.84540   0.54480   0.01267  Uiso   1.00
+H14    H     0.84540   0.54480   0.06500   0.01267  Uiso   1.00
+H15    H     0.06500   0.54480   0.84540   0.01267  Uiso   1.00
+H16    H     0.54480   0.06500   0.54480   0.01267  Uiso   1.00
+H17    H     0.54480   0.84540   0.06500   0.01267  Uiso   1.00
+H18    H     0.06500   0.54480   0.54480   0.01267  Uiso   1.00
+H19    H     0.84540   0.54480   0.54480   0.01267  Uiso   1.00
+H20    H     0.54480   0.06500   0.84540   0.01267  Uiso   1.00
+H21    H     0.06500   0.84540   0.54480   0.01267  Uiso   1.00
+H22    H     0.54480   0.54480   0.84540   0.01267  Uiso   1.00
+H23    H     0.54480   0.54480   0.06500   0.01267  Uiso   1.00
+H24    H     0.84540   0.06500   0.54480   0.01267  Uiso   1.00
+C1     C     0.09270   0.47310   0.47310   0.01267  Uiso   1.00
+C2     C     0.47310   0.09270   0.96110   0.01267  Uiso   1.00
+C3     C     0.47310   0.96110   0.09270   0.01267  Uiso   1.00
+C4     C     0.96110   0.47310   0.47310   0.01267  Uiso   1.00
+C5     C     0.09270   0.47310   0.96110   0.01267  Uiso   1.00
+C6     C     0.47310   0.96110   0.47310   0.01267  Uiso   1.00
+C7     C     0.47310   0.09270   0.47310   0.01267  Uiso   1.00
+C8     C     0.96110   0.47310   0.09270   0.01267  Uiso   1.00
+C9     C     0.09270   0.96110   0.47310   0.01267  Uiso   1.00
+C10    C     0.47310   0.47310   0.09270   0.01267  Uiso   1.00
+C11    C     0.47310   0.47310   0.96110   0.01267  Uiso   1.00
+C12    C     0.96110   0.09270   0.47310   0.01267  Uiso   1.00
+C13    C     0.52690   0.90730   0.52690   0.01267  Uiso   1.00
+C14    C     0.90730   0.52690   0.03890   0.01267  Uiso   1.00
+C15    C     0.03890   0.52690   0.90730   0.01267  Uiso   1.00
+C16    C     0.52690   0.03890   0.52690   0.01267  Uiso   1.00
+C17    C     0.52690   0.90730   0.03890   0.01267  Uiso   1.00
+C18    C     0.03890   0.52690   0.52690   0.01267  Uiso   1.00
+C19    C     0.90730   0.52690   0.52690   0.01267  Uiso   1.00
+C20    C     0.52690   0.03890   0.90730   0.01267  Uiso   1.00
+C21    C     0.03890   0.90730   0.52690   0.01267  Uiso   1.00
+C22    C     0.52690   0.52690   0.90730   0.01267  Uiso   1.00
+C23    C     0.52690   0.52690   0.03890   0.01267  Uiso   1.00
+C24    C     0.90730   0.03890   0.52690   0.01267  Uiso   1.00
+C25    C     0.11130   0.38870   0.38870   0.01267  Uiso   1.00
+C26    C     0.05380   0.44620   0.44620   0.01267  Uiso   1.00
+C27    C     0.38870   0.11130   0.11130   0.01267  Uiso   1.00
+C28    C     0.44620   0.05380   0.05380   0.01267  Uiso   1.00
+C29    C     0.11130   0.38870   0.11130   0.01267  Uiso   1.00
+C30    C     0.05380   0.44620   0.05380   0.01267  Uiso   1.00
+C31    C     0.38870   0.11130   0.38870   0.01267  Uiso   1.00
+C32    C     0.44620   0.05380   0.44620   0.01267  Uiso   1.00
+C33    C     0.11130   0.11130   0.38870   0.01267  Uiso   1.00
+C34    C     0.05380   0.05380   0.44620   0.01267  Uiso   1.00
+C35    C     0.38870   0.38870   0.11130   0.01267  Uiso   1.00
+C36    C     0.44620   0.44620   0.05380   0.01267  Uiso   1.00
+C37    C     0.61130   0.88870   0.61130   0.01267  Uiso   1.00
+C38    C     0.55380   0.94620   0.55380   0.01267  Uiso   1.00
+C39    C     0.88870   0.61130   0.88870   0.01267  Uiso   1.00
+C40    C     0.94620   0.55380   0.94620   0.01267  Uiso   1.00
+C41    C     0.61130   0.88870   0.88870   0.01267  Uiso   1.00
+C42    C     0.55380   0.94620   0.94620   0.01267  Uiso   1.00
+C43    C     0.88870   0.61130   0.61130   0.01267  Uiso   1.00
+C44    C     0.94620   0.55380   0.55380   0.01267  Uiso   1.00
+C45    C     0.88870   0.88870   0.61130   0.01267  Uiso   1.00
+C46    C     0.94620   0.94620   0.55380   0.01267  Uiso   1.00
+C47    C     0.61130   0.61130   0.88870   0.01267  Uiso   1.00
+C48    C     0.55380   0.55380   0.94620   0.01267  Uiso   1.00
+O1     O     0.25000   0.25000   0.25000   0.01267  Uiso   1.00
+O2     O     0.75000   0.75000   0.75000   0.01267  Uiso   1.00
+O3     O     0.19777   0.36600   0.36600   0.01267  Uiso   1.00
+O4     O     0.36600   0.19777   0.07023   0.01267  Uiso   1.00
+O5     O     0.36600   0.07023   0.19777   0.01267  Uiso   1.00
+O6     O     0.07023   0.36600   0.36600   0.01267  Uiso   1.00
+O7     O     0.19777   0.36600   0.07023   0.01267  Uiso   1.00
+O8     O     0.36600   0.07023   0.36600   0.01267  Uiso   1.00
+O9     O     0.36600   0.19777   0.36600   0.01267  Uiso   1.00
+O10    O     0.07023   0.36600   0.19777   0.01267  Uiso   1.00
+O11    O     0.19777   0.07023   0.36600   0.01267  Uiso   1.00
+O12    O     0.36600   0.36600   0.19777   0.01267  Uiso   1.00
+O13    O     0.36600   0.36600   0.07023   0.01267  Uiso   1.00
+O14    O     0.07023   0.19777   0.36600   0.01267  Uiso   1.00
+O15    O     0.63400   0.80223   0.63400   0.01267  Uiso   1.00
+O16    O     0.80223   0.63400   0.92977   0.01267  Uiso   1.00
+O17    O     0.92977   0.63400   0.80223   0.01267  Uiso   1.00
+O18    O     0.63400   0.92977   0.63400   0.01267  Uiso   1.00
+O19    O     0.63400   0.80223   0.92977   0.01267  Uiso   1.00
+O20    O     0.92977   0.63400   0.63400   0.01267  Uiso   1.00
+O21    O     0.80223   0.63400   0.63400   0.01267  Uiso   1.00
+O22    O     0.63400   0.92977   0.80223   0.01267  Uiso   1.00
+O23    O     0.92977   0.80223   0.63400   0.01267  Uiso   1.00
+O24    O     0.63400   0.63400   0.80223   0.01267  Uiso   1.00
+O25    O     0.63400   0.63400   0.92977   0.01267  Uiso   1.00
+O26    O     0.80223   0.92977   0.63400   0.01267  Uiso   1.00

examples/mof/structures/SIFSIX-3-Cu.cif

@@ -0,0 +1,468 @@
+ data_SIFIX-3-Cu_Mohamed_EDDAOUDI_FMD3_KAUST
+
+#=============================================================================
+ 
+# 1. SUBMISSION DETAILS
+ 
+_publ_contact_author_name            'Prof. Mohamed EDDAOUDI'
+_publ_contact_author_address            
+; 
+Functional Material Design, development & Discovery (FMD3), Advanced Membrane &
+Porous Materials (AMPM); King Abdullah University of Science and Technology
+(KAUST), Thuwal 23955-6900, Kingdom of Saudi Arabia
+;
+_publ_contact_author_email           ' [email protected] '
+_publ_contact_author_fax             ?
+_publ_contact_author_phone           ?
+ 
+_publ_contact_letter
+; ?
+;
+ 
+_publ_requested_journal              ' Nature Communications '
+_publ_requested_coeditor_name        ?
+_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO
+ 
+ 
+# Definition of non standard CIF items (Reliability indices used in FULLPROF) 
+ 
+loop_ 
+_publ_manuscript_incl_extra_item
+_publ_manuscript_incl_extra_info
+_publ_manuscript_incl_extra_defn
+#      Name                               Explanation                 Standard?
+#     ------                              -----------                 ---------
+ '_pd_proc_ls_prof_cR_factor'    'Prof. R-factor CORRECTED for background'   no
+ '_pd_proc_ls_prof_cwR_factor'   'wProf.R-factor CORRECTED for background'   no
+ '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background'   no
+ '_pd_proc_ls_prof_chi2'         'Chi-square for all considered points'      no
+ '_pd_proc_ls_prof_echi2'        'Chi-2 for points with Bragg contribution'  no
+#=============================================================================
+ 
+# 3. TITLE AND AUTHOR LIST
+ 
+_publ_section_title
+; ' SIFIX-3-Cu'
+;
+_publ_section_title_footnote
+;
+;
+ 
+# The loop structure below should contain the names and addresses of all 
+# authors, in the required order of publication. Repeat as necessary.
+ 
+loop_
+    _publ_author_name
+    _publ_author_footnote
+    _publ_author_address
+?                                   #<--'Last name, first name' 
+; ?
+;
+; ?
+;
+ 
+#=============================================================================
+ 
+# 4. TEXT
+ 
+_publ_section_synopsis
+;  ?
+;
+_publ_section_abstract
+; ?
+;          
+_publ_section_comment
+; ?
+;
+_publ_section_exptl_prep      # Details of the preparation of the sample(s)
+                              # should be given here. 
+; ?
+;
+_publ_section_exptl_refinement
+; ?
+;
+_publ_section_references
+; ?
+;
+_publ_section_figure_captions
+; ?
+;
+_publ_section_acknowledgements
+; ?
+;
+ 
+#=============================================================================
+ 
+#=============================================================================
+# If more than one structure is reported, the remaining sections should be 
+# completed per structure. For each data set, replace the '?' in the
+# data_? line below by a unique identifier.
+ 
+data_SIFIX-3-Cu_Mohamed_EDDAOUDI_KAUST                    
+ 
+#=============================================================================
+ 
+# 5. CHEMICAL DATA
+ 
+_chemical_name_systematic
+; ?
+;
+_chemical_name_common             ?
+_chemical_formula_moiety          ' C8 H8 Cu F6 N4 Si '
+_chemical_formula_sum             ' C8 H8 Cu F6 N4 Si '
+_chemical_formula_weight          365.82
+ 
+loop_
+    _atom_type_symbol               
+    _atom_type_scat_Cromer_Mann_a1 
+    _atom_type_scat_Cromer_Mann_b1 
+    _atom_type_scat_Cromer_Mann_a2 
+    _atom_type_scat_Cromer_Mann_b2 
+    _atom_type_scat_Cromer_Mann_a3 
+    _atom_type_scat_Cromer_Mann_b3 
+    _atom_type_scat_Cromer_Mann_a4 
+    _atom_type_scat_Cromer_Mann_b4 
+    _atom_type_scat_Cromer_Mann_c 
+    _atom_type_scat_dispersion_real 
+    _atom_type_scat_dispersion_imag 
+    _atom_type_scat_source          
+n     12.21260   0.00570   3.13220   9.89330   2.01250  28.99750
+       1.16630   0.58260 -11.52900   0.02900   0.01800
+ International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
+c      2.31000  20.84390   1.02000  10.20750   1.58860   0.56870
+       0.86500  51.65120   0.21560   0.01700   0.00900
+ International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
+h      0.49300  10.51090   0.32291  26.12570   0.14019   3.14236
+       0.04081  57.79970   0.00304   0.00000   0.00000
+ International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
+cu    13.33800   3.58280   7.16760   0.24700   5.61580  11.39660
+       1.67350  64.81260   1.19100  -2.01900   0.58900
+ International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
+f      3.53920  10.28250   2.64120   4.29440   1.51700   0.26150
+       1.02430  26.14760   0.27760   0.06900   0.05300
+ International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
+si     6.29150   2.43860   3.03530  32.33370   1.98910   0.67850
+       1.54100  81.69370   1.14070   0.24400   0.33000
+ International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
+o      3.04850  13.27710   2.28680   5.70110   1.54630   0.32390
+       0.86700  32.90890   0.25080   0.04700   0.03200
+ International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
+ 
+#=============================================================================
+ 
+# 6. POWDER SPECIMEN AND CRYSTAL DATA
+ 
+_symmetry_cell_setting                Tetragonal
+_symmetry_space_group_name_H-M       'P 4/m m m'
+_symmetry_space_group_name_Hall      '-P 4 2'
+ 
+loop_
+    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
+'x,y,z'
+'-y,x,z'
+'-x,-y,z'
+'y,-x,z'
+'-x,y,z'
+'y,x,z'
+'x,-y,z'
+'-y,-x,z'
+'-x,-y,-z'
+'y,-x,-z'
+'x,y,-z'
+'-y,x,-z'
+'x,-y,-z'
+'-y,-x,-z'
+'-x,y,-z'
+'y,x,-z'
+ 
+_cell_length_a                       6.9186(2)
+_cell_length_b                       6.9186(2)
+_cell_length_c                       7.9061(3)
+_cell_angle_alpha                    90.00000
+_cell_angle_beta                     90.00000
+_cell_angle_gamma                    90.00000
+_cell_volume                         378.44(2)
+_cell_formula_units_Z                1
+_cell_measurement_temperature        298
+_cell_special_details
+; ?
+;
+# The next three fields give the specimen dimensions in mm.  The equatorial
+# plane contains the incident and diffracted beam.
+ 
+_pd_spec_size_axial               ?       # perpendicular to 
+                                          # equatorial plane
+_pd_spec_size_equat               ?       # parallel to 
+                                          # scattering vector
+                                          # in transmission
+_pd_spec_size_thick               ?       # parallel to 
+                                          # scattering vector
+                                          # in reflection
+ 
+# The next five fields are character fields that describe the specimen.
+ 
+_pd_spec_mounting                         # This field should be
+                                          # used to give details of the 
+                                          # container.
+; ?
+;
+_pd_spec_mount_mode               ?       # options are 'reflection'
+                                          # or 'transmission'
+_pd_spec_shape                    ?       # options are 'cylinder' 
+                                          # 'flat_sheet' or 'irregular'
+_pd_char_particle_morphology      ?
+_pd_char_colour                   ?       # use ICDD colour descriptions
+ 
+# The following three fields describe the preparation of the specimen.
+# The cooling rate is in K/min.  The pressure at which the sample was 
+# prepared is in kPa.  The temperature of preparation is in K.        
+ 
+_pd_prep_cool_rate                ?
+_pd_prep_pressure                 ?
+_pd_prep_temperature              ?
+ 
+# The next four fields are normally only needed for transmission experiments.
+ 
+_exptl_absorpt_coefficient_mu        ?
+_exptl_absorpt_correction_type       ?
+_exptl_absorpt_process_details       ?
+_exptl_absorpt_correction_T_min      ?
+_exptl_absorpt_correction_T_max      ?
+ 
+#=============================================================================
+ 
+# 7. EXPERIMENTAL DATA
+ 
+_exptl_special_details
+; ?
+;
+ 
+# The following item is used to identify the equipment used to record 
+# the powder pattern when the diffractogram was measured at a laboratory 
+# other than the authors' home institution, e.g. when neutron or synchrotron
+# radiation is used.
+ 
+_pd_instr_location
+; ?
+;
+_pd_calibration_special_details           # description of the method used
+                                          # to calibrate the instrument
+; ?
+;
+ 
+_diffrn_ambient_temperature          298 
+_diffrn_source                   'classical X-ray tube'
+_diffrn_radiation_type           'Cu K\a' 
+_diffrn_radiation_wavelength     1.5418 
+_diffrn_radiation_monochromator      ?
+_diffrn_measurement_device_type      ?
+_diffrn_measurement_method           ?
+_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
+_diffrn_detector                     ' X PANanalytical'
+_diffrn_detector_type                ' CCD'
+_pd_meas_scan_method                 'step-scan ' 
+_pd_meas_special_details
+;  ?
+;
+ 
+#  The following four items give details of the measured (not processed)
+#  powder pattern.  Angles are in degrees.
+ 
+_pd_meas_number_of_points         1501
+_pd_meas_2theta_range_min         3.00000
+_pd_meas_2theta_range_max         78.00000
+_pd_meas_2theta_range_inc         0.050000
+ 
+#=============================================================================
+ 
+# 8. REFINEMENT DATA
+ 
+_refine_special_details
+; ?
+;
+ 
+# Use the next field to give any special details about the fitting of the
+# powder pattern.
+ 
+_pd_proc_ls_special_details
+; ?
+;
+ 
+# The next three items are given as text.
+ 
+_pd_proc_ls_profile_function      ?
+_pd_proc_ls_background_function   ?
+_pd_proc_ls_pref_orient_corr
+; ?
+;
+ 
+#  The following profile R-factors are NOT CORRECTED for background
+#  The sum is extended to all non-excluded points.
+#  These are the current CIF standard
+ 
+_pd_proc_ls_prof_R_factor                1.8180
+_pd_proc_ls_prof_wR_factor               2.7928
+_pd_proc_ls_prof_wR_expected             0.6200
+ 
+#  The following profile R-factors are CORRECTED for background
+#  The sum is extended to all non-excluded points.
+#  These items are not in the current CIF standard, but are defined above
+ 
+_pd_proc_ls_prof_cR_factor               15.1079
+_pd_proc_ls_prof_cwR_factor              12.3179
+_pd_proc_ls_prof_cwR_expected             2.7348
+ 
+#  The following items are not in the CIF standard, but are defined above
+ 
+_pd_proc_ls_prof_chi2                20.2879
+_pd_proc_ls_prof_echi2               20.7262
+ 
+#  Items related to LS refinement
+ 
+_refine_ls_R_I_factor                 5.1628
+_refine_ls_number_reflns                   192
+_refine_ls_number_parameters                91
+_refine_ls_number_restraints                 0
+_refine_ls_goodness_of_fit_all 20.7
+ 
+# The following four items apply to angular dispersive measurements.
+# 2theta minimum, maximum and increment (in degrees) are for the 
+# intensities used in the refinement.
+ 
+_pd_proc_2theta_range_min                3.1108
+_pd_proc_2theta_range_max               78.1108
+_pd_proc_2theta_range_inc              0.050000
+_pd_proc_wavelength                    1.540510
+ 
+_pd_block_diffractogram_id        ?  # The id used for the block containing
+                                     # the powder pattern profile (section 11)
+ 
+# Give appropriate details in the next two text fields.
+ 
+_pd_proc_info_excluded_regions    ?
+_pd_proc_info_data_reduction      ?
+ 
+# The following items are used to identify the programs used.
+ 
+_computing_cell_refinement           'McMaille (Le Bail, 2004)'
+_computing_structure_solution        'ESPOIR (Le Bail, 2001)'
+_computing_structure_refinement      'FULLPROF (Rodriguez-Carvajal, 1993)'
+_computing_molecular_graphics        'DIAMOND, '
+_computing_publication_material      'PLATON (Spek, 2003)'
+ 
+#=============================================================================
+ 
+# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
+ 
+loop_
+    _atom_site_label
+    _atom_site_fract_x
+    _atom_site_fract_y
+    _atom_site_fract_z
+    _atom_site_U_iso_or_equiv
+    _atom_site_occupancy
+    _atom_site_adp_type              # Not in version 2.0.1
+    _atom_site_type_symbol
+ N1  0.50000  0.217(2)  0.50000  0.099(8)  1.00000 Uiso N   
+ C1  0.50000  0.0893(1)  0.3843(1)  0.121(1)  1.00000 Uiso C   
+ H1  0.50000  0.14010  0.27980  0.1665  1.00000 Uiso H   
+ Cu1  0.50000  0.50000  0.50000  0.098(3)  1.00000 Uiso Cu  
+ F1  0.50000  0.50000  0.232(3)  0.119(8)  1.00000 Uiso F   
+ F2  0.3313(15)  0.3313(15)  0.00000  0.204(8)  1.00000 Uiso F   
+ Si1  0.50000  0.50000  0.00000  0.158(7)  1.00000 Uiso Si  
+
+ 
+# Note: if the displacement parameters were refined anisotropically
+# the U matrices should be given as for single-crystal studies.
+ 
+#=============================================================================
+ 
+## 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 
+ 
+_geom_special_details                ?
+ 
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_site_symmetry_1
+_geom_bond_site_symmetry_2
+_geom_bond_publ_flag
+ Cu1     F1        2.12(1)                     .       .                   no
+ Cu1     N1        1.96(1)                     .       .                   no
+ Si1     F1        1.83(1)                     .       .                   no
+ Si1     F2        1.65(1)                     .     .                 no
+ N1      C1        1.27(1)                     .     .                 no
+ C1      C1        1.235(1)                     .     3_655                 no
+ C1      H1           0.9000                     .       .                   no
+
+ 
+loop_
+_geom_angle_atom_site_label_1
+_geom_angle_atom_site_label_2
+_geom_angle_atom_site_label_3
+_geom_angle
+_geom_angle_site_symmetry_1
+_geom_angle_site_symmetry_2
+_geom_angle_site_symmetry_3
+_geom_angle_publ_flag
+ F1      Cu1     N1            90.00             .       .       .           no
+ F1      Cu1     F1           180.00             .       .     .         no
+ N1      Cu1     N1            90.00             .       .     2_655         no
+ N1      Cu1     N1           180.00             .       .     3_665         no
+ F1      Si1     F2            90.00             .       .       .           no
+ F1      Si1     F1           180.00             .       .     .         no
+ Cu1     F1      Si1          180.00             .       .       .           no
+ Cu1     N1      C1           134.0(3)             .       .       .           no
+ C1      N1      C1            91.99             .       .     .         no
+ N1      C1      H1           113.00             .       .       .           no
+ C1      C1      H1           113.00           3_655     .       .           no
+
+ 
+ 
+loop_
+_geom_torsion_atom_site_label_1 
+_geom_torsion_atom_site_label_2 
+_geom_torsion_atom_site_label_3 
+_geom_torsion_atom_site_label_4 
+_geom_torsion_site_symmetry_1   
+_geom_torsion_site_symmetry_2   
+_geom_torsion_site_symmetry_3   
+_geom_torsion_site_symmetry_4   
+_geom_torsion                   
+_geom_torsion_publ_flag         
+?   ?   ?   ?   ?   ?   ?   ?   ?   ?
+ 
+loop_
+_geom_hbond_atom_site_label_D 
+_geom_hbond_atom_site_label_H 
+_geom_hbond_atom_site_label_A 
+_geom_hbond_site_symmetry_D   
+_geom_hbond_site_symmetry_H   
+_geom_hbond_site_symmetry_A   
+_geom_hbond_distance_DH       
+_geom_hbond_distance_HA       
+_geom_hbond_distance_DA       
+_geom_hbond_angle_DHA         
+_geom_hbond_publ_flag         
+?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?
+ 
+#=============================================================================
+ 
+#=============================================================================
+# Additional structures (last six sections and associated data_? identifiers) 
+# may be added at this point.                                                 
+#=============================================================================
+ 
+# The following lines are used to test the character set of files sent by     
+# network email or other means. They are not part of the CIF data set.        
+# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
+# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
+
+# start Validation Reply Form
+_vrf_PLAT601_SIFIX-3-Cu_Mohamed_EDDAOUDI_KAUST
+;
+PROBLEM: Structure Contains Solvent Accessible VOIDS of .        108 Ang3  
+RESPONSE: Highly disordered water molecules are localized within channels. 
+;
+# end Validation Reply Form

examples/mof/structures/UiO-66.cif

@@ -0,0 +1,138 @@
+data_RUBTAK02_clean_h\(2)
+_audit_creation_date              2015-05-11
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    14.6675
+_cell_length_b                    14.6675
+_cell_length_c                    14.6675
+_cell_angle_alpha                 60.0000
+_cell_angle_beta                  60.0000
+_cell_angle_gamma                 60.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+C1     C     0.91980   0.08020   0.44840   0.01267  Uiso   1.00
+O2     O     0.92340   0.07660   0.26860   0.01267  Uiso   1.00
+H3     H     0.85249   0.14751   0.40954   0.01267  Uiso   1.00
+C4     C     0.08020   0.91980   0.55160   0.01267  Uiso   1.00
+O5     O     0.07660   0.92340   0.73140   0.01267  Uiso   1.00
+H6     H     0.14751   0.85249   0.59046   0.01267  Uiso   1.00
+C7     C     0.44840   0.55160   0.91980   0.01267  Uiso   1.00
+O8     O     0.26860   0.73140   0.92340   0.01267  Uiso   1.00
+H9     H     0.40954   0.59046   0.85249   0.01267  Uiso   1.00
+C10    C     0.55160   0.44840   0.08020   0.01267  Uiso   1.00
+O11    O     0.73140   0.26860   0.07660   0.01267  Uiso   1.00
+H12    H     0.59046   0.40954   0.14751   0.01267  Uiso   1.00
+C13    C     0.44840   0.91980   0.08020   0.01267  Uiso   1.00
+O14    O     0.26860   0.92340   0.07660   0.01267  Uiso   1.00
+H15    H     0.40954   0.85249   0.14751   0.01267  Uiso   1.00
+C16    C     0.55160   0.08020   0.91980   0.01267  Uiso   1.00
+O17    O     0.73140   0.07660   0.92340   0.01267  Uiso   1.00
+H18    H     0.59046   0.14751   0.85249   0.01267  Uiso   1.00
+C19    C     0.91980   0.44840   0.55160   0.01267  Uiso   1.00
+O20    O     0.92340   0.26860   0.73140   0.01267  Uiso   1.00
+H21    H     0.85249   0.40954   0.59046   0.01267  Uiso   1.00
+C22    C     0.08020   0.55160   0.44840   0.01267  Uiso   1.00
+O23    O     0.07660   0.73140   0.26860   0.01267  Uiso   1.00
+H24    H     0.14751   0.59046   0.40954   0.01267  Uiso   1.00
+C25    C     0.08020   0.44840   0.91980   0.01267  Uiso   1.00
+O26    O     0.07660   0.26860   0.92340   0.01267  Uiso   1.00
+H27    H     0.14751   0.40954   0.85249   0.01267  Uiso   1.00
+C28    C     0.91980   0.55160   0.08020   0.01267  Uiso   1.00
+O29    O     0.92340   0.73140   0.07660   0.01267  Uiso   1.00
+H30    H     0.85249   0.59046   0.14751   0.01267  Uiso   1.00
+C31    C     0.55160   0.91980   0.44840   0.01267  Uiso   1.00
+O32    O     0.73140   0.92340   0.26860   0.01267  Uiso   1.00
+H33    H     0.59046   0.85249   0.40954   0.01267  Uiso   1.00
+C34    C     0.44840   0.08020   0.55160   0.01267  Uiso   1.00
+O35    O     0.26860   0.07660   0.73140   0.01267  Uiso   1.00
+H36    H     0.40954   0.14751   0.59046   0.01267  Uiso   1.00
+C37    C     0.08020   0.91980   0.44840   0.01267  Uiso   1.00
+O38    O     0.07660   0.92340   0.26860   0.01267  Uiso   1.00
+H39    H     0.14751   0.85249   0.40954   0.01267  Uiso   1.00
+C40    C     0.91980   0.08020   0.55160   0.01267  Uiso   1.00
+O41    O     0.92340   0.07660   0.73140   0.01267  Uiso   1.00
+H42    H     0.85249   0.14751   0.59046   0.01267  Uiso   1.00
+C43    C     0.55160   0.44840   0.91980   0.01267  Uiso   1.00
+O44    O     0.73140   0.26860   0.92340   0.01267  Uiso   1.00
+H45    H     0.59046   0.40954   0.85249   0.01267  Uiso   1.00
+C46    C     0.44840   0.55160   0.08020   0.01267  Uiso   1.00
+O47    O     0.26860   0.73140   0.07660   0.01267  Uiso   1.00
+H48    H     0.40954   0.59046   0.14751   0.01267  Uiso   1.00
+C49    C     0.91980   0.44840   0.08020   0.01267  Uiso   1.00
+O50    O     0.92340   0.26860   0.07660   0.01267  Uiso   1.00
+H51    H     0.85249   0.40954   0.14751   0.01267  Uiso   1.00
+C52    C     0.08020   0.55160   0.91980   0.01267  Uiso   1.00
+O53    O     0.07660   0.73140   0.92340   0.01267  Uiso   1.00
+H54    H     0.14751   0.59046   0.85249   0.01267  Uiso   1.00
+C55    C     0.44840   0.91980   0.55160   0.01267  Uiso   1.00
+O56    O     0.26860   0.92340   0.73140   0.01267  Uiso   1.00
+H57    H     0.40954   0.85249   0.59046   0.01267  Uiso   1.00
+C58    C     0.55160   0.08020   0.44840   0.01267  Uiso   1.00
+O59    O     0.73140   0.07660   0.26860   0.01267  Uiso   1.00
+H60    H     0.59046   0.14751   0.40954   0.01267  Uiso   1.00
+C61    C     0.44840   0.08020   0.91980   0.01267  Uiso   1.00
+O62    O     0.26860   0.07660   0.92340   0.01267  Uiso   1.00
+H63    H     0.40954   0.14751   0.85249   0.01267  Uiso   1.00
+C64    C     0.55160   0.91980   0.08020   0.01267  Uiso   1.00
+O65    O     0.73140   0.92340   0.07660   0.01267  Uiso   1.00
+H66    H     0.59046   0.85249   0.14751   0.01267  Uiso   1.00
+C67    C     0.91980   0.55160   0.44840   0.01267  Uiso   1.00
+O68    O     0.92340   0.73140   0.26860   0.01267  Uiso   1.00
+H69    H     0.85249   0.59046   0.40954   0.01267  Uiso   1.00
+C70    C     0.08020   0.44840   0.55160   0.01267  Uiso   1.00
+O71    O     0.07660   0.26860   0.73140   0.01267  Uiso   1.00
+H72    H     0.14751   0.40954   0.59046   0.01267  Uiso   1.00
+Zr73   Zr    0.87960   0.12040   0.12040   0.01267  Uiso   1.00
+Zr74   Zr    0.12040   0.87960   0.87960   0.01267  Uiso   1.00
+Zr75   Zr    0.12040   0.87960   0.12040   0.01267  Uiso   1.00
+Zr76   Zr    0.87960   0.12040   0.87960   0.01267  Uiso   1.00
+Zr77   Zr    0.12040   0.12040   0.87960   0.01267  Uiso   1.00
+Zr78   Zr    0.87960   0.87960   0.12040   0.01267  Uiso   1.00
+C79    C    -0.00000   0.00000   0.29460   0.01267  Uiso   1.00
+C80    C    -0.00000   0.00000   0.40380   0.01267  Uiso   1.00
+C81    C     0.00000  -0.00000   0.70540   0.01267  Uiso   1.00
+C82    C     0.00000  -0.00000   0.59620   0.01267  Uiso   1.00
+C83    C     0.29460   0.70540  -0.00000   0.01267  Uiso   1.00
+C84    C     0.40380   0.59620  -0.00000   0.01267  Uiso   1.00
+C85    C     0.70540   0.29460   0.00000   0.01267  Uiso   1.00
+C86    C     0.59620   0.40380   0.00000   0.01267  Uiso   1.00
+C87    C     0.29460  -0.00000   0.00000   0.01267  Uiso   1.00
+C88    C     0.40380  -0.00000  -0.00000   0.01267  Uiso   1.00
+C89    C     0.70540   0.00000  -0.00000   0.01267  Uiso   1.00
+C90    C     0.59620   0.00000  -0.00000   0.01267  Uiso   1.00
+C91    C    -0.00000   0.29460   0.70540   0.01267  Uiso   1.00
+C92    C    -0.00000   0.40380   0.59620   0.01267  Uiso   1.00
+C93    C    -0.00000   0.70540   0.29460   0.01267  Uiso   1.00
+C94    C    -0.00000   0.59620   0.40380   0.01267  Uiso   1.00
+C95    C    -0.00000   0.29460  -0.00000   0.01267  Uiso   1.00
+C96    C    -0.00000   0.40380  -0.00000   0.01267  Uiso   1.00
+C97    C    -0.00000   0.70540  -0.00000   0.01267  Uiso   1.00
+C98    C    -0.00000   0.59620  -0.00000   0.01267  Uiso   1.00
+C99    C     0.70540  -0.00000   0.29460   0.01267  Uiso   1.00
+C100   C     0.59620  -0.00000   0.40380   0.01267  Uiso   1.00
+C101   C     0.29460  -0.00000   0.70540   0.01267  Uiso   1.00
+C102   C     0.40380  -0.00000   0.59620   0.01267  Uiso   1.00
+O103   O     0.94390   0.16830   0.94390   0.01267  Uiso   1.00
+O104   O     0.05610   0.83170   0.05610   0.01267  Uiso   1.00
+O105   O     0.16830   0.94390   0.94390   0.01267  Uiso   1.00
+O106   O     0.83170   0.05610   0.05610   0.01267  Uiso   1.00
+O107   O     0.94390   0.94390   0.94390   0.01267  Uiso   1.00
+O108   O     0.05610   0.05610   0.05610   0.01267  Uiso   1.00
+O109   O     0.94390   0.94390   0.16830   0.01267  Uiso   1.00
+O110   O     0.05610   0.05610   0.83170   0.01267  Uiso   1.00
+H111   H     0.09200   0.09200   0.09200   0.00000  Uiso   1.00
+H112   H     0.09200   0.09200   0.72400   0.00000  Uiso   1.00
+H113   H     0.09200   0.72400   0.09200   0.00000  Uiso   1.00
+H114   H     0.72400   0.09200   0.09200   0.00000  Uiso   1.00

examples/mof/structures/ZIF-7.cif

@@ -0,0 +1,546 @@
+data_image0
+_cell_length_a       22.989
+_cell_length_b       22.989
+_cell_length_c       15.763
+_cell_angle_alpha    90
+_cell_angle_beta     90
+_cell_angle_gamma    120
+
+_symmetry_space_group_name_H-M    "P 1"
+_symmetry_int_tables_number       1
+
+loop_
+  _symmetry_equiv_pos_as_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_label
+  _atom_site_occupancy
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_thermal_displace_type
+  _atom_site_B_iso_or_equiv
+  _atom_site_type_symbol
+  C1       1.0000 0.69950  0.02850  0.17630  Biso   1.000  C
+  H1       1.0000 0.73820  0.07030  0.17200  Biso   1.000  H
+  C2       1.0000 0.60880  0.94520  0.22640  Biso   1.000  C
+  C3       1.0000 0.55290  0.90140  0.27220  Biso   1.000  C
+  H2       1.0000 0.54360  0.91310  0.32480  Biso   1.000  H
+  C4       1.0000 0.51170  0.83960  0.23700  Biso   1.000  C
+  H3       1.0000 0.47380  0.80870  0.26670  Biso   1.000  H
+  C5       1.0000 0.52510  0.82150  0.15630  Biso   1.000  C
+  H4       1.0000 0.49600  0.77900  0.13450  Biso   1.000  H
+  C6       1.0000 0.62220  0.92740  0.14630  Biso   1.000  C
+  C7       1.0000 0.58000  0.86540  0.11010  Biso   1.000  C
+  H5       1.0000 0.58860  0.85410  0.05670  Biso   1.000  H
+  C8       1.0000 0.80820  0.20120  0.33980  Biso   1.000  C
+  H6       1.0000 0.82440  0.18970  0.38710  Biso   1.000  H
+  C9       1.0000 0.80340  0.25700  0.23610  Biso   1.000  C
+  C10      1.0000 0.81400  0.30390  0.17010  Biso   1.000  C
+  H7       1.0000 0.85440  0.34400  0.16580  Biso   1.000  H
+  C11      1.0000 0.74430  0.19720  0.24000  Biso   1.000  C
+  C12      1.0000 0.69050  0.17970  0.18020  Biso   1.000  C
+  H8       1.0000 0.65050  0.13890  0.18320  Biso   1.000  H
+  C13      1.0000 0.76370  0.28860  0.11380  Biso   1.000  C
+  H9       1.0000 0.77020  0.31940  0.07140  Biso   1.000  H
+  C14      1.0000 0.70170  0.22710  0.11750  Biso   1.000  C
+  H10      1.0000 0.66830  0.21840  0.07800  Biso   1.000  H
+  N1       1.0000 0.65890  0.01130  0.24330  Biso   1.000  N
+  N2       1.0000 0.74800  0.16040  0.30920  Biso   1.000  N
+  N3       1.0000 0.68120  0.98190  0.11520  Biso   1.000  N
+  N4       1.0000 0.84450  0.25900  0.30060  Biso   1.000  N
+  Zn1      1.0000 0.67190  0.07047  0.34160  Biso   1.000  Zn
+  C15      1.0000 0.36617  0.36183  0.50963  Biso   1.000  C
+  H11      1.0000 0.40487  0.40363  0.50533  Biso   1.000  H
+  C16      1.0000 0.27547  0.27853  0.55973  Biso   1.000  C
+  C17      1.0000 0.21957  0.23473  0.60553  Biso   1.000  C
+  H12      1.0000 0.21027  0.24643  0.65813  Biso   1.000  H
+  C18      1.0000 0.17837  0.17293  0.57033  Biso   1.000  C
+  H13      1.0000 0.14047  0.14203  0.60003  Biso   1.000  H
+  C19      1.0000 0.19177  0.15483  0.48963  Biso   1.000  C
+  H14      1.0000 0.16267  0.11233  0.46783  Biso   1.000  H
+  C20      1.0000 0.28887  0.26073  0.47963  Biso   1.000  C
+  C21      1.0000 0.24667  0.19873  0.44343  Biso   1.000  C
+  H15      1.0000 0.25527  0.18743  0.39003  Biso   1.000  H
+  C22      1.0000 0.47487  0.53453  0.67313  Biso   1.000  C
+  H16      1.0000 0.49107  0.52303  0.72043  Biso   1.000  H
+  C23      1.0000 0.47007  0.59033  0.56943  Biso   1.000  C
+  C24      1.0000 0.48067  0.63723  0.50343  Biso   1.000  C
+  H17      1.0000 0.52107  0.67733  0.49913  Biso   1.000  H
+  C25      1.0000 0.41097  0.53053  0.57333  Biso   1.000  C
+  C26      1.0000 0.35717  0.51303  0.51353  Biso   1.000  C
+  H18      1.0000 0.31717  0.47223  0.51653  Biso   1.000  H
+  C27      1.0000 0.43037  0.62193  0.44713  Biso   1.000  C
+  H19      1.0000 0.43687  0.65273  0.40473  Biso   1.000  H
+  C28      1.0000 0.36837  0.56043  0.45083  Biso   1.000  C
+  H20      1.0000 0.33497  0.55173  0.41133  Biso   1.000  H
+  N5       1.0000 0.32557  0.34463  0.57663  Biso   1.000  N
+  N6       1.0000 0.41467  0.49373  0.64253  Biso   1.000  N
+  N7       1.0000 0.34787  0.31523  0.44853  Biso   1.000  N
+  N8       1.0000 0.51117  0.59233  0.63393  Biso   1.000  N
+  Zn2      1.0000 0.33857  0.40380  0.67493  Biso   1.000  Zn
+  C29      1.0000 0.03283  0.69517  0.84297  Biso   1.000  C
+  H21      1.0000 0.07153  0.73697  0.83867  Biso   1.000  H
+  C30      1.0000 0.94213  0.61187  0.89307  Biso   1.000  C
+  C31      1.0000 0.88623  0.56807  0.93887  Biso   1.000  C
+  H22      1.0000 0.87693  0.57977  0.99147  Biso   1.000  H
+  C32      1.0000 0.84503  0.50627  0.90367  Biso   1.000  C
+  H23      1.0000 0.80713  0.47537  0.93337  Biso   1.000  H
+  C33      1.0000 0.85843  0.48817  0.82297  Biso   1.000  C
+  H24      1.0000 0.82933  0.44567  0.80117  Biso   1.000  H
+  C34      1.0000 0.95553  0.59407  0.81297  Biso   1.000  C
+  C35      1.0000 0.91333  0.53207  0.77677  Biso   1.000  C
+  H25      1.0000 0.92193  0.52077  0.72337  Biso   1.000  H
+  C36      1.0000 0.14153  0.86787  0.00647  Biso   1.000  C
+  H26      1.0000 0.15773  0.85637  0.05377  Biso   1.000  H
+  C37      1.0000 0.13673  0.92367  0.90277  Biso   1.000  C
+  C38      1.0000 0.14733  0.97057  0.83677  Biso   1.000  C
+  H27      1.0000 0.18773  0.01067  0.83247  Biso   1.000  H
+  C39      1.0000 0.07763  0.86387  0.90667  Biso   1.000  C
+  C40      1.0000 0.02383  0.84637  0.84687  Biso   1.000  C
+  H28      1.0000 0.98383  0.80557  0.84987  Biso   1.000  H
+  C41      1.0000 0.09703  0.95527  0.78047  Biso   1.000  C
+  H29      1.0000 0.10353  0.98607  0.73807  Biso   1.000  H
+  C42      1.0000 0.03503  0.89377  0.78417  Biso   1.000  C
+  H30      1.0000 0.00163  0.88507  0.74467  Biso   1.000  H
+  N9       1.0000 0.99223  0.67797  0.90997  Biso   1.000  N
+  N10      1.0000 0.08133  0.82707  0.97587  Biso   1.000  N
+  N11      1.0000 0.01453  0.64857  0.78187  Biso   1.000  N
+  N12      1.0000 0.17783  0.92567  0.96727  Biso   1.000  N
+  Zn3      1.0000 0.00523  0.73714  0.00827  Biso   1.000  Zn
+  C43      1.0000 0.97150  0.67100  0.17630  Biso   1.000  C
+  H31      1.0000 0.92970  0.66790  0.17200  Biso   1.000  H
+  C44      1.0000 0.05480  0.66360  0.22640  Biso   1.000  C
+  C45      1.0000 0.09860  0.65150  0.27220  Biso   1.000  C
+  H32      1.0000 0.08690  0.63050  0.32480  Biso   1.000  H
+  C46      1.0000 0.16040  0.67210  0.23700  Biso   1.000  C
+  H33      1.0000 0.19130  0.66510  0.26670  Biso   1.000  H
+  C47      1.0000 0.17850  0.70360  0.15630  Biso   1.000  C
+  H34      1.0000 0.22100  0.71700  0.13450  Biso   1.000  H
+  C48      1.0000 0.07260  0.69480  0.14630  Biso   1.000  C
+  C49      1.0000 0.13460  0.71460  0.11010  Biso   1.000  C
+  H35      1.0000 0.14590  0.73450  0.05670  Biso   1.000  H
+  C50      1.0000 0.79880  0.60700  0.33980  Biso   1.000  C
+  H36      1.0000 0.81030  0.63470  0.38710  Biso   1.000  H
+  C51      1.0000 0.74300  0.54640  0.23610  Biso   1.000  C
+  C52      1.0000 0.69610  0.51010  0.17010  Biso   1.000  C
+  H37      1.0000 0.65600  0.51040  0.16580  Biso   1.000  H
+  C53      1.0000 0.80280  0.54710  0.24000  Biso   1.000  C
+  C54      1.0000 0.82030  0.51080  0.18020  Biso   1.000  C
+  H38      1.0000 0.86110  0.51160  0.18320  Biso   1.000  H
+  C55      1.0000 0.71140  0.47510  0.11380  Biso   1.000  C
+  H39      1.0000 0.68060  0.45080  0.07140  Biso   1.000  H
+  C56      1.0000 0.77290  0.47460  0.11750  Biso   1.000  C
+  H40      1.0000 0.78160  0.44990  0.07800  Biso   1.000  H
+  N13      1.0000 0.98870  0.64760  0.24330  Biso   1.000  N
+  N14      1.0000 0.83960  0.58760  0.30920  Biso   1.000  N
+  N15      1.0000 0.01810  0.69930  0.11520  Biso   1.000  N
+  N16      1.0000 0.74100  0.58550  0.30060  Biso   1.000  N
+  Zn4      1.0000 0.92953  0.60143  0.34160  Biso   1.000  Zn
+  C57      1.0000 0.63817  0.00433  0.50963  Biso   1.000  C
+  H41      1.0000 0.59637  0.00123  0.50533  Biso   1.000  H
+  C58      1.0000 0.72147  0.99693  0.55973  Biso   1.000  C
+  C59      1.0000 0.76527  0.98483  0.60553  Biso   1.000  C
+  H42      1.0000 0.75357  0.96383  0.65813  Biso   1.000  H
+  C60      1.0000 0.82707  0.00543  0.57033  Biso   1.000  C
+  H43      1.0000 0.85797  0.99843  0.60003  Biso   1.000  H
+  C61      1.0000 0.84517  0.03693  0.48963  Biso   1.000  C
+  H44      1.0000 0.88767  0.05033  0.46783  Biso   1.000  H
+  C62      1.0000 0.73927  0.02813  0.47963  Biso   1.000  C
+  C63      1.0000 0.80127  0.04793  0.44343  Biso   1.000  C
+  H45      1.0000 0.81257  0.06783  0.39003  Biso   1.000  H
+  C64      1.0000 0.46547  0.94033  0.67313  Biso   1.000  C
+  H46      1.0000 0.47697  0.96803  0.72043  Biso   1.000  H
+  C65      1.0000 0.40967  0.87973  0.56943  Biso   1.000  C
+  C66      1.0000 0.36277  0.84343  0.50343  Biso   1.000  C
+  H47      1.0000 0.32267  0.84373  0.49913  Biso   1.000  H
+  C67      1.0000 0.46947  0.88043  0.57333  Biso   1.000  C
+  C68      1.0000 0.48697  0.84413  0.51353  Biso   1.000  C
+  H48      1.0000 0.52777  0.84493  0.51653  Biso   1.000  H
+  C69      1.0000 0.37807  0.80843  0.44713  Biso   1.000  C
+  H49      1.0000 0.34727  0.78413  0.40473  Biso   1.000  H
+  C70      1.0000 0.43957  0.80793  0.45083  Biso   1.000  C
+  H50      1.0000 0.44827  0.78323  0.41133  Biso   1.000  H
+  N17      1.0000 0.65537  0.98093  0.57663  Biso   1.000  N
+  N18      1.0000 0.50627  0.92093  0.64253  Biso   1.000  N
+  N19      1.0000 0.68477  0.03263  0.44853  Biso   1.000  N
+  N20      1.0000 0.40767  0.91883  0.63393  Biso   1.000  N
+  Zn5      1.0000 0.59620  0.93476  0.67493  Biso   1.000  Zn
+  C71      1.0000 0.30483  0.33767  0.84297  Biso   1.000  C
+  H51      1.0000 0.26303  0.33457  0.83867  Biso   1.000  H
+  C72      1.0000 0.38813  0.33027  0.89307  Biso   1.000  C
+  C73      1.0000 0.43193  0.31817  0.93887  Biso   1.000  C
+  H52      1.0000 0.42023  0.29717  0.99147  Biso   1.000  H
+  C74      1.0000 0.49373  0.33877  0.90367  Biso   1.000  C
+  H53      1.0000 0.52463  0.33177  0.93337  Biso   1.000  H
+  C75      1.0000 0.51183  0.37027  0.82297  Biso   1.000  C
+  H54      1.0000 0.55433  0.38367  0.80117  Biso   1.000  H
+  C76      1.0000 0.40593  0.36147  0.81297  Biso   1.000  C
+  C77      1.0000 0.46793  0.38127  0.77677  Biso   1.000  C
+  H55      1.0000 0.47923  0.40117  0.72337  Biso   1.000  H
+  C78      1.0000 0.13213  0.27367  0.00647  Biso   1.000  C
+  H56      1.0000 0.14363  0.30137  0.05377  Biso   1.000  H
+  C79      1.0000 0.07633  0.21307  0.90277  Biso   1.000  C
+  C80      1.0000 0.02943  0.17677  0.83677  Biso   1.000  C
+  H57      1.0000 0.98933  0.17707  0.83247  Biso   1.000  H
+  C81      1.0000 0.13613  0.21377  0.90667  Biso   1.000  C
+  C82      1.0000 0.15363  0.17747  0.84687  Biso   1.000  C
+  H58      1.0000 0.19443  0.17827  0.84987  Biso   1.000  H
+  C83      1.0000 0.04473  0.14177  0.78047  Biso   1.000  C
+  H59      1.0000 0.01393  0.11747  0.73807  Biso   1.000  H
+  C84      1.0000 0.10623  0.14127  0.78417  Biso   1.000  C
+  H60      1.0000 0.11493  0.11657  0.74467  Biso   1.000  H
+  N21      1.0000 0.32203  0.31427  0.90997  Biso   1.000  N
+  N22      1.0000 0.17293  0.25427  0.97587  Biso   1.000  N
+  N23      1.0000 0.35143  0.36597  0.78187  Biso   1.000  N
+  N24      1.0000 0.07433  0.25217  0.96727  Biso   1.000  N
+  Zn6      1.0000 0.26286  0.26810  0.00827  Biso   1.000  Zn
+  C85      1.0000 0.32900  0.30050  0.17630  Biso   1.000  C
+  H61      1.0000 0.33210  0.26180  0.17200  Biso   1.000  H
+  C86      1.0000 0.33640  0.39120  0.22640  Biso   1.000  C
+  C87      1.0000 0.34850  0.44710  0.27220  Biso   1.000  C
+  H62      1.0000 0.36950  0.45640  0.32480  Biso   1.000  H
+  C88      1.0000 0.32790  0.48830  0.23700  Biso   1.000  C
+  H63      1.0000 0.33490  0.52620  0.26670  Biso   1.000  H
+  C89      1.0000 0.29640  0.47490  0.15630  Biso   1.000  C
+  H64      1.0000 0.28300  0.50400  0.13450  Biso   1.000  H
+  C90      1.0000 0.30520  0.37780  0.14630  Biso   1.000  C
+  C91      1.0000 0.28540  0.42000  0.11010  Biso   1.000  C
+  H65      1.0000 0.26550  0.41140  0.05670  Biso   1.000  H
+  C92      1.0000 0.39300  0.19180  0.33980  Biso   1.000  C
+  H66      1.0000 0.36530  0.17560  0.38710  Biso   1.000  H
+  C93      1.0000 0.45360  0.19660  0.23610  Biso   1.000  C
+  C94      1.0000 0.48990  0.18600  0.17010  Biso   1.000  C
+  H67      1.0000 0.48960  0.14560  0.16580  Biso   1.000  H
+  C95      1.0000 0.45290  0.25570  0.24000  Biso   1.000  C
+  C96      1.0000 0.48920  0.30950  0.18020  Biso   1.000  C
+  H68      1.0000 0.48840  0.34950  0.18320  Biso   1.000  H
+  C97      1.0000 0.52490  0.23630  0.11380  Biso   1.000  C
+  H69      1.0000 0.54920  0.22980  0.07140  Biso   1.000  H
+  C98      1.0000 0.52540  0.29830  0.11750  Biso   1.000  C
+  H70      1.0000 0.55010  0.33170  0.07800  Biso   1.000  H
+  N25      1.0000 0.35240  0.34110  0.24330  Biso   1.000  N
+  N26      1.0000 0.41240  0.25200  0.30920  Biso   1.000  N
+  N27      1.0000 0.30070  0.31880  0.11520  Biso   1.000  N
+  N28      1.0000 0.41450  0.15550  0.30060  Biso   1.000  N
+  Zn7      1.0000 0.39857  0.32810  0.34160  Biso   1.000  Zn
+  C99      1.0000 0.99567  0.63383  0.50963  Biso   1.000  C
+  H71      1.0000 0.99877  0.59513  0.50533  Biso   1.000  H
+  C100     1.0000 0.00307  0.72453  0.55973  Biso   1.000  C
+  C101     1.0000 0.01517  0.78043  0.60553  Biso   1.000  C
+  H72      1.0000 0.03617  0.78973  0.65813  Biso   1.000  H
+  C102     1.0000 0.99457  0.82163  0.57033  Biso   1.000  C
+  H73      1.0000 0.00157  0.85953  0.60003  Biso   1.000  H
+  C103     1.0000 0.96307  0.80823  0.48963  Biso   1.000  C
+  H74      1.0000 0.94967  0.83733  0.46783  Biso   1.000  H
+  C104     1.0000 0.97187  0.71113  0.47963  Biso   1.000  C
+  C105     1.0000 0.95207  0.75333  0.44343  Biso   1.000  C
+  H75      1.0000 0.93217  0.74473  0.39003  Biso   1.000  H
+  C106     1.0000 0.05967  0.52513  0.67313  Biso   1.000  C
+  H76      1.0000 0.03197  0.50893  0.72043  Biso   1.000  H
+  C107     1.0000 0.12027  0.52993  0.56943  Biso   1.000  C
+  C108     1.0000 0.15657  0.51933  0.50343  Biso   1.000  C
+  H77      1.0000 0.15627  0.47893  0.49913  Biso   1.000  H
+  C109     1.0000 0.11957  0.58903  0.57333  Biso   1.000  C
+  C110     1.0000 0.15587  0.64283  0.51353  Biso   1.000  C
+  H78      1.0000 0.15507  0.68283  0.51653  Biso   1.000  H
+  C111     1.0000 0.19157  0.56963  0.44713  Biso   1.000  C
+  H79      1.0000 0.21587  0.56313  0.40473  Biso   1.000  H
+  C112     1.0000 0.19207  0.63163  0.45083  Biso   1.000  C
+  H80      1.0000 0.21677  0.66503  0.41133  Biso   1.000  H
+  N29      1.0000 0.01907  0.67443  0.57663  Biso   1.000  N
+  N30      1.0000 0.07907  0.58533  0.64253  Biso   1.000  N
+  N31      1.0000 0.96737  0.65213  0.44853  Biso   1.000  N
+  N32      1.0000 0.08117  0.48883  0.63393  Biso   1.000  N
+  Zn8      1.0000 0.06524  0.66143  0.67493  Biso   1.000  Zn
+  C113     1.0000 0.66233  0.96717  0.84297  Biso   1.000  C
+  H81      1.0000 0.66543  0.92847  0.83867  Biso   1.000  H
+  C114     1.0000 0.66973  0.05787  0.89307  Biso   1.000  C
+  C115     1.0000 0.68183  0.11377  0.93887  Biso   1.000  C
+  H82      1.0000 0.70283  0.12307  0.99147  Biso   1.000  H
+  C116     1.0000 0.66123  0.15497  0.90367  Biso   1.000  C
+  H83      1.0000 0.66823  0.19287  0.93337  Biso   1.000  H
+  C117     1.0000 0.62973  0.14157  0.82297  Biso   1.000  C
+  H84      1.0000 0.61633  0.17067  0.80117  Biso   1.000  H
+  C118     1.0000 0.63853  0.04447  0.81297  Biso   1.000  C
+  C119     1.0000 0.61873  0.08667  0.77677  Biso   1.000  C
+  H85      1.0000 0.59883  0.07807  0.72337  Biso   1.000  H
+  C120     1.0000 0.72633  0.85847  0.00647  Biso   1.000  C
+  H86      1.0000 0.69863  0.84227  0.05377  Biso   1.000  H
+  C121     1.0000 0.78693  0.86327  0.90277  Biso   1.000  C
+  C122     1.0000 0.82323  0.85267  0.83677  Biso   1.000  C
+  H87      1.0000 0.82293  0.81227  0.83247  Biso   1.000  H
+  C123     1.0000 0.78623  0.92237  0.90667  Biso   1.000  C
+  C124     1.0000 0.82253  0.97617  0.84687  Biso   1.000  C
+  H88      1.0000 0.82173  0.01617  0.84987  Biso   1.000  H
+  C125     1.0000 0.85823  0.90297  0.78047  Biso   1.000  C
+  H89      1.0000 0.88253  0.89647  0.73807  Biso   1.000  H
+  C126     1.0000 0.85873  0.96497  0.78417  Biso   1.000  C
+  H90      1.0000 0.88343  0.99837  0.74467  Biso   1.000  H
+  N33      1.0000 0.68573  0.00777  0.90997  Biso   1.000  N
+  N34      1.0000 0.74573  0.91867  0.97587  Biso   1.000  N
+  N35      1.0000 0.63403  0.98547  0.78187  Biso   1.000  N
+  N36      1.0000 0.74783  0.82217  0.96727  Biso   1.000  N
+  Zn9      1.0000 0.73190  0.99477  0.00827  Biso   1.000  Zn
+  C127     1.0000 0.30050  0.97150  0.82370  Biso   1.000  C
+  H91      1.0000 0.26180  0.92970  0.82800  Biso   1.000  H
+  C128     1.0000 0.39120  0.05480  0.77360  Biso   1.000  C
+  C129     1.0000 0.44710  0.09860  0.72780  Biso   1.000  C
+  H92      1.0000 0.45640  0.08690  0.67520  Biso   1.000  H
+  C130     1.0000 0.48830  0.16040  0.76300  Biso   1.000  C
+  H93      1.0000 0.52620  0.19130  0.73330  Biso   1.000  H
+  C131     1.0000 0.47490  0.17850  0.84370  Biso   1.000  C
+  H94      1.0000 0.50400  0.22100  0.86550  Biso   1.000  H
+  C132     1.0000 0.37780  0.07260  0.85370  Biso   1.000  C
+  C133     1.0000 0.42000  0.13460  0.88990  Biso   1.000  C
+  H95      1.0000 0.41140  0.14590  0.94330  Biso   1.000  H
+  C134     1.0000 0.19180  0.79880  0.66020  Biso   1.000  C
+  H96      1.0000 0.17560  0.81030  0.61290  Biso   1.000  H
+  C135     1.0000 0.19660  0.74300  0.76390  Biso   1.000  C
+  C136     1.0000 0.18600  0.69610  0.82990  Biso   1.000  C
+  H97      1.0000 0.14560  0.65600  0.83420  Biso   1.000  H
+  C137     1.0000 0.25570  0.80280  0.76000  Biso   1.000  C
+  C138     1.0000 0.30950  0.82030  0.81980  Biso   1.000  C
+  H98      1.0000 0.34950  0.86110  0.81680  Biso   1.000  H
+  C139     1.0000 0.23630  0.71140  0.88620  Biso   1.000  C
+  H99      1.0000 0.22980  0.68060  0.92860  Biso   1.000  H
+  C140     1.0000 0.29830  0.77290  0.88250  Biso   1.000  C
+  H100     1.0000 0.33170  0.78160  0.92200  Biso   1.000  H
+  N37      1.0000 0.34110  0.98870  0.75670  Biso   1.000  N
+  N38      1.0000 0.25200  0.83960  0.69080  Biso   1.000  N
+  N39      1.0000 0.31880  0.01810  0.88480  Biso   1.000  N
+  N40      1.0000 0.15550  0.74100  0.69940  Biso   1.000  N
+  Zn10     1.0000 0.32810  0.92953  0.65840  Biso   1.000  Zn
+  C141     1.0000 0.96717  0.30483  0.15703  Biso   1.000  C
+  H101     1.0000 0.92847  0.26303  0.16133  Biso   1.000  H
+  C142     1.0000 0.05787  0.38813  0.10693  Biso   1.000  C
+  C143     1.0000 0.11377  0.43193  0.06113  Biso   1.000  C
+  H102     1.0000 0.12307  0.42023  0.00853  Biso   1.000  H
+  C144     1.0000 0.15497  0.49373  0.09633  Biso   1.000  C
+  H103     1.0000 0.19287  0.52463  0.06663  Biso   1.000  H
+  C145     1.0000 0.14157  0.51183  0.17703  Biso   1.000  C
+  H104     1.0000 0.17067  0.55433  0.19883  Biso   1.000  H
+  C146     1.0000 0.04447  0.40593  0.18703  Biso   1.000  C
+  C147     1.0000 0.08667  0.46793  0.22323  Biso   1.000  C
+  H105     1.0000 0.07807  0.47923  0.27663  Biso   1.000  H
+  C148     1.0000 0.85847  0.13213  0.99353  Biso   1.000  C
+  H106     1.0000 0.84227  0.14363  0.94623  Biso   1.000  H
+  C149     1.0000 0.86327  0.07633  0.09723  Biso   1.000  C
+  C150     1.0000 0.85267  0.02943  0.16323  Biso   1.000  C
+  H107     1.0000 0.81227  0.98933  0.16753  Biso   1.000  H
+  C151     1.0000 0.92237  0.13613  0.09333  Biso   1.000  C
+  C152     1.0000 0.97617  0.15363  0.15313  Biso   1.000  C
+  H108     1.0000 0.01617  0.19443  0.15013  Biso   1.000  H
+  C153     1.0000 0.90297  0.04473  0.21953  Biso   1.000  C
+  H109     1.0000 0.89647  0.01393  0.26193  Biso   1.000  H
+  C154     1.0000 0.96497  0.10623  0.21583  Biso   1.000  C
+  H110     1.0000 0.99837  0.11493  0.25533  Biso   1.000  H
+  N41      1.0000 0.00777  0.32203  0.09003  Biso   1.000  N
+  N42      1.0000 0.91867  0.17293  0.02413  Biso   1.000  N
+  N43      1.0000 0.98547  0.35143  0.21813  Biso   1.000  N
+  N44      1.0000 0.82217  0.07433  0.03273  Biso   1.000  N
+  Zn11     1.0000 0.99477  0.26286  0.99173  Biso   1.000  Zn
+  C155     1.0000 0.63383  0.63817  0.49037  Biso   1.000  C
+  H111     1.0000 0.59513  0.59637  0.49467  Biso   1.000  H
+  C156     1.0000 0.72453  0.72147  0.44027  Biso   1.000  C
+  C157     1.0000 0.78043  0.76527  0.39447  Biso   1.000  C
+  H112     1.0000 0.78973  0.75357  0.34187  Biso   1.000  H
+  C158     1.0000 0.82163  0.82707  0.42967  Biso   1.000  C
+  H113     1.0000 0.85953  0.85797  0.39997  Biso   1.000  H
+  C159     1.0000 0.80823  0.84517  0.51037  Biso   1.000  C
+  H114     1.0000 0.83733  0.88767  0.53217  Biso   1.000  H
+  C160     1.0000 0.71113  0.73927  0.52037  Biso   1.000  C
+  C161     1.0000 0.75333  0.80127  0.55657  Biso   1.000  C
+  H115     1.0000 0.74473  0.81257  0.60997  Biso   1.000  H
+  C162     1.0000 0.52513  0.46547  0.32687  Biso   1.000  C
+  H116     1.0000 0.50893  0.47697  0.27957  Biso   1.000  H
+  C163     1.0000 0.52993  0.40967  0.43057  Biso   1.000  C
+  C164     1.0000 0.51933  0.36277  0.49657  Biso   1.000  C
+  H117     1.0000 0.47893  0.32267  0.50087  Biso   1.000  H
+  C165     1.0000 0.58903  0.46947  0.42667  Biso   1.000  C
+  C166     1.0000 0.64283  0.48697  0.48647  Biso   1.000  C
+  H118     1.0000 0.68283  0.52777  0.48347  Biso   1.000  H
+  C167     1.0000 0.56963  0.37807  0.55287  Biso   1.000  C
+  H119     1.0000 0.56313  0.34727  0.59527  Biso   1.000  H
+  C168     1.0000 0.63163  0.43957  0.54917  Biso   1.000  C
+  H120     1.0000 0.66503  0.44827  0.58867  Biso   1.000  H
+  N45      1.0000 0.67443  0.65537  0.42337  Biso   1.000  N
+  N46      1.0000 0.58533  0.50627  0.35747  Biso   1.000  N
+  N47      1.0000 0.65213  0.68477  0.55147  Biso   1.000  N
+  N48      1.0000 0.48883  0.40767  0.36607  Biso   1.000  N
+  Zn12     1.0000 0.66143  0.59620  0.32507  Biso   1.000  Zn
+  C169     1.0000 0.02850  0.32900  0.82370  Biso   1.000  C
+  H121     1.0000 0.07030  0.33210  0.82800  Biso   1.000  H
+  C170     1.0000 0.94520  0.33640  0.77360  Biso   1.000  C
+  C171     1.0000 0.90140  0.34850  0.72780  Biso   1.000  C
+  H122     1.0000 0.91310  0.36950  0.67520  Biso   1.000  H
+  C172     1.0000 0.83960  0.32790  0.76300  Biso   1.000  C
+  H123     1.0000 0.80870  0.33490  0.73330  Biso   1.000  H
+  C173     1.0000 0.82150  0.29640  0.84370  Biso   1.000  C
+  H124     1.0000 0.77900  0.28300  0.86550  Biso   1.000  H
+  C174     1.0000 0.92740  0.30520  0.85370  Biso   1.000  C
+  C175     1.0000 0.86540  0.28540  0.88990  Biso   1.000  C
+  H125     1.0000 0.85410  0.26550  0.94330  Biso   1.000  H
+  C176     1.0000 0.20120  0.39300  0.66020  Biso   1.000  C
+  H126     1.0000 0.18970  0.36530  0.61290  Biso   1.000  H
+  C177     1.0000 0.25700  0.45360  0.76390  Biso   1.000  C
+  C178     1.0000 0.30390  0.48990  0.82990  Biso   1.000  C
+  H127     1.0000 0.34400  0.48960  0.83420  Biso   1.000  H
+  C179     1.0000 0.19720  0.45290  0.76000  Biso   1.000  C
+  C180     1.0000 0.17970  0.48920  0.81980  Biso   1.000  C
+  H128     1.0000 0.13890  0.48840  0.81680  Biso   1.000  H
+  C181     1.0000 0.28860  0.52490  0.88620  Biso   1.000  C
+  H129     1.0000 0.31940  0.54920  0.92860  Biso   1.000  H
+  C182     1.0000 0.22710  0.52540  0.88250  Biso   1.000  C
+  H130     1.0000 0.21840  0.55010  0.92200  Biso   1.000  H
+  N49      1.0000 0.01130  0.35240  0.75670  Biso   1.000  N
+  N50      1.0000 0.16040  0.41240  0.69080  Biso   1.000  N
+  N51      1.0000 0.98190  0.30070  0.88480  Biso   1.000  N
+  N52      1.0000 0.25900  0.41450  0.69940  Biso   1.000  N
+  Zn13     1.0000 0.07047  0.39857  0.65840  Biso   1.000  Zn
+  C183     1.0000 0.69517  0.66233  0.15703  Biso   1.000  C
+  H131     1.0000 0.73697  0.66543  0.16133  Biso   1.000  H
+  C184     1.0000 0.61187  0.66973  0.10693  Biso   1.000  C
+  C185     1.0000 0.56807  0.68183  0.06113  Biso   1.000  C
+  H132     1.0000 0.57977  0.70283  0.00853  Biso   1.000  H
+  C186     1.0000 0.50627  0.66123  0.09633  Biso   1.000  C
+  H133     1.0000 0.47537  0.66823  0.06663  Biso   1.000  H
+  C187     1.0000 0.48817  0.62973  0.17703  Biso   1.000  C
+  H134     1.0000 0.44567  0.61633  0.19883  Biso   1.000  H
+  C188     1.0000 0.59407  0.63853  0.18703  Biso   1.000  C
+  C189     1.0000 0.53207  0.61873  0.22323  Biso   1.000  C
+  H135     1.0000 0.52077  0.59883  0.27663  Biso   1.000  H
+  C190     1.0000 0.86787  0.72633  0.99353  Biso   1.000  C
+  H136     1.0000 0.85637  0.69863  0.94623  Biso   1.000  H
+  C191     1.0000 0.92367  0.78693  0.09723  Biso   1.000  C
+  C192     1.0000 0.97057  0.82323  0.16323  Biso   1.000  C
+  H137     1.0000 0.01067  0.82293  0.16753  Biso   1.000  H
+  C193     1.0000 0.86387  0.78623  0.09333  Biso   1.000  C
+  C194     1.0000 0.84637  0.82253  0.15313  Biso   1.000  C
+  H138     1.0000 0.80557  0.82173  0.15013  Biso   1.000  H
+  C195     1.0000 0.95527  0.85823  0.21953  Biso   1.000  C
+  H139     1.0000 0.98607  0.88253  0.26193  Biso   1.000  H
+  C196     1.0000 0.89377  0.85873  0.21583  Biso   1.000  C
+  H140     1.0000 0.88507  0.88343  0.25533  Biso   1.000  H
+  N53      1.0000 0.67797  0.68573  0.09003  Biso   1.000  N
+  N54      1.0000 0.82707  0.74573  0.02413  Biso   1.000  N
+  N55      1.0000 0.64857  0.63403  0.21813  Biso   1.000  N
+  N56      1.0000 0.92567  0.74783  0.03273  Biso   1.000  N
+  Zn14     1.0000 0.73714  0.73190  0.99173  Biso   1.000  Zn
+  C197     1.0000 0.36183  0.99567  0.49037  Biso   1.000  C
+  H141     1.0000 0.40363  0.99877  0.49467  Biso   1.000  H
+  C198     1.0000 0.27853  0.00307  0.44027  Biso   1.000  C
+  C199     1.0000 0.23473  0.01517  0.39447  Biso   1.000  C
+  H142     1.0000 0.24643  0.03617  0.34187  Biso   1.000  H
+  C200     1.0000 0.17293  0.99457  0.42967  Biso   1.000  C
+  H143     1.0000 0.14203  0.00157  0.39997  Biso   1.000  H
+  C201     1.0000 0.15483  0.96307  0.51037  Biso   1.000  C
+  H144     1.0000 0.11233  0.94967  0.53217  Biso   1.000  H
+  C202     1.0000 0.26073  0.97187  0.52037  Biso   1.000  C
+  C203     1.0000 0.19873  0.95207  0.55657  Biso   1.000  C
+  H145     1.0000 0.18743  0.93217  0.60997  Biso   1.000  H
+  C204     1.0000 0.53453  0.05967  0.32687  Biso   1.000  C
+  H146     1.0000 0.52303  0.03197  0.27957  Biso   1.000  H
+  C205     1.0000 0.59033  0.12027  0.43057  Biso   1.000  C
+  C206     1.0000 0.63723  0.15657  0.49657  Biso   1.000  C
+  H147     1.0000 0.67733  0.15627  0.50087  Biso   1.000  H
+  C207     1.0000 0.53053  0.11957  0.42667  Biso   1.000  C
+  C208     1.0000 0.51303  0.15587  0.48647  Biso   1.000  C
+  H148     1.0000 0.47223  0.15507  0.48347  Biso   1.000  H
+  C209     1.0000 0.62193  0.19157  0.55287  Biso   1.000  C
+  H149     1.0000 0.65273  0.21587  0.59527  Biso   1.000  H
+  C210     1.0000 0.56043  0.19207  0.54917  Biso   1.000  C
+  H150     1.0000 0.55173  0.21677  0.58867  Biso   1.000  H
+  N57      1.0000 0.34463  0.01907  0.42337  Biso   1.000  N
+  N58      1.0000 0.49373  0.07907  0.35747  Biso   1.000  N
+  N59      1.0000 0.31523  0.96737  0.55147  Biso   1.000  N
+  N60      1.0000 0.59233  0.08117  0.36607  Biso   1.000  N
+  Zn15     1.0000 0.40380  0.06524  0.32507  Biso   1.000  Zn
+  C211     1.0000 0.67100  0.69950  0.82370  Biso   1.000  C
+  H151     1.0000 0.66790  0.73820  0.82800  Biso   1.000  H
+  C212     1.0000 0.66360  0.60880  0.77360  Biso   1.000  C
+  C213     1.0000 0.65150  0.55290  0.72780  Biso   1.000  C
+  H152     1.0000 0.63050  0.54360  0.67520  Biso   1.000  H
+  C214     1.0000 0.67210  0.51170  0.76300  Biso   1.000  C
+  H153     1.0000 0.66510  0.47380  0.73330  Biso   1.000  H
+  C215     1.0000 0.70360  0.52510  0.84370  Biso   1.000  C
+  H154     1.0000 0.71700  0.49600  0.86550  Biso   1.000  H
+  C216     1.0000 0.69480  0.62220  0.85370  Biso   1.000  C
+  C217     1.0000 0.71460  0.58000  0.88990  Biso   1.000  C
+  H155     1.0000 0.73450  0.58860  0.94330  Biso   1.000  H
+  C218     1.0000 0.60700  0.80820  0.66020  Biso   1.000  C
+  H156     1.0000 0.63470  0.82440  0.61290  Biso   1.000  H
+  C219     1.0000 0.54640  0.80340  0.76390  Biso   1.000  C
+  C220     1.0000 0.51010  0.81400  0.82990  Biso   1.000  C
+  H157     1.0000 0.51040  0.85440  0.83420  Biso   1.000  H
+  C221     1.0000 0.54710  0.74430  0.76000  Biso   1.000  C
+  C222     1.0000 0.51080  0.69050  0.81980  Biso   1.000  C
+  H158     1.0000 0.51160  0.65050  0.81680  Biso   1.000  H
+  C223     1.0000 0.47510  0.76370  0.88620  Biso   1.000  C
+  H159     1.0000 0.45080  0.77020  0.92860  Biso   1.000  H
+  C224     1.0000 0.47460  0.70170  0.88250  Biso   1.000  C
+  H160     1.0000 0.44990  0.66830  0.92200  Biso   1.000  H
+  N61      1.0000 0.64760  0.65890  0.75670  Biso   1.000  N
+  N62      1.0000 0.58760  0.74800  0.69080  Biso   1.000  N
+  N63      1.0000 0.69930  0.68120  0.88480  Biso   1.000  N
+  N64      1.0000 0.58550  0.84450  0.69940  Biso   1.000  N
+  Zn16     1.0000 0.60143  0.67190  0.65840  Biso   1.000  Zn
+  C225     1.0000 0.33767  0.03283  0.15703  Biso   1.000  C
+  H161     1.0000 0.33457  0.07153  0.16133  Biso   1.000  H
+  C226     1.0000 0.33027  0.94213  0.10693  Biso   1.000  C
+  C227     1.0000 0.31817  0.88623  0.06113  Biso   1.000  C
+  H162     1.0000 0.29717  0.87693  0.00853  Biso   1.000  H
+  C228     1.0000 0.33877  0.84503  0.09633  Biso   1.000  C
+  H163     1.0000 0.33177  0.80713  0.06663  Biso   1.000  H
+  C229     1.0000 0.37027  0.85843  0.17703  Biso   1.000  C
+  H164     1.0000 0.38367  0.82933  0.19883  Biso   1.000  H
+  C230     1.0000 0.36147  0.95553  0.18703  Biso   1.000  C
+  C231     1.0000 0.38127  0.91333  0.22323  Biso   1.000  C
+  H165     1.0000 0.40117  0.92193  0.27663  Biso   1.000  H
+  C232     1.0000 0.27367  0.14153  0.99353  Biso   1.000  C
+  H166     1.0000 0.30137  0.15773  0.94623  Biso   1.000  H
+  C233     1.0000 0.21307  0.13673  0.09723  Biso   1.000  C
+  C234     1.0000 0.17677  0.14733  0.16323  Biso   1.000  C
+  H167     1.0000 0.17707  0.18773  0.16753  Biso   1.000  H
+  C235     1.0000 0.21377  0.07763  0.09333  Biso   1.000  C
+  C236     1.0000 0.17747  0.02383  0.15313  Biso   1.000  C
+  H168     1.0000 0.17827  0.98383  0.15013  Biso   1.000  H
+  C237     1.0000 0.14177  0.09703  0.21953  Biso   1.000  C
+  H169     1.0000 0.11747  0.10353  0.26193  Biso   1.000  H
+  C238     1.0000 0.14127  0.03503  0.21583  Biso   1.000  C
+  H170     1.0000 0.11657  0.00163  0.25533  Biso   1.000  H
+  N65      1.0000 0.31427  0.99223  0.09003  Biso   1.000  N
+  N66      1.0000 0.25427  0.08133  0.02413  Biso   1.000  N
+  N67      1.0000 0.36597  0.01453  0.21813  Biso   1.000  N
+  N68      1.0000 0.25217  0.17783  0.03273  Biso   1.000  N
+  Zn17     1.0000 0.26810  0.00523  0.99173  Biso   1.000  Zn
+  C239     1.0000 0.00433  0.36617  0.49037  Biso   1.000  C
+  H171     1.0000 0.00123  0.40487  0.49467  Biso   1.000  H
+  C240     1.0000 0.99693  0.27547  0.44027  Biso   1.000  C
+  C241     1.0000 0.98483  0.21957  0.39447  Biso   1.000  C
+  H172     1.0000 0.96383  0.21027  0.34187  Biso   1.000  H
+  C242     1.0000 0.00543  0.17837  0.42967  Biso   1.000  C
+  H173     1.0000 0.99843  0.14047  0.39997  Biso   1.000  H
+  C243     1.0000 0.03693  0.19177  0.51037  Biso   1.000  C
+  H174     1.0000 0.05033  0.16267  0.53217  Biso   1.000  H
+  C244     1.0000 0.02813  0.28887  0.52037  Biso   1.000  C
+  C245     1.0000 0.04793  0.24667  0.55657  Biso   1.000  C
+  H175     1.0000 0.06783  0.25527  0.60997  Biso   1.000  H
+  C246     1.0000 0.94033  0.47487  0.32687  Biso   1.000  C
+  H176     1.0000 0.96803  0.49107  0.27957  Biso   1.000  H
+  C247     1.0000 0.87973  0.47007  0.43057  Biso   1.000  C
+  C248     1.0000 0.84343  0.48067  0.49657  Biso   1.000  C
+  H177     1.0000 0.84373  0.52107  0.50087  Biso   1.000  H
+  C249     1.0000 0.88043  0.41097  0.42667  Biso   1.000  C
+  C250     1.0000 0.84413  0.35717  0.48647  Biso   1.000  C
+  H178     1.0000 0.84493  0.31717  0.48347  Biso   1.000  H
+  C251     1.0000 0.80843  0.43037  0.55287  Biso   1.000  C
+  H179     1.0000 0.78413  0.43687  0.59527  Biso   1.000  H
+  C252     1.0000 0.80793  0.36837  0.54917  Biso   1.000  C
+  H180     1.0000 0.78323  0.33497  0.58867  Biso   1.000  H
+  N69      1.0000 0.98093  0.32557  0.42337  Biso   1.000  N
+  N70      1.0000 0.92093  0.41467  0.35747  Biso   1.000  N
+  N71      1.0000 0.03263  0.34787  0.55147  Biso   1.000  N
+  N72      1.0000 0.91883  0.51117  0.36607  Biso   1.000  N
+  Zn18     1.0000 0.93476  0.33857  0.32507  Biso   1.000  Zn

examples/mof/structures/ZIF-8.cif

@@ -0,0 +1,162 @@
+data_OFERUN_clean
+_audit_creation_date              2014-07-02
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    14.7138
+_cell_length_b                    14.7138
+_cell_length_c                    14.7138
+_cell_angle_alpha                 109.4710
+_cell_angle_beta                  109.4710
+_cell_angle_gamma                 109.4710
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+Zn1    Zn    0.25000   0.75000   0.50000   0.01267  Uiso   1.00
+Zn2    Zn    0.75000   0.25000   0.50000   0.01267  Uiso   1.00
+Zn3    Zn    0.50000   0.75000   0.25000   0.01267  Uiso   1.00
+Zn4    Zn    0.50000   0.25000   0.75000   0.01267  Uiso   1.00
+Zn5    Zn    0.75000   0.50000   0.25000   0.01267  Uiso   1.00
+Zn6    Zn    0.25000   0.50000   0.75000   0.01267  Uiso   1.00
+H1     H     0.42240   0.65640   0.53660   0.01267  Uiso   1.00
+H2     H     0.31040   0.79410   0.24430   0.01267  Uiso   1.00
+H3     H     0.11980   0.88580   0.46340   0.01267  Uiso   1.00
+H4     H     0.54980   0.06610   0.75570   0.01267  Uiso   1.00
+H5     H     0.88020   0.34360   0.76600   0.01267  Uiso   1.00
+H6     H     0.45020   0.20590   0.51630   0.01267  Uiso   1.00
+H7     H     0.57760   0.11420   0.23400   0.01267  Uiso   1.00
+H8     H     0.68960   0.93390   0.48370   0.01267  Uiso   1.00
+H9     H     0.76600   0.88020   0.34360   0.01267  Uiso   1.00
+H10    H     0.51630   0.45020   0.20590   0.01267  Uiso   1.00
+H11    H     0.23400   0.57760   0.11420   0.01267  Uiso   1.00
+H12    H     0.48370   0.68960   0.93390   0.01267  Uiso   1.00
+H13    H     0.53660   0.42240   0.65640   0.01267  Uiso   1.00
+H14    H     0.24430   0.31040   0.79410   0.01267  Uiso   1.00
+H15    H     0.46340   0.11980   0.88580   0.01267  Uiso   1.00
+H16    H     0.75570   0.54980   0.06610   0.01267  Uiso   1.00
+H17    H     0.88580   0.46340   0.11980   0.01267  Uiso   1.00
+H18    H     0.06610   0.75570   0.54980   0.01267  Uiso   1.00
+H19    H     0.65640   0.53660   0.42240   0.01267  Uiso   1.00
+H20    H     0.79410   0.24430   0.31040   0.01267  Uiso   1.00
+H21    H     0.11420   0.23400   0.57760   0.01267  Uiso   1.00
+H22    H     0.93390   0.48370   0.68960   0.01267  Uiso   1.00
+H23    H     0.34360   0.76600   0.88020   0.01267  Uiso   1.00
+H24    H     0.20590   0.51630   0.45020   0.01267  Uiso   1.00
+H25    H     0.88580   0.11980   0.46340   0.01267  Uiso   1.00
+H26    H     0.06610   0.54980   0.75570   0.01267  Uiso   1.00
+H27    H     0.65640   0.42240   0.53660   0.01267  Uiso   1.00
+H28    H     0.79410   0.31040   0.24430   0.01267  Uiso   1.00
+H29    H     0.11420   0.57760   0.23400   0.01267  Uiso   1.00
+H30    H     0.93390   0.68960   0.48370   0.01267  Uiso   1.00
+H31    H     0.34360   0.88020   0.76600   0.01267  Uiso   1.00
+H32    H     0.20590   0.45020   0.51630   0.01267  Uiso   1.00
+H33    H     0.42240   0.53660   0.65640   0.01267  Uiso   1.00
+H34    H     0.31040   0.24430   0.79410   0.01267  Uiso   1.00
+H35    H     0.11980   0.46340   0.88580   0.01267  Uiso   1.00
+H36    H     0.54980   0.75570   0.06610   0.01267  Uiso   1.00
+H37    H     0.88020   0.76600   0.34360   0.01267  Uiso   1.00
+H38    H     0.45020   0.51630   0.20590   0.01267  Uiso   1.00
+H39    H     0.57760   0.23400   0.11420   0.01267  Uiso   1.00
+H40    H     0.68960   0.48370   0.93390   0.01267  Uiso   1.00
+H41    H     0.76600   0.34360   0.88020   0.01267  Uiso   1.00
+H42    H     0.51630   0.20590   0.45020   0.01267  Uiso   1.00
+H43    H     0.23400   0.11420   0.57760   0.01267  Uiso   1.00
+H44    H     0.48370   0.93390   0.68960   0.01267  Uiso   1.00
+H45    H     0.53660   0.65640   0.42240   0.01267  Uiso   1.00
+H46    H     0.24430   0.79410   0.31040   0.01267  Uiso   1.00
+H47    H     0.46340   0.88580   0.11980   0.01267  Uiso   1.00
+H48    H     0.75570   0.06610   0.54980   0.01267  Uiso   1.00
+H49    H     0.37010   0.88180   0.37010   0.01267  Uiso   1.00
+H50    H     0.51170   0.00000   0.62990   0.01267  Uiso   1.00
+H51    H     0.48830   0.11820   0.48830   0.01267  Uiso   1.00
+H52    H     0.62990   0.00000   0.51170   0.01267  Uiso   1.00
+H53    H     0.48830   0.48830   0.11820   0.01267  Uiso   1.00
+H54    H     0.51170   0.62990  -0.00000   0.01267  Uiso   1.00
+H55    H     0.37010   0.37010   0.88180   0.01267  Uiso   1.00
+H56    H     0.62990   0.51170  -0.00000   0.01267  Uiso   1.00
+H57    H     0.00000   0.62990   0.51170   0.01267  Uiso   1.00
+H58    H     0.88180   0.37010   0.37010   0.01267  Uiso   1.00
+H59    H     0.00000   0.51170   0.62990   0.01267  Uiso   1.00
+H60    H     0.11820   0.48830   0.48830   0.01267  Uiso   1.00
+C1     C     0.41456   0.68356   0.47280   0.01267  Uiso   1.00
+C2     C     0.21076   0.94176   0.52720   0.01267  Uiso   1.00
+C3     C     0.78924   0.31644   0.73100   0.01267  Uiso   1.00
+C4     C     0.58544   0.05824   0.26900   0.01267  Uiso   1.00
+C5     C     0.73100   0.78924   0.31644   0.01267  Uiso   1.00
+C6     C     0.26900   0.58544   0.05824   0.01267  Uiso   1.00
+C7     C     0.47280   0.41456   0.68356   0.01267  Uiso   1.00
+C8     C     0.52720   0.21076   0.94176   0.01267  Uiso   1.00
+C9     C     0.94176   0.52720   0.21076   0.01267  Uiso   1.00
+C10    C     0.68356   0.47280   0.41456   0.01267  Uiso   1.00
+C11    C     0.05824   0.26900   0.58544   0.01267  Uiso   1.00
+C12    C     0.31644   0.73100   0.78924   0.01267  Uiso   1.00
+C13    C     0.94176   0.21076   0.52720   0.01267  Uiso   1.00
+C14    C     0.68356   0.41456   0.47280   0.01267  Uiso   1.00
+C15    C     0.05824   0.58544   0.26900   0.01267  Uiso   1.00
+C16    C     0.31644   0.78924   0.73100   0.01267  Uiso   1.00
+C17    C     0.41456   0.47280   0.68356   0.01267  Uiso   1.00
+C18    C     0.21076   0.52720   0.94176   0.01267  Uiso   1.00
+C19    C     0.78924   0.73100   0.31644   0.01267  Uiso   1.00
+C20    C     0.58544   0.26900   0.05824   0.01267  Uiso   1.00
+C21    C     0.73100   0.31644   0.78924   0.01267  Uiso   1.00
+C22    C     0.26900   0.05824   0.58544   0.01267  Uiso   1.00
+C23    C     0.47280   0.68356   0.41456   0.01267  Uiso   1.00
+C24    C     0.52720   0.94176   0.21076   0.01267  Uiso   1.00
+C25    C     0.37300   0.75680   0.37300   0.01267  Uiso   1.00
+C26    C     0.31950   0.80580   0.31950   0.01267  Uiso   1.00
+C27    C     0.38380   1.00000   0.62700   0.01267  Uiso   1.00
+C28    C     0.48630   1.00000   0.68050   0.01267  Uiso   1.00
+C29    C     0.61620   0.24320   0.61620   0.01267  Uiso   1.00
+C30    C     0.51370   0.19420   0.51370   0.01267  Uiso   1.00
+C31    C     0.62700  -0.00000   0.38380   0.01267  Uiso   1.00
+C32    C     0.68050   0.00000   0.48630   0.01267  Uiso   1.00
+C33    C     0.61620   0.61620   0.24320   0.01267  Uiso   1.00
+C34    C     0.51370   0.51370   0.19420   0.01267  Uiso   1.00
+C35    C     0.38380   0.62700  -0.00000   0.01267  Uiso   1.00
+C36    C     0.48630   0.68050  -0.00000   0.01267  Uiso   1.00
+C37    C     0.37300   0.37300   0.75680   0.01267  Uiso   1.00
+C38    C     0.31950   0.31950   0.80580   0.01267  Uiso   1.00
+C39    C     0.62700   0.38380  -0.00000   0.01267  Uiso   1.00
+C40    C     0.68050   0.48630  -0.00000   0.01267  Uiso   1.00
+C41    C     0.00000   0.62700   0.38380   0.01267  Uiso   1.00
+C42    C     0.00000   0.68050   0.48630   0.01267  Uiso   1.00
+C43    C     0.75680   0.37300   0.37300   0.01267  Uiso   1.00
+C44    C     0.80580   0.31950   0.31950   0.01267  Uiso   1.00
+C45    C     0.00000   0.38380   0.62700   0.01267  Uiso   1.00
+C46    C     0.00000   0.48630   0.68050   0.01267  Uiso   1.00
+C47    C     0.24320   0.61620   0.61620   0.01267  Uiso   1.00
+C48    C     0.19420   0.51370   0.51370   0.01267  Uiso   1.00
+N1     N     0.35145   0.72798   0.44533   0.01267  Uiso   1.00
+N2     N     0.28265   0.90612   0.55467   0.01267  Uiso   1.00
+N3     N     0.71735   0.27202   0.62347   0.01267  Uiso   1.00
+N4     N     0.64855   0.09388   0.37653   0.01267  Uiso   1.00
+N5     N     0.62347   0.71735   0.27202   0.01267  Uiso   1.00
+N6     N     0.37653   0.64855   0.09388   0.01267  Uiso   1.00
+N7     N     0.44533   0.35145   0.72798   0.01267  Uiso   1.00
+N8     N     0.55467   0.28265   0.90612   0.01267  Uiso   1.00
+N9     N     0.90612   0.55467   0.28265   0.01267  Uiso   1.00
+N10    N     0.72798   0.44533   0.35145   0.01267  Uiso   1.00
+N11    N     0.09388   0.37653   0.64855   0.01267  Uiso   1.00
+N12    N     0.27202   0.62347   0.71735   0.01267  Uiso   1.00
+N13    N     0.90612   0.28265   0.55467   0.01267  Uiso   1.00
+N14    N     0.72798   0.35145   0.44533   0.01267  Uiso   1.00
+N15    N     0.09388   0.64855   0.37653   0.01267  Uiso   1.00
+N16    N     0.27202   0.71735   0.62347   0.01267  Uiso   1.00
+N17    N     0.35145   0.44533   0.72798   0.01267  Uiso   1.00
+N18    N     0.28265   0.55467   0.90612   0.01267  Uiso   1.00
+N19    N     0.71735   0.62347   0.27202   0.01267  Uiso   1.00
+N20    N     0.64855   0.37653   0.09388   0.01267  Uiso   1.00
+N21    N     0.62347   0.27202   0.71735   0.01267  Uiso   1.00
+N22    N     0.37653   0.09388   0.64855   0.01267  Uiso   1.00
+N23    N     0.44533   0.72798   0.35145   0.01267  Uiso   1.00
+N24    N     0.55467   0.90612   0.28265   0.01267  Uiso   1.00

examples/mof/structures/Zn-MOF-74.cif

@@ -0,0 +1,186 @@
+data_image0
+_cell_length_a       26.179
+_cell_length_b       26.179
+_cell_length_c       6.652
+_cell_angle_alpha    90
+_cell_angle_beta     90
+_cell_angle_gamma    120
+
+_symmetry_space_group_name_H-M    "P 1"
+_symmetry_int_tables_number       1
+
+loop_
+  _symmetry_equiv_pos_as_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_label
+  _atom_site_occupancy
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_thermal_displace_type
+  _atom_site_B_iso_or_equiv
+  _atom_site_type_symbol
+  Zn1      1.0000 0.38790  0.35068  0.15211  Biso   1.000  Zn
+  C1       1.0000 0.32290  0.20386  0.28779  Biso   1.000  C
+  C2       1.0000 0.34291  0.22040  0.09164  Biso   1.000  C
+  C3       1.0000 0.35335  0.18320  0.97052  Biso   1.000  C
+  H1       1.0000 0.36889  0.19605  0.81817  Biso   1.000  H
+  C4       1.0000 0.31168  0.24386  0.41805  Biso   1.000  C
+  O1       1.0000 0.32032  0.29230  0.35040  Biso   1.000  O
+  O2       1.0000 0.29364  0.22895  0.59490  Biso   1.000  O
+  O3       1.0000 0.35220  0.27243  0.01900  Biso   1.000  O
+  Zn2      1.0000 0.05457  0.68401  0.48544  Biso   1.000  Zn
+  C5       1.0000 0.98957  0.53719  0.62112  Biso   1.000  C
+  C6       1.0000 0.00958  0.55373  0.42497  Biso   1.000  C
+  C7       1.0000 0.02002  0.51653  0.30385  Biso   1.000  C
+  H2       1.0000 0.03556  0.52938  0.15150  Biso   1.000  H
+  C8       1.0000 0.97835  0.57719  0.75138  Biso   1.000  C
+  O4       1.0000 0.98699  0.62563  0.68373  Biso   1.000  O
+  O5       1.0000 0.96031  0.56228  0.92823  Biso   1.000  O
+  O6       1.0000 0.01887  0.60576  0.35233  Biso   1.000  O
+  Zn3      1.0000 0.72123  0.01735  0.81878  Biso   1.000  Zn
+  C9       1.0000 0.65623  0.87053  0.95446  Biso   1.000  C
+  C10      1.0000 0.67624  0.88707  0.75831  Biso   1.000  C
+  C11      1.0000 0.68668  0.84987  0.63719  Biso   1.000  C
+  H3       1.0000 0.70222  0.86272  0.48484  Biso   1.000  H
+  C12      1.0000 0.64501  0.91053  0.08472  Biso   1.000  C
+  O7       1.0000 0.65365  0.95897  0.01707  Biso   1.000  O
+  O8       1.0000 0.62697  0.89562  0.26157  Biso   1.000  O
+  O9       1.0000 0.68553  0.93910  0.68567  Biso   1.000  O
+  Zn4      1.0000 0.64932  0.03722  0.15211  Biso   1.000  Zn
+  C13      1.0000 0.79614  0.11904  0.28779  Biso   1.000  C
+  C14      1.0000 0.77960  0.12251  0.09164  Biso   1.000  C
+  C15      1.0000 0.81680  0.17015  0.97052  Biso   1.000  C
+  H4       1.0000 0.80395  0.17284  0.81817  Biso   1.000  H
+  C16      1.0000 0.75614  0.06782  0.41805  Biso   1.000  C
+  O10      1.0000 0.70770  0.02802  0.35040  Biso   1.000  O
+  O11      1.0000 0.77105  0.06469  0.59490  Biso   1.000  O
+  O12      1.0000 0.72757  0.07977  0.01900  Biso   1.000  O
+  Zn5      1.0000 0.31599  0.37055  0.48544  Biso   1.000  Zn
+  C17      1.0000 0.46281  0.45237  0.62112  Biso   1.000  C
+  C18      1.0000 0.44627  0.45584  0.42497  Biso   1.000  C
+  C19      1.0000 0.48347  0.50348  0.30385  Biso   1.000  C
+  H5       1.0000 0.47062  0.50617  0.15150  Biso   1.000  H
+  C20      1.0000 0.42281  0.40115  0.75138  Biso   1.000  C
+  O13      1.0000 0.37437  0.36135  0.68373  Biso   1.000  O
+  O14      1.0000 0.43772  0.39802  0.92823  Biso   1.000  O
+  O15      1.0000 0.39424  0.41310  0.35233  Biso   1.000  O
+  Zn6      1.0000 0.98265  0.70389  0.81878  Biso   1.000  Zn
+  C21      1.0000 0.12947  0.78571  0.95446  Biso   1.000  C
+  C22      1.0000 0.11293  0.78918  0.75831  Biso   1.000  C
+  C23      1.0000 0.15013  0.83682  0.63719  Biso   1.000  C
+  H6       1.0000 0.13728  0.83951  0.48484  Biso   1.000  H
+  C24      1.0000 0.08947  0.73449  0.08472  Biso   1.000  C
+  O16      1.0000 0.04103  0.69469  0.01707  Biso   1.000  O
+  O17      1.0000 0.10438  0.73136  0.26157  Biso   1.000  O
+  O18      1.0000 0.06090  0.74644  0.68567  Biso   1.000  O
+  Zn7      1.0000 0.96278  0.61210  0.15211  Biso   1.000  Zn
+  C25      1.0000 0.88096  0.67710  0.28779  Biso   1.000  C
+  C26      1.0000 0.87749  0.65709  0.09164  Biso   1.000  C
+  C27      1.0000 0.82985  0.64665  0.97052  Biso   1.000  C
+  H7       1.0000 0.82716  0.63111  0.81817  Biso   1.000  H
+  C28      1.0000 0.93218  0.68832  0.41805  Biso   1.000  C
+  O19      1.0000 0.97198  0.67968  0.35040  Biso   1.000  O
+  O20      1.0000 0.93531  0.70636  0.59490  Biso   1.000  O
+  O21      1.0000 0.92023  0.64780  0.01900  Biso   1.000  O
+  Zn8      1.0000 0.62945  0.94543  0.48544  Biso   1.000  Zn
+  C29      1.0000 0.54763  0.01043  0.62112  Biso   1.000  C
+  C30      1.0000 0.54416  0.99042  0.42497  Biso   1.000  C
+  C31      1.0000 0.49652  0.97998  0.30385  Biso   1.000  C
+  H8       1.0000 0.49383  0.96444  0.15150  Biso   1.000  H
+  C32      1.0000 0.59885  0.02165  0.75138  Biso   1.000  C
+  O22      1.0000 0.63865  0.01301  0.68373  Biso   1.000  O
+  O23      1.0000 0.60198  0.03969  0.92823  Biso   1.000  O
+  O24      1.0000 0.58690  0.98113  0.35233  Biso   1.000  O
+  Zn9      1.0000 0.29611  0.27877  0.81878  Biso   1.000  Zn
+  C33      1.0000 0.21429  0.34377  0.95446  Biso   1.000  C
+  C34      1.0000 0.21082  0.32376  0.75831  Biso   1.000  C
+  C35      1.0000 0.16318  0.31332  0.63719  Biso   1.000  C
+  H9       1.0000 0.16049  0.29778  0.48484  Biso   1.000  H
+  C36      1.0000 0.26551  0.35499  0.08472  Biso   1.000  C
+  O25      1.0000 0.30531  0.34635  0.01707  Biso   1.000  O
+  O26      1.0000 0.26864  0.37303  0.26157  Biso   1.000  O
+  O27      1.0000 0.25356  0.31447  0.68567  Biso   1.000  O
+  Zn10     1.0000 0.61210  0.64932  0.84789  Biso   1.000  Zn
+  C37      1.0000 0.67710  0.79614  0.71221  Biso   1.000  C
+  C38      1.0000 0.65709  0.77960  0.90836  Biso   1.000  C
+  C39      1.0000 0.64665  0.81680  0.02948  Biso   1.000  C
+  H10      1.0000 0.63111  0.80395  0.18183  Biso   1.000  H
+  C40      1.0000 0.68832  0.75614  0.58195  Biso   1.000  C
+  O28      1.0000 0.67968  0.70770  0.64960  Biso   1.000  O
+  O29      1.0000 0.70636  0.77105  0.40510  Biso   1.000  O
+  O30      1.0000 0.64780  0.72757  0.98100  Biso   1.000  O
+  Zn11     1.0000 0.27877  0.98265  0.18122  Biso   1.000  Zn
+  C41      1.0000 0.34377  0.12947  0.04554  Biso   1.000  C
+  C42      1.0000 0.32376  0.11293  0.24169  Biso   1.000  C
+  C43      1.0000 0.31332  0.15013  0.36281  Biso   1.000  C
+  H11      1.0000 0.29778  0.13728  0.51516  Biso   1.000  H
+  C44      1.0000 0.35499  0.08947  0.91528  Biso   1.000  C
+  O31      1.0000 0.34635  0.04103  0.98293  Biso   1.000  O
+  O32      1.0000 0.37303  0.10438  0.73843  Biso   1.000  O
+  O33      1.0000 0.31447  0.06090  0.31433  Biso   1.000  O
+  Zn12     1.0000 0.94543  0.31599  0.51456  Biso   1.000  Zn
+  C45      1.0000 0.01043  0.46281  0.37888  Biso   1.000  C
+  C46      1.0000 0.99042  0.44627  0.57503  Biso   1.000  C
+  C47      1.0000 0.97998  0.48347  0.69615  Biso   1.000  C
+  H12      1.0000 0.96444  0.47062  0.84850  Biso   1.000  H
+  C48      1.0000 0.02165  0.42281  0.24862  Biso   1.000  C
+  O34      1.0000 0.01301  0.37437  0.31627  Biso   1.000  O
+  O35      1.0000 0.03969  0.43772  0.07177  Biso   1.000  O
+  O36      1.0000 0.98113  0.39424  0.64767  Biso   1.000  O
+  Zn13     1.0000 0.35068  0.96278  0.84789  Biso   1.000  Zn
+  C49      1.0000 0.20386  0.88096  0.71221  Biso   1.000  C
+  C50      1.0000 0.22040  0.87749  0.90836  Biso   1.000  C
+  C51      1.0000 0.18320  0.82985  0.02948  Biso   1.000  C
+  H13      1.0000 0.19605  0.82716  0.18183  Biso   1.000  H
+  C52      1.0000 0.24386  0.93218  0.58195  Biso   1.000  C
+  O37      1.0000 0.29230  0.97198  0.64960  Biso   1.000  O
+  O38      1.0000 0.22895  0.93531  0.40510  Biso   1.000  O
+  O39      1.0000 0.27243  0.92023  0.98100  Biso   1.000  O
+  Zn14     1.0000 0.01735  0.29611  0.18122  Biso   1.000  Zn
+  C53      1.0000 0.87053  0.21429  0.04554  Biso   1.000  C
+  C54      1.0000 0.88707  0.21082  0.24169  Biso   1.000  C
+  C55      1.0000 0.84987  0.16318  0.36281  Biso   1.000  C
+  H14      1.0000 0.86272  0.16049  0.51516  Biso   1.000  H
+  C56      1.0000 0.91053  0.26551  0.91528  Biso   1.000  C
+  O40      1.0000 0.95897  0.30531  0.98293  Biso   1.000  O
+  O41      1.0000 0.89562  0.26864  0.73843  Biso   1.000  O
+  O42      1.0000 0.93910  0.25356  0.31433  Biso   1.000  O
+  Zn15     1.0000 0.68401  0.62945  0.51456  Biso   1.000  Zn
+  C57      1.0000 0.53719  0.54763  0.37888  Biso   1.000  C
+  C58      1.0000 0.55373  0.54416  0.57503  Biso   1.000  C
+  C59      1.0000 0.51653  0.49652  0.69615  Biso   1.000  C
+  H15      1.0000 0.52938  0.49383  0.84850  Biso   1.000  H
+  C60      1.0000 0.57719  0.59885  0.24862  Biso   1.000  C
+  O43      1.0000 0.62563  0.63865  0.31627  Biso   1.000  O
+  O44      1.0000 0.56228  0.60198  0.07177  Biso   1.000  O
+  O45      1.0000 0.60576  0.58690  0.64767  Biso   1.000  O
+  Zn16     1.0000 0.03722  0.38790  0.84789  Biso   1.000  Zn
+  C61      1.0000 0.11904  0.32290  0.71221  Biso   1.000  C
+  C62      1.0000 0.12251  0.34291  0.90836  Biso   1.000  C
+  C63      1.0000 0.17015  0.35335  0.02948  Biso   1.000  C
+  H16      1.0000 0.17284  0.36889  0.18183  Biso   1.000  H
+  C64      1.0000 0.06782  0.31168  0.58195  Biso   1.000  C
+  O46      1.0000 0.02802  0.32032  0.64960  Biso   1.000  O
+  O47      1.0000 0.06469  0.29364  0.40510  Biso   1.000  O
+  O48      1.0000 0.07977  0.35220  0.98100  Biso   1.000  O
+  Zn17     1.0000 0.70389  0.72123  0.18122  Biso   1.000  Zn
+  C65      1.0000 0.78571  0.65623  0.04554  Biso   1.000  C
+  C66      1.0000 0.78918  0.67624  0.24169  Biso   1.000  C
+  C67      1.0000 0.83682  0.68668  0.36281  Biso   1.000  C
+  H17      1.0000 0.83951  0.70222  0.51516  Biso   1.000  H
+  C68      1.0000 0.73449  0.64501  0.91528  Biso   1.000  C
+  O49      1.0000 0.69469  0.65365  0.98293  Biso   1.000  O
+  O50      1.0000 0.73136  0.62697  0.73843  Biso   1.000  O
+  O51      1.0000 0.74644  0.68553  0.31433  Biso   1.000  O
+  Zn18     1.0000 0.37055  0.05457  0.51456  Biso   1.000  Zn
+  C69      1.0000 0.45237  0.98957  0.37888  Biso   1.000  C
+  C70      1.0000 0.45584  0.00958  0.57503  Biso   1.000  C
+  C71      1.0000 0.50348  0.02002  0.69615  Biso   1.000  C
+  H18      1.0000 0.50617  0.03556  0.84850  Biso   1.000  H
+  C72      1.0000 0.40115  0.97835  0.24862  Biso   1.000  C
+  O52      1.0000 0.36135  0.98699  0.31627  Biso   1.000  O
+  O53      1.0000 0.39802  0.96031  0.07177  Biso   1.000  O
+  O54      1.0000 0.41310  0.01887  0.64767  Biso   1.000  O

examples/mof/structures/dac/CFA-1-OH(Zn).cif

@@ -0,0 +1,194 @@
+data_Zn-CFA-1-OH
+_audit_creation_date              2024-02-27
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    17.7500
+_cell_length_b                    17.7500
+_cell_length_c                    19.1920
+_cell_angle_alpha                 90.0000
+_cell_angle_beta                  90.0000
+_cell_angle_gamma                 120.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+C1     C     0.13251   0.47278   0.60099   0.01267  Uiso   1.00
+C2     C     0.52717   0.65924   0.60145   0.01267  Uiso   1.00
+C3     C     0.34054   0.86768   0.60110   0.01267  Uiso   1.00
+C4     C     0.47278   0.13251   0.39901   0.01267  Uiso   1.00
+C5     C     0.65924   0.52717   0.39855   0.01267  Uiso   1.00
+C6     C     0.86768   0.34054   0.39890   0.01267  Uiso   1.00
+C7     C     0.18881   0.43840   0.60309   0.01267  Uiso   1.00
+C8     C     0.56134   0.74988   0.60338   0.01267  Uiso   1.00
+C9     C     0.24988   0.81128   0.60314   0.01267  Uiso   1.00
+C10    C     0.43840   0.18881   0.39691   0.01267  Uiso   1.00
+C11    C     0.74988   0.56134   0.39662   0.01267  Uiso   1.00
+C12    C     0.81128   0.24988   0.39686   0.01267  Uiso   1.00
+C13    C     0.16934   0.36248   0.56642   0.01267  Uiso   1.00
+C14    C     0.63720   0.80647   0.56673   0.01267  Uiso   1.00
+C15    C     0.19332   0.83058   0.56649   0.01267  Uiso   1.00
+C16    C     0.36248   0.16934   0.43358   0.01267  Uiso   1.00
+C17    C     0.80647   0.63720   0.43327   0.01267  Uiso   1.00
+C18    C     0.83058   0.19332   0.43351   0.01267  Uiso   1.00
+C19    C     0.09438   0.32519   0.52709   0.01267  Uiso   1.00
+C20    C     0.67462   0.76899   0.52736   0.01267  Uiso   1.00
+C21    C     0.23088   0.90552   0.52715   0.01267  Uiso   1.00
+C22    C     0.32519   0.09438   0.47291   0.01267  Uiso   1.00
+C23    C     0.76899   0.67462   0.47264   0.01267  Uiso   1.00
+C24    C     0.90551   0.23088   0.47286   0.01267  Uiso   1.00
+C25    C     0.03841   0.36098   0.52299   0.01267  Uiso   1.00
+C26    C     0.63892   0.67723   0.52316   0.01267  Uiso   1.00
+C27    C     0.32263   0.96162   0.52307   0.01267  Uiso   1.00
+C28    C     0.36098   0.03841   0.47701   0.01267  Uiso   1.00
+C29    C     0.67723   0.63892   0.47685   0.01267  Uiso   1.00
+C30    C     0.96162   0.32263   0.47693   0.01267  Uiso   1.00
+C31    C     0.05648   0.43436   0.56136   0.01267  Uiso   1.00
+C32    C     0.56569   0.62180   0.56167   0.01267  Uiso   1.00
+C33    C     0.37804   0.94371   0.56146   0.01267  Uiso   1.00
+C34    C     0.43436   0.05648   0.43864   0.01267  Uiso   1.00
+C35    C     0.62180   0.56569   0.43833   0.01267  Uiso   1.00
+C36    C     0.94371   0.37804   0.43854   0.01267  Uiso   1.00
+C37    C     0.09165   0.61513   0.83198   0.01267  Uiso   1.00
+C38    C     0.38223   0.47632   0.83322   0.01267  Uiso   1.00
+C39    C     0.52377   0.90807   0.83233   0.01267  Uiso   1.00
+C40    C     0.61513   0.09165   0.16802   0.01267  Uiso   1.00
+C41    C     0.47632   0.38224   0.16679   0.01267  Uiso   1.00
+C42    C     0.90807   0.52377   0.16767   0.01267  Uiso   1.00
+C43    C     0.14157   0.62308   0.89145   0.01267  Uiso   1.00
+C44    C     0.37545   0.51853   0.89300   0.01267  Uiso   1.00
+C45    C     0.48126   0.85826   0.89172   0.01267  Uiso   1.00
+C46    C     0.62308   0.14157   0.10855   0.01267  Uiso   1.00
+C47    C     0.51853   0.37545   0.10700   0.01267  Uiso   1.00
+C48    C     0.85826   0.48126   0.10828   0.01267  Uiso   1.00
+C49    C     0.10720   0.60993   0.95871   0.01267  Uiso   1.00
+C50    C     0.38919   0.49669   0.95983   0.01267  Uiso   1.00
+C51    C     0.50192   0.89238   0.95910   0.01267  Uiso   1.00
+C52    C     0.60993   0.10720   0.04130   0.01267  Uiso   1.00
+C53    C     0.49669   0.38919   0.04017   0.01267  Uiso   1.00
+C54    C     0.89238   0.50192   0.04090   0.01267  Uiso   1.00
+C55    C     0.02065   0.58763   0.96512   0.01267  Uiso   1.00
+C56    C     0.40977   0.43115   0.96556   0.01267  Uiso   1.00
+C57    C     0.56671   0.97874   0.96561   0.01267  Uiso   1.00
+C58    C     0.58763   0.02065   0.03488   0.01267  Uiso   1.00
+C59    C     0.43115   0.40977   0.03444   0.01267  Uiso   1.00
+C60    C     0.97874   0.56671   0.03439   0.01267  Uiso   1.00
+C61    C     0.97123   0.58133   0.90446   0.01267  Uiso   1.00
+C62    C     0.41439   0.38765   0.90455   0.01267  Uiso   1.00
+C63    C     0.61033   0.02818   0.90506   0.01267  Uiso   1.00
+C64    C     0.58132   0.97123   0.09554   0.01267  Uiso   1.00
+C65    C     0.38765   0.41439   0.09545   0.01267  Uiso   1.00
+C66    C     0.02818   0.61033   0.09494   0.01267  Uiso   1.00
+C67    C     0.00475   0.59477   0.83802   0.01267  Uiso   1.00
+C68    C     0.40121   0.40880   0.83841   0.01267  Uiso   1.00
+C69    C     0.59049   0.99487   0.83854   0.01267  Uiso   1.00
+C70    C     0.59477   0.00475   0.16198   0.01267  Uiso   1.00
+C71    C     0.40880   0.40121   0.16159   0.01267  Uiso   1.00
+C72    C     0.99487   0.59049   0.16146   0.01267  Uiso   1.00
+H73    H     0.63846   0.32288   0.95223   0.01267  Uiso   1.00
+H74    H     0.32288   0.63846   0.04777   0.01267  Uiso   1.00
+H75    H     0.61542   0.00736   0.40399   0.01267  Uiso   1.00
+H76    H     0.99385   0.60840   0.40307   0.01267  Uiso   1.00
+H77    H     0.39126   0.38543   0.40039   0.01267  Uiso   1.00
+H78    H     0.00736   0.61542   0.59601   0.01267  Uiso   1.00
+H79    H     0.60840   0.99385   0.59693   0.01267  Uiso   1.00
+H80    H     0.38543   0.39126   0.59961   0.01267  Uiso   1.00
+H81    H     0.21170   0.33489   0.56893   0.01267  Uiso   1.00
+H82    H     0.66452   0.87637   0.56937   0.01267  Uiso   1.00
+H83    H     0.12341   0.78803   0.56904   0.01267  Uiso   1.00
+H84    H     0.33489   0.21170   0.43107   0.01267  Uiso   1.00
+H85    H     0.87637   0.66452   0.43063   0.01267  Uiso   1.00
+H86    H     0.78803   0.12341   0.43096   0.01267  Uiso   1.00
+H87    H     0.07809   0.26752   0.49664   0.01267  Uiso   1.00
+H88    H     0.73228   0.81052   0.49696   0.01267  Uiso   1.00
+H89    H     0.18942   0.92163   0.49663   0.01267  Uiso   1.00
+H90    H     0.26752   0.07809   0.50336   0.01267  Uiso   1.00
+H91    H     0.81052   0.73228   0.50304   0.01267  Uiso   1.00
+H92    H     0.92163   0.18942   0.50338   0.01267  Uiso   1.00
+H93    H     0.01291   0.46062   0.56161   0.01267  Uiso   1.00
+H94    H     0.53969   0.55202   0.56179   0.01267  Uiso   1.00
+H95    H     0.44784   0.98737   0.56164   0.01267  Uiso   1.00
+H96    H     0.46062   0.01291   0.43839   0.01267  Uiso   1.00
+H97    H     0.55202   0.53969   0.43821   0.01267  Uiso   1.00
+H98    H     0.98737   0.44784   0.43837   0.01267  Uiso   1.00
+H99    H     0.14705   0.61492   1.00324   0.01267  Uiso   1.00
+H100   H     0.38769   0.53261   1.00499   0.01267  Uiso   1.00
+H101   H     0.46562   0.85264   1.00331   0.01267  Uiso   1.00
+H102   H     0.61492   0.14705  -0.00324   0.01267  Uiso   1.00
+H103   H     0.53261   0.38769  -0.00499   0.01267  Uiso   1.00
+H104   H     0.85264   0.46562  -0.00331   0.01267  Uiso   1.00
+H105   H     0.90433   0.56575   0.91138   0.01267  Uiso   1.00
+H106   H     0.42832   0.33513   0.91094   0.01267  Uiso   1.00
+H107   H     0.66186   0.09497   0.91211   0.01267  Uiso   1.00
+H108   H     0.56575   0.90433   0.08862   0.01267  Uiso   1.00
+H109   H     0.33513   0.42832   0.08906   0.01267  Uiso   1.00
+H110   H     0.09497   0.66186   0.08789   0.01267  Uiso   1.00
+H111   H     0.96647   0.58994   0.79241   0.01267  Uiso   1.00
+H112   H     0.40509   0.37550   0.79231   0.01267  Uiso   1.00
+H113   H     0.62424   0.03324   0.79304   0.01267  Uiso   1.00
+H114   H     0.58994   0.96647   0.20759   0.01267  Uiso   1.00
+H115   H     0.37550   0.40509   0.20769   0.01267  Uiso   1.00
+H116   H     0.03324   0.62424   0.20696   0.01267  Uiso   1.00
+N117   N     0.25674   0.49225   0.64454   0.01267  Uiso   1.00
+N118   N     0.50751   0.76408   0.64475   0.01267  Uiso   1.00
+N119   N     0.23574   0.74326   0.64447   0.01267  Uiso   1.00
+N120   N     0.49225   0.25674   0.35546   0.01267  Uiso   1.00
+N121   N     0.76408   0.50751   0.35525   0.01267  Uiso   1.00
+N122   N     0.74326   0.23574   0.35553   0.01267  Uiso   1.00
+N123   N     0.24275   0.55512   0.66652   0.01267  Uiso   1.00
+N124   N     0.44483   0.68730   0.66694   0.01267  Uiso   1.00
+N125   N     0.31262   0.75734   0.66644   0.01267  Uiso   1.00
+N126   N     0.55512   0.24275   0.33348   0.01267  Uiso   1.00
+N127   N     0.68730   0.44483   0.33306   0.01267  Uiso   1.00
+N128   N     0.75734   0.31262   0.33356   0.01267  Uiso   1.00
+N129   N     0.16861   0.54513   0.64175   0.01267  Uiso   1.00
+N130   N     0.45493   0.62308   0.64236   0.01267  Uiso   1.00
+N131   N     0.37683   0.83158   0.64181   0.01267  Uiso   1.00
+N132   N     0.54513   0.16861   0.35825   0.01267  Uiso   1.00
+N133   N     0.62308   0.45493   0.35764   0.01267  Uiso   1.00
+N134   N     0.83158   0.37683   0.35819   0.01267  Uiso   1.00
+N135   N     0.14403   0.62971   0.77592   0.01267  Uiso   1.00
+N136   N     0.36824   0.51498   0.77747   0.01267  Uiso   1.00
+N137   N     0.48603   0.85580   0.77619   0.01267  Uiso   1.00
+N138   N     0.62971   0.14403   0.22408   0.01267  Uiso   1.00
+N139   N     0.51498   0.36825   0.22253   0.01267  Uiso   1.00
+N140   N     0.85580   0.48603   0.22381   0.01267  Uiso   1.00
+N141   N     0.22093   0.64541   0.79950   0.01267  Uiso   1.00
+N142   N     0.35368   0.57666   0.80145   0.01267  Uiso   1.00
+N143   N     0.42437   0.77904   0.79964   0.01267  Uiso   1.00
+N144   N     0.64541   0.22093   0.20050   0.01267  Uiso   1.00
+N145   N     0.57666   0.35368   0.19855   0.01267  Uiso   1.00
+N146   N     0.77904   0.42437   0.20036   0.01267  Uiso   1.00
+N147   N     0.22162   0.64202   0.86845   0.01267  Uiso   1.00
+N148   N     0.35736   0.58043   0.87053   0.01267  Uiso   1.00
+N149   N     0.41996   0.77840   0.86857   0.01267  Uiso   1.00
+N150   N     0.64202   0.22162   0.13155   0.01267  Uiso   1.00
+N151   N     0.58043   0.35736   0.12947   0.01267  Uiso   1.00
+N152   N     0.77840   0.41996   0.13143   0.01267  Uiso   1.00
+O153   O     0.68765   0.33426   0.98063   0.01267  Uiso   1.00
+O154   O     0.33426   0.68765   0.01937   0.01267  Uiso   1.00
+O155   O     0.60710   0.01200   0.35502   0.01267  Uiso   1.00
+O156   O     0.98814   0.59581   0.35401   0.01267  Uiso   1.00
+O157   O     0.40473   0.39279   0.35148   0.01267  Uiso   1.00
+O158   O     0.01200   0.60710   0.64498   0.01267  Uiso   1.00
+O159   O     0.59581   0.98814   0.64599   0.01267  Uiso   1.00
+O160   O     0.39279   0.40473   0.64852   0.01267  Uiso   1.00
+Zn161  Zn    0.33310   0.66750   0.73393   0.01267  Uiso   1.00
+Zn162  Zn    0.66750   0.33310   0.26607   0.01267  Uiso   1.00
+Zn163  Zn    0.33330   0.66822   0.92337   0.01267  Uiso   1.00
+Zn164  Zn    0.66822   0.33330   0.07663   0.01267  Uiso   1.00
+Zn165  Zn    0.12297   0.62905   0.67054   0.01267  Uiso   1.00
+Zn166  Zn    0.37052   0.49432   0.67149   0.01267  Uiso   1.00
+Zn167  Zn    0.50635   0.87704   0.67074   0.01267  Uiso   1.00
+Zn168  Zn    0.62905   0.12297   0.32946   0.01267  Uiso   1.00
+Zn169  Zn    0.49432   0.37052   0.32851   0.01267  Uiso   1.00
+Zn170  Zn    0.87704   0.50635   0.32926   0.01267  Uiso   1.00

examples/mof/structures/dac/NbOFFIVE-1-Ni.cif

@@ -0,0 +1,136 @@
+data_image0
+_cell_length_a       9.8884
+_cell_length_b       9.8884
+_cell_length_c       15.7829
+_cell_angle_alpha    90
+_cell_angle_beta     90
+_cell_angle_gamma    90
+
+_symmetry_space_group_name_H-M    "P 1"
+_symmetry_int_tables_number       1
+
+loop_
+  _symmetry_equiv_pos_as_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_label
+  _atom_site_occupancy
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_thermal_displace_type
+  _atom_site_B_iso_or_equiv
+  _atom_site_type_symbol
+  C1       1.0000 0.24340  0.15710  0.18870  Biso   1.000  C
+  H1       1.0000 0.24100  0.09370  0.14520  Biso   1.000  H
+  C2       1.0000 0.74340  0.65710  0.68870  Biso   1.000  C
+  H2       1.0000 0.74100  0.59370  0.64520  Biso   1.000  H
+  C3       1.0000 0.75660  0.84290  0.18870  Biso   1.000  C
+  H3       1.0000 0.75900  0.90630  0.14520  Biso   1.000  H
+  C4       1.0000 0.25660  0.34290  0.68870  Biso   1.000  C
+  H4       1.0000 0.25900  0.40630  0.64520  Biso   1.000  H
+  C5       1.0000 0.84290  0.24340  0.18870  Biso   1.000  C
+  H5       1.0000 0.90630  0.24100  0.14520  Biso   1.000  H
+  C6       1.0000 0.34290  0.74340  0.68870  Biso   1.000  C
+  H6       1.0000 0.40630  0.74100  0.64520  Biso   1.000  H
+  C7       1.0000 0.15710  0.75660  0.18870  Biso   1.000  C
+  H7       1.0000 0.09370  0.75900  0.14520  Biso   1.000  H
+  C8       1.0000 0.65710  0.25660  0.68870  Biso   1.000  C
+  H8       1.0000 0.59370  0.25900  0.64520  Biso   1.000  H
+  C9       1.0000 0.75660  0.15710  0.31130  Biso   1.000  C
+  H9       1.0000 0.75900  0.09370  0.35480  Biso   1.000  H
+  C10      1.0000 0.25660  0.65710  0.81130  Biso   1.000  C
+  H10      1.0000 0.25900  0.59370  0.85480  Biso   1.000  H
+  C11      1.0000 0.24340  0.84290  0.31130  Biso   1.000  C
+  H11      1.0000 0.24100  0.90630  0.35480  Biso   1.000  H
+  C12      1.0000 0.74340  0.34290  0.81130  Biso   1.000  C
+  H12      1.0000 0.74100  0.40630  0.85480  Biso   1.000  H
+  C13      1.0000 0.15710  0.24340  0.31130  Biso   1.000  C
+  H13      1.0000 0.09370  0.24100  0.35480  Biso   1.000  H
+  C14      1.0000 0.65710  0.74340  0.81130  Biso   1.000  C
+  H14      1.0000 0.59370  0.74100  0.85480  Biso   1.000  H
+  C15      1.0000 0.84290  0.75660  0.31130  Biso   1.000  C
+  H15      1.0000 0.90630  0.75900  0.35480  Biso   1.000  H
+  C16      1.0000 0.34290  0.25660  0.81130  Biso   1.000  C
+  H16      1.0000 0.40630  0.25900  0.85480  Biso   1.000  H
+  C17      1.0000 0.75660  0.84290  0.81130  Biso   1.000  C
+  H17      1.0000 0.75900  0.90630  0.85480  Biso   1.000  H
+  C18      1.0000 0.25660  0.34290  0.31130  Biso   1.000  C
+  H18      1.0000 0.25900  0.40630  0.35480  Biso   1.000  H
+  C19      1.0000 0.24340  0.15710  0.81130  Biso   1.000  C
+  H19      1.0000 0.24100  0.09370  0.85480  Biso   1.000  H
+  C20      1.0000 0.74340  0.65710  0.31130  Biso   1.000  C
+  H20      1.0000 0.74100  0.59370  0.35480  Biso   1.000  H
+  C21      1.0000 0.15710  0.75660  0.81130  Biso   1.000  C
+  H21      1.0000 0.09370  0.75900  0.85480  Biso   1.000  H
+  C22      1.0000 0.65710  0.25660  0.31130  Biso   1.000  C
+  H22      1.0000 0.59370  0.25900  0.35480  Biso   1.000  H
+  C23      1.0000 0.84290  0.24340  0.81130  Biso   1.000  C
+  H23      1.0000 0.90630  0.24100  0.85480  Biso   1.000  H
+  C24      1.0000 0.34290  0.74340  0.31130  Biso   1.000  C
+  H24      1.0000 0.40630  0.74100  0.35480  Biso   1.000  H
+  C25      1.0000 0.24340  0.84290  0.68870  Biso   1.000  C
+  H25      1.0000 0.24100  0.90630  0.64520  Biso   1.000  H
+  C26      1.0000 0.74340  0.34290  0.18870  Biso   1.000  C
+  H26      1.0000 0.74100  0.40630  0.14520  Biso   1.000  H
+  C27      1.0000 0.75660  0.15710  0.68870  Biso   1.000  C
+  H27      1.0000 0.75900  0.09370  0.64520  Biso   1.000  H
+  C28      1.0000 0.25660  0.65710  0.18870  Biso   1.000  C
+  H28      1.0000 0.25900  0.59370  0.14520  Biso   1.000  H
+  C29      1.0000 0.84290  0.75660  0.68870  Biso   1.000  C
+  H29      1.0000 0.90630  0.75900  0.64520  Biso   1.000  H
+  C30      1.0000 0.34290  0.25660  0.18870  Biso   1.000  C
+  H30      1.0000 0.40630  0.25900  0.14520  Biso   1.000  H
+  C31      1.0000 0.15710  0.24340  0.68870  Biso   1.000  C
+  H31      1.0000 0.09370  0.24100  0.64520  Biso   1.000  H
+  C32      1.0000 0.65710  0.74340  0.18870  Biso   1.000  C
+  H32      1.0000 0.59370  0.74100  0.14520  Biso   1.000  H
+  Nb1      1.0000 0.00000  0.00000  0.00000  Biso   1.000  Nb
+  Nb2      1.0000 0.50000  0.50000  0.50000  Biso   1.000  Nb
+  Nb3      1.0000 0.00000  0.00000  0.50000  Biso   1.000  Nb
+  Nb4      1.0000 0.50000  0.50000  0.00000  Biso   1.000  Nb
+  Ni1      1.0000 0.00000  0.00000  0.25000  Biso   1.000  Ni
+  Ni2      1.0000 0.50000  0.50000  0.75000  Biso   1.000  Ni
+  Ni3      1.0000 0.00000  0.00000  0.75000  Biso   1.000  Ni
+  Ni4      1.0000 0.50000  0.50000  0.25000  Biso   1.000  Ni
+  O1       1.0000 0.00000  0.00000  0.12230  Biso   1.000  O
+  F1       1.0000 0.00000  0.00000  0.37770  Biso   1.000  F
+  O2       1.0000 0.50000  0.50000  0.62230  Biso   1.000  O
+  F2       1.0000 0.50000  0.50000  0.87770  Biso   1.000  F
+  O3       1.0000 0.00000  0.00000  0.87770  Biso   1.000  O
+  F3       1.0000 0.00000  0.00000  0.62230  Biso   1.000  F
+  O4       1.0000 0.50000  0.50000  0.37770  Biso   1.000  O
+  F4       1.0000 0.50000  0.50000  0.12230  Biso   1.000  F
+  F5       1.0000 0.19200  0.01930  0.00000  Biso   1.000  F
+  F6       1.0000 0.69200  0.51930  0.50000  Biso   1.000  F
+  F7       1.0000 0.80800  0.98070  0.00000  Biso   1.000  F
+  F8       1.0000 0.30800  0.48070  0.50000  Biso   1.000  F
+  F9       1.0000 0.98070  0.19200  0.00000  Biso   1.000  F
+  F10      1.0000 0.48070  0.69200  0.50000  Biso   1.000  F
+  F11      1.0000 0.01930  0.80800  0.00000  Biso   1.000  F
+  F12      1.0000 0.51930  0.30800  0.50000  Biso   1.000  F
+  F13      1.0000 0.80800  0.01930  0.50000  Biso   1.000  F
+  F14      1.0000 0.30800  0.51930  0.00000  Biso   1.000  F
+  F15      1.0000 0.19200  0.98070  0.50000  Biso   1.000  F
+  F16      1.0000 0.69200  0.48070  0.00000  Biso   1.000  F
+  F17      1.0000 0.01930  0.19200  0.50000  Biso   1.000  F
+  F18      1.0000 0.51930  0.69200  0.00000  Biso   1.000  F
+  F19      1.0000 0.98070  0.80800  0.50000  Biso   1.000  F
+  F20      1.0000 0.48070  0.30800  0.00000  Biso   1.000  F
+  N1       1.0000 0.15180  0.15180  0.25000  Biso   1.000  N
+  N2       1.0000 0.65180  0.65180  0.75000  Biso   1.000  N
+  N3       1.0000 0.84820  0.84820  0.25000  Biso   1.000  N
+  N4       1.0000 0.34820  0.34820  0.75000  Biso   1.000  N
+  N5       1.0000 0.84820  0.15180  0.25000  Biso   1.000  N
+  N6       1.0000 0.34820  0.65180  0.75000  Biso   1.000  N
+  N7       1.0000 0.15180  0.84820  0.25000  Biso   1.000  N
+  N8       1.0000 0.65180  0.34820  0.75000  Biso   1.000  N
+  N9       1.0000 0.84820  0.84820  0.75000  Biso   1.000  N
+  N10      1.0000 0.34820  0.34820  0.25000  Biso   1.000  N
+  N11      1.0000 0.15180  0.15180  0.75000  Biso   1.000  N
+  N12      1.0000 0.65180  0.65180  0.25000  Biso   1.000  N
+  N13      1.0000 0.15180  0.84820  0.75000  Biso   1.000  N
+  N14      1.0000 0.65180  0.34820  0.25000  Biso   1.000  N
+  N15      1.0000 0.84820  0.15180  0.75000  Biso   1.000  N
+  N16      1.0000 0.34820  0.65180  0.25000  Biso   1.000  N

examples/mof/structures/dac/SIFSIX-18-Ni-beta.cif

@@ -0,0 +1,330 @@
+data_1888095
+_audit_creation_date              2025-01-20
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    14.1630
+_cell_length_b                    13.8690
+_cell_length_c                    7.4930
+_cell_angle_alpha                 90.0000
+_cell_angle_beta                  94.7800
+_cell_angle_gamma                 90.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+F1     F     0.41747   0.41536   0.50000   0.01000  Uiso   1.00
+F2     F     0.50989   0.50002   0.73391   0.01000  Uiso   1.00
+F3     F     0.41747   0.58464   0.50000   0.01000  Uiso   1.00
+C4     C     0.68052   0.14651   0.63773   0.01000  Uiso   1.00
+H5     H     0.70881   0.16808   0.52958   0.01000  Uiso   1.00
+H6     H     0.62907   0.19030   0.66309   0.01000  Uiso   1.00
+H7     H     0.65572   0.08087   0.61944   0.01000  Uiso   1.00
+C8     C     0.75349   0.14693   0.79106   0.01000  Uiso   1.00
+C9     C     0.75910   0.19535   0.95517   0.01000  Uiso   1.00
+C10    C     0.68990   0.26364   0.01986   0.01000  Uiso   1.00
+C11    C     0.67841   0.36082   0.97210   0.01000  Uiso   1.00
+C12    C     0.73167   0.42231   0.85120   0.01000  Uiso   1.00
+H13    H     0.68691   0.45856   0.77008   0.01000  Uiso   1.00
+H14    H     0.77105   0.38119   0.78101   0.01000  Uiso   1.00
+H15    H     0.77202   0.46766   0.92291   0.01000  Uiso   1.00
+N16    N     0.83080   0.09220   0.78621   0.01000  Uiso   1.00
+H17    H     0.84388   0.05483   0.69639   0.01000  Uiso   1.00
+N18    N     0.60784   0.39589   0.06070   0.01000  Uiso   1.00
+C19    C     0.89121   0.19126   0.22266   0.01000  Uiso   1.00
+H20    H     0.90027   0.13294   0.29596   0.01000  Uiso   1.00
+H21    H     0.85176   0.23729   0.28233   0.01000  Uiso   1.00
+H22    H     0.95280   0.22070   0.20663   0.01000  Uiso   1.00
+C23    C     0.84413   0.16539   0.04519   0.01000  Uiso   1.00
+C24    C     0.62253   0.24419   0.14141   0.01000  Uiso   1.00
+C25    C     0.59980   0.15257   0.23376   0.01000  Uiso   1.00
+H26    H     0.59482   0.16551   0.36145   0.01000  Uiso   1.00
+H27    H     0.65011   0.10528   0.22019   0.01000  Uiso   1.00
+H28    H     0.53968   0.12683   0.18061   0.01000  Uiso   1.00
+N29    N     0.88530   0.10320   0.93930   0.01000  Uiso   1.00
+N30    N     0.57469   0.32598   0.16335   0.01000  Uiso   1.00
+H31    H     0.52867   0.33305   0.23421   0.01000  Uiso   1.00
+F32    F     0.91747   0.91536   0.50000   0.01000  Uiso   1.00
+F33    F     0.00989   0.00002   0.73391   0.01000  Uiso   1.00
+F34    F     0.91747   0.08464   0.50000   0.01000  Uiso   1.00
+C35    C     0.18052   0.64651   0.63773   0.01000  Uiso   1.00
+H36    H     0.20881   0.66808   0.52958   0.01000  Uiso   1.00
+H37    H     0.12907   0.69030   0.66309   0.01000  Uiso   1.00
+H38    H     0.15572   0.58087   0.61944   0.01000  Uiso   1.00
+C39    C     0.25349   0.64693   0.79106   0.01000  Uiso   1.00
+C40    C     0.25910   0.69535   0.95517   0.01000  Uiso   1.00
+C41    C     0.18990   0.76364   0.01986   0.01000  Uiso   1.00
+C42    C     0.17841   0.86082   0.97210   0.01000  Uiso   1.00
+C43    C     0.23167   0.92231   0.85120   0.01000  Uiso   1.00
+H44    H     0.18691   0.95856   0.77008   0.01000  Uiso   1.00
+H45    H     0.27105   0.88119   0.78101   0.01000  Uiso   1.00
+H46    H     0.27202   0.96766   0.92291   0.01000  Uiso   1.00
+N47    N     0.33080   0.59220   0.78621   0.01000  Uiso   1.00
+H48    H     0.34388   0.55483   0.69639   0.01000  Uiso   1.00
+N49    N     0.10784   0.89589   0.06070   0.01000  Uiso   1.00
+C50    C     0.39121   0.69126   0.22266   0.01000  Uiso   1.00
+H51    H     0.40027   0.63294   0.29596   0.01000  Uiso   1.00
+H52    H     0.35176   0.73729   0.28233   0.01000  Uiso   1.00
+H53    H     0.45280   0.72070   0.20663   0.01000  Uiso   1.00
+C54    C     0.34413   0.66539   0.04519   0.01000  Uiso   1.00
+C55    C     0.12253   0.74419   0.14141   0.01000  Uiso   1.00
+C56    C     0.09980   0.65257   0.23376   0.01000  Uiso   1.00
+H57    H     0.09482   0.66551   0.36145   0.01000  Uiso   1.00
+H58    H     0.15011   0.60528   0.22019   0.01000  Uiso   1.00
+H59    H     0.03968   0.62683   0.18061   0.01000  Uiso   1.00
+N60    N     0.38530   0.60320   0.93930   0.01000  Uiso   1.00
+N61    N     0.07469   0.82598   0.16335   0.01000  Uiso   1.00
+H62    H     0.02867   0.83305   0.23421   0.01000  Uiso   1.00
+F63    F     0.58253   0.41536   0.50000   0.01000  Uiso   1.00
+F64    F     0.49011   0.50002   0.26609   0.01000  Uiso   1.00
+F65    F     0.58253   0.58464   0.50000   0.01000  Uiso   1.00
+C66    C     0.31948   0.14651   0.36227   0.01000  Uiso   1.00
+H67    H     0.29119   0.16808   0.47042   0.01000  Uiso   1.00
+H68    H     0.37093   0.19030   0.33691   0.01000  Uiso   1.00
+H69    H     0.34428   0.08087   0.38056   0.01000  Uiso   1.00
+C70    C     0.24651   0.14693   0.20894   0.01000  Uiso   1.00
+C71    C     0.24090   0.19535   0.04483   0.01000  Uiso   1.00
+C72    C     0.31010   0.26364   0.98014   0.01000  Uiso   1.00
+C73    C     0.32159   0.36082   0.02790   0.01000  Uiso   1.00
+C74    C     0.26833   0.42231   0.14880   0.01000  Uiso   1.00
+H75    H     0.31309   0.45856   0.22992   0.01000  Uiso   1.00
+H76    H     0.22895   0.38119   0.21899   0.01000  Uiso   1.00
+H77    H     0.22798   0.46766   0.07709   0.01000  Uiso   1.00
+N78    N     0.16920   0.09220   0.21379   0.01000  Uiso   1.00
+H79    H     0.15612   0.05483   0.30361   0.01000  Uiso   1.00
+N80    N     0.39216   0.39589   0.93930   0.01000  Uiso   1.00
+C81    C     0.10879   0.19126   0.77734   0.01000  Uiso   1.00
+H82    H     0.09973   0.13294   0.70404   0.01000  Uiso   1.00
+H83    H     0.14824   0.23729   0.71767   0.01000  Uiso   1.00
+H84    H     0.04720   0.22070   0.79337   0.01000  Uiso   1.00
+C85    C     0.15587   0.16539   0.95481   0.01000  Uiso   1.00
+C86    C     0.37747   0.24419   0.85859   0.01000  Uiso   1.00
+C87    C     0.40020   0.15257   0.76624   0.01000  Uiso   1.00
+H88    H     0.40518   0.16551   0.63855   0.01000  Uiso   1.00
+H89    H     0.34989   0.10528   0.77981   0.01000  Uiso   1.00
+H90    H     0.46032   0.12683   0.81939   0.01000  Uiso   1.00
+N91    N     0.11470   0.10320   0.06070   0.01000  Uiso   1.00
+N92    N     0.42531   0.32598   0.83665   0.01000  Uiso   1.00
+H93    H     0.47133   0.33305   0.76579   0.01000  Uiso   1.00
+F94    F     0.08253   0.91536   0.50000   0.01000  Uiso   1.00
+F95    F     0.99011   0.00002   0.26609   0.01000  Uiso   1.00
+F96    F     0.08253   0.08464   0.50000   0.01000  Uiso   1.00
+C97    C     0.81948   0.64651   0.36227   0.01000  Uiso   1.00
+H98    H     0.79119   0.66808   0.47042   0.01000  Uiso   1.00
+H99    H     0.87093   0.69030   0.33691   0.01000  Uiso   1.00
+H100   H     0.84428   0.58087   0.38056   0.01000  Uiso   1.00
+C101   C     0.74651   0.64693   0.20894   0.01000  Uiso   1.00
+C102   C     0.74090   0.69535   0.04483   0.01000  Uiso   1.00
+C103   C     0.81010   0.76364   0.98014   0.01000  Uiso   1.00
+C104   C     0.82159   0.86082   0.02790   0.01000  Uiso   1.00
+C105   C     0.76833   0.92231   0.14880   0.01000  Uiso   1.00
+H106   H     0.81309   0.95856   0.22992   0.01000  Uiso   1.00
+H107   H     0.72895   0.88119   0.21899   0.01000  Uiso   1.00
+H108   H     0.72798   0.96766   0.07709   0.01000  Uiso   1.00
+N109   N     0.66920   0.59220   0.21379   0.01000  Uiso   1.00
+H110   H     0.65612   0.55483   0.30361   0.01000  Uiso   1.00
+N111   N     0.89216   0.89589   0.93930   0.01000  Uiso   1.00
+C112   C     0.60879   0.69126   0.77734   0.01000  Uiso   1.00
+H113   H     0.59973   0.63294   0.70404   0.01000  Uiso   1.00
+H114   H     0.64824   0.73729   0.71767   0.01000  Uiso   1.00
+H115   H     0.54720   0.72070   0.79337   0.01000  Uiso   1.00
+C116   C     0.65587   0.66539   0.95481   0.01000  Uiso   1.00
+C117   C     0.87747   0.74419   0.85859   0.01000  Uiso   1.00
+C118   C     0.90020   0.65257   0.76624   0.01000  Uiso   1.00
+H119   H     0.90518   0.66551   0.63855   0.01000  Uiso   1.00
+H120   H     0.84989   0.60528   0.77981   0.01000  Uiso   1.00
+H121   H     0.96032   0.62683   0.81939   0.01000  Uiso   1.00
+N122   N     0.61470   0.60320   0.06070   0.01000  Uiso   1.00
+N123   N     0.92531   0.82598   0.83665   0.01000  Uiso   1.00
+H124   H     0.97133   0.83305   0.76579   0.01000  Uiso   1.00
+Si125  Si    0.50000   0.50002   0.50000   0.01000  Uiso   1.00
+Si126  Si    0.00000   0.00002   0.50000   0.01000  Uiso   1.00
+Ni127  Ni    0.50000   0.50000  -0.00000   0.01000  Uiso   1.00
+Ni128  Ni    0.00000   0.00000  -0.00000   0.01000  Uiso   1.00
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_site_symmetry_2
+_ccdc_geom_bond_type
+F1     Si125   1.657   .     S
+F2     Si125   1.747   .     S
+F2     Ni127   2.010   1_556 S
+F3     Si125   1.656   .     S
+C4     H5      0.980   .     S
+C4     H6      0.979   .     S
+C4     H7      0.981   .     S
+C4     C8      1.480   .     S
+C8     C9      1.398   .     D
+C8     N16     1.335   .     S
+C9     C10     1.474   1_556 S
+C9     C23     1.394   1_556 S
+C10    C9      1.474   1_554 S
+C10    C11     1.400   1_554 S
+C10    C24     1.399   .     D
+C11    C10     1.400   1_556 S
+C11    C12     1.494   .     S
+C11    N18     1.337   1_556 D
+C12    H13     0.980   .     S
+C12    H14     0.981   .     S
+C12    H15     0.980   .     S
+N16    H17     0.881   .     S
+N16    N29     1.337   .     S
+N18    C11     1.337   1_554 D
+N18    N30     1.346   .     S
+N18    Ni127   2.123   .     S
+C19    H20     0.980   .     S
+C19    H21     0.980   .     S
+C19    H22     0.980   .     S
+C19    C23     1.481   .     S
+C23    C9      1.394   1_554 S
+C23    N29     1.338   1_554 D
+C24    C25     1.495   .     S
+C24    N30     1.338   .     S
+C25    H26     0.982   .     S
+C25    H27     0.980   .     S
+C25    H28     0.977   .     S
+N29    C23     1.338   1_556 D
+N29    Ni128   2.184   1_656 S
+N30    H31     0.880   .     S
+F32    Si126   1.657   1_665 S
+F33    Si126   1.747   .     S
+F33    Ni128   2.010   1_556 S
+F34    Si126   1.656   1_655 S
+C35    H36     0.980   .     S
+C35    H37     0.979   .     S
+C35    H38     0.981   .     S
+C35    C39     1.480   .     S
+C39    C40     1.398   .     D
+C39    N47     1.335   .     S
+C40    C41     1.474   1_556 S
+C40    C54     1.394   1_556 S
+C41    C40     1.474   1_554 S
+C41    C42     1.400   1_554 S
+C41    C55     1.399   .     D
+C42    C41     1.400   1_556 S
+C42    C43     1.494   .     S
+C42    N49     1.337   1_556 D
+C43    H44     0.980   .     S
+C43    H45     0.981   .     S
+C43    H46     0.980   .     S
+N47    H48     0.881   .     S
+N47    N60     1.337   .     S
+N49    C42     1.337   1_554 D
+N49    N61     1.346   .     S
+N49    Ni128   2.123   1_565 S
+C50    H51     0.980   .     S
+C50    H52     0.980   .     S
+C50    H53     0.980   .     S
+C50    C54     1.481   .     S
+C54    C40     1.394   1_554 S
+C54    N60     1.338   1_554 D
+C55    C56     1.495   .     S
+C55    N61     1.338   .     S
+C56    H57     0.982   .     S
+C56    H58     0.980   .     S
+C56    H59     0.977   .     S
+N60    C54     1.338   1_556 D
+N60    Ni127   2.184   1_556 S
+N61    H62     0.880   .     S
+F63    Si125   1.657   .     S
+F64    Si125   1.747   .     S
+F64    Ni127   2.010   .     S
+F65    Si125   1.656   .     S
+C66    H67     0.980   .     S
+C66    H68     0.979   .     S
+C66    H69     0.981   .     S
+C66    C70     1.480   .     S
+C70    C71     1.398   .     D
+C70    N78     1.335   .     S
+C71    C72     1.474   1_554 S
+C71    C85     1.394   1_554 S
+C72    C71     1.474   1_556 S
+C72    C73     1.400   1_556 S
+C72    C86     1.399   .     D
+C73    C72     1.400   1_554 S
+C73    C74     1.494   .     S
+C73    N80     1.337   1_554 D
+C74    H75     0.980   .     S
+C74    H76     0.981   .     S
+C74    H77     0.980   .     S
+N78    H79     0.881   .     S
+N78    N91     1.337   .     S
+N80    C73     1.337   1_556 D
+N80    N92     1.346   .     S
+N80    Ni127   2.123   1_556 S
+C81    H82     0.980   .     S
+C81    H83     0.980   .     S
+C81    H84     0.980   .     S
+C81    C85     1.481   .     S
+C85    C71     1.394   1_556 S
+C85    N91     1.338   1_556 D
+C86    C87     1.495   .     S
+C86    N92     1.338   .     S
+C87    H88     0.982   .     S
+C87    H89     0.980   .     S
+C87    H90     0.977   .     S
+N91    C85     1.338   1_554 D
+N91    Ni128   2.184   .     S
+N92    H93     0.880   .     S
+F94    Si126   1.657   1_565 S
+F95    Si126   1.747   1_655 S
+F95    Ni128   2.010   1_655 S
+F96    Si126   1.656   .     S
+C97    H98     0.980   .     S
+C97    H99     0.979   .     S
+C97    H100    0.981   .     S
+C97    C101    1.480   .     S
+C101   C102    1.398   .     D
+C101   N109    1.335   .     S
+C102   C103    1.474   1_554 S
+C102   C116    1.394   1_554 S
+C103   C102    1.474   1_556 S
+C103   C104    1.400   1_556 S
+C103   C117    1.399   .     D
+C104   C103    1.400   1_554 S
+C104   C105    1.494   .     S
+C104   N111    1.337   1_554 D
+C105   H106    0.980   .     S
+C105   H107    0.981   .     S
+C105   H108    0.980   .     S
+N109   H110    0.881   .     S
+N109   N122    1.337   .     S
+N111   C104    1.337   1_556 D
+N111   N123    1.346   .     S
+N111   Ni128   2.123   1_666 S
+C112   H113    0.980   .     S
+C112   H114    0.980   .     S
+C112   H115    0.980   .     S
+C112   C116    1.481   .     S
+C116   C102    1.394   1_556 S
+C116   N122    1.338   1_556 D
+C117   C118    1.495   .     S
+C117   N123    1.338   .     S
+C118   H119    0.982   .     S
+C118   H120    0.980   .     S
+C118   H121    0.977   .     S
+N122   C116    1.338   1_554 D
+N122   Ni127   2.184   .     S
+N123   H124    0.880   .     S
+Si126  F32     1.657   1_445 S
+Si126  F94     1.657   1_545 S
+Si126  F95     1.747   1_455 S
+Si126  F34     1.656   1_455 S
+Ni127  N80     2.123   1_554 S
+Ni127  F2      2.010   1_554 S
+Ni127  N60     2.184   1_554 S
+Ni128  N49     2.123   1_545 S
+Ni128  N111    2.123   1_444 S
+Ni128  F33     2.010   1_554 S
+Ni128  F95     2.010   1_455 S
+Ni128  N29     2.184   1_454 S

examples/mof/structures/dac/SIFSIX-3-Cu.cif

@@ -0,0 +1,95 @@
+data_SIFSIX-3-Cu
+_audit_creation_date              2025-01-20
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    6.9186
+_cell_length_b                    6.9186
+_cell_length_c                    7.9061
+_cell_angle_alpha                 90.0000
+_cell_angle_beta                  90.0000
+_cell_angle_gamma                 90.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+N1     N     0.50000   0.21700   0.50000   0.09900  Uiso   1.00
+N2     N     0.50000   0.78300   0.50000   0.09900  Uiso   1.00
+N3     N     0.78300   0.50000   0.50000   0.09900  Uiso   1.00
+N4     N     0.21700   0.50000   0.50000   0.09900  Uiso   1.00
+C5     C     0.50000   0.08930   0.38430   0.12100  Uiso   1.00
+H6     H     0.50000   0.14010   0.27980   0.16650  Uiso   1.00
+C7     C     0.50000   0.91070   0.38430   0.12100  Uiso   1.00
+H8     H     0.50000   0.85990   0.27980   0.16650  Uiso   1.00
+C9     C     0.91070   0.50000   0.38430   0.12100  Uiso   1.00
+H10    H     0.85990   0.50000   0.27980   0.16650  Uiso   1.00
+C11    C     0.08930   0.50000   0.38430   0.12100  Uiso   1.00
+H12    H     0.14010   0.50000   0.27980   0.16650  Uiso   1.00
+C13    C     0.50000   0.08930   0.61570   0.12100  Uiso   1.00
+H14    H     0.50000   0.14010   0.72020   0.16650  Uiso   1.00
+C15    C     0.50000   0.91070   0.61570   0.12100  Uiso   1.00
+H16    H     0.50000   0.85990   0.72020   0.16650  Uiso   1.00
+C17    C     0.08930   0.50000   0.61570   0.12100  Uiso   1.00
+H18    H     0.14010   0.50000   0.72020   0.16650  Uiso   1.00
+C19    C     0.91070   0.50000   0.61570   0.12100  Uiso   1.00
+H20    H     0.85990   0.50000   0.72020   0.16650  Uiso   1.00
+Cu21   Cu    0.50000   0.50000   0.50000   0.09800  Uiso   1.00
+F22    F     0.50000   0.50000   0.23200   0.11900  Uiso   1.00
+F23    F     0.50000   0.50000   0.76800   0.11900  Uiso   1.00
+F24    F     0.33130   0.33130   0.00000   0.20400  Uiso   1.00
+F25    F     0.66870   0.66870   0.00000   0.20400  Uiso   1.00
+F26    F     0.66870   0.33130   0.00000   0.20400  Uiso   1.00
+F27    F     0.33130   0.66870   0.00000   0.20400  Uiso   1.00
+Si28   Si    0.50000   0.50000   0.00000   0.15800  Uiso   1.00
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_site_symmetry_2
+_ccdc_geom_bond_type
+N1     Cu21    1.958   .     S
+N1     C5      1.272   .     S
+N1     C13     1.272   .     S
+N2     Cu21    1.958   .     S
+N2     C7      1.272   .     S
+N2     C15     1.272   .     S
+N3     Cu21    1.958   .     S
+N3     C9      1.272   .     S
+N3     C19     1.272   .     S
+N4     Cu21    1.958   .     S
+N4     C11     1.272   .     S
+N4     C17     1.272   .     S
+C5     H6      0.898   .     S
+C5     C7      1.236   1_545 S
+C7     H8      0.898   .     S
+C7     C5      1.236   1_565 S
+C9     H10     0.898   .     S
+C9     C11     1.236   1_655 S
+C11    H12     0.898   .     S
+C11    C9      1.236   1_455 S
+C13    H14     0.898   .     S
+C13    C15     1.236   1_545 S
+C15    H16     0.898   .     S
+C15    C13     1.236   1_565 S
+C17    H18     0.898   .     S
+C17    C19     1.236   1_455 S
+C19    H20     0.898   .     S
+C19    C17     1.236   1_655 S
+Cu21   F22     2.119   .     S
+Cu21   F23     2.119   .     S
+F22    Si28    1.834   .     S
+F23    Si28    1.834   1_556 S
+F24    Si28    1.651   .     S
+F25    Si28    1.651   .     S
+F26    Si28    1.651   .     S
+F27    Si28    1.651   .     S
+Si28   F23     1.834   1_554 S

examples/mof/structures/dac/TIFSIX-3-Ni.cif

@@ -0,0 +1,95 @@
+data_1517365
+_audit_creation_date              2024-01-26
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    7.0012
+_cell_length_b                    7.0012
+_cell_length_c                    7.4979
+_cell_angle_alpha                 90.0000
+_cell_angle_beta                  90.0000
+_cell_angle_gamma                 90.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+C1     C     0.90026   0.49844   0.65431   0.03390  Uiso   1.00
+H2     H     0.81423   0.49723   0.77818   0.04060  Uiso   1.00
+C3     C     0.50124   0.90015   0.65433   0.03390  Uiso   1.00
+H4     H     0.50222   0.81403   0.77815   0.04060  Uiso   1.00
+C5     C     0.90056   0.50154   0.34578   0.03390  Uiso   1.00
+H6     H     0.81477   0.50278   0.22176   0.04060  Uiso   1.00
+C7     C     0.49876   0.90067   0.34580   0.03390  Uiso   1.00
+H8     H     0.49779   0.81497   0.22172   0.04060  Uiso   1.00
+C9     C     0.09955   0.50035   0.34574   0.03390  Uiso   1.00
+H10    H     0.18543   0.50060   0.22177   0.04060  Uiso   1.00
+C11    C     0.49897   0.09954   0.34575   0.03390  Uiso   1.00
+H12    H     0.49795   0.18541   0.22177   0.04060  Uiso   1.00
+C13    C     0.09963   0.49965   0.65428   0.03390  Uiso   1.00
+H14    H     0.18557   0.49940   0.77821   0.04060  Uiso   1.00
+C15    C     0.50118   0.09964   0.65428   0.03390  Uiso   1.00
+H16    H     0.50190   0.18559   0.77820   0.04060  Uiso   1.00
+Ni17   Ni    0.50000   0.50000   0.50000   0.01300  Uiso   1.00
+Ti18   Ti    0.50000   0.50000   0.00000   0.03680  Uiso   1.00
+F19    F     0.50000   0.50000   0.76510   0.02310  Uiso   1.00
+F20    F     0.50000   0.50000   0.23490   0.02310  Uiso   1.00
+F21    F     0.66555   0.66555   0.00000   0.05180  Uiso   1.00
+F22    F     0.33445   0.33445   0.00000   0.05180  Uiso   1.00
+F23    F     0.33445   0.66555   0.00000   0.05180  Uiso   1.00
+F24    F     0.66555   0.33445   0.00000   0.05180  Uiso   1.00
+N25    N     0.80390   0.50001   0.49996   0.01620  Uiso   1.00
+N26    N     0.19610   0.50000   0.50000   0.01620  Uiso   1.00
+N27    N     0.50000   0.80390   0.50000   0.01620  Uiso   1.00
+N28    N     0.50000   0.19610   0.50000   0.01620  Uiso   1.00
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_site_symmetry_2
+_ccdc_geom_bond_type
+C1     N25     1.340   .     S
+C1     H2      1.107   .     S
+C1     C13     1.396   1_655 S
+C3     N27     1.339   .     S
+C3     H4      1.107   .     S
+C3     C15     1.397   1_565 S
+C5     N25     1.340   .     S
+C5     H6      1.107   .     S
+C5     C9      1.393   1_655 S
+C7     N27     1.340   .     S
+C7     H8      1.107   .     S
+C7     C11     1.392   1_565 S
+C9     N26     1.340   .     S
+C9     H10     1.107   .     S
+C9     C5      1.393   1_455 S
+C11    N28     1.340   .     S
+C11    H12     1.107   .     S
+C11    C7      1.392   1_545 S
+C13    N26     1.340   .     S
+C13    H14     1.107   .     S
+C13    C1      1.396   1_455 S
+C15    N28     1.339   .     S
+C15    H16     1.107   .     S
+C15    C3      1.397   1_545 S
+Ni17   F19     1.988   .     S
+Ni17   F20     1.988   .     S
+Ni17   N25     2.128   .     S
+Ni17   N26     2.128   .     S
+Ni17   N27     2.128   .     S
+Ni17   N28     2.128   .     S
+Ti18   F19     1.761   1_554 S
+Ti18   F20     1.761   .     S
+Ti18   F21     1.639   .     S
+Ti18   F22     1.639   .     S
+Ti18   F23     1.639   .     S
+Ti18   F24     1.639   .     S
+F19    Si18    1.761   1_556 S

examples/mof/structures/dac/en-Mg2(dobpdc).cif

@@ -0,0 +1,492 @@
+data_image0
+_cell_length_a       36.6982
+_cell_length_b       36.6982
+_cell_length_c       6.93828
+_cell_angle_alpha    90
+_cell_angle_beta     90
+_cell_angle_gamma    120
+
+_symmetry_space_group_name_H-M    "P 1"
+_symmetry_int_tables_number       1
+
+loop_
+  _symmetry_equiv_pos_as_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_label
+  _atom_site_occupancy
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_thermal_displace_type
+  _atom_site_B_iso_or_equiv
+  _atom_site_type_symbol
+  C1       1.0000 0.01357  0.58780  0.71593  Biso   1.000  C 
+  C2       1.0000 0.50638  0.98341  0.74715  Biso   1.000  C 
+  C3       1.0000 0.65006  0.81037  0.58606  Biso   1.000  C 
+  C4       1.0000 0.18963  0.83969  0.58606  Biso   1.000  C 
+  C5       1.0000 0.16031  0.34994  0.58606  Biso   1.000  C 
+  C6       1.0000 0.68813  0.89017  0.97288  Biso   1.000  C 
+  C7       1.0000 0.10983  0.79796  0.97288  Biso   1.000  C 
+  C8       1.0000 0.20204  0.31187  0.97287  Biso   1.000  C 
+  C9       1.0000 0.47703  0.49362  0.74715  Biso   1.000  C 
+  C10      1.0000 0.31187  0.10983  0.02712  Biso   1.000  C 
+  C11      1.0000 0.79796  0.68813  0.02713  Biso   1.000  C 
+  C12      1.0000 0.35482  0.22350  0.30643  Biso   1.000  C 
+  C13      1.0000 0.77650  0.13131  0.30643  Biso   1.000  C 
+  C14      1.0000 0.86869  0.64518  0.30643  Biso   1.000  C 
+  C15      1.0000 0.97852  0.44314  0.36028  Biso   1.000  C 
+  C16      1.0000 0.55686  0.53538  0.36028  Biso   1.000  C 
+  C17      1.0000 0.46462  0.02148  0.36028  Biso   1.000  C 
+  C18      1.0000 0.89017  0.20204  0.02712  Biso   1.000  C 
+  C19      1.0000 0.01659  0.52297  0.74715  Biso   1.000  C 
+  C20      1.0000 0.49362  0.01659  0.25285  Biso   1.000  C 
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+  H102     1.0000 0.81982  0.83829  0.58533  Biso   1.000  H 
+  H103     1.0000 0.01847  0.18018  0.58533  Biso   1.000  H 
+  H104     1.0000 0.50496  0.35179  0.74807  Biso   1.000  H 
+  H105     1.0000 0.84682  0.49504  0.74807  Biso   1.000  H 
+  H106     1.0000 0.64821  0.15318  0.74807  Biso   1.000  H 
+  H107     1.0000 0.49504  0.64821  0.25193  Biso   1.000  H 
+  H108     1.0000 0.58325  0.88818  0.35881  Biso   1.000  H 
+  H109     1.0000 0.15318  0.50496  0.25193  Biso   1.000  H 
+  H110     1.0000 0.83829  0.01847  0.41467  Biso   1.000  H 
+  H111     1.0000 0.18018  0.16171  0.41467  Biso   1.000  H 
+  H112     1.0000 0.98153  0.81982  0.41467  Biso   1.000  H 
+  H113     1.0000 0.82837  0.31487  0.91869  Biso   1.000  H 
+  H114     1.0000 0.48650  0.17163  0.91869  Biso   1.000  H 
+  H115     1.0000 0.68513  0.51350  0.91869  Biso   1.000  H 
+  H116     1.0000 0.17163  0.68513  0.08131  Biso   1.000  H 
+  H117     1.0000 0.51350  0.82837  0.08131  Biso   1.000  H 
+  H118     1.0000 0.35179  0.84682  0.25193  Biso   1.000  H 
+  H119     1.0000 0.11182  0.69507  0.35881  Biso   1.000  H 
+  H120     1.0000 0.41675  0.11182  0.64119  Biso   1.000  H 
+  H121     1.0000 0.88818  0.30493  0.64119  Biso   1.000  H 
+  H122     1.0000 0.01962  0.79560  0.63604  Biso   1.000  H 
+  H123     1.0000 0.89068  0.35296  0.69729  Biso   1.000  H 
+  H124     1.0000 0.46228  0.10932  0.69729  Biso   1.000  H 
+  H125     1.0000 0.64704  0.53772  0.69729  Biso   1.000  H 
+  H126     1.0000 0.10932  0.64704  0.30271  Biso   1.000  H 
+  H127     1.0000 0.53772  0.89068  0.30271  Biso   1.000  H 
+  H128     1.0000 0.35296  0.46228  0.30271  Biso   1.000  H 
+  H129     1.0000 0.22151  0.97160  0.30782  Biso   1.000  H 
+  H130     1.0000 0.75008  0.77849  0.30782  Biso   1.000  H 
+  H131     1.0000 0.02840  0.24992  0.30782  Biso   1.000  H 
+  H132     1.0000 0.44516  0.36173  0.02555  Biso   1.000  H 
+  H133     1.0000 0.91657  0.55484  0.02555  Biso   1.000  H 
+  H134     1.0000 0.63827  0.08343  0.02555  Biso   1.000  H 
+  H135     1.0000 0.55484  0.63827  0.97445  Biso   1.000  H 
+  H136     1.0000 0.08343  0.44516  0.97445  Biso   1.000  H 
+  H137     1.0000 0.36173  0.91657  0.97445  Biso   1.000  H 
+  H138     1.0000 0.77849  0.02840  0.69218  Biso   1.000  H 
+  H139     1.0000 0.24992  0.22151  0.69218  Biso   1.000  H 
+  H140     1.0000 0.97160  0.75008  0.69218  Biso   1.000  H 
+  H141     1.0000 0.16176  0.93401  0.54415  Biso   1.000  H 
+  H142     1.0000 0.76672  0.03233  0.33929  Biso   1.000  H 
+  H143     1.0000 0.24626  0.01716  0.67725  Biso   1.000  H 
+  H144     1.0000 0.63491  0.77286  0.84321  Biso   1.000  H 
+  H145     1.0000 0.43949  0.47125  0.49006  Biso   1.000  H 
+  H146     1.0000 0.03176  0.56051  0.49006  Biso   1.000  H 
+  H147     1.0000 0.80460  0.69840  0.17678  Biso   1.000  H 
+  H148     1.0000 0.89381  0.19540  0.17678  Biso   1.000  H 
+  H149     1.0000 0.30160  0.10619  0.17678  Biso   1.000  H 
+  H150     1.0000 0.86205  0.63491  0.15679  Biso   1.000  H 
+  H151     1.0000 0.77286  0.13795  0.15679  Biso   1.000  H 
+  H152     1.0000 0.36509  0.22714  0.15679  Biso   1.000  H 
+  H153     1.0000 0.52875  0.96824  0.49006  Biso   1.000  H 
+  H154     1.0000 0.13795  0.36509  0.84321  Biso   1.000  H 
+  H155     1.0000 0.01302  0.45171  0.83023  Biso   1.000  H 
+  H156     1.0000 0.77090  0.75374  0.67725  Biso   1.000  H 
+  H157     1.0000 0.83329  0.18957  0.34557  Biso   1.000  H 
+  H158     1.0000 0.35628  0.16671  0.34557  Biso   1.000  H 
+  H159     1.0000 0.81043  0.64372  0.34557  Biso   1.000  H 
+  H160     1.0000 0.83336  0.14378  0.98808  Biso   1.000  H 
+  H161     1.0000 0.31043  0.16664  0.98808  Biso   1.000  H 
+  H162     1.0000 0.85622  0.68957  0.98808  Biso   1.000  H 
+  H163     1.0000 0.22714  0.86205  0.84321  Biso   1.000  H 
+  H164     1.0000 0.96824  0.43949  0.50994  Biso   1.000  H 
+  H165     1.0000 0.56051  0.52875  0.50994  Biso   1.000  H 
+  H166     1.0000 0.47125  0.03176  0.50994  Biso   1.000  H 
+  H167     1.0000 0.54829  0.56132  0.83023  Biso   1.000  H 
+  H168     1.0000 0.65365  0.88163  0.50292  Biso   1.000  H 
+  H169     1.0000 0.22799  0.34635  0.50292  Biso   1.000  H 
+  H170     1.0000 0.11837  0.77201  0.50292  Biso   1.000  H 
+  H171     1.0000 0.34635  0.11837  0.49708  Biso   1.000  H 
+  H172     1.0000 0.77202  0.65365  0.49708  Biso   1.000  H 
+  H173     1.0000 0.88163  0.22799  0.49708  Biso   1.000  H 
+  H174     1.0000 0.98698  0.54829  0.16977  Biso   1.000  H 
+  H175     1.0000 0.56132  0.01302  0.16977  Biso   1.000  H 
+  H176     1.0000 0.45171  0.43868  0.16977  Biso   1.000  H 
+  H177     1.0000 0.67968  0.78502  0.16354  Biso   1.000  H 
+  H178     1.0000 0.10534  0.32032  0.16354  Biso   1.000  H 
+  H179     1.0000 0.21498  0.89466  0.16354  Biso   1.000  H 
+  H180     1.0000 0.32032  0.21498  0.83646  Biso   1.000  H 
+  H181     1.0000 0.89466  0.67968  0.83646  Biso   1.000  H 
+  H182     1.0000 0.78502  0.10534  0.83646  Biso   1.000  H 
+  H183     1.0000 0.19540  0.30160  0.82322  Biso   1.000  H 
+  H184     1.0000 0.10619  0.80460  0.82322  Biso   1.000  H 
+  H185     1.0000 0.69840  0.89381  0.82322  Biso   1.000  H 
+  H186     1.0000 0.16664  0.85622  0.01192  Biso   1.000  H 
+  H187     1.0000 0.68957  0.83336  0.01192  Biso   1.000  H 
+  H188     1.0000 0.43868  0.98698  0.83023  Biso   1.000  H 
+  H189     1.0000 0.16671  0.81043  0.65443  Biso   1.000  H 
+  H190     1.0000 0.14378  0.31043  0.01192  Biso   1.000  H 
+  H191     1.0000 0.97706  0.49994  0.32129  Biso   1.000  H 
+  H192     1.0000 0.50006  0.47712  0.32129  Biso   1.000  H 
+  H193     1.0000 0.47712  0.97706  0.67871  Biso   1.000  H 
+  H194     1.0000 0.52288  0.02294  0.32129  Biso   1.000  H 
+  H195     1.0000 0.49994  0.52288  0.67871  Biso   1.000  H 
+  H196     1.0000 0.18957  0.35628  0.65443  Biso   1.000  H 
+  H197     1.0000 0.64372  0.83329  0.65443  Biso   1.000  H 
+  H198     1.0000 0.02294  0.50006  0.67871  Biso   1.000  H 
+  Mg1      1.0000 0.29846  0.30760  0.52720  Biso   1.000  Mg
+  Mg2      1.0000 0.96512  0.64094  0.86059  Biso   1.000  Mg
+  Mg3      1.0000 0.67582  0.03488  0.86059  Biso   1.000  Mg
+  Mg4      1.0000 0.35906  0.32418  0.86059  Biso   1.000  Mg
+  Mg5      1.0000 0.70154  0.69240  0.47280  Biso   1.000  Mg
+  Mg6      1.0000 0.99085  0.29846  0.47280  Biso   1.000  Mg
+  Mg7      1.0000 0.30761  0.00915  0.47280  Biso   1.000  Mg
+  Mg8      1.0000 0.00915  0.70154  0.52720  Biso   1.000  Mg
+  Mg9      1.0000 0.03488  0.35906  0.13941  Biso   1.000  Mg
+  Mg10     1.0000 0.32418  0.96512  0.13941  Biso   1.000  Mg
+  Mg11     1.0000 0.64094  0.67582  0.13941  Biso   1.000  Mg
+  Mg12     1.0000 0.63180  0.97428  0.19390  Biso   1.000  Mg
+  Mg13     1.0000 0.34248  0.36820  0.19390  Biso   1.000  Mg
+  Mg14     1.0000 0.02572  0.65752  0.19390  Biso   1.000  Mg
+  Mg15     1.0000 0.36820  0.02572  0.80610  Biso   1.000  Mg
+  Mg16     1.0000 0.65752  0.63180  0.80610  Biso   1.000  Mg
+  Mg17     1.0000 0.69239  0.99085  0.52720  Biso   1.000  Mg
+  Mg18     1.0000 0.97428  0.34248  0.80610  Biso   1.000  Mg
+  N1       1.0000 0.95429  0.81467  0.68512  Biso   1.000  N 
+  N2       1.0000 0.80628  0.28762  0.64827  Biso   1.000  N 
+  N3       1.0000 0.48134  0.19372  0.64827  Biso   1.000  N 
+  N4       1.0000 0.28762  0.48134  0.35173  Biso   1.000  N 
+  N5       1.0000 0.19372  0.71238  0.35173  Biso   1.000  N 
+  N6       1.0000 0.51866  0.80628  0.35173  Biso   1.000  N 
+  N7       1.0000 0.71238  0.51866  0.64827  Biso   1.000  N 
+  N8       1.0000 0.24481  0.99503  0.58316  Biso   1.000  N 
+  N9       1.0000 0.47294  0.62097  0.98149  Biso   1.000  N 
+  N10      1.0000 0.86039  0.04571  0.68512  Biso   1.000  N 
+  N11      1.0000 0.32838  0.41689  0.08351  Biso   1.000  N 
+  N12      1.0000 0.58311  0.91149  0.08351  Biso   1.000  N 
+  N13      1.0000 0.08851  0.67162  0.08351  Biso   1.000  N 
+  N14      1.0000 0.67162  0.58311  0.91649  Biso   1.000  N 
+  N15      1.0000 0.41689  0.08851  0.91649  Biso   1.000  N 
+  N16      1.0000 0.91149  0.32838  0.91649  Biso   1.000  N 
+  N17      1.0000 0.99503  0.75022  0.41684  Biso   1.000  N 
+  N18      1.0000 0.24978  0.24481  0.41684  Biso   1.000  N 
+  N19      1.0000 0.75519  0.00497  0.41684  Biso   1.000  N 
+  N20      1.0000 0.33829  0.91644  0.24977  Biso   1.000  N 
+  N21      1.0000 0.08356  0.42186  0.24977  Biso   1.000  N 
+  N22      1.0000 0.18533  0.13961  0.68512  Biso   1.000  N 
+  N23      1.0000 0.57814  0.66171  0.24977  Biso   1.000  N 
+  N24      1.0000 0.91644  0.57814  0.75023  Biso   1.000  N 
+  N25      1.0000 0.42186  0.33829  0.75023  Biso   1.000  N 
+  N26      1.0000 0.00497  0.24978  0.58316  Biso   1.000  N 
+  N27      1.0000 0.13961  0.95429  0.31488  Biso   1.000  N 
+  N28      1.0000 0.81467  0.86039  0.31488  Biso   1.000  N 
+  N29      1.0000 0.04571  0.18533  0.31488  Biso   1.000  N 
+  N30      1.0000 0.52706  0.37903  0.01851  Biso   1.000  N 
+  N31      1.0000 0.85197  0.47294  0.01851  Biso   1.000  N 
+  N32      1.0000 0.62097  0.14803  0.01851  Biso   1.000  N 
+  N33      1.0000 0.14803  0.52706  0.98149  Biso   1.000  N 
+  N34      1.0000 0.37903  0.85197  0.98149  Biso   1.000  N 
+  N35      1.0000 0.66171  0.08356  0.75023  Biso   1.000  N 
+  N36      1.0000 0.75022  0.75519  0.58316  Biso   1.000  N 
+  O1       1.0000 0.95572  0.25935  0.25478  Biso   1.000  O 
+  O2       1.0000 0.28901  0.92601  0.92138  Biso   1.000  O 
+  O3       1.0000 0.98890  0.34951  0.34709  Biso   1.000  O 
+  O4       1.0000 0.65050  0.63939  0.34709  Biso   1.000  O 
+  O5       1.0000 0.36061  0.01110  0.34709  Biso   1.000  O 
+  O6       1.0000 0.67778  0.98382  0.98619  Biso   1.000  O 
+  O7       1.0000 0.01618  0.69396  0.98619  Biso   1.000  O 
+  O8       1.0000 0.34109  0.05549  0.66578  Biso   1.000  O 
+  O9       1.0000 0.94451  0.28560  0.66578  Biso   1.000  O 
+  O10      1.0000 0.71440  0.65891  0.66578  Biso   1.000  O 
+  O11      1.0000 0.65891  0.94451  0.33422  Biso   1.000  O 
+  O12      1.0000 0.05549  0.71440  0.33422  Biso   1.000  O 
+  O13      1.0000 0.28560  0.34109  0.33422  Biso   1.000  O 
+  O14      1.0000 0.00778  0.38883  0.99897  Biso   1.000  O 
+  O15      1.0000 0.61117  0.61895  0.99897  Biso   1.000  O 
+  O16      1.0000 0.38105  0.99222  0.99897  Biso   1.000  O 
+  O17      1.0000 0.32557  0.27784  0.66765  Biso   1.000  O 
+  O18      1.0000 0.72216  0.04773  0.66765  Biso   1.000  O 
+  O19      1.0000 0.95227  0.67442  0.66765  Biso   1.000  O 
+  O20      1.0000 0.67443  0.72216  0.33235  Biso   1.000  O 
+  O21      1.0000 0.27784  0.95227  0.33235  Biso   1.000  O 
+  O22      1.0000 0.04773  0.32558  0.33235  Biso   1.000  O 
+  O23      1.0000 0.99222  0.61117  0.00103  Biso   1.000  O 
+  O24      1.0000 0.38883  0.38105  0.00103  Biso   1.000  O 
+  O25      1.0000 0.61895  0.00778  0.00103  Biso   1.000  O 
+  O26      1.0000 0.63939  0.98890  0.65291  Biso   1.000  O 
+  O27      1.0000 0.63700  0.71099  0.92138  Biso   1.000  O 
+  O28      1.0000 0.34950  0.36061  0.65291  Biso   1.000  O 
+  O29      1.0000 0.69396  0.67778  0.01381  Biso   1.000  O 
+  O30      1.0000 0.07399  0.36300  0.92138  Biso   1.000  O 
+  O31      1.0000 0.36300  0.28901  0.07862  Biso   1.000  O 
+  O32      1.0000 0.71099  0.07399  0.07862  Biso   1.000  O 
+  O33      1.0000 0.92601  0.63700  0.07862  Biso   1.000  O 
+  O34      1.0000 0.30363  0.04428  0.25477  Biso   1.000  O 
+  O35      1.0000 0.74065  0.69637  0.25478  Biso   1.000  O 
+  O36      1.0000 0.02966  0.62236  0.41201  Biso   1.000  O 
+  O37      1.0000 0.37764  0.40730  0.41201  Biso   1.000  O 
+  O38      1.0000 0.59270  0.97034  0.41201  Biso   1.000  O 
+  O39      1.0000 0.97034  0.37764  0.58799  Biso   1.000  O 
+  O40      1.0000 0.62236  0.59270  0.58799  Biso   1.000  O 
+  O41      1.0000 0.40730  0.02966  0.58799  Biso   1.000  O 
+  O42      1.0000 0.69637  0.95572  0.74523  Biso   1.000  O 
+  O43      1.0000 0.04428  0.74065  0.74522  Biso   1.000  O 
+  O44      1.0000 0.25935  0.30363  0.74522  Biso   1.000  O 
+  O45      1.0000 0.65556  0.68285  0.68047  Biso   1.000  O 
+  O46      1.0000 0.31715  0.97271  0.68047  Biso   1.000  O 
+  O47      1.0000 0.02729  0.34444  0.68047  Biso   1.000  O 
+  O48      1.0000 0.34444  0.31715  0.31953  Biso   1.000  O 
+  O49      1.0000 0.68285  0.02729  0.31953  Biso   1.000  O 
+  O50      1.0000 0.97271  0.65556  0.31953  Biso   1.000  O 
+  O51      1.0000 0.32222  0.01618  0.01381  Biso   1.000  O 
+  O52      1.0000 0.98382  0.30604  0.01381  Biso   1.000  O 
+  O53      1.0000 0.01110  0.65049  0.65291  Biso   1.000  O 
+  O54      1.0000 0.30604  0.32222  0.98619  Biso   1.000  O 

examples/mof/structures/flue_gas/Al-PyrMOF.cif

@@ -0,0 +1,185 @@
+data_image0
+_chemical_formula_structural       OC4OC4OC4OC5O2COCOCOC5OC4OC4OC4OCOCOCOAl4OHOHOHOHC2HC5HC5HC5HC5HC5HC5HC5HC5HC2HC2HC2H33
+_chemical_formula_sum              "O20 C88 Al4 H48"
+_cell_length_a       30.779
+_cell_length_b       6.6323
+_cell_length_c       15.589
+_cell_angle_alpha    90
+_cell_angle_beta     90
+_cell_angle_gamma    90
+
+_space_group_name_H-M_alt    "P 1"
+_space_group_IT_number       1
+
+loop_
+  _space_group_symop_operation_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_type_symbol
+  _atom_site_label
+  _atom_site_symmetry_multiplicity
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_occupancy
+  O   O1        1.0  0.20590  0.34840  0.09560  1.0000
+  C   C1        1.0  0.17159  0.39543  0.26965  1.0000
+  C   C2        1.0  0.14561  0.38868  0.34163  1.0000
+  C   C3        1.0  0.09895  0.61376  0.27998  1.0000
+  C   C4        1.0  0.12493  0.62051  0.20801  1.0000
+  O   O2        1.0  0.70590  0.84840  0.09560  1.0000
+  C   C5        1.0  0.67159  0.89543  0.26965  1.0000
+  C   C6        1.0  0.64561  0.88868  0.34163  1.0000
+  C   C7        1.0  0.59895  0.11376  0.27998  1.0000
+  C   C8        1.0  0.62493  0.12051  0.20801  1.0000
+  O   O3        1.0  0.79410  0.65160  0.09560  1.0000
+  C   C9        1.0  0.82841  0.60457  0.26965  1.0000
+  C   C10       1.0  0.85439  0.61132  0.34163  1.0000
+  C   C11       1.0  0.90105  0.38624  0.27998  1.0000
+  C   C12       1.0  0.87507  0.37949  0.20801  1.0000
+  O   O4        1.0  0.29410  0.15160  0.09560  1.0000
+  C   C13       1.0  0.33875  0.98866  0.20284  1.0000
+  C   C14       1.0  0.32841  0.10457  0.26965  1.0000
+  C   C15       1.0  0.35439  0.11132  0.34163  1.0000
+  C   C16       1.0  0.40105  0.88624  0.27998  1.0000
+  C   C17       1.0  0.37507  0.87949  0.20801  1.0000
+  O   O5        1.0  0.79410  0.34840  0.90440  1.0000
+  O   O6        1.0  0.29410  0.84840  0.90440  1.0000
+  C   C18       1.0  0.33875  0.01134  0.79716  1.0000
+  O   O7        1.0  0.20590  0.65160  0.90440  1.0000
+  C   C19       1.0  0.16125  0.48866  0.79716  1.0000
+  O   O8        1.0  0.70590  0.15160  0.90440  1.0000
+  C   C20       1.0  0.66125  0.98866  0.79716  1.0000
+  O   O9        1.0  0.79410  0.65160  0.90440  1.0000
+  C   C21       1.0  0.83875  0.48866  0.79716  1.0000
+  C   C22       1.0  0.82841  0.60457  0.73035  1.0000
+  C   C23       1.0  0.85439  0.61132  0.65837  1.0000
+  C   C24       1.0  0.90105  0.38624  0.72002  1.0000
+  C   C25       1.0  0.87507  0.37949  0.79199  1.0000
+  O   O10       1.0  0.29410  0.15160  0.90440  1.0000
+  C   C26       1.0  0.32841  0.10457  0.73035  1.0000
+  C   C27       1.0  0.35439  0.11132  0.65837  1.0000
+  C   C28       1.0  0.40105  0.88624  0.72002  1.0000
+  C   C29       1.0  0.37507  0.87949  0.79199  1.0000
+  O   O11       1.0  0.20590  0.34840  0.90440  1.0000
+  C   C30       1.0  0.17159  0.39543  0.73035  1.0000
+  C   C31       1.0  0.14561  0.38868  0.65837  1.0000
+  C   C32       1.0  0.09895  0.61376  0.72002  1.0000
+  C   C33       1.0  0.12493  0.62051  0.79199  1.0000
+  O   O12       1.0  0.70590  0.84840  0.90440  1.0000
+  C   C34       1.0  0.67159  0.89543  0.73035  1.0000
+  C   C35       1.0  0.64561  0.88868  0.65837  1.0000
+  C   C36       1.0  0.59895  0.11376  0.72002  1.0000
+  C   C37       1.0  0.62493  0.12051  0.79199  1.0000
+  O   O13       1.0  0.20590  0.65160  0.09560  1.0000
+  C   C38       1.0  0.16125  0.48866  0.20284  1.0000
+  O   O14       1.0  0.70590  0.15160  0.09560  1.0000
+  C   C39       1.0  0.66125  0.98866  0.20284  1.0000
+  O   O15       1.0  0.79410  0.34840  0.09560  1.0000
+  C   C40       1.0  0.83875  0.51134  0.20284  1.0000
+  O   O16       1.0  0.29410  0.84840  0.09560  1.0000
+  Al  Al1       1.0  0.25000  0.25000  0.00000  1.0000
+  Al  Al2       1.0  0.75000  0.75000  0.00000  1.0000
+  Al  Al3       1.0  0.75000  0.25000  0.00000  1.0000
+  Al  Al4       1.0  0.25000  0.75000  0.00000  1.0000
+  O   O17       1.0  0.28370  0.50000  0.00000  1.0000
+  H   H1        1.0  0.31560  0.50000  0.00000  1.0000
+  O   O18       1.0  0.78370  0.00000  0.00000  1.0000
+  H   H2        1.0  0.81560  0.00000  0.00000  1.0000
+  O   O19       1.0  0.71630  0.50000  0.00000  1.0000
+  H   H3        1.0  0.68440  0.50000  0.00000  1.0000
+  O   O20       1.0  0.21630  0.00000  0.00000  1.0000
+  H   H4        1.0  0.18440  0.00000  0.00000  1.0000
+  C   C41       1.0  0.19440  0.50000  0.12230  1.0000
+  C   C42       1.0  0.02490  0.50000  0.33930  1.0000
+  H   H5        1.0  0.04160  0.50000  0.28920  1.0000
+  C   C43       1.0  0.09010  0.50000  0.42570  1.0000
+  C   C44       1.0  0.04410  0.50000  0.42130  1.0000
+  C   C45       1.0  0.10929  0.50000  0.34679  1.0000
+  C   C46       1.0  0.69440  0.00000  0.12230  1.0000
+  C   C47       1.0  0.52490  0.00000  0.33930  1.0000
+  H   H6        1.0  0.54160  0.00000  0.28920  1.0000
+  C   C48       1.0  0.59010  0.00000  0.42570  1.0000
+  C   C49       1.0  0.54410  0.00000  0.42130  1.0000
+  C   C50       1.0  0.60929  0.00000  0.34679  1.0000
+  C   C51       1.0  0.80560  0.50000  0.12230  1.0000
+  C   C52       1.0  0.97510  0.50000  0.33930  1.0000
+  H   H7        1.0  0.95840  0.50000  0.28920  1.0000
+  C   C53       1.0  0.90990  0.50000  0.42570  1.0000
+  C   C54       1.0  0.95590  0.50000  0.42130  1.0000
+  C   C55       1.0  0.89071  0.50000  0.34679  1.0000
+  C   C56       1.0  0.30560  0.00000  0.12230  1.0000
+  C   C57       1.0  0.47510  0.00000  0.33930  1.0000
+  H   H8        1.0  0.45840  0.00000  0.28920  1.0000
+  C   C58       1.0  0.40990  0.00000  0.42570  1.0000
+  C   C59       1.0  0.45590  0.00000  0.42130  1.0000
+  C   C60       1.0  0.39071  0.00000  0.34679  1.0000
+  C   C61       1.0  0.80560  0.50000  0.87770  1.0000
+  C   C62       1.0  0.97510  0.50000  0.66070  1.0000
+  H   H9        1.0  0.95840  0.50000  0.71080  1.0000
+  C   C63       1.0  0.90990  0.50000  0.57430  1.0000
+  C   C64       1.0  0.95590  0.50000  0.57870  1.0000
+  C   C65       1.0  0.89071  0.50000  0.65321  1.0000
+  C   C66       1.0  0.30560  0.00000  0.87770  1.0000
+  C   C67       1.0  0.47510  0.00000  0.66070  1.0000
+  H   H10       1.0  0.45840  0.00000  0.71080  1.0000
+  C   C68       1.0  0.40990  0.00000  0.57430  1.0000
+  C   C69       1.0  0.45590  0.00000  0.57870  1.0000
+  C   C70       1.0  0.39071  0.00000  0.65321  1.0000
+  C   C71       1.0  0.19440  0.50000  0.87770  1.0000
+  C   C72       1.0  0.02490  0.50000  0.66070  1.0000
+  H   H11       1.0  0.04160  0.50000  0.71080  1.0000
+  C   C73       1.0  0.09010  0.50000  0.57430  1.0000
+  C   C74       1.0  0.04410  0.50000  0.57870  1.0000
+  C   C75       1.0  0.10929  0.50000  0.65321  1.0000
+  C   C76       1.0  0.69440  0.00000  0.87770  1.0000
+  C   C77       1.0  0.52490  0.00000  0.66070  1.0000
+  H   H12       1.0  0.54160  0.00000  0.71080  1.0000
+  C   C78       1.0  0.59010  0.00000  0.57430  1.0000
+  C   C79       1.0  0.54410  0.00000  0.57870  1.0000
+  C   C80       1.0  0.60929  0.00000  0.65321  1.0000
+  C   C81       1.0  0.02240  0.50000  0.50000  1.0000
+  C   C82       1.0  0.11390  0.50000  0.50000  1.0000
+  H   H13       1.0  0.14480  0.50000  0.50000  1.0000
+  C   C83       1.0  0.52240  0.00000  0.50000  1.0000
+  C   C84       1.0  0.61390  0.00000  0.50000  1.0000
+  H   H14       1.0  0.64480  0.00000  0.50000  1.0000
+  C   C85       1.0  0.97760  0.50000  0.50000  1.0000
+  C   C86       1.0  0.88610  0.50000  0.50000  1.0000
+  H   H15       1.0  0.85520  0.50000  0.50000  1.0000
+  C   C87       1.0  0.47760  0.00000  0.50000  1.0000
+  C   C88       1.0  0.38610  0.00000  0.50000  1.0000
+  H   H16       1.0  0.35520  0.00000  0.50000  1.0000
+  H   H17       1.0  0.70417  0.81367  0.26919  1.0000
+  H   H18       1.0  0.65486  0.78752  0.39786  1.0000
+  H   H19       1.0  0.56789  0.20721  0.28279  1.0000
+  H   H20       1.0  0.61712  0.23049  0.15396  1.0000
+  H   H21       1.0  0.20417  0.31367  0.26919  1.0000
+  H   H22       1.0  0.15486  0.28752  0.39786  1.0000
+  H   H23       1.0  0.06789  0.70721  0.28279  1.0000
+  H   H24       1.0  0.11712  0.73049  0.15396  1.0000
+  H   H25       1.0  0.79583  0.68633  0.26919  1.0000
+  H   H26       1.0  0.84514  0.71248  0.39786  1.0000
+  H   H27       1.0  0.93211  0.29279  0.28279  1.0000
+  H   H28       1.0  0.88288  0.26951  0.15396  1.0000
+  H   H29       1.0  0.29765  0.20023  0.26786  1.0000
+  H   H30       1.0  0.34514  0.21248  0.39786  1.0000
+  H   H31       1.0  0.43211  0.79279  0.28279  1.0000
+  H   H32       1.0  0.38509  0.77836  0.15229  1.0000
+  H   H33       1.0  0.79765  0.70023  0.73214  1.0000
+  H   H34       1.0  0.84514  0.71248  0.60214  1.0000
+  H   H35       1.0  0.93211  0.29279  0.71721  1.0000
+  H   H36       1.0  0.88509  0.27836  0.84771  1.0000
+  H   H37       1.0  0.29583  0.18633  0.73081  1.0000
+  H   H38       1.0  0.34514  0.21248  0.60214  1.0000
+  H   H39       1.0  0.43211  0.79279  0.71721  1.0000
+  H   H40       1.0  0.38288  0.76951  0.84604  1.0000
+  H   H41       1.0  0.20417  0.31367  0.73081  1.0000
+  H   H42       1.0  0.15486  0.28752  0.60214  1.0000
+  H   H43       1.0  0.06789  0.70721  0.71721  1.0000
+  H   H44       1.0  0.11712  0.73049  0.84604  1.0000
+  H   H45       1.0  0.70417  0.81367  0.73081  1.0000
+  H   H46       1.0  0.65486  0.78752  0.60214  1.0000
+  H   H47       1.0  0.56789  0.20721  0.71721  1.0000
+  H   H48       1.0  0.61712  0.23049  0.84604  1.0000

examples/mof/structures/flue_gas/CALF20.cif

@@ -0,0 +1,79 @@
+data_CALF20
+_audit_creation_date              2025-01-03
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P21/C'
+_symmetry_Int_Tables_number       14
+_symmetry_cell_setting            monoclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+  -x,y+1/2,-z+1/2
+  -x,-y,-z
+  x,-y+1/2,z+1/2
+_cell_length_a                    8.9138
+_cell_length_b                    9.6935
+_cell_length_c                    9.4836
+_cell_angle_alpha                 90.0000
+_cell_angle_beta                  115.8950
+_cell_angle_gamma                 90.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+Zn1    Zn    0.17588   0.05771   0.43679   0.01878  Uani   1.00
+N1     N     0.03080  -0.11080   0.36830   0.02235  Uani   1.00
+N2     N    -0.09220  -0.14750   0.41000   0.02454  Uani   1.00
+N3     N    -0.09920  -0.29140   0.22590   0.02563  Uani   1.00
+O1     O     0.40980   0.07610   0.61020   0.03235  Uani   1.00
+O2     O     0.67530   0.03070   0.67320   0.02972  Uani   1.00
+C1     C     0.02150  -0.19830   0.25880   0.02987  Uani   1.00
+H1A    H     0.09320  -0.19550   0.20860   0.03600  Uiso   1.00
+C2     C    -0.16550  -0.25540   0.32320   0.02964  Uani   1.00
+H2A    H    -0.25590  -0.30290   0.32890   0.03600  Uiso   1.00
+C3     C     0.52480   0.03080   0.58150   0.02323  Uani   1.00
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+Zn1       0.01910   0.01960   0.02120  -0.00037   0.01210   0.00021
+N1        0.02510   0.02230   0.02770  -0.00420   0.01900  -0.00430
+N2        0.02610   0.02640   0.02940  -0.00570   0.01980  -0.00540
+N3        0.02870   0.02630   0.02900  -0.00580   0.01920  -0.00810
+O1        0.01990   0.04770   0.03200   0.00370   0.01370  -0.00870
+O2        0.02170   0.03940   0.02870   0.00180   0.01160  -0.00580
+C1        0.03180   0.03110   0.03860  -0.01080   0.02640  -0.01070
+C2        0.03200   0.03190   0.03800  -0.01230   0.02730  -0.01110
+C3        0.01980   0.02350   0.02720   0.00070   0.01100   0.00160
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_site_symmetry_2
+_ccdc_geom_bond_type
+Zn1    N1      2.007   .     S
+Zn1    O1      2.022   .     S
+Zn1    N3      2.016   2     S
+Zn1    N2      2.091   3_556 S
+Zn1    O2      2.189   3_656 S
+N1     C1      1.315   .     S
+N1     N2      1.365   .     S
+N2     C2      1.315   .     S
+N2     Zn1     2.091   3_556 S
+N3     C1      1.333   .     S
+N3     C2      1.341   .     S
+N3     Zn1     2.016   2_545 S
+O1     C3      1.250   .     S
+O2     C3      1.240   .     S
+O2     Zn1     2.189   3_656 S
+C1     H1A     0.950   .     S
+C2     H2A     0.950   .     S
+C3     C3      1.531   3_656 S

examples/mof/structures/flue_gas/MIL-120.cif

@@ -0,0 +1,64 @@
+data_BUSQIQ_clean
+_audit_creation_date              2014-07-02
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    6.9941
+_cell_length_b                    7.4890
+_cell_length_c                    11.1461
+_cell_angle_alpha                 107.8220
+_cell_angle_beta                  106.3640
+_cell_angle_gamma                 95.4664
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+Al1    Al    0.29518   0.29518   0.59036   0.01267  Uiso   1.00
+Al2    Al    0.70482   0.70482   0.40964   0.01267  Uiso   1.00
+Al3    Al    0.00000   0.50000   0.50000   0.01267  Uiso   1.00
+Al4    Al    0.50000   1.00000   0.50000   0.01267  Uiso   1.00
+H1     H     0.99400   0.31000   0.64800   0.01267  Uiso   1.00
+H2     H     0.14200   0.97300   0.47800   0.01267  Uiso   1.00
+H3     H     0.65400   0.33800   0.64800   0.01267  Uiso   1.00
+H4     H     0.33600   0.50500   0.47800   0.01267  Uiso   1.00
+H5     H     0.00600   0.69000   0.35200   0.01267  Uiso   1.00
+H6     H     0.85800   0.02700   0.52200   0.01267  Uiso   1.00
+H7     H     0.34600   0.66200   0.35200   0.01267  Uiso   1.00
+H8     H     0.66400   0.49500   0.52200   0.01267  Uiso   1.00
+H9     H     0.55190   0.31210  -0.00000   0.01267  Uiso   1.00
+H10    H     0.44810   0.68790  -0.00000   0.01267  Uiso   1.00
+C1     C     0.42680   0.06950   0.75140   0.01267  Uiso   1.00
+C2     C     0.45580   0.03390   0.88040   0.01267  Uiso   1.00
+C3     C     0.32460   0.68190   0.75140   0.01267  Uiso   1.00
+C4     C     0.42460   0.84650   0.88040   0.01267  Uiso   1.00
+C5     C     0.57320   0.93050   0.24860   0.01267  Uiso   1.00
+C6     C     0.54420   0.96610   0.11960   0.01267  Uiso   1.00
+C7     C     0.67540   0.31810   0.24860   0.01267  Uiso   1.00
+C8     C     0.57540   0.15350   0.11960   0.01267  Uiso   1.00
+C9     C     0.53070   0.18490   0.00000   0.01267  Uiso   1.00
+C10    C     0.46930   0.81510   0.00000   0.01267  Uiso   1.00
+O1     O     0.02770   0.31620   0.58360   0.01267  Uiso   1.00
+O2     O     0.23550   0.04250   0.46700   0.01267  Uiso   1.00
+O3     O     0.32790   0.19900   0.73560   0.01267  Uiso   1.00
+O4     O     0.50340   0.97020   0.66940   0.01267  Uiso   1.00
+O5     O     0.55590   0.26740   0.58360   0.01267  Uiso   1.00
+O6     O     0.23150   0.42450   0.46700   0.01267  Uiso   1.00
+O7     O     0.40770   0.53660   0.73560   0.01267  Uiso   1.00
+O8     O     0.16600   0.69920   0.66940   0.01267  Uiso   1.00
+O9     O     0.97230   0.68380   0.41640   0.01267  Uiso   1.00
+O10    O     0.76450   0.95750   0.53300   0.01267  Uiso   1.00
+O11    O     0.67210   0.80100   0.26440   0.01267  Uiso   1.00
+O12    O     0.49660   0.02980   0.33060   0.01267  Uiso   1.00
+O13    O     0.44410   0.73260   0.41640   0.01267  Uiso   1.00
+O14    O     0.76850   0.57550   0.53300   0.01267  Uiso   1.00
+O15    O     0.59230   0.46340   0.26440   0.01267  Uiso   1.00
+O16    O     0.83400   0.30080   0.33060   0.01267  Uiso   1.00

examples/mof/structures/flue_gas/MIL-96(Al).cif

@@ -0,0 +1,1120 @@
+data_cm7b03203_si_003
+_audit_creation_date              2025-01-21
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    14.2900
+_cell_length_b                    14.2900
+_cell_length_c                    31.3000
+_cell_angle_alpha                 90.0000
+_cell_angle_beta                  90.0000
+_cell_angle_gamma                 120.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+O1     O     0.82863   0.99283   0.70681   0.05110  Uani   1.00
+O2     O     0.62232   0.05854   0.59420   0.05078  Uani   1.00
+O3     O     0.56890   0.95117   0.53712   0.06411  Uani   1.00
+C4     C     0.70600   0.93630   0.63241   0.05891  Uani   1.00
+H5     H     0.72690   0.00440   0.64510   0.07100  Uiso   1.00
+C6     C     0.64390   0.90620   0.59422   0.05929  Uani   1.00
+C7     C     0.60910   0.97520   0.57378   0.05387  Uani   1.00
+H8     H     0.39645   0.79395   0.49614   0.00000  Uiso   1.00
+H9     H     0.86732   0.66988   0.72275   0.00000  Uiso   1.00
+H10    H     0.77462   0.54924   0.95020   0.00000  Uiso   1.00
+O11    O     0.00717   0.83580   0.70681   0.05110  Uani   1.00
+O12    O     0.94146   0.56378   0.59420   0.05078  Uani   1.00
+O13    O     0.04883   0.61773   0.53712   0.06411  Uani   1.00
+C14    C     0.06370   0.76970   0.63241   0.05891  Uani   1.00
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+C213      0.04600   0.03660   0.07900   0.00930   0.01330   0.01130
+C215      0.06080   0.05000   0.05200   0.01640   0.00270   0.01970
+C216      0.02480   0.03200   0.08600   0.00010  -0.00710   0.00890
+O220      0.05010   0.04670   0.05890   0.02600   0.01860  -0.00430
+O221      0.04840   0.04730   0.05580   0.02330   0.01120   0.01260
+O222      0.08140   0.04710   0.06860   0.03570   0.04190   0.02120
+C223      0.06400   0.04600   0.07900   0.03670  -0.00200  -0.01330
+C225      0.07800   0.06080   0.05200   0.04440   0.01700  -0.00270
+C226      0.05660   0.02480   0.08600   0.02470   0.01600   0.00710
+Al229     0.03950   0.03950   0.05330   0.01850   0.00000   0.00000
+O230      0.04800   0.04800   0.05700   0.02980   0.00000   0.00000
+Al231     0.03950   0.04200   0.05330   0.02100   0.00000   0.00000
+O232      0.04800   0.03640   0.05700   0.01820   0.00000   0.00000
+Al233     0.04200   0.03950   0.05330   0.02100   0.00000   0.00000
+O234      0.03640   0.04800   0.05700   0.01820   0.00000   0.00000
+Al235     0.03950   0.03950   0.05330   0.01850   0.00000   0.00000
+O236      0.04800   0.04800   0.05700   0.02980   0.00000   0.00000
+Al237     0.03950   0.04200   0.05330   0.02100   0.00000   0.00000
+O238      0.04800   0.03640   0.05700   0.01820   0.00000   0.00000
+Al239     0.04200   0.03950   0.05330   0.02100   0.00000   0.00000
+O240      0.03640   0.04800   0.05700   0.01820   0.00000   0.00000
+Al241     0.03705   0.04030   0.05640   0.02015  -0.00015  -0.00030
+Al242     0.04030   0.03705   0.05640   0.02015   0.00030   0.00015
+Al243     0.03705   0.03705   0.05640   0.01690  -0.00015   0.00015
+Al244     0.03705   0.04030   0.05640   0.02015   0.00015   0.00030
+Al245     0.04030   0.03705   0.05640   0.02015  -0.00030  -0.00015
+Al246     0.03705   0.03705   0.05640   0.01690   0.00015  -0.00015
+Al247     0.04460   0.04580   0.05050   0.02290   0.00140   0.00280
+O248      0.05010   0.04100   0.03680   0.02050  -0.00250  -0.00500
+O249      0.08120   0.06800   0.05800   0.03400  -0.00450  -0.00900
+Al250     0.04580   0.04460   0.05050   0.02290  -0.00280  -0.00140
+O251      0.04100   0.05010   0.03680   0.02050   0.00500   0.00250
+O252      0.06800   0.08120   0.05800   0.03400   0.00900   0.00450
+Al253     0.04460   0.04460   0.05050   0.02170   0.00140  -0.00140
+O254      0.05010   0.05010   0.03680   0.02960  -0.00250   0.00250
+O255      0.08120   0.08120   0.05800   0.04720  -0.00450   0.00450
+Al256     0.04460   0.04580   0.05050   0.02290  -0.00140  -0.00280
+O257      0.05010   0.04100   0.03680   0.02050   0.00250   0.00500
+O258      0.08120   0.06800   0.05800   0.03400   0.00450   0.00900
+Al259     0.04580   0.04460   0.05050   0.02290   0.00280   0.00140
+O260      0.04100   0.05010   0.03680   0.02050  -0.00500  -0.00250
+O261      0.06800   0.08120   0.05800   0.03400  -0.00900  -0.00450
+Al262     0.04460   0.04460   0.05050   0.02170  -0.00140   0.00140
+O263      0.05010   0.05010   0.03680   0.02960   0.00250  -0.00250
+O264      0.08120   0.08120   0.05800   0.04720   0.00450  -0.00450
+Al265     0.04580   0.04460   0.05050   0.02290  -0.00280  -0.00140
+O266      0.04100   0.05010   0.03680   0.02050   0.00500   0.00250
+O267      0.06800   0.08120   0.05800   0.03400   0.00900   0.00450
+Al268     0.04460   0.04580   0.05050   0.02290   0.00140   0.00280
+O269      0.05010   0.04100   0.03680   0.02050  -0.00250  -0.00500
+O270      0.08120   0.06800   0.05800   0.03400  -0.00450  -0.00900
+Al271     0.04460   0.04460   0.05050   0.02170   0.00140  -0.00140
+O272      0.05010   0.05010   0.03680   0.02960  -0.00250   0.00250
+O273      0.08120   0.08120   0.05800   0.04720  -0.00450   0.00450
+Al274     0.04580   0.04460   0.05050   0.02290   0.00280   0.00140
+O275      0.04100   0.05010   0.03680   0.02050  -0.00500  -0.00250
+O276      0.06800   0.08120   0.05800   0.03400  -0.00900  -0.00450
+Al277     0.04460   0.04580   0.05050   0.02290  -0.00140  -0.00280
+O278      0.05010   0.04100   0.03680   0.02050   0.00250   0.00500
+O279      0.08120   0.06800   0.05800   0.03400   0.00450   0.00900
+Al280     0.04460   0.04460   0.05050   0.02170  -0.00140   0.00140
+O281      0.05010   0.05010   0.03680   0.02960   0.00250  -0.00250
+O282      0.08120   0.08120   0.05800   0.04720   0.00450  -0.00450
+O283      0.03113   0.03113   0.05500   0.01557   0.00000   0.00000
+O284      0.03113   0.03113   0.05500   0.01557   0.00000   0.00000
+O285      0.03930   0.03930   0.07700   0.01670  -0.00270   0.00270
+O286      0.03930   0.04520   0.07700   0.02260  -0.00270  -0.00540
+O287      0.04520   0.03930   0.07700   0.02260   0.00540   0.00270
+O288      0.03930   0.03930   0.07700   0.01670   0.00270  -0.00270
+O289      0.03930   0.04520   0.07700   0.02260   0.00270   0.00540
+O290      0.04520   0.03930   0.07700   0.02260  -0.00540  -0.00270
+O291      0.03930   0.03930   0.07700   0.01670  -0.00270   0.00270
+O292      0.04520   0.03930   0.07700   0.02260   0.00540   0.00270
+O293      0.03930   0.04520   0.07700   0.02260  -0.00270  -0.00540
+O294      0.03930   0.03930   0.07700   0.01670   0.00270  -0.00270
+O295      0.04520   0.03930   0.07700   0.02260  -0.00540  -0.00270
+O296      0.03930   0.04520   0.07700   0.02260   0.00270   0.00540
+C297      0.05900   0.03450   0.08000   0.02950  -0.00900  -0.00450
+C298      0.07100   0.05450   0.07300   0.03550  -0.02200  -0.01100
+C300      0.04300   0.07120   0.03400   0.02150  -0.00100  -0.00050
+C301      0.03450   0.03450   0.08000   0.00500   0.00450  -0.00450
+C302      0.05450   0.05450   0.07300   0.01900   0.01100  -0.01100
+C304      0.07120   0.07120   0.03400   0.04970   0.00050  -0.00050
+C305      0.03450   0.05900   0.08000   0.02950   0.00450   0.00900
+C306      0.05450   0.07100   0.07300   0.03550   0.01100   0.02200
+C308      0.07120   0.04300   0.03400   0.02150   0.00050   0.00100
+C309      0.05900   0.03450   0.08000   0.02950   0.00900   0.00450
+C310      0.07100   0.05450   0.07300   0.03550   0.02200   0.01100
+C312      0.04300   0.07120   0.03400   0.02150   0.00100   0.00050
+C313      0.03450   0.03450   0.08000   0.00500  -0.00450   0.00450
+C314      0.05450   0.05450   0.07300   0.01900  -0.01100   0.01100
+C316      0.07120   0.07120   0.03400   0.04970  -0.00050   0.00050
+C317      0.03450   0.05900   0.08000   0.02950  -0.00450  -0.00900
+C318      0.05450   0.07100   0.07300   0.03550  -0.01100  -0.02200
+C320      0.07120   0.04300   0.03400   0.02150  -0.00050  -0.00100
+C321      0.03450   0.05900   0.08000   0.02950   0.00450   0.00900
+C322      0.05450   0.07100   0.07300   0.03550   0.01100   0.02200
+C324      0.07120   0.04300   0.03400   0.02150   0.00050   0.00100
+C325      0.03450   0.03450   0.08000   0.00500   0.00450  -0.00450
+C326      0.05450   0.05450   0.07300   0.01900   0.01100  -0.01100
+C328      0.07120   0.07120   0.03400   0.04970   0.00050  -0.00050
+C329      0.05900   0.03450   0.08000   0.02950  -0.00900  -0.00450
+C330      0.07100   0.05450   0.07300   0.03550  -0.02200  -0.01100
+C332      0.04300   0.07120   0.03400   0.02150  -0.00100  -0.00050
+C333      0.03450   0.05900   0.08000   0.02950  -0.00450  -0.00900
+C334      0.05450   0.07100   0.07300   0.03550  -0.01100  -0.02200
+C336      0.07120   0.04300   0.03400   0.02150  -0.00050  -0.00100
+C337      0.03450   0.03450   0.08000   0.00500  -0.00450   0.00450
+C338      0.05450   0.05450   0.07300   0.01900  -0.01100   0.01100
+C340      0.07120   0.07120   0.03400   0.04970  -0.00050   0.00050
+C341      0.05900   0.03450   0.08000   0.02950   0.00900   0.00450
+C342      0.07100   0.05450   0.07300   0.03550   0.02200   0.01100
+C344      0.04300   0.07120   0.03400   0.02150   0.00100   0.00050
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_site_symmetry_2
+_ccdc_geom_bond_type
+O1     Al229   1.870   1_565 S
+O1     C300    1.260   .     D
+O2     C7      1.280   1_545 D
+O2     Al268   1.939   .     S
+O3     Al241   1.869   1_565 S
+O3     C7      1.252   .     S
+C4     C297    1.384   .     D
+C4     C6      1.421   .     S
+C4     H5      0.950   1_565 S
+H5     C4      0.950   1_545 S
+C6     C298    1.360   .     D
+C6     C7      1.456   .     S
+C7     O2      1.280   1_565 D
+H8     O248    1.110   .     S
+H9     O232    1.110   .     S
+H10    O289    1.110   .     S
+O11    Al231   1.870   1_455 S
+O11    C304    1.260   .     D
+O12    C17     1.280   1_655 D
+O12    Al265   1.939   .     S
+O13    Al242   1.869   .     S
+O13    C17     1.252   .     S
+C14    C301    1.384   .     D
+C14    C16     1.421   .     S
+C14    H15     0.950   1_455 S
+H15    C14     0.950   1_655 S
+C16    C302    1.360   .     D
+C16    C17     1.456   .     S
+C17    O12     1.280   1_455 D
+H18    O251    1.110   .     S
+H19    O290    1.110   .     S
+O20    Al233   1.870   .     S
+O20    C308    1.260   .     D
+O21    C26     1.280   .     D
+O21    Al271   1.939   .     S
+O22    Al243   1.869   .     S
+O22    C26     1.252   .     S
+C23    C305    1.384   .     D
+C23    C25     1.421   .     S
+C23    H24     0.950   .     S
+C25    C306    1.360   .     D
+C25    C26     1.456   .     S
+H27    O254    1.110   .     S
+H28    O230    1.110   .     S
+H29    O258    1.110   .     S
+O30    Al235   1.870   1_545 S
+O30    C312    1.260   .     D
+O31    C36     1.280   1_565 D
+O31    Al277   1.939   .     S
+O32    Al244   1.869   .     S
+O32    C36     1.252   .     S
+C33    C309    1.384   .     D
+C33    C35     1.421   .     S
+C33    H34     0.950   1_545 S
+H34    C33     0.950   1_565 S
+C35    C310    1.360   .     D
+C35    C36     1.456   .     S
+C36    O31     1.280   1_545 D
+H37    O257    1.110   .     S
+H38    O238    1.110   .     S
+H39    O252    1.110   .     S
+O40    Al237   1.870   1_655 S
+O40    C316    1.260   .     D
+O41    C46     1.280   1_455 D
+O41    Al274   1.939   .     S
+O42    Al245   1.869   1_655 S
+O42    C46     1.252   .     S
+C43    C313    1.384   .     D
+C43    C45     1.421   .     S
+C43    H44     0.950   1_655 S
+H44    C43     0.950   1_455 S
+C45    C314    1.360   .     D
+C45    C46     1.456   .     S
+C46    O41     1.280   1_655 D
+H47    O260    1.110   .     S
+O48    Al239   1.870   .     S
+O48    C320    1.260   .     D
+O49    C54     1.280   .     D
+O49    Al280   1.939   .     S
+O50    Al246   1.869   .     S
+O50    C54     1.252   .     S
+C51    C317    1.384   .     D
+C51    C53     1.421   .     S
+C51    H52     0.950   .     S
+C53    C318    1.360   .     D
+C53    C54     1.456   .     S
+H55    O263    1.110   .     S
+H56    O285    1.110   .     S
+O57    Al235   1.870   1_655 S
+O57    C324    1.260   .     D
+O58    C63     1.280   1_455 D
+O58    Al250   1.939   .     S
+O59    Al242   1.869   1_655 S
+O59    C63     1.252   .     S
+C60    C321    1.384   .     D
+C60    C62     1.421   .     S
+C60    H61     0.950   1_655 S
+H61    C60     0.950   1_455 S
+C62    C322    1.360   .     D
+C62    C63     1.456   .     S
+C63    O58     1.280   1_655 D
+H64    O266    1.110   .     S
+H65    O240    1.110   .     S
+H66    O295    1.110   .     S
+H67    O279    1.110   .     S
+O68    Al239   1.870   1_545 S
+O68    C328    1.260   .     D
+O69    C74     1.280   1_565 D
+O69    Al247   1.939   .     S
+O70    Al241   1.869   .     S
+O70    C74     1.252   .     S
+C71    C325    1.384   .     D
+C71    C73     1.421   .     S
+C71    H72     0.950   1_545 S
+H72    C71     0.950   1_565 S
+C73    C326    1.360   .     D
+C73    C74     1.456   .     S
+C74    O69     1.280   1_545 D
+H75    O269    1.110   .     S
+H76    O282    1.110   .     S
+O77    Al237   1.870   .     S
+O77    C332    1.260   .     D
+O78    C83     1.280   .     D
+O78    Al253   1.939   .     S
+O79    Al243   1.869   .     S
+O79    C83     1.252   .     S
+C80    C329    1.384   .     D
+C80    C82     1.421   .     S
+C80    H81     0.950   .     S
+C82    C330    1.360   .     D
+C82    C83     1.456   .     S
+H84    O272    1.110   .     S
+H85    O236    1.110   .     S
+O86    Al229   1.870   1_455 S
+O86    C336    1.260   .     D
+O87    C92     1.280   1_655 D
+O87    Al259   1.939   .     S
+O88    Al245   1.869   1_556 S
+O88    C92     1.252   .     S
+C89    C333    1.384   .     D
+C89    C91     1.421   .     S
+C89    H90     0.950   1_455 S
+H90    C89     0.950   1_655 S
+C91    C334    1.360   .     D
+C91    C92     1.456   .     S
+C92    O87     1.280   1_455 D
+H93    O275    1.110   .     S
+H94    O234    1.110   .     S
+O95    Al233   1.870   1_565 S
+O95    C340    1.260   .     D
+O96    C101    1.280   1_545 D
+O96    Al256   1.939   .     S
+O97    Al244   1.869   1_566 S
+O97    C101    1.252   .     S
+C98    C337    1.384   .     D
+C98    C100    1.421   .     S
+C98    H99     0.950   1_565 S
+H99    C98     0.950   1_545 S
+C100   C338    1.360   .     D
+C100   C101    1.456   .     S
+C101   O96     1.280   1_565 D
+H102   O278    1.110   .     S
+H103   O273    1.107   .     S
+O104   Al231   1.870   .     S
+O104   C344    1.260   .     D
+O105   C110    1.280   .     D
+O105   Al262   1.939   .     S
+O106   Al246   1.869   1_556 S
+O106   C110    1.252   .     S
+C107   C341    1.384   .     D
+C107   C109    1.421   .     S
+C107   H108    0.950   .     S
+C109   C342    1.360   .     D
+C109   C110    1.456   .     S
+H111   O281    1.110   .     S
+H112   O291    1.110   .     S
+H113   O267    1.110   .     S
+O114   Al235   1.870   1_545 S
+O114   C332    1.260   .     S
+O115   C120    1.280   1_565 D
+O115   Al247   1.939   .     S
+O116   Al241   1.869   .     S
+O116   C120    1.252   .     S
+C117   C329    1.384   .     S
+C117   C119    1.421   .     D
+C117   H118    0.950   1_545 S
+H118   C117    0.950   1_565 S
+C119   C330    1.360   .     S
+C119   C120    1.456   .     S
+C120   O115    1.280   1_545 D
+H121   O269    1.110   .     S
+H122   O238    1.110   .     S
+H123   O296    1.110   .     S
+H124   O276    1.110   .     S
+O125   Al237   1.870   1_655 S
+O125   C328    1.260   .     S
+O126   C131    1.280   1_455 D
+O126   Al250   1.939   .     S
+O127   Al242   1.869   1_655 S
+O127   C131    1.252   .     S
+C128   C325    1.384   .     S
+C128   C130    1.421   .     D
+C128   H129    0.950   1_655 S
+H129   C128    0.950   1_455 S
+C130   C326    1.360   .     S
+C130   C131    1.456   .     S
+C131   O126    1.280   1_655 D
+H132   O266    1.110   .     S
+O133   Al239   1.870   .     S
+O133   C324    1.260   .     S
+O134   C139    1.280   .     D
+O134   Al253   1.939   .     S
+O135   Al243   1.869   .     S
+O135   C139    1.252   .     S
+C136   C321    1.384   .     S
+C136   C138    1.421   .     D
+C136   H137    0.950   .     S
+C138   C322    1.360   .     S
+C138   C139    1.456   .     S
+H140   O272    1.110   .     S
+H141   O294    1.110   .     S
+O142   Al229   1.870   1_565 S
+O142   C344    1.260   .     S
+O143   C148    1.280   1_545 D
+O143   Al256   1.939   .     S
+O144   Al244   1.869   1_566 S
+O144   C148    1.252   .     S
+C145   C341    1.384   .     S
+C145   C147    1.421   .     D
+C145   H146    0.950   1_565 S
+H146   C145    0.950   1_545 S
+C147   C342    1.360   .     S
+C147   C148    1.456   .     S
+C148   O143    1.280   1_565 D
+H149   O278    1.110   .     S
+H150   O232    1.110   .     S
+H151   O293    1.110   .     S
+O152   Al231   1.870   1_455 S
+O152   C340    1.260   .     S
+O153   C158    1.280   1_655 D
+O153   Al259   1.939   .     S
+O154   Al245   1.869   1_556 S
+O154   C158    1.252   .     S
+C155   C337    1.384   .     S
+C155   C157    1.421   .     D
+C155   H156    0.950   1_455 S
+H156   C155    0.950   1_655 S
+C157   C338    1.360   .     S
+C157   C158    1.456   .     S
+C158   O153    1.280   1_455 D
+H159   O275    1.110   .     S
+H160   O292    1.110   .     S
+O161   Al233   1.870   .     S
+O161   C336    1.260   .     S
+O162   C167    1.280   .     D
+O162   Al262   1.939   .     S
+O163   Al246   1.869   1_556 S
+O163   C167    1.252   .     S
+C164   C333    1.384   .     S
+C164   C166    1.421   .     D
+C164   H165    0.950   .     S
+C166   C334    1.360   .     S
+C166   C167    1.456   .     S
+H168   O281    1.110   .     S
+H169   O230    1.110   .     S
+H170   O270    1.110   .     S
+O171   Al229   1.870   1_455 S
+O171   C308    1.260   .     S
+O172   C177    1.280   1_655 D
+O172   Al265   1.939   .     S
+O173   Al242   1.869   .     S
+O173   C177    1.252   .     S
+C174   C305    1.384   .     S
+C174   C176    1.421   .     D
+C174   H175    0.950   1_455 S
+H175   C174    0.950   1_655 S
+C176   C306    1.360   .     S
+C176   C177    1.456   .     S
+C177   O172    1.280   1_455 D
+H178   O251    1.110   .     S
+H179   O234    1.110   .     S
+O180   Al233   1.870   1_565 S
+O180   C304    1.260   .     S
+O181   C186    1.280   1_545 D
+O181   Al268   1.939   .     S
+O182   Al241   1.869   1_565 S
+O182   C186    1.252   .     S
+C183   C301    1.384   .     S
+C183   C185    1.421   .     D
+C183   H184    0.950   1_565 S
+H184   C183    0.950   1_545 S
+C185   C302    1.360   .     S
+C185   C186    1.456   .     S
+C186   O181    1.280   1_565 D
+H187   O248    1.110   .     S
+H188   O264    1.107   .     S
+O189   Al231   1.870   .     S
+O189   C300    1.260   .     S
+O190   C195    1.280   .     D
+O190   Al271   1.939   .     S
+O191   Al243   1.869   .     S
+O191   C195    1.252   .     S
+C192   C297    1.384   .     S
+C192   C194    1.421   .     D
+C192   H193    0.950   .     S
+C194   C298    1.360   .     S
+C194   C195    1.456   .     S
+H196   O254    1.110   .     S
+H197   O288    1.110   .     S
+H198   O261    1.110   .     S
+O199   Al235   1.870   1_655 S
+O199   C320    1.260   .     S
+O200   C205    1.280   1_455 D
+O200   Al274   1.939   .     S
+O201   Al245   1.869   1_655 S
+O201   C205    1.252   .     S
+C202   C317    1.384   .     S
+C202   C204    1.421   .     D
+C202   H203    0.950   1_655 S
+H203   C202    0.950   1_455 S
+C204   C318    1.360   .     S
+C204   C205    1.456   .     S
+C205   O200    1.280   1_655 D
+H206   O260    1.110   .     S
+H207   O240    1.110   .     S
+H208   O287    1.110   .     S
+H209   O249    1.110   .     S
+O210   Al239   1.870   1_545 S
+O210   C316    1.260   .     S
+O211   C216    1.280   1_565 D
+O211   Al277   1.939   .     S
+O212   Al244   1.869   .     S
+O212   C216    1.252   .     S
+C213   C313    1.384   .     S
+C213   C215    1.421   .     D
+C213   H214    0.950   1_545 S
+H214   C213    0.950   1_565 S
+C215   C314    1.360   .     S
+C215   C216    1.456   .     S
+C216   O211    1.280   1_545 D
+H217   O257    1.110   .     S
+H218   O286    1.110   .     S
+H219   O255    1.110   .     S
+O220   Al237   1.870   .     S
+O220   C312    1.260   .     S
+O221   C226    1.280   .     D
+O221   Al280   1.939   .     S
+O222   Al246   1.869   .     S
+O222   C226    1.252   .     S
+C223   C309    1.384   .     S
+C223   C225    1.421   .     D
+C223   H224    0.950   .     S
+C225   C310    1.360   .     S
+C225   C226    1.456   .     S
+H227   O263    1.110   .     S
+H228   O236    1.110   .     S
+Al229  O283    1.831   1_655 S
+Al229  O1      1.870   1_545 S
+Al229  O86     1.870   1_655 S
+Al229  O142    1.870   1_545 S
+Al229  O171    1.870   1_655 S
+Al229  O230    1.850   .     S
+Al231  O283    1.831   1_665 S
+Al231  O11     1.870   1_655 S
+Al231  O152    1.870   1_655 S
+Al231  O232    1.850   .     S
+Al233  O283    1.831   .     S
+Al233  O95     1.870   1_545 S
+Al233  O180    1.870   1_545 S
+Al233  O234    1.850   .     S
+Al235  O284    1.831   1_565 S
+Al235  O30     1.870   1_565 S
+Al235  O57     1.870   1_455 S
+Al235  O114    1.870   1_565 S
+Al235  O199    1.870   1_455 S
+Al235  O236    1.850   .     S
+Al237  O284    1.831   .     S
+Al237  O40     1.870   1_455 S
+Al237  O125    1.870   1_455 S
+Al237  O238    1.850   .     S
+Al239  O284    1.831   1_665 S
+Al239  O68     1.870   1_565 S
+Al239  O210    1.870   1_565 S
+Al239  O240    1.850   .     S
+Al241  O248    1.842   1_545 S
+Al241  O269    1.842   .     S
+Al241  O3      1.869   1_545 S
+Al241  O182    1.869   1_545 S
+Al242  O251    1.842   .     S
+Al242  O266    1.842   1_455 S
+Al242  O59     1.869   1_455 S
+Al242  O127    1.869   1_455 S
+Al243  O254    1.842   .     S
+Al243  O272    1.842   .     S
+Al244  O257    1.842   1_554 S
+Al244  O278    1.842   1_545 S
+Al244  O97     1.869   1_544 S
+Al244  O144    1.869   1_544 S
+Al245  O260    1.842   1_454 S
+Al245  O275    1.842   .     S
+Al245  O42     1.869   1_455 S
+Al245  O88     1.869   1_554 S
+Al245  O154    1.869   1_554 S
+Al245  O201    1.869   1_455 S
+Al246  O263    1.842   1_554 S
+Al246  O281    1.842   .     S
+Al246  O106    1.869   1_554 S
+Al246  O163    1.869   1_554 S
+Al247  O285    1.954   .     S
+Al247  O287    1.954   .     S
+Al247  O248    1.871   .     S
+Al247  O249    1.850   .     S
+O248   Al241   1.842   1_565 S
+Al250  O286    1.954   .     S
+Al250  O285    1.954   .     S
+Al250  O251    1.871   .     S
+Al250  O252    1.942   .     S
+Al253  O287    1.954   .     S
+Al253  O286    1.954   .     S
+Al253  O254    1.871   .     S
+Al253  O255    1.942   .     S
+Al256  O288    1.954   .     S
+Al256  O290    1.954   .     S
+Al256  O257    1.871   .     S
+Al256  O258    1.850   .     S
+O257   Al244   1.842   1_556 S
+Al259  O289    1.954   .     S
+Al259  O288    1.954   .     S
+Al259  O260    1.871   .     S
+Al259  O261    1.850   .     S
+O260   Al245   1.842   1_656 S
+Al262  O290    1.954   .     S
+Al262  O289    1.954   .     S
+Al262  O263    1.871   .     S
+Al262  O264    1.850   .     S
+O263   Al246   1.842   1_556 S
+Al265  O291    1.954   .     S
+Al265  O293    1.954   .     S
+Al265  O266    1.871   .     S
+Al265  O267    1.850   .     S
+O266   Al242   1.842   1_655 S
+Al268  O292    1.954   .     S
+Al268  O291    1.954   .     S
+Al268  O269    1.871   .     S
+Al268  O270    1.850   .     S
+Al271  O293    1.954   .     S
+Al271  O292    1.954   .     S
+Al271  O272    1.871   .     S
+Al271  O273    1.850   .     S
+Al274  O294    1.954   .     S
+Al274  O296    1.954   .     S
+Al274  O275    1.871   .     S
+Al274  O276    1.942   .     S
+Al277  O295    1.954   .     S
+Al277  O294    1.954   .     S
+Al277  O278    1.871   .     S
+Al277  O279    1.850   .     S
+O278   Al244   1.842   1_565 S
+Al280  O296    1.954   .     S
+Al280  O295    1.954   .     S
+Al280  O281    1.871   .     S
+Al280  O282    1.942   .     S
+O283   Al229   1.831   1_455 S
+O283   Al231   1.831   1_445 S
+O284   Al235   1.831   1_545 S
+O284   Al239   1.831   1_445 S
+C297   C300    1.499   .     S
+C298   H299    0.949   .     S
+C301   C304    1.499   .     S
+C302   H303    0.949   .     S
+C305   C308    1.499   .     S
+C306   H307    0.949   .     S
+C309   C312    1.499   .     S
+C310   H311    0.949   .     S
+C313   C316    1.499   .     S
+C314   H315    0.949   .     S
+C317   C320    1.499   .     S
+C318   H319    0.949   .     S
+C321   C324    1.499   .     S
+C322   H323    0.949   .     S
+C325   C328    1.499   .     S
+C326   H327    0.949   .     S
+C329   C332    1.499   .     S
+C330   H331    0.949   .     S
+C333   C336    1.499   .     S
+C334   H335    0.949   .     S
+C337   C340    1.499   .     S
+C338   H339    0.949   .     S
+C341   C344    1.499   .     S
+C342   H343    0.949   .     S

examples/mof/structures/flue_gas/MUF-16.cif

@@ -0,0 +1,382 @@
+data_MUF16(Mn)\guest\free\NPD\structure
+_audit_creation_date              2025-01-20
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    15.4733
+_cell_length_b                    4.5111
+_cell_length_c                    25.4716
+_cell_angle_alpha                 90.0000
+_cell_angle_beta                  97.0740
+_cell_angle_gamma                 90.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+C1     C     0.42660   0.00200   0.12870   0.03812  Uiso   1.00
+C2     C     0.43100   0.20500   0.17330   0.03812  Uiso   1.00
+C3     C     0.50360   0.36900   0.18630   0.03812  Uiso   1.00
+C4     C     0.58420   0.31500   0.16290   0.03812  Uiso   1.00
+C5     C     0.58150   0.13000   0.11990   0.03812  Uiso   1.00
+C6     C     0.49880   0.98400   0.10410   0.03812  Uiso   1.00
+C7     C     0.35040   0.22300   0.20050   0.03812  Uiso   1.00
+C8     C     0.49870   0.76200   0.05810   0.03812  Uiso   1.00
+N9     N     0.66090   0.45600   0.18040   0.03812  Uiso   1.00
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+O11    O     0.29200   0.05300   0.19010   0.03812  Uiso   1.00
+O12    O     0.42140   0.63500   0.04110   0.03812  Uiso   1.00
+O13    O     0.56460   0.72400   0.03710   0.03812  Uiso   1.00
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+H15    H     0.49580   0.51800   0.21510   0.03812  Uiso   1.00
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+H17    H     0.64650   0.69200   0.19730   0.03812  Uiso   1.00
+H18    H     0.70140   0.47100   0.15320   0.03812  Uiso   1.00
+H19    H     0.43390   0.51200   0.01120   0.03812  Uiso   1.00
+C20    C     0.92660   0.50200   0.62870   0.03812  Uiso   1.00
+C21    C     0.93100   0.70500   0.67330   0.03812  Uiso   1.00
+C22    C     1.00360   0.86900   0.68630   0.03812  Uiso   1.00
+C23    C     1.08420   0.81500   0.66290   0.03812  Uiso   1.00
+C24    C     1.08150   0.63000   0.61990   0.03812  Uiso   1.00
+C25    C     0.99880   0.48400   0.60410   0.03812  Uiso   1.00
+C26    C     0.85040   0.72300   0.70050   0.03812  Uiso   1.00
+C27    C     0.99870   0.26200   0.55810   0.03812  Uiso   1.00
+N28    N     1.16090   0.95600   0.68040   0.03812  Uiso   1.00
+O29    O     0.85220   0.96000   0.73250   0.03812  Uiso   1.00
+O30    O     0.79200   0.55300   0.69010   0.03812  Uiso   1.00
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+H33    H     1.13590   0.58100   0.60590   0.03812  Uiso   1.00
+H34    H     0.99580   0.01800   0.71510   0.03812  Uiso   1.00
+H35    H     0.87140   0.35200   0.61700   0.03812  Uiso   1.00
+H36    H     1.14650   0.19200   0.69730   0.03812  Uiso   1.00
+H37    H     1.20140   0.97100   0.65320   0.03812  Uiso   1.00
+H38    H     0.93390   0.01200   0.51120   0.03812  Uiso   1.00
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+C40    C     0.06900   0.20500   0.82670   0.03812  Uiso   1.00
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+C42    C    -0.08420   0.31500   0.83710   0.03812  Uiso   1.00
+C43    C    -0.08150   0.13000   0.88010   0.03812  Uiso   1.00
+C44    C     0.00120   0.98400   0.89590   0.03812  Uiso   1.00
+C45    C     0.14960   0.22300   0.79950   0.03812  Uiso   1.00
+C46    C     0.00130   0.76200   0.94190   0.03812  Uiso   1.00
+N47    N    -0.16090   0.45600   0.81960   0.03812  Uiso   1.00
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+O51    O    -0.06460   0.72400   0.96290   0.03812  Uiso   1.00
+H52    H    -0.13590   0.08100   0.89410   0.03812  Uiso   1.00
+H53    H     0.00420   0.51800   0.78490   0.03812  Uiso   1.00
+H54    H     0.12860   0.85200   0.88300   0.03812  Uiso   1.00
+H55    H    -0.14650   0.69200   0.80270   0.03812  Uiso   1.00
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+H57    H     0.06610   0.51200   0.98880   0.03812  Uiso   1.00
+C58    C     0.57340   0.50200   0.37130   0.03812  Uiso   1.00
+C59    C     0.56900   0.70500   0.32670   0.03812  Uiso   1.00
+C60    C     0.49640   0.86900   0.31370   0.03812  Uiso   1.00
+C61    C     0.41580   0.81500   0.33710   0.03812  Uiso   1.00
+C62    C     0.41850   0.63000   0.38010   0.03812  Uiso   1.00
+C63    C     0.50120   0.48400   0.39590   0.03812  Uiso   1.00
+C64    C     0.64960   0.72300   0.29950   0.03812  Uiso   1.00
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+N66    N     0.33910   0.95600   0.31960   0.03812  Uiso   1.00
+O67    O     0.64780   0.96000   0.26750   0.03812  Uiso   1.00
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+H73    H     0.62860   0.35200   0.38300   0.03812  Uiso   1.00
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+H76    H     0.56610   0.01200   0.48880   0.03812  Uiso   1.00
+C77    C     0.57340   0.99800   0.87130   0.03812  Uiso   1.00
+C78    C     0.56900   0.79500   0.82670   0.03812  Uiso   1.00
+C79    C     0.49640   0.63100   0.81370   0.03812  Uiso   1.00
+C80    C     0.41580   0.68500   0.83710   0.03812  Uiso   1.00
+C81    C     0.41850   0.87000   0.88010   0.03812  Uiso   1.00
+C82    C     0.50120   0.01600   0.89590   0.03812  Uiso   1.00
+C83    C     0.64960   0.77700   0.79950   0.03812  Uiso   1.00
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+C97    C     0.06900   0.29500   0.32670   0.03812  Uiso   1.00
+C98    C    -0.00360   0.13100   0.31370   0.03812  Uiso   1.00
+C99    C    -0.08420   0.18500   0.33710   0.03812  Uiso   1.00
+C100   C    -0.08150   0.37000   0.38010   0.03812  Uiso   1.00
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+C103   C     0.00130   0.73800   0.44190   0.03812  Uiso   1.00
+N104   N    -0.16090   0.04400   0.31960   0.03812  Uiso   1.00
+O105   O     0.14780   0.04000   0.26750   0.03812  Uiso   1.00
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+O108   O    -0.06460   0.77600   0.46290   0.03812  Uiso   1.00
+H109   H    -0.13590   0.41900   0.39410   0.03812  Uiso   1.00
+H110   H     0.00420   0.98200   0.28490   0.03812  Uiso   1.00
+H111   H     0.12860   0.64800   0.38300   0.03812  Uiso   1.00
+H112   H    -0.14650   0.80800   0.30270   0.03812  Uiso   1.00
+H113   H    -0.20140   0.02900   0.34680   0.03812  Uiso   1.00
+H114   H     0.06610   0.98800   0.48880   0.03812  Uiso   1.00
+C115   C     0.92660   0.99800   0.12870   0.03812  Uiso   1.00
+C116   C     0.93100   0.79500   0.17330   0.03812  Uiso   1.00
+C117   C     1.00360   0.63100   0.18630   0.03812  Uiso   1.00
+C118   C     1.08420   0.68500   0.16290   0.03812  Uiso   1.00
+C119   C     1.08150   0.87000   0.11990   0.03812  Uiso   1.00
+C120   C     0.99880   0.01600   0.10410   0.03812  Uiso   1.00
+C121   C     0.85040   0.77700   0.20050   0.03812  Uiso   1.00
+C122   C     0.99870   0.23800   0.05810   0.03812  Uiso   1.00
+N123   N     1.16090   0.54400   0.18040   0.03812  Uiso   1.00
+O124   O     0.85220   0.54000   0.23250   0.03812  Uiso   1.00
+O125   O     0.79200   0.94700   0.19010   0.03812  Uiso   1.00
+O126   O     0.92140   0.36500   0.04110   0.03812  Uiso   1.00
+O127   O     1.06460   0.27600   0.03710   0.03812  Uiso   1.00
+H128   H     1.13590   0.91900   0.10590   0.03812  Uiso   1.00
+H129   H     0.99580   0.48200   0.21510   0.03812  Uiso   1.00
+H130   H     0.87140   0.14800   0.11700   0.03812  Uiso   1.00
+H131   H     1.14650   0.30800   0.19730   0.03812  Uiso   1.00
+H132   H     1.20140   0.52900   0.15320   0.03812  Uiso   1.00
+H133   H     0.93390   0.48800   0.01120   0.03812  Uiso   1.00
+C134   C     0.42660   0.49800   0.62870   0.03812  Uiso   1.00
+C135   C     0.43100   0.29500   0.67330   0.03812  Uiso   1.00
+C136   C     0.50360   0.13100   0.68630   0.03812  Uiso   1.00
+C137   C     0.58420   0.18500   0.66290   0.03812  Uiso   1.00
+C138   C     0.58150   0.37000   0.61990   0.03812  Uiso   1.00
+C139   C     0.49880   0.51600   0.60410   0.03812  Uiso   1.00
+C140   C     0.35040   0.27700   0.70050   0.03812  Uiso   1.00
+C141   C     0.49870   0.73800   0.55810   0.03812  Uiso   1.00
+N142   N     0.66090   0.04400   0.68040   0.03812  Uiso   1.00
+O143   O     0.35220   0.04000   0.73250   0.03812  Uiso   1.00
+O144   O     0.29200   0.44700   0.69010   0.03812  Uiso   1.00
+O145   O     0.42140   0.86500   0.54110   0.03812  Uiso   1.00
+O146   O     0.56460   0.77600   0.53710   0.03812  Uiso   1.00
+H147   H     0.63590   0.41900   0.60590   0.03812  Uiso   1.00
+H148   H     0.49580   0.98200   0.71510   0.03812  Uiso   1.00
+H149   H     0.37140   0.64800   0.61700   0.03812  Uiso   1.00
+H150   H     0.64650   0.80800   0.69730   0.03812  Uiso   1.00
+H151   H     0.70140   0.02900   0.65320   0.03812  Uiso   1.00
+H152   H     0.43390   0.98800   0.51120   0.03812  Uiso   1.00
+Co153  Co    0.25000   0.75000   0.25000   0.00798  Uiso   1.00
+Co154  Co    0.25000   0.75000   0.75000   0.00798  Uiso   1.00
+Co155  Co    0.75000   0.25000   0.75000   0.00798  Uiso   1.00
+Co156  Co    0.75000   0.25000   0.25000   0.00798  Uiso   1.00
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_site_symmetry_2
+_ccdc_geom_bond_type
+C1     C2      1.454   .     S
+C1     C6      1.349   1_545 D
+C1     H16     1.102   1_545 S
+C2     C3      1.352   .     D
+C2     C7      1.502   .     S
+C3     C4      1.467   .     S
+C3     H15     1.013   .     S
+C4     C5      1.374   .     D
+C4     N9      1.372   .     S
+C5     C6      1.451   1_545 S
+C5     H14     0.979   .     S
+C6     C1      1.349   1_565 D
+C6     C5      1.451   1_565 S
+C6     C8      1.541   .     S
+C7     O10     1.343   .     D
+C7     O11     1.190   .     S
+C8     O12     1.349   .     S
+C8     O13     1.220   .     D
+N9     H17     1.180   .     S
+N9     H18     0.992   .     S
+O10    Co153   2.141   .     S
+O11    Co153   2.205   1_545 S
+O12    H19     0.981   .     S
+H16    C1      1.102   1_565 S
+C20    C21     1.454   .     S
+C20    C25     1.349   .     D
+C20    H35     1.102   .     S
+C21    C22     1.352   .     D
+C21    C26     1.502   .     S
+C22    C23     1.467   .     S
+C22    H34     1.013   1_565 S
+C23    C24     1.374   .     D
+C23    N28     1.372   .     S
+C24    C25     1.451   .     S
+C24    H33     0.979   .     S
+C25    C27     1.541   .     S
+C26    O29     1.343   .     D
+C26    O30     1.190   .     S
+C27    O31     1.349   .     S
+C27    O32     1.220   .     D
+N28    H36     1.180   1_565 S
+N28    H37     0.992   .     S
+O29    Co155   2.141   1_565 S
+O30    Co155   2.205   .     S
+O31    H38     0.981   .     S
+H34    C22     1.013   1_545 S
+H36    N28     1.180   1_545 S
+C39    C40     1.454   .     S
+C39    C44     1.349   1_545 D
+C39    H54     1.102   1_545 S
+C40    C41     1.352   .     D
+C40    C45     1.502   .     S
+C41    C42     1.467   .     S
+C41    H53     1.013   .     S
+C42    C43     1.374   .     D
+C42    N47     1.372   .     S
+C43    C44     1.451   1_545 S
+C43    H52     0.979   .     S
+C44    C39     1.349   1_565 D
+C44    C43     1.451   1_565 S
+C44    C46     1.541   .     S
+C45    O48     1.343   .     D
+C45    O49     1.190   .     S
+C46    O50     1.349   .     S
+C46    O51     1.220   .     D
+N47    H55     1.180   .     S
+N47    H56     0.992   .     S
+O48    Co154   2.141   .     S
+O49    Co154   2.205   1_545 S
+O50    H57     0.981   .     S
+H54    C39     1.102   1_565 S
+C58    C59     1.454   .     S
+C58    C63     1.349   .     D
+C58    H73     1.102   .     S
+C59    C60     1.352   .     D
+C59    C64     1.502   .     S
+C60    C61     1.467   .     S
+C60    H72     1.013   1_565 S
+C61    C62     1.374   .     D
+C61    N66     1.372   .     S
+C62    C63     1.451   .     S
+C62    H71     0.979   .     S
+C63    C65     1.541   .     S
+C64    O67     1.343   .     D
+C64    O68     1.190   .     S
+C65    O69     1.349   .     S
+C65    O70     1.220   .     D
+N66    H74     1.180   1_565 S
+N66    H75     0.992   .     S
+O67    Co156   2.141   1_565 S
+O68    Co156   2.205   .     S
+O69    H76     0.981   .     S
+H72    C60     1.013   1_545 S
+H74    N66     1.180   1_545 S
+C77    C78     1.454   .     S
+C77    C82     1.349   1_565 D
+C77    H92     1.102   1_565 S
+C78    C79     1.352   .     D
+C78    C83     1.502   .     S
+C79    C80     1.467   .     S
+C79    H91     1.013   .     S
+C80    C81     1.374   .     D
+C80    N85     1.372   .     S
+C81    C82     1.451   1_565 S
+C81    H90     0.979   .     S
+C82    C77     1.349   1_545 D
+C82    C81     1.451   1_545 S
+C82    C84     1.541   .     S
+C83    O86     1.343   .     D
+C83    O87     1.190   .     S
+C84    O88     1.349   .     S
+C84    O89     1.220   .     D
+N85    H93     1.180   .     S
+N85    H94     0.992   .     S
+O86    Co155   2.141   .     S
+O87    Co155   2.205   1_565 S
+O88    H95     0.981   .     S
+H92    C77     1.102   1_545 S
+C96    C97     1.454   .     S
+C96    C101    1.349   .     D
+C96    H111    1.102   .     S
+C97    C98     1.352   .     D
+C97    C102    1.502   .     S
+C98    C99     1.467   .     S
+C98    H110    1.013   1_545 S
+C99    C100    1.374   .     D
+C99    N104    1.372   .     S
+C100   C101    1.451   .     S
+C100   H109    0.979   .     S
+C101   C103    1.541   .     S
+C102   O105    1.343   .     D
+C102   O106    1.190   .     S
+C103   O107    1.349   .     S
+C103   O108    1.220   .     D
+N104   H112    1.180   1_545 S
+N104   H113    0.992   .     S
+O105   Co153   2.141   1_545 S
+O106   Co153   2.205   .     S
+O107   H114    0.981   .     S
+H110   C98     1.013   1_565 S
+H112   N104    1.180   1_565 S
+C115   C116    1.454   .     S
+C115   C120    1.349   1_565 D
+C115   H130    1.102   1_565 S
+C116   C117    1.352   .     D
+C116   C121    1.502   .     S
+C117   C118    1.467   .     S
+C117   H129    1.013   .     S
+C118   C119    1.374   .     D
+C118   N123    1.372   .     S
+C119   C120    1.451   1_565 S
+C119   H128    0.979   .     S
+C120   C115    1.349   1_545 D
+C120   C119    1.451   1_545 S
+C120   C122    1.541   .     S
+C121   O124    1.343   .     D
+C121   O125    1.190   .     S
+C122   O126    1.349   .     S
+C122   O127    1.220   .     D
+N123   H131    1.180   .     S
+N123   H132    0.992   .     S
+O124   Co156   2.141   .     S
+O125   Co156   2.205   1_565 S
+O126   H133    0.981   .     S
+H130   C115    1.102   1_545 S
+C134   C135    1.454   .     S
+C134   C139    1.349   .     D
+C134   H149    1.102   .     S
+C135   C136    1.352   .     D
+C135   C140    1.502   .     S
+C136   C137    1.467   .     S
+C136   H148    1.013   1_545 S
+C137   C138    1.374   .     D
+C137   N142    1.372   .     S
+C138   C139    1.451   .     S
+C138   H147    0.979   .     S
+C139   C141    1.541   .     S
+C140   O143    1.343   .     D
+C140   O144    1.190   .     S
+C141   O145    1.349   .     S
+C141   O146    1.220   .     D
+N142   H150    1.180   1_545 S
+N142   H151    0.992   .     S
+O143   Co154   2.141   1_545 S
+O144   Co154   2.205   .     S
+O145   H152    0.981   .     S
+H148   C136    1.013   1_565 S
+H150   N142    1.180   1_565 S
+Co153  O105    2.141   1_565 S
+Co153  O11     2.205   1_565 S
+Co154  O143    2.141   1_565 S
+Co154  O49     2.205   1_565 S
+Co155  O29     2.141   1_545 S
+Co155  O87     2.205   1_545 S
+Co156  O67     2.141   1_545 S
+Co156  O125    2.205   1_545 S

examples/mof/structures/flue_gas/UTSA-16.cif

@@ -0,0 +1,176 @@
+data_RAZXIA_clean
+_audit_creation_date              2014-07-02
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    12.9064
+_cell_length_b                    12.9064
+_cell_length_c                    17.6614
+_cell_angle_alpha                 111.4310
+_cell_angle_beta                  111.4310
+_cell_angle_gamma                 90.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+K1     K     0.62500   0.71041   0.75000   0.01267  Uiso   1.00
+K2     K     0.12500   0.03959   0.75000   0.01267  Uiso   1.00
+K3     K     0.28959   0.87500   0.25000   0.01267  Uiso   1.00
+K4     K     0.96041   0.37500   0.25000   0.01267  Uiso   1.00
+Co1    Co    0.85501   0.91019   0.91934   0.01267  Uiso   1.00
+Co2    Co    0.06433   0.00915   0.91934   0.01267  Uiso   1.00
+Co3    Co    0.08981   0.93567   0.08066   0.01267  Uiso   1.00
+Co4    Co    0.99085   0.14499   0.08066   0.01267  Uiso   1.00
+Co5    Co    0.18567   0.83981   0.58066   0.01267  Uiso   1.00
+Co6    Co    0.39499   0.74085   0.58066   0.01267  Uiso   1.00
+Co7    Co    0.25915   0.81433   0.41934   0.01267  Uiso   1.00
+Co8    Co    0.16019   0.60501   0.41934   0.01267  Uiso   1.00
+Co9    Co    0.44213   0.94213   0.88426   0.01267  Uiso   1.00
+Co10   Co    0.05787   0.55787   0.11574   0.01267  Uiso   1.00
+Co11   Co    0.80787   0.80787   0.61574   0.01267  Uiso   1.00
+Co12   Co    0.19213   0.19213   0.38426   0.01267  Uiso   1.00
+H1     H     0.71910   0.87090   0.08420   0.01267  Uiso   1.00
+H2     H     0.77850   0.80820   0.02100   0.01267  Uiso   1.00
+H3     H     0.93680   0.86410   0.16260   0.01267  Uiso   1.00
+H4     H     0.88020   0.94920   0.21860   0.01267  Uiso   1.00
+H5     H     0.36510   0.21330   0.08420   0.01267  Uiso   1.00
+H6     H     0.24250   0.21280   0.02100   0.01267  Uiso   1.00
+H7     H     0.22580   0.29850   0.16260   0.01267  Uiso   1.00
+H8     H     0.33840   0.26940   0.21860   0.01267  Uiso   1.00
+H9     H     0.12910   0.63490   0.91580   0.01267  Uiso   1.00
+H10    H     0.19180   0.75750   0.97900   0.01267  Uiso   1.00
+H11    H     0.13590   0.77420   0.83740   0.01267  Uiso   1.00
+H12    H     0.05080   0.66160   0.78140   0.01267  Uiso   1.00
+H13    H     0.78670   0.28090   0.91580   0.01267  Uiso   1.00
+H14    H     0.78720   0.22150   0.97900   0.01267  Uiso   1.00
+H15    H     0.70150   0.06320   0.83740   0.01267  Uiso   1.00
+H16    H     0.73060   0.11980   0.78140   0.01267  Uiso   1.00
+H17    H     0.88490   0.87910   0.41580   0.01267  Uiso   1.00
+H18    H     0.00750   0.94180   0.47900   0.01267  Uiso   1.00
+H19    H     0.02420   0.88590   0.33740   0.01267  Uiso   1.00
+H20    H     0.91160   0.80080   0.28140   0.01267  Uiso   1.00
+H21    H     0.53090   0.53670   0.41580   0.01267  Uiso   1.00
+H22    H     0.47150   0.53720   0.47900   0.01267  Uiso   1.00
+H23    H     0.31320   0.45150   0.33740   0.01267  Uiso   1.00
+H24    H     0.36980   0.48060   0.28140   0.01267  Uiso   1.00
+H25    H     0.46330   0.11510   0.58420   0.01267  Uiso   1.00
+H26    H     0.46280   0.99250   0.52100   0.01267  Uiso   1.00
+H27    H     0.54850   0.97580   0.66260   0.01267  Uiso   1.00
+H28    H     0.51940   0.08840   0.71860   0.01267  Uiso   1.00
+H29    H     0.12090   0.46910   0.58420   0.01267  Uiso   1.00
+H30    H     0.05820   0.52850   0.52100   0.01267  Uiso   1.00
+H31    H     0.11410   0.68680   0.66260   0.01267  Uiso   1.00
+H32    H     0.19920   0.63020   0.71860   0.01267  Uiso   1.00
+C1     C     0.66914   0.90376   0.97330   0.01267  Uiso   1.00
+C2     C     0.75451   0.87938   0.04648   0.01267  Uiso   1.00
+C3     C     0.85970   0.97169   0.10402   0.01267  Uiso   1.00
+C4     C     0.92563   0.94220   0.18420   0.01267  Uiso   1.00
+C5     C     0.03824   0.01433   0.24384   0.01267  Uiso   1.00
+C6     C     0.82318   0.08701   0.13594   0.01267  Uiso   1.00
+C7     C     0.30416   0.06954   0.97330   0.01267  Uiso   1.00
+C8     C     0.29197   0.16710   0.04648   0.01267  Uiso   1.00
+C9     C     0.24432   0.13233   0.10402   0.01267  Uiso   1.00
+C10    C     0.25857   0.24200   0.18420   0.01267  Uiso   1.00
+C11    C     0.20560   0.22951   0.24384   0.01267  Uiso   1.00
+C12    C     0.31276   0.04893   0.13594   0.01267  Uiso   1.00
+C13    C     0.09624   0.69584   0.02670   0.01267  Uiso   1.00
+C14    C     0.12062   0.70803   0.95352   0.01267  Uiso   1.00
+C15    C     0.02831   0.75568   0.89598   0.01267  Uiso   1.00
+C16    C     0.05780   0.74143   0.81580   0.01267  Uiso   1.00
+C17    C     0.98567   0.79440   0.75616   0.01267  Uiso   1.00
+C18    C     0.91299   0.68724   0.86406   0.01267  Uiso   1.00
+C19    C     0.93046   0.33086   0.02670   0.01267  Uiso   1.00
+C20    C     0.83290   0.24549   0.95352   0.01267  Uiso   1.00
+C21    C     0.86767   0.14030   0.89598   0.01267  Uiso   1.00
+C22    C     0.75800   0.07437   0.81580   0.01267  Uiso   1.00
+C23    C     0.77049   0.96176   0.75616   0.01267  Uiso   1.00
+C24    C     0.95107   0.17682   0.86406   0.01267  Uiso   1.00
+C25    C     0.94584   0.84624   0.52670   0.01267  Uiso   1.00
+C26    C     0.95803   0.87062   0.45352   0.01267  Uiso   1.00
+C27    C     0.00568   0.77831   0.39598   0.01267  Uiso   1.00
+C28    C     0.99143   0.80780   0.31580   0.01267  Uiso   1.00
+C29    C     0.04440   0.73567   0.25616   0.01267  Uiso   1.00
+C30    C     0.93724   0.66299   0.36406   0.01267  Uiso   1.00
+C31    C     0.58086   0.68046   0.52670   0.01267  Uiso   1.00
+C32    C     0.49549   0.58290   0.45352   0.01267  Uiso   1.00
+C33    C     0.39030   0.61767   0.39598   0.01267  Uiso   1.00
+C34    C     0.32437   0.50800   0.31580   0.01267  Uiso   1.00
+C35    C     0.21176   0.52049   0.25616   0.01267  Uiso   1.00
+C36    C     0.42682   0.70107   0.36406   0.01267  Uiso   1.00
+C37    C     0.31954   0.05416   0.47330   0.01267  Uiso   1.00
+C38    C     0.41710   0.04197   0.54648   0.01267  Uiso   1.00
+C39    C     0.38233   0.99432   0.60402   0.01267  Uiso   1.00
+C40    C     0.49200   0.00857   0.68420   0.01267  Uiso   1.00
+C41    C     0.47951   0.95560   0.74384   0.01267  Uiso   1.00
+C42    C     0.29893   0.06276   0.63594   0.01267  Uiso   1.00
+C43    C     0.15376   0.41914   0.47330   0.01267  Uiso   1.00
+C44    C     0.12938   0.50451   0.54648   0.01267  Uiso   1.00
+C45    C     0.22169   0.60970   0.60402   0.01267  Uiso   1.00
+C46    C     0.19220   0.67563   0.68420   0.01267  Uiso   1.00
+C47    C     0.26433   0.78824   0.74384   0.01267  Uiso   1.00
+C48    C     0.33701   0.57318   0.63594   0.01267  Uiso   1.00
+O1     O     0.69431   0.91855   0.91524   0.01267  Uiso   1.00
+O2     O     0.56860   0.90487   0.97080   0.01267  Uiso   1.00
+O3     O     0.11830   0.99939   0.21804   0.01267  Uiso   1.00
+O4     O     0.04836   0.08785   0.31778   0.01267  Uiso   1.00
+O5     O     0.86224   0.16703   0.12332   0.01267  Uiso   1.00
+O6     O     0.75153   0.09633   0.17022   0.01267  Uiso   1.00
+O7     O     0.92894   0.97387   0.05734   0.01267  Uiso   1.00
+O8     O     0.22093   0.99669   0.91524   0.01267  Uiso   1.00
+O9     O     0.40220   0.06593   0.97080   0.01267  Uiso   1.00
+O10    O     0.09974   0.21865   0.21804   0.01267  Uiso   1.00
+O11    O     0.26942   0.22993   0.31778   0.01267  Uiso   1.00
+O12    O     0.26108   0.95629   0.12332   0.01267  Uiso   1.00
+O13    O     0.41869   0.07389   0.17022   0.01267  Uiso   1.00
+O14    O     0.12840   0.08347   0.05734   0.01267  Uiso   1.00
+O15    O     0.08145   0.77907   0.08476   0.01267  Uiso   1.00
+O16    O     0.09513   0.59780   0.02920   0.01267  Uiso   1.00
+O17    O     0.00061   0.90026   0.78196   0.01267  Uiso   1.00
+O18    O     0.91215   0.73058   0.68222   0.01267  Uiso   1.00
+O19    O     0.83297   0.73892   0.87668   0.01267  Uiso   1.00
+O20    O     0.90367   0.58131   0.82978   0.01267  Uiso   1.00
+O21    O     0.02613   0.87160   0.94266   0.01267  Uiso   1.00
+O22    O     0.00331   0.30569   0.08476   0.01267  Uiso   1.00
+O23    O     0.93407   0.43140   0.02920   0.01267  Uiso   1.00
+O24    O     0.78135   0.88170   0.78196   0.01267  Uiso   1.00
+O25    O     0.77007   0.95164   0.68222   0.01267  Uiso   1.00
+O26    O     0.04371   0.13776   0.87668   0.01267  Uiso   1.00
+O27    O     0.92611   0.24847   0.82978   0.01267  Uiso   1.00
+O28    O     0.91653   0.07106   0.94266   0.01267  Uiso   1.00
+O29    O     0.02907   0.83145   0.58476   0.01267  Uiso   1.00
+O30    O     0.84780   0.84513   0.52920   0.01267  Uiso   1.00
+O31    O     0.15026   0.75061   0.28196   0.01267  Uiso   1.00
+O32    O     0.98058   0.66215   0.18222   0.01267  Uiso   1.00
+O33    O     0.98892   0.58297   0.37668   0.01267  Uiso   1.00
+O34    O     0.83131   0.65367   0.32978   0.01267  Uiso   1.00
+O35    O     0.12160   0.77613   0.44266   0.01267  Uiso   1.00
+O36    O     0.55569   0.75331   0.58476   0.01267  Uiso   1.00
+O37    O     0.68140   0.68407   0.52920   0.01267  Uiso   1.00
+O38    O     0.13170   0.53135   0.28196   0.01267  Uiso   1.00
+O39    O     0.20164   0.52007   0.18222   0.01267  Uiso   1.00
+O40    O     0.38776   0.79371   0.37668   0.01267  Uiso   1.00
+O41    O     0.49847   0.67611   0.32978   0.01267  Uiso   1.00
+O42    O     0.32106   0.66653   0.44266   0.01267  Uiso   1.00
+O43    O     0.24669   0.97093   0.41524   0.01267  Uiso   1.00
+O44    O     0.31593   0.15220   0.47080   0.01267  Uiso   1.00
+O45    O     0.46865   0.84974   0.71804   0.01267  Uiso   1.00
+O46    O     0.47993   0.01942   0.81778   0.01267  Uiso   1.00
+O47    O     0.20629   0.01108   0.62332   0.01267  Uiso   1.00
+O48    O     0.32389   0.16869   0.67022   0.01267  Uiso   1.00
+O49    O     0.33347   0.87840   0.55734   0.01267  Uiso   1.00
+O50    O     0.16855   0.44431   0.41524   0.01267  Uiso   1.00
+O51    O     0.15487   0.31860   0.47080   0.01267  Uiso   1.00
+O52    O     0.24939   0.86830   0.71804   0.01267  Uiso   1.00
+O53    O     0.33785   0.79836   0.81778   0.01267  Uiso   1.00
+O54    O     0.41703   0.61224   0.62332   0.01267  Uiso   1.00
+O55    O     0.34633   0.50153   0.67022   0.01267  Uiso   1.00
+O56    O     0.22387   0.67894   0.55734   0.01267  Uiso   1.00

examples/mof/structures/flue_gas/ZnH-MFU-4l.cif

@@ -0,0 +1,1550 @@
+data_ZnH-MFU-4l
+_audit_creation_date              2025-01-22
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    31.0196
+_cell_length_b                    31.0196
+_cell_length_c                    31.0196
+_cell_angle_alpha                 90.0000
+_cell_angle_beta                  90.0000
+_cell_angle_gamma                 90.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+Zn1    Zn    0.31463   0.31463   0.18537   0.05500  Uiso   1.00
+O2     H     0.34403   0.34404   0.15596   0.05760  Uiso   1.00
+Zn3    Zn    0.68537   0.68537   0.18537   0.05500  Uiso   1.00
+O4     H     0.65597   0.65596   0.15596   0.05760  Uiso   1.00
+Zn5    Zn    0.18537   0.18537   0.18537   0.05500  Uiso   1.00
+O6     H     0.15597   0.15596   0.15596   0.05760  Uiso   1.00
+Zn7    Zn    0.68537   0.31463   0.81463   0.05500  Uiso   1.00
+O8     H     0.65597   0.34404   0.84404   0.05760  Uiso   1.00
+Zn9    Zn    0.18537   0.31463   0.31463   0.05500  Uiso   1.00
+O10    H     0.15597   0.34404   0.34404   0.05760  Uiso   1.00
+Zn11   Zn    0.31462   0.68538   0.81462   0.05500  Uiso   1.00
+O12    H     0.34404   0.65596   0.84404   0.05760  Uiso   1.00
+Zn13   Zn    0.31463   0.18537   0.31463   0.05500  Uiso   1.00
+O14    H     0.34403   0.15596   0.34404   0.05760  Uiso   1.00
+Zn15   Zn    0.18538   0.81462   0.81462   0.05500  Uiso   1.00
+O16    H     0.15597   0.84404   0.84404   0.05760  Uiso   1.00
+Zn17   Zn    0.18538   0.68538   0.68538   0.05500  Uiso   1.00
+O18    H     0.15597   0.65596   0.65596   0.05760  Uiso   1.00
+Zn19   Zn    0.81463   0.68537   0.31463   0.05500  Uiso   1.00
+O20    H     0.84403   0.65596   0.34404   0.05760  Uiso   1.00
+Zn21   Zn    0.81463   0.18537   0.81463   0.05500  Uiso   1.00
+O22    H     0.84403   0.15596   0.84404   0.05760  Uiso   1.00
+Zn23   Zn    0.81463   0.31463   0.68537   0.05500  Uiso   1.00
+O24    H     0.84403   0.34404   0.65596   0.05760  Uiso   1.00
+Zn25   Zn    0.81463   0.81463   0.18537   0.05500  Uiso   1.00
+O26    H     0.84403   0.84404   0.15596   0.05760  Uiso   1.00
+Zn27   Zn    0.68537   0.18537   0.68537   0.05500  Uiso   1.00
+O28    H     0.65597   0.15596   0.65596   0.05760  Uiso   1.00
+Zn29   Zn    0.31462   0.81462   0.68538   0.05500  Uiso   1.00
+O30    H     0.34403   0.84404   0.65596   0.05760  Uiso   1.00
+Zn31   Zn    0.68537   0.81463   0.31463   0.05500  Uiso   1.00
+O32    H     0.65597   0.84404   0.34404   0.05760  Uiso   1.00
+Zn33   Zn    0.31463   0.31463   0.81463   0.05500  Uiso   1.00
+O34    H     0.34403   0.34404   0.84404   0.05760  Uiso   1.00
+Zn35   Zn    0.68537   0.68537   0.81463   0.05500  Uiso   1.00
+O36    H     0.65597   0.65596   0.84404   0.05760  Uiso   1.00
+Zn37   Zn    0.68537   0.18537   0.31463   0.05500  Uiso   1.00
+O38    H     0.65597   0.15596   0.34404   0.05760  Uiso   1.00
+Zn39   Zn    0.18538   0.68538   0.31462   0.05500  Uiso   1.00
+O40    H     0.15597   0.65596   0.34404   0.05760  Uiso   1.00
+Zn41   Zn    0.31462   0.68538   0.18538   0.05500  Uiso   1.00
+O42    H     0.34403   0.65596   0.15596   0.05760  Uiso   1.00
+Zn43   Zn    0.68537   0.31463   0.18537   0.05500  Uiso   1.00
+O44    H     0.65597   0.34404   0.15596   0.05760  Uiso   1.00
+Zn45   Zn    0.18538   0.81462   0.18538   0.05500  Uiso   1.00
+O46    H     0.15597   0.84404   0.15596   0.05760  Uiso   1.00
+Zn47   Zn    0.31463   0.18537   0.68537   0.05500  Uiso   1.00
+O48    H     0.34403   0.15596   0.65596   0.05760  Uiso   1.00
+Zn49   Zn    0.18537   0.18537   0.81463   0.05500  Uiso   1.00
+O50    H     0.15597   0.15596   0.84404   0.05760  Uiso   1.00
+Zn51   Zn    0.68537   0.81463   0.68537   0.05500  Uiso   1.00
+O52    H     0.65597   0.84404   0.65596   0.05760  Uiso   1.00
+Zn53   Zn    0.18537   0.31463   0.68537   0.05500  Uiso   1.00
+O54    H     0.15597   0.34404   0.65596   0.05760  Uiso   1.00
+Zn55   Zn    0.31462   0.81462   0.31462   0.05500  Uiso   1.00
+O56    H     0.34404   0.84404   0.34404   0.05760  Uiso   1.00
+Zn57   Zn    0.81463   0.31463   0.31463   0.05500  Uiso   1.00
+O58    H     0.84403   0.34404   0.34404   0.05760  Uiso   1.00
+Zn59   Zn    0.81463   0.81463   0.81463   0.05500  Uiso   1.00
+O60    H     0.84403   0.84404   0.84404   0.05760  Uiso   1.00
+Zn61   Zn    0.81463   0.68537   0.68537   0.05500  Uiso   1.00
+O62    H     0.84403   0.65596   0.65596   0.05760  Uiso   1.00
+Zn63   Zn    0.81463   0.18537   0.18537   0.05500  Uiso   1.00
+O64    H     0.84403   0.15596   0.15596   0.05760  Uiso   1.00
+Zn65   Zn    0.25000   0.25000   0.25000   0.05500  Uiso   1.00
+Zn66   Zn    0.75000   0.75000   0.25000   0.05500  Uiso   1.00
+Zn67   Zn    0.75000   0.25000   0.75000   0.05500  Uiso   1.00
+Zn68   Zn    0.25000   0.75000   0.75000   0.05500  Uiso   1.00
+Zn69   Zn    0.25000   0.25000   0.75000   0.05500  Uiso   1.00
+Zn70   Zn    0.75000   0.75000   0.75000   0.05500  Uiso   1.00
+Zn71   Zn    0.75000   0.25000   0.25000   0.05500  Uiso   1.00
+Zn72   Zn    0.25000   0.75000   0.25000   0.05500  Uiso   1.00
+N73    N     0.34050   0.27501   0.22499   0.05600  Uiso   1.00
+C74    C     0.38230   0.26679   0.23321   0.06100  Uiso   1.00
+C75    C     0.42100   0.28292   0.21708   0.06100  Uiso   1.00
+C76    C     0.46090   0.26659   0.23341   0.06100  Uiso   1.00
+H77    H     0.42094   0.30413   0.19587   0.03800  Uiso   1.00
+N78    N     0.84050   0.27501   0.72499   0.05600  Uiso   1.00
+C79    C     0.88230   0.26679   0.73321   0.06100  Uiso   1.00
+C80    C     0.92100   0.28292   0.71708   0.06100  Uiso   1.00
+C81    C     0.96090   0.26659   0.73341   0.06100  Uiso   1.00
+H82    H     0.92094   0.30413   0.69587   0.03800  Uiso   1.00
+N83    N     0.65950   0.72499   0.22499   0.05600  Uiso   1.00
+C84    C     0.61770   0.73321   0.23321   0.06100  Uiso   1.00
+C85    C     0.57900   0.71708   0.21708   0.06100  Uiso   1.00
+C86    C     0.53910   0.73341   0.23341   0.06100  Uiso   1.00
+H87    H     0.57906   0.69587   0.19587   0.03800  Uiso   1.00
+N88    N     0.15950   0.72499   0.72499   0.05600  Uiso   1.00
+C89    C     0.11770   0.73321   0.73321   0.06100  Uiso   1.00
+C90    C     0.07900   0.71708   0.71708   0.06100  Uiso   1.00
+C91    C     0.03910   0.73341   0.73341   0.06100  Uiso   1.00
+H92    H     0.07906   0.69587   0.69587   0.03800  Uiso   1.00
+N93    N     0.15950   0.22499   0.22499   0.05600  Uiso   1.00
+C94    C     0.11770   0.23321   0.23321   0.06100  Uiso   1.00
+C95    C     0.07900   0.21708   0.21708   0.06100  Uiso   1.00
+C96    C     0.03910   0.23341   0.23341   0.06100  Uiso   1.00
+H97    H     0.07906   0.19587   0.19587   0.03800  Uiso   1.00
+N98    N     0.65950   0.27501   0.77501   0.05600  Uiso   1.00
+C99    C     0.61770   0.26679   0.76679   0.06100  Uiso   1.00
+C100   C     0.57900   0.28292   0.78292   0.06100  Uiso   1.00
+C101   C     0.53910   0.26659   0.76659   0.06100  Uiso   1.00
+H102   H     0.57906   0.30413   0.80413   0.03800  Uiso   1.00
+N103   N     0.15950   0.27501   0.27501   0.05600  Uiso   1.00
+C104   C     0.11770   0.26679   0.26679   0.06100  Uiso   1.00
+C105   C     0.07900   0.28292   0.28292   0.06100  Uiso   1.00
+C106   C     0.03910   0.26659   0.26659   0.06100  Uiso   1.00
+H107   H     0.07906   0.30413   0.30413   0.03800  Uiso   1.00
+N108   N     0.34050   0.72499   0.77501   0.05600  Uiso   1.00
+C109   C     0.38230   0.73321   0.76679   0.06100  Uiso   1.00
+C110   C     0.42100   0.71708   0.78292   0.06100  Uiso   1.00
+C111   C     0.46090   0.73341   0.76659   0.06100  Uiso   1.00
+H112   H     0.42094   0.69587   0.80413   0.03800  Uiso   1.00
+N113   N     0.34050   0.22499   0.27501   0.05600  Uiso   1.00
+C114   C     0.38230   0.23321   0.26679   0.06100  Uiso   1.00
+C115   C     0.42100   0.21708   0.28292   0.06100  Uiso   1.00
+C116   C     0.46090   0.23341   0.26659   0.06100  Uiso   1.00
+H117   H     0.42094   0.19587   0.30413   0.03800  Uiso   1.00
+N118   N     0.84050   0.72499   0.27501   0.05600  Uiso   1.00
+C119   C     0.88230   0.73321   0.26679   0.06100  Uiso   1.00
+C120   C     0.92100   0.71708   0.28292   0.06100  Uiso   1.00
+C121   C     0.96090   0.73341   0.26659   0.06100  Uiso   1.00
+H122   H     0.92094   0.69587   0.30413   0.03800  Uiso   1.00
+N123   N     0.22499   0.34050   0.27501   0.05600  Uiso   1.00
+C124   C     0.23321   0.38230   0.26679   0.06100  Uiso   1.00
+C125   C     0.21708   0.42100   0.28292   0.06100  Uiso   1.00
+C126   C     0.23341   0.46090   0.26659   0.06100  Uiso   1.00
+H127   H     0.19587   0.42094   0.30413   0.03800  Uiso   1.00
+N128   N     0.22499   0.84050   0.77501   0.05600  Uiso   1.00
+C129   C     0.23321   0.88230   0.76679   0.06100  Uiso   1.00
+C130   C     0.21708   0.92100   0.78292   0.06100  Uiso   1.00
+C131   C     0.23341   0.96090   0.76659   0.06100  Uiso   1.00
+H132   H     0.19587   0.92094   0.80413   0.03800  Uiso   1.00
+N133   N     0.22499   0.65950   0.72499   0.05600  Uiso   1.00
+C134   C     0.23321   0.61770   0.73321   0.06100  Uiso   1.00
+C135   C     0.21708   0.57900   0.71708   0.06100  Uiso   1.00
+C136   C     0.23341   0.53910   0.73341   0.06100  Uiso   1.00
+H137   H     0.19587   0.57906   0.69587   0.03800  Uiso   1.00
+N138   N     0.22499   0.15950   0.22499   0.05600  Uiso   1.00
+C139   C     0.23321   0.11770   0.23321   0.06100  Uiso   1.00
+C140   C     0.21708   0.07900   0.21708   0.06100  Uiso   1.00
+C141   C     0.23341   0.03910   0.23341   0.06100  Uiso   1.00
+H142   H     0.19587   0.07906   0.19587   0.03800  Uiso   1.00
+N143   N     0.77501   0.65950   0.27501   0.05600  Uiso   1.00
+C144   C     0.76679   0.61770   0.26679   0.06100  Uiso   1.00
+C145   C     0.78292   0.57900   0.28292   0.06100  Uiso   1.00
+C146   C     0.76659   0.53910   0.26659   0.06100  Uiso   1.00
+H147   H     0.80413   0.57906   0.30413   0.03800  Uiso   1.00
+N148   N     0.77501   0.15950   0.77501   0.05600  Uiso   1.00
+C149   C     0.76679   0.11770   0.76679   0.06100  Uiso   1.00
+C150   C     0.78292   0.07900   0.78292   0.06100  Uiso   1.00
+C151   C     0.76659   0.03910   0.76659   0.06100  Uiso   1.00
+H152   H     0.80413   0.07906   0.80413   0.03800  Uiso   1.00
+N153   N     0.27501   0.15950   0.27501   0.05600  Uiso   1.00
+C154   C     0.26679   0.11770   0.26679   0.06100  Uiso   1.00
+C155   C     0.28292   0.07900   0.28292   0.06100  Uiso   1.00
+C156   C     0.26659   0.03910   0.26659   0.06100  Uiso   1.00
+H157   H     0.30413   0.07906   0.30413   0.03800  Uiso   1.00
+N158   N     0.77501   0.34050   0.72499   0.05600  Uiso   1.00
+C159   C     0.76679   0.38230   0.73321   0.06100  Uiso   1.00
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+O633   O     0.50000   0.21718   0.71718   0.06100  Uiso   1.00
+O634   O     0.00000   0.21718   0.21718   0.06100  Uiso   1.00
+O635   O     0.50000   0.21718   0.28282   0.06100  Uiso   1.00
+O636   O     0.00000   0.21718   0.78282   0.06100  Uiso   1.00
+O637   O     0.50000   0.78282   0.71718   0.06100  Uiso   1.00
+O638   O     0.00000   0.78282   0.21718   0.06100  Uiso   1.00
+O639   O     0.50000   0.78282   0.28282   0.06100  Uiso   1.00
+O640   O     0.00000   0.78282   0.78282   0.06100  Uiso   1.00
+O641   O     0.21718   0.28282   0.50000   0.06100  Uiso   1.00
+O642   O     0.21718   0.78282   0.00000   0.06100  Uiso   1.00
+O643   O     0.21718   0.71718   0.50000   0.06100  Uiso   1.00
+O644   O     0.21718   0.21718   0.00000   0.06100  Uiso   1.00
+O645   O     0.78282   0.28282   0.50000   0.06100  Uiso   1.00
+O646   O     0.78282   0.78282   0.00000   0.06100  Uiso   1.00
+O647   O     0.78282   0.71718   0.50000   0.06100  Uiso   1.00
+O648   O     0.78282   0.21718   0.00000   0.06100  Uiso   1.00
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_site_symmetry_2
+_ccdc_geom_bond_type
+Zn1    O2      1.580   .     S
+Zn1    N73     1.914   .     S
+Zn1    N168    1.914   .     S
+Zn1    N203    1.914   .     S
+Zn3    O4      1.580   .     S
+Zn3    N83     1.914   .     S
+Zn3    N463    1.914   .     S
+Zn3    N188    1.914   .     S
+Zn5    O6      1.580   .     S
+Zn5    N138    1.914   .     S
+Zn5    N193    1.914   .     S
+Zn5    N93     1.914   .     S
+Zn7    O8      1.580   .     S
+Zn7    N98     1.914   .     S
+Zn7    N478    1.914   .     S
+Zn7    N213    1.914   .     S
+Zn9    O10     1.580   .     S
+Zn9    N123    1.914   .     S
+Zn9    N218    1.914   .     S
+Zn9    N103    1.914   .     S
+Zn11   O12     1.580   .     S
+Zn11   N108    1.914   .     S
+Zn11   N488    1.914   .     S
+Zn11   N178    1.914   .     S
+Zn13   O14     1.580   .     S
+Zn13   N173    1.914   .     S
+Zn13   N113    1.914   .     S
+Zn13   N153    1.914   .     S
+Zn15   O16     1.580   .     S
+Zn15   N128    1.914   .     S
+Zn15   N548    1.914   .     S
+Zn15   N498    1.914   .     S
+Zn17   O18     1.580   .     S
+Zn17   N133    1.914   .     S
+Zn17   N543    1.914   .     S
+Zn17   N88     1.914   .     S
+Zn19   O20     1.580   .     S
+Zn19   N143    1.914   .     S
+Zn19   N523    1.914   .     S
+Zn19   N118    1.914   .     S
+Zn21   O22     1.580   .     S
+Zn21   N148    1.914   .     S
+Zn21   N528    1.914   .     S
+Zn21   N513    1.914   .     S
+Zn23   O24     1.580   .     S
+Zn23   N158    1.914   .     S
+Zn23   N533    1.914   .     S
+Zn23   N78     1.914   .     S
+Zn25   O26     1.580   .     S
+Zn25   N163    1.914   .     S
+Zn25   N538    1.914   .     S
+Zn25   N508    1.914   .     S
+Zn27   O28     1.580   .     S
+Zn27   N183    1.914   .     S
+Zn27   N518    1.914   .     S
+Zn27   N468    1.914   .     S
+Zn29   O30     1.580   .     S
+Zn29   N198    1.914   .     S
+Zn29   N503    1.914   .     S
+Zn29   N473    1.914   .     S
+Zn31   O32     1.580   .     S
+Zn31   N208    1.914   .     S
+Zn31   N493    1.914   .     S
+Zn31   N483    1.914   .     S
+Zn33   O34     1.580   .     S
+Zn33   N223    1.914   .     S
+Zn33   N383    1.914   .     S
+Zn33   N353    1.914   .     S
+Zn35   O36     1.580   .     S
+Zn35   N233    1.914   .     S
+Zn35   N373    1.914   .     S
+Zn35   N453    1.914   .     S
+Zn37   O38     1.580   .     S
+Zn37   N283    1.914   .     S
+Zn37   N448    1.914   .     S
+Zn37   N238    1.914   .     S
+Zn39   O40     1.580   .     S
+Zn39   N333    1.914   .     S
+Zn39   N243    1.914   .     S
+Zn39   N378    1.914   .     S
+Zn41   O42     1.580   .     S
+Zn41   N248    1.914   .     S
+Zn41   N388    1.914   .     S
+Zn41   N458    1.914   .     S
+Zn43   O44     1.580   .     S
+Zn43   N258    1.914   .     S
+Zn43   N298    1.914   .     S
+Zn43   N438    1.914   .     S
+Zn45   O46     1.580   .     S
+Zn45   N328    1.914   .     S
+Zn45   N268    1.914   .     S
+Zn45   N303    1.914   .     S
+Zn47   O48     1.580   .     S
+Zn47   N273    1.914   .     S
+Zn47   N368    1.914   .     S
+Zn47   N253    1.914   .     S
+Zn49   O50     1.580   .     S
+Zn49   N338    1.914   .     S
+Zn49   N428    1.914   .     S
+Zn49   N288    1.914   .     S
+Zn51   O52     1.580   .     S
+Zn51   N293    1.914   .     S
+Zn51   N433    1.914   .     S
+Zn51   N263    1.914   .     S
+Zn53   O54     1.580   .     S
+Zn53   N323    1.914   .     S
+Zn53   N423    1.914   .     S
+Zn53   N398    1.914   .     S
+Zn55   O56     1.580   .     S
+Zn55   N308    1.914   .     S
+Zn55   N443    1.914   .     S
+Zn55   N228    1.914   .     S
+Zn57   O58     1.580   .     S
+Zn57   N343    1.914   .     S
+Zn57   N413    1.914   .     S
+Zn57   N318    1.914   .     S
+Zn59   O60     1.580   .     S
+Zn59   N348    1.914   .     S
+Zn59   N418    1.914   .     S
+Zn59   N313    1.914   .     S
+Zn61   O62     1.580   .     S
+Zn61   N358    1.914   .     S
+Zn61   N403    1.914   .     S
+Zn61   N393    1.914   .     S
+Zn63   O64     1.580   .     S
+Zn63   N363    1.914   .     S
+Zn63   N408    1.914   .     S
+Zn63   N278    1.914   .     S
+Zn65   N553    2.038   .     S
+Zn65   N561    2.038   .     S
+Zn65   N569    2.038   .     S
+Zn65   N564    2.038   .     S
+Zn65   N573    2.038   .     S
+Zn65   N557    2.038   .     S
+Zn66   N555    2.038   .     S
+Zn66   N565    2.038   .     S
+Zn66   N575    2.038   .     S
+Zn66   N568    2.038   .     S
+Zn66   N572    2.038   .     S
+Zn66   N560    2.038   .     S
+Zn67   N558    2.038   .     S
+Zn67   N567    2.038   .     S
+Zn67   N571    2.038   .     S
+Zn67   N566    2.038   .     S
+Zn67   N576    2.038   .     S
+Zn67   N554    2.038   .     S
+Zn68   N559    2.038   .     S
+Zn68   N563    2.038   .     S
+Zn68   N574    2.038   .     S
+Zn68   N562    2.038   .     S
+Zn68   N570    2.038   .     S
+Zn68   N556    2.038   .     S
+Zn69   N577    2.038   .     S
+Zn69   N585    2.038   .     S
+Zn69   N593    2.038   .     S
+Zn69   N588    2.038   .     S
+Zn69   N596    2.038   .     S
+Zn69   N582    2.038   .     S
+Zn70   N579    2.038   .     S
+Zn70   N589    2.038   .     S
+Zn70   N599    2.038   .     S
+Zn70   N592    2.038   .     S
+Zn70   N598    2.038   .     S
+Zn70   N584    2.038   .     S
+Zn71   N583    2.038   .     S
+Zn71   N587    2.038   .     S
+Zn71   N597    2.038   .     S
+Zn71   N586    2.038   .     S
+Zn71   N600    2.038   .     S
+Zn71   N580    2.038   .     S
+Zn72   N581    2.038   .     S
+Zn72   N591    2.038   .     S
+Zn72   N595    2.038   .     S
+Zn72   N590    2.038   .     S
+Zn72   N594    2.038   .     S
+Zn72   N578    2.038   .     S
+N73    C74     1.346   .     D
+N73    N553    1.340   .     S
+C74    C75     1.393   .     S
+C74    C114    1.473   .     S
+C75    C76     1.430   .     D
+C75    H77     0.930   .     S
+C76    O601    1.406   .     S
+C76    C116    1.456   .     S
+N78    C79     1.346   .     D
+N78    N554    1.340   .     S
+C79    C80     1.393   .     S
+C79    C514    1.473   .     S
+C80    C81     1.430   .     D
+C80    H82     0.930   .     S
+C81    C516    1.456   .     S
+C81    O602    1.406   1_655 S
+N83    C84     1.346   .     D
+N83    N555    1.340   .     S
+C84    C85     1.393   .     S
+C84    C494    1.473   .     S
+C85    C86     1.430   .     D
+C85    H87     0.930   .     S
+C86    O603    1.406   .     S
+C86    C496    1.456   .     S
+N88    C89     1.346   .     D
+N88    N556    1.340   .     S
+C89    C90     1.393   .     S
+C89    C499    1.473   .     S
+C90    C91     1.430   .     D
+C90    H92     0.930   .     S
+C91    O604    1.406   .     S
+C91    C501    1.456   .     S
+N93    C94     1.346   .     D
+N93    N557    1.340   .     S
+C94    C95     1.393   .     S
+C94    C104    1.473   .     S
+C95    C96     1.430   .     D
+C95    H97     0.930   .     S
+C96    O634    1.406   .     S
+C96    C106    1.456   .     S
+N98    C99     1.346   .     D
+N98    N558    1.340   .     S
+C99    C100    1.393   .     S
+C99    C519    1.473   .     S
+C100   C101    1.430   .     D
+C100   H102    0.930   .     S
+C101   O605    1.406   .     S
+C101   C521    1.456   .     S
+N103   C104    1.346   .     D
+N103   N557    1.340   .     S
+C104   C105    1.393   .     S
+C105   C106    1.430   .     D
+C105   H107    0.930   .     S
+C106   O606    1.406   .     S
+N108   C109    1.346   .     D
+N108   N559    1.340   .     S
+C109   C110    1.393   .     S
+C109   C504    1.473   .     S
+C110   C111    1.430   .     D
+C110   H112    0.930   .     S
+C111   O607    1.406   .     S
+C111   C506    1.456   .     S
+N113   C114    1.346   .     D
+N113   N553    1.340   .     S
+C114   C115    1.393   .     S
+C115   C116    1.430   .     D
+C115   H117    0.930   .     S
+C116   O635    1.406   .     S
+N118   C119    1.346   .     D
+N118   N560    1.340   .     S
+C119   C120    1.393   .     S
+C119   C509    1.473   .     S
+C120   C121    1.430   .     D
+C120   H122    0.930   .     S
+C121   C511    1.456   .     S
+C121   O608    1.406   1_655 S
+N123   C124    1.346   .     D
+N123   N561    1.340   .     S
+C124   C125    1.393   .     S
+C124   C169    1.473   .     S
+C125   C126    1.430   .     D
+C125   H127    0.930   .     S
+C126   O609    1.406   .     S
+C126   C171    1.456   .     S
+N128   C129    1.346   .     D
+N128   N562    1.340   .     S
+C129   C130    1.393   .     S
+C129   C474    1.473   .     S
+C130   C131    1.430   .     D
+C130   H132    0.930   .     S
+C131   C476    1.456   .     S
+C131   O610    1.406   1_565 S
+N133   C134    1.346   .     D
+N133   N563    1.340   .     S
+C134   C135    1.393   .     S
+C134   C489    1.473   .     S
+C135   C136    1.430   .     D
+C135   H137    0.930   .     S
+C136   O611    1.406   .     S
+C136   C491    1.456   .     S
+N138   C139    1.346   .     D
+N138   N564    1.340   .     S
+C139   C140    1.393   .     S
+C139   C154    1.473   .     S
+C140   C141    1.430   .     D
+C140   H142    0.930   .     S
+C141   O612    1.406   .     S
+C141   C156    1.456   .     S
+N143   C144    1.346   .     D
+N143   N565    1.340   .     S
+C144   C145    1.393   .     S
+C144   C464    1.473   .     S
+C145   C146    1.430   .     D
+C145   H147    0.930   .     S
+C146   O613    1.406   .     S
+C146   C466    1.456   .     S
+N148   C149    1.346   .     D
+N148   N566    1.340   .     S
+C149   C150    1.393   .     S
+C149   C469    1.473   .     S
+C150   C151    1.430   .     D
+C150   H152    0.930   .     S
+C151   O614    1.406   .     S
+C151   C471    1.456   .     S
+N153   C154    1.346   .     D
+N153   N564    1.340   .     S
+C154   C155    1.393   .     S
+C155   C156    1.430   .     D
+C155   H157    0.930   .     S
+C156   O626    1.406   .     S
+N158   C159    1.346   .     D
+N158   N567    1.340   .     S
+C159   C160    1.393   .     S
+C159   C479    1.473   .     S
+C160   C161    1.430   .     D
+C160   H162    0.930   .     S
+C161   O615    1.406   .     S
+C161   C481    1.456   .     S
+N163   C164    1.346   .     D
+N163   N568    1.340   .     S
+C164   C165    1.393   .     S
+C164   C484    1.473   .     S
+C165   C166    1.430   .     D
+C165   H167    0.930   .     S
+C166   C486    1.456   .     S
+C166   O616    1.406   1_565 S
+N168   C169    1.346   .     D
+N168   N561    1.340   .     S
+C169   C170    1.393   .     S
+C170   C171    1.430   .     D
+C170   H172    0.930   .     S
+C171   O629    1.406   .     S
+N173   C174    1.346   .     D
+N173   N569    1.340   .     S
+C174   C175    1.393   .     S
+C174   C219    1.473   .     S
+C175   C176    1.430   .     D
+C175   H177    0.930   .     S
+C176   O617    1.406   .     S
+C176   C221    1.456   .     S
+N178   C179    1.346   .     D
+N178   N570    1.340   .     S
+C179   C180    1.393   .     S
+C179   C549    1.473   .     S
+C180   C181    1.430   .     D
+C180   H182    0.930   .     S
+C181   C551    1.456   .     S
+C181   O618    1.406   1_556 S
+N183   C184    1.346   .     D
+N183   N571    1.340   .     S
+C184   C185    1.393   .     S
+C184   C534    1.473   .     S
+C185   C186    1.430   .     D
+C185   H187    0.930   .     S
+C186   O619    1.406   .     S
+C186   C536    1.456   .     S
+N188   C189    1.346   .     D
+N188   N572    1.340   .     S
+C189   C190    1.393   .     S
+C189   C539    1.473   .     S
+C190   C191    1.430   .     D
+C190   H192    0.930   .     S
+C191   O620    1.406   .     S
+C191   C541    1.456   .     S
+N193   C194    1.346   .     D
+N193   N573    1.340   .     S
+C194   C195    1.393   .     S
+C194   C204    1.473   .     S
+C195   C196    1.430   .     D
+C195   H197    0.930   .     S
+C196   O644    1.406   .     S
+C196   C206    1.456   .     S
+N198   C199    1.346   .     D
+N198   N574    1.340   .     S
+C199   C200    1.393   .     S
+C199   C544    1.473   .     S
+C200   C201    1.430   .     D
+C200   H202    0.930   .     S
+C201   O621    1.406   .     S
+C201   C546    1.456   .     S
+N203   C204    1.346   .     D
+N203   N573    1.340   .     S
+C204   C205    1.393   .     S
+C205   C206    1.430   .     D
+C205   H207    0.930   .     S
+C206   O622    1.406   .     S
+N208   C209    1.346   .     D
+N208   N575    1.340   .     S
+C209   C210    1.393   .     S
+C209   C524    1.473   .     S
+C210   C211    1.430   .     D
+C210   H212    0.930   .     S
+C211   O623    1.406   .     S
+C211   C526    1.456   .     S
+N213   C214    1.346   .     D
+N213   N576    1.340   .     S
+C214   C215    1.393   .     S
+C214   C529    1.473   .     S
+C215   C216    1.430   .     D
+C215   H217    0.930   .     S
+C216   C531    1.456   .     S
+C216   O624    1.406   1_556 S
+N218   C219    1.346   .     D
+N218   N569    1.340   .     S
+C219   C220    1.393   .     S
+C220   C221    1.430   .     D
+C220   H222    0.930   .     S
+C221   O641    1.406   .     S
+N223   C224    1.346   .     D
+N223   N577    1.340   .     S
+C224   C225    1.393   .     S
+C224   C424    1.473   .     S
+C225   C226    1.430   .     D
+C225   H227    0.930   .     S
+C226   O625    1.406   .     S
+C226   C426    1.456   .     S
+N228   C229    1.346   .     D
+N228   N578    1.340   .     S
+C229   C230    1.393   .     S
+C229   C269    1.473   .     S
+C230   C231    1.430   .     D
+C230   H232    0.930   .     S
+C231   C271    1.456   .     S
+C231   O626    1.406   1_565 S
+N233   C234    1.346   .     D
+N233   N579    1.340   .     S
+C234   C235    1.393   .     S
+C234   C404    1.473   .     S
+C235   C236    1.430   .     D
+C235   H237    0.930   .     S
+C236   O627    1.406   .     S
+C236   C406    1.456   .     S
+N238   C239    1.346   .     D
+N238   N580    1.340   .     S
+C239   C240    1.393   .     S
+C239   C409    1.473   .     S
+C240   C241    1.430   .     D
+C240   H242    0.930   .     S
+C241   O628    1.406   .     S
+C241   C411    1.456   .     S
+N243   C244    1.346   .     D
+N243   N581    1.340   .     S
+C244   C245    1.393   .     S
+C244   C249    1.473   .     S
+C245   C246    1.430   .     D
+C245   H247    0.930   .     S
+C246   O609    1.406   .     S
+C246   C251    1.456   .     S
+N248   C249    1.346   .     D
+N248   N581    1.340   .     S
+C249   C250    1.393   .     S
+C250   C251    1.430   .     D
+C250   H252    0.930   .     S
+C251   O629    1.406   .     S
+N253   C254    1.346   .     D
+N253   N582    1.340   .     S
+C254   C255    1.393   .     S
+C254   C429    1.473   .     S
+C255   C256    1.430   .     D
+C255   H257    0.930   .     S
+C256   O630    1.406   .     S
+C256   C431    1.456   .     S
+N258   C259    1.346   .     D
+N258   N583    1.340   .     S
+C259   C260    1.393   .     S
+C259   C414    1.473   .     S
+C260   C261    1.430   .     D
+C260   H262    0.930   .     S
+C261   O631    1.406   .     S
+C261   C416    1.456   .     S
+N263   C264    1.346   .     D
+N263   N584    1.340   .     S
+C264   C265    1.393   .     S
+C264   C419    1.473   .     S
+C265   C266    1.430   .     D
+C265   H267    0.930   .     S
+C266   C421    1.456   .     S
+C266   O632    1.406   1_565 S
+N268   C269    1.346   .     D
+N268   N578    1.340   .     S
+C269   C270    1.393   .     S
+C270   C271    1.430   .     D
+C270   H272    0.930   .     S
+C271   O612    1.406   1_565 S
+N273   C274    1.346   .     D
+N273   N585    1.340   .     S
+C274   C275    1.393   .     S
+C274   C384    1.473   .     S
+C275   C276    1.430   .     D
+C275   H277    0.930   .     S
+C276   O633    1.406   .     S
+C276   C386    1.456   .     S
+N278   C279    1.346   .     D
+N278   N586    1.340   .     S
+C279   C280    1.393   .     S
+C279   C319    1.473   .     S
+C280   C281    1.430   .     D
+C280   H282    0.930   .     S
+C281   C321    1.456   .     S
+C281   O634    1.406   1_655 S
+N283   C284    1.346   .     D
+N283   N587    1.340   .     S
+C284   C285    1.393   .     S
+C284   C299    1.473   .     S
+C285   C286    1.430   .     D
+C285   H287    0.930   .     S
+C286   O635    1.406   .     S
+C286   C301    1.456   .     S
+N288   C289    1.346   .     D
+N288   N588    1.340   .     S
+C289   C290    1.393   .     S
+C289   C399    1.473   .     S
+C290   C291    1.430   .     D
+C290   H292    0.930   .     S
+C291   O636    1.406   .     S
+C291   C401    1.456   .     S
+N293   C294    1.346   .     D
+N293   N589    1.340   .     S
+C294   C295    1.393   .     S
+C294   C374    1.473   .     S
+C295   C296    1.430   .     D
+C295   H297    0.930   .     S
+C296   O637    1.406   .     S
+C296   C376    1.456   .     S
+N298   C299    1.346   .     D
+N298   N587    1.340   .     S
+C299   C300    1.393   .     S
+C300   C301    1.430   .     D
+C300   H302    0.930   .     S
+C301   O601    1.406   .     S
+N303   C304    1.346   .     D
+N303   N590    1.340   .     S
+C304   C305    1.393   .     S
+C304   C379    1.473   .     S
+C305   C306    1.430   .     D
+C305   H307    0.930   .     S
+C306   O638    1.406   .     S
+C306   C381    1.456   .     S
+N308   C309    1.346   .     D
+N308   N591    1.340   .     S
+C309   C310    1.393   .     S
+C309   C389    1.473   .     S
+C310   C311    1.430   .     D
+C310   H312    0.930   .     S
+C311   O639    1.406   .     S
+C311   C391    1.456   .     S
+N313   C314    1.346   .     D
+N313   N592    1.340   .     S
+C314   C315    1.393   .     S
+C314   C394    1.473   .     S
+C315   C316    1.430   .     D
+C315   H317    0.930   .     S
+C316   C396    1.456   .     S
+C316   O640    1.406   1_655 S
+N318   C319    1.346   .     D
+N318   N586    1.340   .     S
+C319   C320    1.393   .     S
+C320   C321    1.430   .     D
+C320   H322    0.930   .     S
+C321   O606    1.406   1_655 S
+N323   C324    1.346   .     D
+N323   N593    1.340   .     S
+C324   C325    1.393   .     S
+C324   C369    1.473   .     S
+C325   C326    1.430   .     D
+C325   H327    0.930   .     S
+C326   O641    1.406   .     S
+C326   C371    1.456   .     S
+N328   C329    1.346   .     D
+N328   N594    1.340   .     S
+C329   C330    1.393   .     S
+C329   C459    1.473   .     S
+C330   C331    1.430   .     D
+C330   H332    0.930   .     S
+C331   O642    1.406   .     S
+C331   C461    1.456   .     S
+N333   C334    1.346   .     D
+N333   N595    1.340   .     S
+C334   C335    1.393   .     S
+C334   C444    1.473   .     S
+C335   C336    1.430   .     D
+C335   H337    0.930   .     S
+C336   O643    1.406   .     S
+C336   C446    1.456   .     S
+N338   C339    1.346   .     D
+N338   N596    1.340   .     S
+C339   C340    1.393   .     S
+C339   C354    1.473   .     S
+C340   C341    1.430   .     D
+C340   H342    0.930   .     S
+C341   C356    1.456   .     S
+C341   O644    1.406   1_556 S
+N343   C344    1.346   .     D
+N343   N597    1.340   .     S
+C344   C345    1.393   .     S
+C344   C449    1.473   .     S
+C345   C346    1.430   .     D
+C345   H347    0.930   .     S
+C346   O645    1.406   .     S
+C346   C451    1.456   .     S
+N348   C349    1.346   .     D
+N348   N598    1.340   .     S
+C349   C350    1.393   .     S
+C349   C454    1.473   .     S
+C350   C351    1.430   .     D
+C350   H352    0.930   .     S
+C351   C456    1.456   .     S
+C351   O646    1.406   1_556 S
+N353   C354    1.346   .     D
+N353   N596    1.340   .     S
+C354   C355    1.393   .     S
+C355   C356    1.430   .     D
+C355   H357    0.930   .     S
+C356   O622    1.406   1_556 S
+N358   C359    1.346   .     D
+N358   N599    1.340   .     S
+C359   C360    1.393   .     S
+C359   C434    1.473   .     S
+C360   C361    1.430   .     D
+C360   H362    0.930   .     S
+C361   O647    1.406   .     S
+C361   C436    1.456   .     S
+N363   C364    1.346   .     D
+N363   N600    1.340   .     S
+C364   C365    1.393   .     S
+C364   C439    1.473   .     S
+C365   C366    1.430   .     D
+C365   H367    0.930   .     S
+C366   O648    1.406   .     S
+C366   C441    1.456   .     S
+N368   C369    1.346   .     D
+N368   N593    1.340   .     S
+C369   C370    1.393   .     S
+C370   C371    1.430   .     D
+C370   H372    0.930   .     S
+C371   O617    1.406   .     S
+N373   C374    1.346   .     D
+N373   N589    1.340   .     S
+C374   C375    1.393   .     S
+C375   C376    1.430   .     D
+C375   H377    0.930   .     S
+C376   O607    1.406   .     S
+N378   C379    1.346   .     D
+N378   N590    1.340   .     S
+C379   C380    1.393   .     S
+C380   C381    1.430   .     D
+C380   H382    0.930   .     S
+C381   O608    1.406   .     S
+N383   C384    1.346   .     D
+N383   N585    1.340   .     S
+C384   C385    1.393   .     S
+C385   C386    1.430   .     D
+C385   H387    0.930   .     S
+C386   O605    1.406   .     S
+N388   C389    1.346   .     D
+N388   N591    1.340   .     S
+C389   C390    1.393   .     S
+C390   C391    1.430   .     D
+C390   H392    0.930   .     S
+C391   O603    1.406   .     S
+N393   C394    1.346   .     D
+N393   N592    1.340   .     S
+C394   C395    1.393   .     S
+C395   C396    1.430   .     D
+C395   H397    0.930   .     S
+C396   O604    1.406   1_655 S
+N398   C399    1.346   .     D
+N398   N588    1.340   .     S
+C399   C400    1.393   .     S
+C400   C401    1.430   .     D
+C400   H402    0.930   .     S
+C401   O602    1.406   .     S
+N403   C404    1.346   .     D
+N403   N579    1.340   .     S
+C404   C405    1.393   .     S
+C405   C406    1.430   .     D
+C405   H407    0.930   .     S
+C406   O615    1.406   .     S
+N408   C409    1.346   .     D
+N408   N580    1.340   .     S
+C409   C410    1.393   .     S
+C410   C411    1.430   .     D
+C410   H412    0.930   .     S
+C411   O616    1.406   .     S
+N413   C414    1.346   .     D
+N413   N583    1.340   .     S
+C414   C415    1.393   .     S
+C415   C416    1.430   .     D
+C415   H417    0.930   .     S
+C416   O613    1.406   .     S
+N418   C419    1.346   .     D
+N418   N584    1.340   .     S
+C419   C420    1.393   .     S
+C420   C421    1.430   .     D
+C420   H422    0.930   .     S
+C421   O614    1.406   1_565 S
+N423   C424    1.346   .     D
+N423   N577    1.340   .     S
+C424   C425    1.393   .     S
+C425   C426    1.430   .     D
+C425   H427    0.930   .     S
+C426   O611    1.406   .     S
+N428   C429    1.346   .     D
+N428   N582    1.340   .     S
+C429   C430    1.393   .     S
+C430   C431    1.430   .     D
+C430   H432    0.930   .     S
+C431   O610    1.406   .     S
+N433   C434    1.346   .     D
+N433   N599    1.340   .     S
+C434   C435    1.393   .     S
+C435   C436    1.430   .     D
+C435   H437    0.930   .     S
+C436   O623    1.406   .     S
+N438   C439    1.346   .     D
+N438   N600    1.340   .     S
+C439   C440    1.393   .     S
+C440   C441    1.430   .     D
+C440   H442    0.930   .     S
+C441   O624    1.406   .     S
+N443   C444    1.346   .     D
+N443   N595    1.340   .     S
+C444   C445    1.393   .     S
+C445   C446    1.430   .     D
+C445   H447    0.930   .     S
+C446   O621    1.406   .     S
+N448   C449    1.346   .     D
+N448   N597    1.340   .     S
+C449   C450    1.393   .     S
+C450   C451    1.430   .     D
+C450   H452    0.930   .     S
+C451   O619    1.406   .     S
+N453   C454    1.346   .     D
+N453   N598    1.340   .     S
+C454   C455    1.393   .     S
+C455   C456    1.430   .     D
+C455   H457    0.930   .     S
+C456   O620    1.406   1_556 S
+N458   C459    1.346   .     D
+N458   N594    1.340   .     S
+C459   C460    1.393   .     S
+C460   C461    1.430   .     D
+C460   H462    0.930   .     S
+C461   O618    1.406   .     S
+N463   C464    1.346   .     D
+N463   N565    1.340   .     S
+C464   C465    1.393   .     S
+C465   C466    1.430   .     D
+C465   H467    0.930   .     S
+C466   O631    1.406   .     S
+N468   C469    1.346   .     D
+N468   N566    1.340   .     S
+C469   C470    1.393   .     S
+C470   C471    1.430   .     D
+C470   H472    0.930   .     S
+C471   O632    1.406   .     S
+N473   C474    1.346   .     D
+N473   N562    1.340   .     S
+C474   C475    1.393   .     S
+C475   C476    1.430   .     D
+C475   H477    0.930   .     S
+C476   O630    1.406   1_565 S
+N478   C479    1.346   .     D
+N478   N567    1.340   .     S
+C479   C480    1.393   .     S
+C480   C481    1.430   .     D
+C480   H482    0.930   .     S
+C481   O627    1.406   .     S
+N483   C484    1.346   .     D
+N483   N568    1.340   .     S
+C484   C485    1.393   .     S
+C485   C486    1.430   .     D
+C485   H487    0.930   .     S
+C486   O628    1.406   1_565 S
+N488   C489    1.346   .     D
+N488   N563    1.340   .     S
+C489   C490    1.393   .     S
+C490   C491    1.430   .     D
+C490   H492    0.930   .     S
+C491   O625    1.406   .     S
+N493   C494    1.346   .     D
+N493   N555    1.340   .     S
+C494   C495    1.393   .     S
+C495   C496    1.430   .     D
+C495   H497    0.930   .     S
+C496   O639    1.406   .     S
+N498   C499    1.346   .     D
+N498   N556    1.340   .     S
+C499   C500    1.393   .     S
+C500   C501    1.430   .     D
+C500   H502    0.930   .     S
+C501   O640    1.406   .     S
+N503   C504    1.346   .     D
+N503   N559    1.340   .     S
+C504   C505    1.393   .     S
+C505   C506    1.430   .     D
+C505   H507    0.930   .     S
+C506   O637    1.406   .     S
+N508   C509    1.346   .     D
+N508   N560    1.340   .     S
+C509   C510    1.393   .     S
+C510   C511    1.430   .     D
+C510   H512    0.930   .     S
+C511   O638    1.406   1_655 S
+N513   C514    1.346   .     D
+N513   N554    1.340   .     S
+C514   C515    1.393   .     S
+C515   C516    1.430   .     D
+C515   H517    0.930   .     S
+C516   O636    1.406   1_655 S
+N518   C519    1.346   .     D
+N518   N558    1.340   .     S
+C519   C520    1.393   .     S
+C520   C521    1.430   .     D
+C520   H522    0.930   .     S
+C521   O633    1.406   .     S
+N523   C524    1.346   .     D
+N523   N575    1.340   .     S
+C524   C525    1.393   .     S
+C525   C526    1.430   .     D
+C525   H527    0.930   .     S
+C526   O647    1.406   .     S
+N528   C529    1.346   .     D
+N528   N576    1.340   .     S
+C529   C530    1.393   .     S
+C530   C531    1.430   .     D
+C530   H532    0.930   .     S
+C531   O648    1.406   1_556 S
+N533   C534    1.346   .     D
+N533   N571    1.340   .     S
+C534   C535    1.393   .     S
+C535   C536    1.430   .     D
+C535   H537    0.930   .     S
+C536   O645    1.406   .     S
+N538   C539    1.346   .     D
+N538   N572    1.340   .     S
+C539   C540    1.393   .     S
+C540   C541    1.430   .     D
+C540   H542    0.930   .     S
+C541   O646    1.406   .     S
+N543   C544    1.346   .     D
+N543   N574    1.340   .     S
+C544   C545    1.393   .     S
+C545   C546    1.430   .     D
+C545   H547    0.930   .     S
+C546   O643    1.406   .     S
+N548   C549    1.346   .     D
+N548   N570    1.340   .     S
+C549   C550    1.393   .     S
+C550   C551    1.430   .     D
+C550   H552    0.930   .     S
+C551   O642    1.406   1_556 S
+O602   C81     1.406   1_455 S
+O604   C396    1.406   1_455 S
+O606   C321    1.406   1_455 S
+O608   C121    1.406   1_455 S
+O610   C131    1.406   1_545 S
+O612   C271    1.406   1_545 S
+O614   C421    1.406   1_545 S
+O616   C166    1.406   1_545 S
+O618   C181    1.406   1_554 S
+O620   C456    1.406   1_554 S
+O622   C356    1.406   1_554 S
+O624   C216    1.406   1_554 S
+O626   C231    1.406   1_545 S
+O628   C486    1.406   1_545 S
+O630   C476    1.406   1_545 S
+O632   C266    1.406   1_545 S
+O634   C281    1.406   1_455 S
+O636   C516    1.406   1_455 S
+O638   C511    1.406   1_455 S
+O640   C316    1.406   1_455 S
+O642   C551    1.406   1_554 S
+O644   C341    1.406   1_554 S
+O646   C351    1.406   1_554 S
+O648   C531    1.406   1_554 S

examples/mof/structures/general/Fe-MOF-74.cif

@@ -0,0 +1,186 @@
+data_image0
+_cell_length_a       26.179
+_cell_length_b       26.179
+_cell_length_c       6.652
+_cell_angle_alpha    90
+_cell_angle_beta     90
+_cell_angle_gamma    120
+
+_symmetry_space_group_name_H-M    "P 1"
+_symmetry_int_tables_number       1
+
+loop_
+  _symmetry_equiv_pos_as_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_label
+  _atom_site_occupancy
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_thermal_displace_type
+  _atom_site_B_iso_or_equiv
+  _atom_site_type_symbol
+  Fe1      1.0000 0.38790  0.35068  0.15211  Biso   1.000  Fe
+  C1       1.0000 0.32290  0.20386  0.28779  Biso   1.000  C
+  C2       1.0000 0.34291  0.22040  0.09164  Biso   1.000  C
+  C3       1.0000 0.35335  0.18320  0.97052  Biso   1.000  C
+  H1       1.0000 0.36889  0.19605  0.81817  Biso   1.000  H
+  C4       1.0000 0.31168  0.24386  0.41805  Biso   1.000  C
+  O1       1.0000 0.32032  0.29230  0.35040  Biso   1.000  O
+  O2       1.0000 0.29364  0.22895  0.59490  Biso   1.000  O
+  O3       1.0000 0.35220  0.27243  0.01900  Biso   1.000  O
+  Fe2      1.0000 0.05457  0.68401  0.48544  Biso   1.000  Fe
+  C5       1.0000 0.98957  0.53719  0.62112  Biso   1.000  C
+  C6       1.0000 0.00958  0.55373  0.42497  Biso   1.000  C
+  C7       1.0000 0.02002  0.51653  0.30385  Biso   1.000  C
+  H2       1.0000 0.03556  0.52938  0.15150  Biso   1.000  H
+  C8       1.0000 0.97835  0.57719  0.75138  Biso   1.000  C
+  O4       1.0000 0.98699  0.62563  0.68373  Biso   1.000  O
+  O5       1.0000 0.96031  0.56228  0.92823  Biso   1.000  O
+  O6       1.0000 0.01887  0.60576  0.35233  Biso   1.000  O
+  Fe3      1.0000 0.72123  0.01735  0.81878  Biso   1.000  Fe
+  C9       1.0000 0.65623  0.87053  0.95446  Biso   1.000  C
+  C10      1.0000 0.67624  0.88707  0.75831  Biso   1.000  C
+  C11      1.0000 0.68668  0.84987  0.63719  Biso   1.000  C
+  H3       1.0000 0.70222  0.86272  0.48484  Biso   1.000  H
+  C12      1.0000 0.64501  0.91053  0.08472  Biso   1.000  C
+  O7       1.0000 0.65365  0.95897  0.01707  Biso   1.000  O
+  O8       1.0000 0.62697  0.89562  0.26157  Biso   1.000  O
+  O9       1.0000 0.68553  0.93910  0.68567  Biso   1.000  O
+  Fe4      1.0000 0.64932  0.03722  0.15211  Biso   1.000  Fe
+  C13      1.0000 0.79614  0.11904  0.28779  Biso   1.000  C
+  C14      1.0000 0.77960  0.12251  0.09164  Biso   1.000  C
+  C15      1.0000 0.81680  0.17015  0.97052  Biso   1.000  C
+  H4       1.0000 0.80395  0.17284  0.81817  Biso   1.000  H
+  C16      1.0000 0.75614  0.06782  0.41805  Biso   1.000  C
+  O10      1.0000 0.70770  0.02802  0.35040  Biso   1.000  O
+  O11      1.0000 0.77105  0.06469  0.59490  Biso   1.000  O
+  O12      1.0000 0.72757  0.07977  0.01900  Biso   1.000  O
+  Fe5      1.0000 0.31599  0.37055  0.48544  Biso   1.000  Fe
+  C17      1.0000 0.46281  0.45237  0.62112  Biso   1.000  C
+  C18      1.0000 0.44627  0.45584  0.42497  Biso   1.000  C
+  C19      1.0000 0.48347  0.50348  0.30385  Biso   1.000  C
+  H5       1.0000 0.47062  0.50617  0.15150  Biso   1.000  H
+  C20      1.0000 0.42281  0.40115  0.75138  Biso   1.000  C
+  O13      1.0000 0.37437  0.36135  0.68373  Biso   1.000  O
+  O14      1.0000 0.43772  0.39802  0.92823  Biso   1.000  O
+  O15      1.0000 0.39424  0.41310  0.35233  Biso   1.000  O
+  Fe6      1.0000 0.98265  0.70389  0.81878  Biso   1.000  Fe
+  C21      1.0000 0.12947  0.78571  0.95446  Biso   1.000  C
+  C22      1.0000 0.11293  0.78918  0.75831  Biso   1.000  C
+  C23      1.0000 0.15013  0.83682  0.63719  Biso   1.000  C
+  H6       1.0000 0.13728  0.83951  0.48484  Biso   1.000  H
+  C24      1.0000 0.08947  0.73449  0.08472  Biso   1.000  C
+  O16      1.0000 0.04103  0.69469  0.01707  Biso   1.000  O
+  O17      1.0000 0.10438  0.73136  0.26157  Biso   1.000  O
+  O18      1.0000 0.06090  0.74644  0.68567  Biso   1.000  O
+  Fe7      1.0000 0.96278  0.61210  0.15211  Biso   1.000  Fe
+  C25      1.0000 0.88096  0.67710  0.28779  Biso   1.000  C
+  C26      1.0000 0.87749  0.65709  0.09164  Biso   1.000  C
+  C27      1.0000 0.82985  0.64665  0.97052  Biso   1.000  C
+  H7       1.0000 0.82716  0.63111  0.81817  Biso   1.000  H
+  C28      1.0000 0.93218  0.68832  0.41805  Biso   1.000  C
+  O19      1.0000 0.97198  0.67968  0.35040  Biso   1.000  O
+  O20      1.0000 0.93531  0.70636  0.59490  Biso   1.000  O
+  O21      1.0000 0.92023  0.64780  0.01900  Biso   1.000  O
+  Fe8      1.0000 0.62945  0.94543  0.48544  Biso   1.000  Fe
+  C29      1.0000 0.54763  0.01043  0.62112  Biso   1.000  C
+  C30      1.0000 0.54416  0.99042  0.42497  Biso   1.000  C
+  C31      1.0000 0.49652  0.97998  0.30385  Biso   1.000  C
+  H8       1.0000 0.49383  0.96444  0.15150  Biso   1.000  H
+  C32      1.0000 0.59885  0.02165  0.75138  Biso   1.000  C
+  O22      1.0000 0.63865  0.01301  0.68373  Biso   1.000  O
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+  O24      1.0000 0.58690  0.98113  0.35233  Biso   1.000  O
+  Fe9      1.0000 0.29611  0.27877  0.81878  Biso   1.000  Fe
+  C33      1.0000 0.21429  0.34377  0.95446  Biso   1.000  C
+  C34      1.0000 0.21082  0.32376  0.75831  Biso   1.000  C
+  C35      1.0000 0.16318  0.31332  0.63719  Biso   1.000  C
+  H9       1.0000 0.16049  0.29778  0.48484  Biso   1.000  H
+  C36      1.0000 0.26551  0.35499  0.08472  Biso   1.000  C
+  O25      1.0000 0.30531  0.34635  0.01707  Biso   1.000  O
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+  Fe10     1.0000 0.61210  0.64932  0.84789  Biso   1.000  Fe
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+  C38      1.0000 0.65709  0.77960  0.90836  Biso   1.000  C
+  C39      1.0000 0.64665  0.81680  0.02948  Biso   1.000  C
+  H10      1.0000 0.63111  0.80395  0.18183  Biso   1.000  H
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+  O28      1.0000 0.67968  0.70770  0.64960  Biso   1.000  O
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+  C46      1.0000 0.99042  0.44627  0.57503  Biso   1.000  C
+  C47      1.0000 0.97998  0.48347  0.69615  Biso   1.000  C
+  H12      1.0000 0.96444  0.47062  0.84850  Biso   1.000  H
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+  Fe13     1.0000 0.35068  0.96278  0.84789  Biso   1.000  Fe
+  C49      1.0000 0.20386  0.88096  0.71221  Biso   1.000  C
+  C50      1.0000 0.22040  0.87749  0.90836  Biso   1.000  C
+  C51      1.0000 0.18320  0.82985  0.02948  Biso   1.000  C
+  H13      1.0000 0.19605  0.82716  0.18183  Biso   1.000  H
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+  C53      1.0000 0.87053  0.21429  0.04554  Biso   1.000  C
+  C54      1.0000 0.88707  0.21082  0.24169  Biso   1.000  C
+  C55      1.0000 0.84987  0.16318  0.36281  Biso   1.000  C
+  H14      1.0000 0.86272  0.16049  0.51516  Biso   1.000  H
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+  C57      1.0000 0.53719  0.54763  0.37888  Biso   1.000  C
+  C58      1.0000 0.55373  0.54416  0.57503  Biso   1.000  C
+  C59      1.0000 0.51653  0.49652  0.69615  Biso   1.000  C
+  H15      1.0000 0.52938  0.49383  0.84850  Biso   1.000  H
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+  O45      1.0000 0.60576  0.58690  0.64767  Biso   1.000  O
+  Fe16     1.0000 0.03722  0.38790  0.84789  Biso   1.000  Fe
+  C61      1.0000 0.11904  0.32290  0.71221  Biso   1.000  C
+  C62      1.0000 0.12251  0.34291  0.90836  Biso   1.000  C
+  C63      1.0000 0.17015  0.35335  0.02948  Biso   1.000  C
+  H16      1.0000 0.17284  0.36889  0.18183  Biso   1.000  H
+  C64      1.0000 0.06782  0.31168  0.58195  Biso   1.000  C
+  O46      1.0000 0.02802  0.32032  0.64960  Biso   1.000  O
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+  Fe17     1.0000 0.70389  0.72123  0.18122  Biso   1.000  Fe
+  C65      1.0000 0.78571  0.65623  0.04554  Biso   1.000  C
+  C66      1.0000 0.78918  0.67624  0.24169  Biso   1.000  C
+  C67      1.0000 0.83682  0.68668  0.36281  Biso   1.000  C
+  H17      1.0000 0.83951  0.70222  0.51516  Biso   1.000  H
+  C68      1.0000 0.73449  0.64501  0.91528  Biso   1.000  C
+  O49      1.0000 0.69469  0.65365  0.98293  Biso   1.000  O
+  O50      1.0000 0.73136  0.62697  0.73843  Biso   1.000  O
+  O51      1.0000 0.74644  0.68553  0.31433  Biso   1.000  O
+  Fe18     1.0000 0.37055  0.05457  0.51456  Biso   1.000  Fe
+  C69      1.0000 0.45237  0.98957  0.37888  Biso   1.000  C
+  C70      1.0000 0.45584  0.00958  0.57503  Biso   1.000  C
+  C71      1.0000 0.50348  0.02002  0.69615  Biso   1.000  C
+  H18      1.0000 0.50617  0.03556  0.84850  Biso   1.000  H
+  C72      1.0000 0.40115  0.97835  0.24862  Biso   1.000  C
+  O52      1.0000 0.36135  0.98699  0.31627  Biso   1.000  O
+  O53      1.0000 0.39802  0.96031  0.07177  Biso   1.000  O
+  O54      1.0000 0.41310  0.01887  0.64767  Biso   1.000  O

examples/mof/structures/general/HKUST-1.cif

@@ -0,0 +1,180 @@
+data_FIQCEN_clean
+_audit_creation_date              2014-07-02
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    18.6273
+_cell_length_b                    18.6273
+_cell_length_c                    18.6273
+_cell_angle_alpha                 60.0000
+_cell_angle_beta                  60.0000
+_cell_angle_gamma                 60.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+Cu1    Cu    0.57057  -0.00000   0.42943   0.01267  Uiso   1.00
+Cu2    Cu    0.00000   0.57057   0.00000   0.01267  Uiso   1.00
+Cu3    Cu    0.42943   0.00000   0.57057   0.01267  Uiso   1.00
+Cu4    Cu    0.00000   0.42943   0.00000   0.01267  Uiso   1.00
+Cu5    Cu    0.57057   0.42943  -0.00000   0.01267  Uiso   1.00
+Cu6    Cu    0.00000   1.00000   0.42943   0.01267  Uiso   1.00
+Cu7    Cu    0.42943   0.57057  -0.00000   0.01267  Uiso   1.00
+Cu8    Cu    0.00000   0.00000   0.57057   0.01267  Uiso   1.00
+Cu9    Cu    0.57057   1.00000  -0.00000   0.01267  Uiso   1.00
+Cu10   Cu    0.00000   0.42943   0.57057   0.01267  Uiso   1.00
+Cu11   Cu    0.42943   1.00000   0.00000   0.01267  Uiso   1.00
+Cu12   Cu    0.00000   0.57057   0.42943   0.01267  Uiso   1.00
+H1     H     0.72800   0.72800   0.51160   0.01267  Uiso   1.00
+H2     H     0.72800   0.72800   0.03240   0.01267  Uiso   1.00
+H3     H     0.51160   0.03240   0.72800   0.01267  Uiso   1.00
+H4     H     0.03240   0.51160   0.72800   0.01267  Uiso   1.00
+H5     H     0.72800   0.51160   0.03240   0.01267  Uiso   1.00
+H6     H     0.72800   0.03240   0.51160   0.01267  Uiso   1.00
+H7     H     0.51160   0.72800   0.72800   0.01267  Uiso   1.00
+H8     H     0.03240   0.72800   0.72800   0.01267  Uiso   1.00
+H9     H     0.72800   0.03240   0.72800   0.01267  Uiso   1.00
+H10    H     0.72800   0.51160   0.72800   0.01267  Uiso   1.00
+H11    H     0.51160   0.72800   0.03240   0.01267  Uiso   1.00
+H12    H     0.03240   0.72800   0.51160   0.01267  Uiso   1.00
+H13    H     0.27200   0.27200   0.48840   0.01267  Uiso   1.00
+H14    H     0.27200   0.27200   0.96760   0.01267  Uiso   1.00
+H15    H     0.96760   0.48840   0.27200   0.01267  Uiso   1.00
+H16    H     0.48840   0.96760   0.27200   0.01267  Uiso   1.00
+H17    H     0.48840   0.27200   0.96760   0.01267  Uiso   1.00
+H18    H     0.96760   0.27200   0.48840   0.01267  Uiso   1.00
+H19    H     0.27200   0.48840   0.27200   0.01267  Uiso   1.00
+H20    H     0.27200   0.96760   0.27200   0.01267  Uiso   1.00
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+H23    H     0.27200   0.48840   0.96760   0.01267  Uiso   1.00
+H24    H     0.27200   0.96760   0.48840   0.01267  Uiso   1.00
+C1     C     0.25700   0.96900   0.38700   0.01267  Uiso   1.00
+C2     C     0.96900   0.25700   0.38700   0.01267  Uiso   1.00
+C3     C     0.38700   0.38700   0.25700   0.01267  Uiso   1.00
+C4     C     0.38700   0.38700   0.96900   0.01267  Uiso   1.00
+C5     C     0.25700   0.38700   0.38700   0.01267  Uiso   1.00
+C6     C     0.96900   0.38700   0.38700   0.01267  Uiso   1.00
+C7     C     0.38700   0.25700   0.96900   0.01267  Uiso   1.00
+C8     C     0.38700   0.96900   0.25700   0.01267  Uiso   1.00
+C9     C     0.25700   0.38700   0.96900   0.01267  Uiso   1.00
+C10    C     0.96900   0.38700   0.25700   0.01267  Uiso   1.00
+C11    C     0.38700   0.96900   0.38700   0.01267  Uiso   1.00
+C12    C     0.38700   0.25700   0.38700   0.01267  Uiso   1.00
+C13    C     0.03100   0.74300   0.61300   0.01267  Uiso   1.00
+C14    C     0.74300   0.03100   0.61300   0.01267  Uiso   1.00
+C15    C     0.61300   0.61300   0.74300   0.01267  Uiso   1.00
+C16    C     0.61300   0.61300   0.03100   0.01267  Uiso   1.00
+C17    C     0.61300   0.74300   0.61300   0.01267  Uiso   1.00
+C18    C     0.61300   0.03100   0.61300   0.01267  Uiso   1.00
+C19    C     0.74300   0.61300   0.03100   0.01267  Uiso   1.00
+C20    C     0.03100   0.61300   0.74300   0.01267  Uiso   1.00
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examples/mof/structures/general/MIL53(Al).cif

@@ -0,0 +1,218 @@
+data_SABVOH_manual
+_audit_creation_date              2014-07-02
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    17.1290
+_cell_length_b                    6.6284
+_cell_length_c                    12.1816
+_cell_angle_alpha                 90.0000
+_cell_angle_beta                  90.0000
+_cell_angle_gamma                 90.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+O1     O     0.08295   0.92756   0.08189   0.00000  Uiso   1.00
+O2     O     0.43312   0.92799   0.39387   0.00000  Uiso   1.00
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+H47    H     0.29897   0.57742   0.66955   0.00000  Uiso   1.00
+H48    H     0.17617   0.57802   0.77264   0.00000  Uiso   1.00
+Al49   Al    0.00184   0.00815  -0.00109   0.00000  Uiso   1.00
+Al50   Al    0.50246   0.00700   0.49631   0.00000  Uiso   1.00
+Al51   Al    0.00180   0.50804  -0.00372   0.00000  Uiso   1.00
+Al52   Al    0.50149   0.50826   0.49995   0.00000  Uiso   1.00
+O53    O     0.00033   0.75904   0.93824   0.00000  Uiso   1.00
+C54    C     0.40499   0.75581   0.36276   0.00000  Uiso   1.00
+C55    C     0.11410   0.75578   0.10647   0.00000  Uiso   1.00
+C56    C     0.33504   0.75518   0.28738   0.00000  Uiso   1.00
+C57    C     0.19073   0.75512   0.16757   0.00000  Uiso   1.00
+O58    O     0.50752   0.25915   0.43997   0.00000  Uiso   1.00
+C59    C     0.09648   0.25525   0.85941   0.00000  Uiso   1.00
+C60    C     0.38857   0.25366   0.60574   0.00000  Uiso   1.00
+C61    C     0.16579   0.25390   0.78301   0.00000  Uiso   1.00
+C62    C     0.31116   0.25317   0.66510   0.00000  Uiso   1.00
+O63    O     0.00901   0.25908   0.05589   0.00000  Uiso   1.00
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+C72    C     0.69136   0.75312   0.32891   0.00000  Uiso   1.00
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+H75    H     0.01841   0.26004   0.12543   0.00000  Uiso   1.00
+H76    H    -0.00035   0.76007   0.86745   0.00000  Uiso   1.00
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_site_symmetry_2
+_ccdc_geom_bond_type
+O1     C55     1.293   .     A
+O1     Al49    1.799   1_565 A
+O2     C54     1.295   .     A
+O2     Al50    1.801   1_565 A
+C3     C4      1.409   .     A
+C3     C57     1.409   .     A
+C3     H5      1.080   1_565 A
+C4     C56     1.409   .     A
+C4     H6      1.079   1_565 A
+H5     C3      1.080   1_545 A
+H6     C4      1.079   1_545 A
+O7     Al50    1.808   .     S
+O7     C60     1.293   .     A
+O8     C59     1.290   .     A
+O8     Al49    1.799   1_556 A
+C9     C10     1.413   .     A
+C9     C62     1.410   .     A
+C9     H11     1.079   1_545 A
+C10    C61     1.412   .     A
+C10    H12     1.082   1_545 A
+H11    C9      1.079   1_565 A
+H12    C10     1.082   1_565 A
+O13    C65     1.294   .     A
+O13    Al51    1.804   1_656 A
+O14    C64     1.294   .     A
+O14    Al52    1.796   .     S
+C15    C16     1.410   .     A
+C15    C67     1.410   .     A
+C15    H17     1.080   .     S
+C16    C66     1.409   .     A
+C16    H18     1.081   .     S
+O19    Al52    1.801   .     S
+O19    C70     1.292   .     A
+O20    C69     1.292   .     A
+O20    Al51    1.799   1_655 A
+C21    C22     1.410   .     A
+C21    C72     1.413   .     A
+C21    H23     1.079   .     S
+C22    C71     1.411   .     A
+C22    H24     1.081   .     S
+O25    C65     1.294   .     A
+O25    Al49    1.803   1_656 S
+O26    C64     1.287   .     A
+O26    Al50    1.798   .     S
+C27    C28     1.411   .     A
+C27    C67     1.409   .     A
+C27    H29     1.081   1_545 A
+C28    C66     1.410   .     A
+C28    H30     1.081   1_545 A
+H29    C27     1.081   1_565 A
+H30    C28     1.081   1_565 A
+O31    C70     1.295   .     A
+O31    Al50    1.797   1_565 S
+O32    C69     1.295   .     A
+O32    Al49    1.803   1_665 S
+C33    C34     1.408   .     A
+C33    C72     1.409   .     A
+C33    H35     1.082   1_565 A
+C34    C71     1.407   .     A
+C34    H36     1.079   1_565 A
+H35    C33     1.082   1_545 A
+H36    C34     1.079   1_545 A
+O37    Al51    1.798   .     S
+O37    C55     1.292   .     A
+O38    C54     1.291   .     A
+O38    Al52    1.802   .     S
+C39    C40     1.411   .     A
+C39    C57     1.409   .     A
+C39    H41     1.080   .     S
+C40    C56     1.409   .     A
+C40    H42     1.081   .     S
+O43    Al52    1.803   .     S
+O43    C60     1.296   .     A
+O44    C59     1.294   .     A
+O44    Al51    1.802   1_556 S
+C45    C46     1.411   .     A
+C45    C62     1.407   .     A
+C45    H47     1.081   .     S
+C46    C61     1.408   .     A
+C46    H48     1.080   .     S
+Al49   O63     1.806   .     S
+Al49   O1      1.799   1_545 A
+Al49   O8      1.799   1_554 A
+Al49   O25     1.803   1_454 S
+Al49   O32     1.803   1_445 S
+Al49   O53     1.809   1_544 A
+Al50   O58     1.809   .     S
+Al50   O2      1.801   1_545 A
+Al50   O31     1.797   1_545 S
+Al50   O68     1.806   1_545 A
+Al51   O63     1.807   .     S
+Al51   O13     1.804   1_454 A
+Al51   O20     1.799   1_455 A
+Al51   O44     1.802   1_554 S
+Al51   O53     1.808   1_554 A
+Al52   O68     1.808   .     S
+Al52   O58     1.809   .     S
+O53    H76     0.862   .     S
+O53    Al49    1.809   1_566 A
+O53    Al51    1.808   1_556 A
+C54    C56     1.510   .     S
+C55    C57     1.509   .     S
+O58    H73     0.862   .     S
+C59    C61     1.509   .     S
+C60    C62     1.510   .     S
+O63    H75     0.862   .     S
+C64    C66     1.507   .     S
+C65    C67     1.510   .     S
+O68    H74     0.863   .     S
+O68    Al50    1.806   1_565 A
+C69    C71     1.511   .     S
+C70    C72     1.511   .     S

examples/mof/structures/general/MOF-177.cif

@@ -0,0 +1,1802 @@
+data_ERIRIG_tobacco
+_audit_creation_date              2015-12-08
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    37.0720
+_cell_length_b                    37.0720
+_cell_length_c                    30.0333
+_cell_angle_alpha                 90.0000
+_cell_angle_beta                  90.0000
+_cell_angle_gamma                 120.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+X1     C     1.02226   0.97844   0.24989   0.00000  Uiso   1.00
+C2     C     0.97843   0.95713   0.25052   0.00000  Uiso   1.00
+X3     C     0.95647   0.97901   0.25116   0.00000  Uiso   1.00
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+X256   C     0.13200   0.78805   0.35343   0.00000  Uiso   1.00
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+X259   C     0.11192   0.88619   0.25027   0.00000  Uiso   1.00
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+X279   C     0.65733   0.86926   0.35404   0.00000  Uiso   1.00
+X280   C     0.67210   0.91990   0.19810   0.00000  Uiso   1.00
+X281   C     0.65809   0.79042   0.14698   0.00000  Uiso   1.00
+X282   C     0.77459   0.88885   0.25063   0.00000  Uiso   1.00
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+C772   C     0.49053   0.77280   0.27190   0.00000  Uiso   1.00
+X773   C     0.51313   0.75684   0.25017   0.00000  Uiso   1.00
+C774   C     0.49103   0.71840   0.22808   0.00000  Uiso   1.00
+H775   H     0.43167   0.66787   0.20863   0.00000  Uiso   1.00
+H776   H     0.43074   0.76348   0.29028   0.00000  Uiso   1.00
+H777   H     0.50665   0.80216   0.28957   0.00000  Uiso   1.00
+H778   H     0.50756   0.70547   0.21065   0.00000  Uiso   1.00
+C779   C     0.55211   0.24879   0.72805   0.00000  Uiso   1.00
+X780   C     0.57466   0.28790   0.74916   0.00000  Uiso   1.00
+C781   C     0.55190   0.30411   0.77044   0.00000  Uiso   1.00
+C782   C     0.50822   0.28224   0.77012   0.00000  Uiso   1.00
+X783   C     0.48596   0.24312   0.74938   0.00000  Uiso   1.00
+C784   C     0.50844   0.22655   0.72860   0.00000  Uiso   1.00
+H785   H     0.56812   0.23545   0.71042   0.00000  Uiso   1.00
+H786   H     0.56770   0.33350   0.78799   0.00000  Uiso   1.00
+H787   H     0.49182   0.29569   0.78682   0.00000  Uiso   1.00
+H788   H     0.49221   0.19665   0.71196   0.00000  Uiso   1.00
+C789   C     0.74723   0.30213   0.77407   0.00000  Uiso   1.00
+X790   C     0.71109   0.28839   0.74812   0.00000  Uiso   1.00
+C791   C     0.69737   0.25220   0.72225   0.00000  Uiso   1.00
+C792   C     0.71924   0.23040   0.72225   0.00000  Uiso   1.00
+X793   C     0.75530   0.24406   0.74834   0.00000  Uiso   1.00
+C794   C     0.76897   0.28021   0.77428   0.00000  Uiso   1.00
+H795   H     0.75841   0.32959   0.79477   0.00000  Uiso   1.00
+H796   H     0.66994   0.24100   0.70149   0.00000  Uiso   1.00
+H797   H     0.70780   0.20275   0.70181   0.00000  Uiso   1.00
+H798   H     0.79655   0.29164   0.79483   0.00000  Uiso   1.00
+C799   C     0.75070   0.44716   0.76893   0.00000  Uiso   1.00
+X800   C     0.71160   0.42484   0.74778   0.00000  Uiso   1.00
+C801   C     0.69542   0.44783   0.72695   0.00000  Uiso   1.00
+C802   C     0.71734   0.49152   0.72770   0.00000  Uiso   1.00
+X803   C     0.75649   0.51354   0.74844   0.00000  Uiso   1.00
+C804   C     0.77299   0.49082   0.76882   0.00000  Uiso   1.00
+H805   H     0.76401   0.43098   0.78629   0.00000  Uiso   1.00
+H806   H     0.66600   0.43220   0.70942   0.00000  Uiso   1.00
+H807   H     0.70394   0.50812   0.71134   0.00000  Uiso   1.00
+H808   H     0.80289   0.50685   0.78547   0.00000  Uiso   1.00
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_site_symmetry_2
+_ccdc_geom_bond_type
+X1     C2      1.407   .     A
+X1     C6      1.410   .     A
+X1     X450    1.496   1_655 S
+C2     X3      1.407   .     A
+C2     H7      1.084   .     S
+X3     C4      1.410   .     A
+X3     X470    1.496   .     S
+C4     X5      1.419   .     A
+C4     H8      1.082   .     S
+X5     C6      1.419   .     A
+X5     X460    1.433   1_665 A
+C6     H9      1.083   .     S
+X10    C11     1.420   .     A
+X10    C15     1.415   .     A
+X10    X480    1.435   1_665 A
+C11    X12     1.424   .     A
+C11    H16     1.080   .     S
+X12    C13     1.420   .     A
+X12    X490    1.442   1_565 A
+C13    X14     1.408   .     A
+C13    H17     1.081   .     S
+X14    C15     1.406   .     A
+X14    X500    1.499   .     S
+C15    H18     1.083   .     S
+X19    C20     1.410   .     A
+X19    C24     1.410   .     A
+X19    X750    1.503   .     S
+C20    X21     1.410   .     A
+C20    H25     1.081   .     S
+X21    C22     1.410   .     A
+X21    X760    1.503   .     S
+C22    X23     1.410   .     A
+C22    H26     1.081   .     S
+X23    C24     1.410   .     A
+X23    X770    1.503   .     S
+C24    H27     1.081   .     S
+X28    C29     1.413   .     A
+X28    C33     1.410   .     A
+X28    X780    1.504   .     S
+C29    X30     1.412   .     A
+C29    H34     1.081   .     S
+X30    C31     1.410   .     A
+X30    X800    1.504   .     S
+C31    X32     1.407   .     A
+C31    H35     1.082   .     S
+X32    C33     1.407   .     A
+X32    X790    1.495   .     S
+C33    H36     1.082   .     S
+X37    C38     1.418   .     A
+X37    C42     1.413   .     A
+X37    X510    1.438   1_556 A
+C38    X39     1.426   .     A
+C38    H43     1.075   .     S
+X39    C40     1.422   .     A
+X39    X330    1.445   1_556 A
+C40    X41     1.411   .     A
+C40    H44     1.080   .     S
+X41    C42     1.402   .     A
+X41    X650    1.499   .     S
+C42    H45     1.081   .     S
+X46    C47     1.409   .     A
+X46    C51     1.405   .     A
+X46    X660    1.496   .     S
+C47    X48     1.412   .     A
+C47    H52     1.083   .     S
+X48    C49     1.413   .     A
+X48    X340    1.499   .     S
+C49    X50     1.412   .     A
+C49    H53     1.083   .     S
+X50    C51     1.411   .     A
+X50    X530    1.502   1_545 S
+C51    H54     1.083   .     S
+X55    C56     1.417   .     A
+X55    C60     1.406   .     A
+X55    X670    1.507   .     S
+C56    X57     1.422   .     A
+C56    H61     1.079   .     S
+X57    C58     1.423   .     A
+X57    X350    1.444   1_556 A
+C58    X59     1.409   .     A
+C58    H62     1.078   .     S
+X59    C60     1.407   .     A
+X59    X540    1.504   1_546 S
+C60    H63     1.082   .     S
+X64    C65     1.410   .     A
+X64    C69     1.409   .     A
+X64    X550    1.504   .     S
+C65    X66     1.417   .     A
+C65    H70     1.081   .     S
+X66    C67     1.416   .     A
+X66    X360    1.511   .     S
+C67    X68     1.413   .     A
+C67    H71     1.082   .     S
+X68    C69     1.406   .     A
+X68    X640    1.498   .     S
+C69    H72     1.083   .     S
+X73    C74     1.405   .     A
+X73    C78     1.410   .     A
+X73    X690    1.499   .     S
+C74    X75     1.417   .     A
+C74    H79     1.081   .     S
+X75    C76     1.420   .     A
+X75    X580    1.439   1_455 A
+C76    X77     1.420   .     A
+C76    H80     1.079   .     S
+X77    C78     1.414   .     A
+X77    X400    1.515   .     S
+C78    H81     1.082   .     S
+X82    C83     1.408   .     A
+X82    C87     1.407   .     A
+X82    X630    1.497   .     S
+C83    X84     1.409   .     A
+C83    H88     1.084   .     S
+X84    C85     1.412   .     A
+X84    X410    1.500   1_554 S
+C85    X86     1.418   .     A
+C85    H89     1.082   .     S
+X86    C87     1.418   .     A
+X86    X590    1.432   1_454 A
+C87    H90     1.082   .     S
+X91    C92     1.408   .     A
+X91    C96     1.409   .     A
+X91    X700    1.505   .     S
+C92    X93     1.421   .     A
+C92    H97     1.079   .     S
+X93    C94     1.420   .     A
+X93    X520    1.437   1_655 A
+C94    X95     1.412   .     A
+C94    H98     1.081   .     S
+X95    C96     1.407   .     A
+X95    X370    1.500   .     S
+C96    H99     1.083   .     S
+X100   C101    1.412   .     A
+X100   C105    1.411   .     A
+X100   X600    1.502   .     S
+C101   X102    1.413   .     A
+C101   H106    1.083   .     S
+X102   C103    1.412   .     A
+X102   X380    1.499   .     S
+C103   X104    1.410   .     A
+C103   H107    1.083   .     S
+X104   C105    1.405   .     A
+X104   X710    1.496   .     S
+C105   H108    1.083   .     S
+X109   C110    1.413   .     A
+X109   C114    1.403   .     A
+X109   X720    1.498   .     S
+C110   X111    1.423   .     A
+C110   H115    1.080   .     S
+X111   C112    1.425   .     A
+X111   X390    1.443   1_556 A
+C112   X113    1.409   .     A
+C112   H116    1.078   .     S
+X113   C114    1.405   .     A
+X113   X570    1.504   1_656 S
+C114   H117    1.083   .     S
+X118   C119    1.411   .     A
+X118   C123    1.407   .     A
+X118   X740    1.499   .     S
+C119   X120    1.413   .     A
+C119   H124    1.083   .     S
+X120   C121    1.416   .     A
+X120   X420    1.511   .     S
+C121   X122    1.416   .     A
+C121   H125    1.081   .     S
+X122   C123    1.415   .     A
+X122   X610    1.433   1_565 A
+C123   H126    1.082   .     S
+X127   C128    1.405   .     A
+X127   C132    1.406   .     A
+X127   X680    1.497   .     S
+C128   X129    1.419   .     A
+C128   H133    1.081   .     S
+X129   C130    1.421   .     A
+X129   X560    1.437   1_564 A
+C130   X131    1.415   .     A
+C130   H134    1.081   .     S
+X131   C132    1.410   .     A
+X131   X430    1.502   1_554 S
+C132   H135    1.083   .     S
+X136   C137    1.421   .     A
+X136   C141    1.417   .     A
+X136   X620    1.438   1_554 A
+C137   X138    1.423   .     A
+C137   H142    1.080   .     S
+X138   C139    1.418   .     A
+X138   X440    1.436   1_554 A
+C139   X140    1.406   .     A
+C139   H143    1.082   .     S
+X140   C141    1.402   .     A
+X140   X730    1.497   .     S
+C141   H144    1.081   .     S
+Zn145  O149    1.833   .     S
+Zn145  O150    1.791   .     S
+Zn145  O154    1.822   .     S
+Zn145  O161    1.810   .     S
+Zn146  O149    1.868   .     S
+Zn146  O151    1.851   .     S
+Zn146  O153    1.849   .     S
+Zn146  O157    1.849   .     S
+Zn147  O149    1.832   .     S
+Zn147  O152    1.810   .     S
+Zn147  O155    1.786   .     S
+Zn147  O158    1.819   .     S
+Zn148  O149    1.833   .     S
+Zn148  O156    1.812   .     S
+Zn148  O159    1.788   .     S
+Zn148  O160    1.821   .     S
+O150   X162    1.272   .     A
+O151   X163    1.280   .     A
+O152   X164    1.273   .     A
+O153   X162    1.280   .     A
+O154   X164    1.274   .     A
+O155   X163    1.271   .     A
+O156   X165    1.273   .     A
+O157   X166    1.280   .     A
+O158   X165    1.274   .     A
+O159   X166    1.271   .     A
+O160   X167    1.274   .     A
+O161   X167    1.273   .     A
+X162   X333    1.502   .     S
+X163   X393    1.502   .     S
+X164   X383    1.497   .     S
+X165   X373    1.497   .     S
+X166   X353    1.502   .     S
+X167   X343    1.497   .     S
+Zn168  O172    1.833   .     S
+Zn168  O173    1.826   .     S
+Zn168  O177    1.794   .     S
+Zn168  O184    1.813   .     S
+Zn169  O172    1.831   .     S
+Zn169  O174    1.789   .     S
+Zn169  O176    1.807   .     S
+Zn169  O180    1.822   .     S
+Zn170  O172    1.866   .     S
+Zn170  O175    1.851   .     S
+Zn170  O178    1.849   .     S
+Zn170  O181    1.848   .     S
+Zn171  O172    1.833   .     S
+Zn171  O179    1.791   .     S
+Zn171  O182    1.813   .     S
+Zn171  O183    1.824   .     S
+O173   X185    1.276   .     A
+O174   X186    1.271   .     A
+O175   X187    1.280   .     A
+O176   X185    1.273   .     A
+O177   X187    1.272   .     A
+O178   X186    1.279   .     A
+O179   X188    1.272   .     A
+O180   X189    1.274   .     A
+O181   X188    1.280   .     A
+O182   X189    1.273   .     A
+O183   X190    1.275   .     A
+O184   X190    1.274   .     A
+X185   X413    1.497   .     S
+X186   X363    1.499   .     S
+X187   X403    1.502   .     S
+X188   X423    1.499   .     S
+X189   X443    1.495   .     S
+X190   X433    1.499   .     S
+Zn191  O195    1.834   .     S
+Zn191  O196    1.790   .     S
+Zn191  O200    1.823   .     S
+Zn191  O207    1.817   .     S
+Zn192  O195    1.843   .     S
+Zn192  O197    1.803   .     S
+Zn192  O199    1.834   .     S
+Zn192  O203    1.805   .     S
+Zn193  O195    1.844   .     S
+Zn193  O198    1.806   .     S
+Zn193  O201    1.807   .     S
+Zn193  O204    1.835   .     S
+Zn194  O195    1.833   .     S
+Zn194  O202    1.788   .     S
+Zn194  O205    1.824   .     S
+Zn194  O206    1.818   .     S
+O196   X208    1.270   .     A
+O197   X209    1.273   .     A
+O198   X210    1.273   .     A
+O199   X208    1.277   .     A
+O200   X210    1.275   .     A
+O201   X209    1.273   .     A
+O202   X211    1.271   .     A
+O203   X212    1.272   .     A
+O204   X211    1.276   .     A
+O205   X212    1.275   .     A
+O206   X213    1.275   .     A
+O207   X213    1.274   .     A
+X208   X513    1.497   .     S
+X209   X753    1.487   .     S
+X210   X633    1.496   .     S
+X211   X523    1.497   .     S
+X212   X643    1.496   .     S
+X213   X463    1.490   .     S
+Zn214  O218    1.833   .     S
+Zn214  O219    1.825   .     S
+Zn214  O223    1.792   .     S
+Zn214  O230    1.822   .     S
+Zn215  O218    1.842   .     S
+Zn215  O220    1.803   .     S
+Zn215  O222    1.805   .     S
+Zn215  O226    1.835   .     S
+Zn216  O218    1.843   .     S
+Zn216  O221    1.836   .     S
+Zn216  O224    1.809   .     S
+Zn216  O227    1.802   .     S
+Zn217  O218    1.834   .     S
+Zn217  O225    1.824   .     S
+Zn217  O228    1.791   .     S
+Zn217  O229    1.818   .     S
+O219   X231    1.276   .     A
+O220   X232    1.273   .     A
+O221   X233    1.276   .     A
+O222   X231    1.272   .     A
+O223   X233    1.271   .     A
+O224   X232    1.274   .     A
+O225   X234    1.276   .     A
+O226   X235    1.277   .     A
+O227   X234    1.272   .     A
+O228   X235    1.271   .     A
+O229   X236    1.275   .     A
+O230   X236    1.276   .     A
+X231   X653    1.496   .     S
+X232   X783    1.488   .     S
+X233   X563    1.498   .     S
+X234   X663    1.495   .     S
+X235   X553    1.497   .     S
+X236   X483    1.492   .     S
+Zn237  O241    1.832   .     S
+Zn237  O242    1.790   .     S
+Zn237  O246    1.825   .     S
+Zn237  O253    1.819   .     S
+Zn238  O241    1.841   .     S
+Zn238  O243    1.805   .     S
+Zn238  O245    1.832   .     S
+Zn238  O249    1.804   .     S
+Zn239  O241    1.841   .     S
+Zn239  O244    1.808   .     S
+Zn239  O247    1.804   .     S
+Zn239  O250    1.834   .     S
+Zn240  O241    1.832   .     S
+Zn240  O248    1.791   .     S
+Zn240  O251    1.823   .     S
+Zn240  O252    1.817   .     S
+O242   X254    1.271   .     A
+O243   X255    1.273   .     A
+O244   X256    1.273   .     A
+O245   X254    1.276   .     A
+O246   X256    1.276   .     A
+O247   X255    1.273   .     A
+O248   X257    1.271   .     A
+O249   X258    1.272   .     A
+O250   X257    1.277   .     A
+O251   X258    1.275   .     A
+O252   X259    1.275   .     A
+O253   X259    1.275   .     A
+X254   X533    1.495   .     S
+X255   X763    1.487   .     S
+X256   X693    1.497   .     S
+X257   X573    1.496   .     S
+X258   X683    1.495   .     S
+X259   X453    1.495   .     S
+Zn260  O264    1.832   .     S
+Zn260  O265    1.790   .     S
+Zn260  O269    1.822   .     S
+Zn260  O276    1.816   .     S
+Zn261  O264    1.842   .     S
+Zn261  O266    1.805   .     S
+Zn261  O268    1.833   .     S
+Zn261  O272    1.804   .     S
+Zn262  O264    1.842   .     S
+Zn262  O267    1.810   .     S
+Zn262  O270    1.805   .     S
+Zn262  O273    1.834   .     S
+Zn263  O264    1.834   .     S
+Zn263  O271    1.791   .     S
+Zn263  O274    1.823   .     S
+Zn263  O275    1.818   .     S
+O265   X277    1.271   .     A
+O266   X278    1.273   .     A
+O267   X279    1.273   .     A
+O268   X277    1.276   .     A
+O269   X279    1.275   .     A
+O270   X278    1.273   .     A
+O271   X280    1.271   .     A
+O272   X281    1.272   .     A
+O273   X280    1.277   .     A
+O274   X281    1.275   .     A
+O275   X282    1.275   .     A
+O276   X282    1.275   .     A
+X277   X603    1.495   .     S
+X278   X773    1.487   .     S
+X279   X743    1.497   .     S
+X280   X543    1.496   .     S
+X281   X733    1.495   .     S
+X282   X473    1.495   .     S
+Zn283  O287    1.816   .     S
+Zn283  O288    1.793   .     S
+Zn283  O292    1.781   .     S
+Zn283  O299    1.807   .     S
+Zn284  O287    1.843   .     S
+Zn284  O289    1.828   .     S
+Zn284  O291    1.833   .     S
+Zn284  O295    1.850   .     S
+Zn285  O287    1.842   .     S
+Zn285  O290    1.845   .     S
+Zn285  O293    1.823   .     S
+Zn285  O296    1.830   .     S
+Zn286  O287    1.816   .     S
+Zn286  O294    1.794   .     S
+Zn286  O297    1.781   .     S
+Zn286  O298    1.807   .     S
+O288   X300    1.270   .     A
+O289   X301    1.280   .     A
+O290   X302    1.279   .     A
+O291   X300    1.275   .     A
+O292   X302    1.270   .     A
+O293   X301    1.279   .     A
+O294   X303    1.270   .     A
+O295   X304    1.280   .     A
+O296   X303    1.275   .     A
+O297   X304    1.270   .     A
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+C764   H768    1.083   .     S
+C769   X770    1.410   .     A
+C769   C774    1.402   .     A
+C769   H775    1.082   .     S
+X770   C771    1.410   .     A
+C771   C772    1.402   .     A
+C771   H776    1.082   .     S
+C772   X773    1.405   .     A
+C772   H777    1.083   .     S
+X773   C774    1.405   .     A
+C774   H778    1.083   .     S
+C779   X780    1.411   .     A
+C779   C784    1.402   .     A
+C779   H785    1.082   .     S
+X780   C781    1.410   .     A
+C781   C782    1.402   .     A
+C781   H786    1.082   .     S
+C782   X783    1.406   .     A
+C782   H787    1.083   .     S
+X783   C784    1.405   .     A
+C784   H788    1.083   .     S
+C789   X790    1.407   .     A
+C789   C794    1.402   .     A
+C789   H795    1.083   .     S
+X790   C791    1.407   .     A
+C791   C792    1.402   .     A
+C791   H796    1.083   .     S
+C792   X793    1.407   .     A
+C792   H797    1.083   .     S
+X793   C794    1.407   .     A
+C794   H798    1.083   .     S
+C799   X800    1.411   .     A
+C799   C804    1.402   .     A
+C799   H805    1.082   .     S
+X800   C801    1.410   .     A
+C801   C802    1.403   .     A
+C801   H806    1.082   .     S
+C802   X803    1.406   .     A
+C802   H807    1.083   .     S
+X803   C804    1.405   .     A
+C804   H808    1.083   .     S

examples/mof/structures/general/MOF-5.cif

@@ -0,0 +1,130 @@
+data_EDUSIF_clean
+_audit_creation_date              2014-07-02
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    18.2660
+_cell_length_b                    18.2660
+_cell_length_c                    18.2660
+_cell_angle_alpha                 60.0000
+_cell_angle_beta                  60.0000
+_cell_angle_gamma                 60.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+Zn1    Zn    0.29338   0.29338   0.29338   0.01267  Uiso   1.00
+Zn2    Zn    0.29338   0.29338   0.11986   0.01267  Uiso   1.00
+Zn3    Zn    0.29338   0.11986   0.29338   0.01267  Uiso   1.00
+Zn4    Zn    0.11986   0.29338   0.29338   0.01267  Uiso   1.00
+Zn5    Zn    0.70662   0.70662   0.70662   0.01267  Uiso   1.00
+Zn6    Zn    0.70662   0.70662   0.88014   0.01267  Uiso   1.00
+Zn7    Zn    0.88014   0.70662   0.70662   0.01267  Uiso   1.00
+Zn8    Zn    0.70662   0.88014   0.70662   0.01267  Uiso   1.00
+H1     H     0.15460   0.45520   0.45520   0.01267  Uiso   1.00
+H2     H     0.45520   0.15460   0.93500   0.01267  Uiso   1.00
+H3     H     0.45520   0.93500   0.15460   0.01267  Uiso   1.00
+H4     H     0.93500   0.45520   0.45520   0.01267  Uiso   1.00
+H5     H     0.15460   0.45520   0.93500   0.01267  Uiso   1.00
+H6     H     0.45520   0.93500   0.45520   0.01267  Uiso   1.00
+H7     H     0.45520   0.15460   0.45520   0.01267  Uiso   1.00
+H8     H     0.93500   0.45520   0.15460   0.01267  Uiso   1.00
+H9     H     0.15460   0.93500   0.45520   0.01267  Uiso   1.00
+H10    H     0.45520   0.45520   0.15460   0.01267  Uiso   1.00
+H11    H     0.45520   0.45520   0.93500   0.01267  Uiso   1.00
+H12    H     0.93500   0.15460   0.45520   0.01267  Uiso   1.00
+H13    H     0.54480   0.84540   0.54480   0.01267  Uiso   1.00
+H14    H     0.84540   0.54480   0.06500   0.01267  Uiso   1.00
+H15    H     0.06500   0.54480   0.84540   0.01267  Uiso   1.00
+H16    H     0.54480   0.06500   0.54480   0.01267  Uiso   1.00
+H17    H     0.54480   0.84540   0.06500   0.01267  Uiso   1.00
+H18    H     0.06500   0.54480   0.54480   0.01267  Uiso   1.00
+H19    H     0.84540   0.54480   0.54480   0.01267  Uiso   1.00
+H20    H     0.54480   0.06500   0.84540   0.01267  Uiso   1.00
+H21    H     0.06500   0.84540   0.54480   0.01267  Uiso   1.00
+H22    H     0.54480   0.54480   0.84540   0.01267  Uiso   1.00
+H23    H     0.54480   0.54480   0.06500   0.01267  Uiso   1.00
+H24    H     0.84540   0.06500   0.54480   0.01267  Uiso   1.00
+C1     C     0.09270   0.47310   0.47310   0.01267  Uiso   1.00
+C2     C     0.47310   0.09270   0.96110   0.01267  Uiso   1.00
+C3     C     0.47310   0.96110   0.09270   0.01267  Uiso   1.00
+C4     C     0.96110   0.47310   0.47310   0.01267  Uiso   1.00
+C5     C     0.09270   0.47310   0.96110   0.01267  Uiso   1.00
+C6     C     0.47310   0.96110   0.47310   0.01267  Uiso   1.00
+C7     C     0.47310   0.09270   0.47310   0.01267  Uiso   1.00
+C8     C     0.96110   0.47310   0.09270   0.01267  Uiso   1.00
+C9     C     0.09270   0.96110   0.47310   0.01267  Uiso   1.00
+C10    C     0.47310   0.47310   0.09270   0.01267  Uiso   1.00
+C11    C     0.47310   0.47310   0.96110   0.01267  Uiso   1.00
+C12    C     0.96110   0.09270   0.47310   0.01267  Uiso   1.00
+C13    C     0.52690   0.90730   0.52690   0.01267  Uiso   1.00
+C14    C     0.90730   0.52690   0.03890   0.01267  Uiso   1.00
+C15    C     0.03890   0.52690   0.90730   0.01267  Uiso   1.00
+C16    C     0.52690   0.03890   0.52690   0.01267  Uiso   1.00
+C17    C     0.52690   0.90730   0.03890   0.01267  Uiso   1.00
+C18    C     0.03890   0.52690   0.52690   0.01267  Uiso   1.00
+C19    C     0.90730   0.52690   0.52690   0.01267  Uiso   1.00
+C20    C     0.52690   0.03890   0.90730   0.01267  Uiso   1.00
+C21    C     0.03890   0.90730   0.52690   0.01267  Uiso   1.00
+C22    C     0.52690   0.52690   0.90730   0.01267  Uiso   1.00
+C23    C     0.52690   0.52690   0.03890   0.01267  Uiso   1.00
+C24    C     0.90730   0.03890   0.52690   0.01267  Uiso   1.00
+C25    C     0.11130   0.38870   0.38870   0.01267  Uiso   1.00
+C26    C     0.05380   0.44620   0.44620   0.01267  Uiso   1.00
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+C29    C     0.11130   0.38870   0.11130   0.01267  Uiso   1.00
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+C48    C     0.55380   0.55380   0.94620   0.01267  Uiso   1.00
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+O2     O     0.75000   0.75000   0.75000   0.01267  Uiso   1.00
+O3     O     0.19777   0.36600   0.36600   0.01267  Uiso   1.00
+O4     O     0.36600   0.19777   0.07023   0.01267  Uiso   1.00
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+O7     O     0.19777   0.36600   0.07023   0.01267  Uiso   1.00
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+O14    O     0.07023   0.19777   0.36600   0.01267  Uiso   1.00
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+O26    O     0.80223   0.92977   0.63400   0.01267  Uiso   1.00

examples/mof/structures/general/UiO-66.cif

@@ -0,0 +1,138 @@
+data_RUBTAK02_clean_h\(2)
+_audit_creation_date              2015-05-11
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
+loop_
+_symmetry_equiv_pos_as_xyz
+  x,y,z
+_cell_length_a                    14.6675
+_cell_length_b                    14.6675
+_cell_length_c                    14.6675
+_cell_angle_alpha                 60.0000
+_cell_angle_beta                  60.0000
+_cell_angle_gamma                 60.0000
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+C1     C     0.91980   0.08020   0.44840   0.01267  Uiso   1.00
+O2     O     0.92340   0.07660   0.26860   0.01267  Uiso   1.00
+H3     H     0.85249   0.14751   0.40954   0.01267  Uiso   1.00
+C4     C     0.08020   0.91980   0.55160   0.01267  Uiso   1.00
+O5     O     0.07660   0.92340   0.73140   0.01267  Uiso   1.00
+H6     H     0.14751   0.85249   0.59046   0.01267  Uiso   1.00
+C7     C     0.44840   0.55160   0.91980   0.01267  Uiso   1.00
+O8     O     0.26860   0.73140   0.92340   0.01267  Uiso   1.00
+H9     H     0.40954   0.59046   0.85249   0.01267  Uiso   1.00
+C10    C     0.55160   0.44840   0.08020   0.01267  Uiso   1.00
+O11    O     0.73140   0.26860   0.07660   0.01267  Uiso   1.00
+H12    H     0.59046   0.40954   0.14751   0.01267  Uiso   1.00
+C13    C     0.44840   0.91980   0.08020   0.01267  Uiso   1.00
+O14    O     0.26860   0.92340   0.07660   0.01267  Uiso   1.00
+H15    H     0.40954   0.85249   0.14751   0.01267  Uiso   1.00
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+O38    O     0.07660   0.92340   0.26860   0.01267  Uiso   1.00
+H39    H     0.14751   0.85249   0.40954   0.01267  Uiso   1.00
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+O41    O     0.92340   0.07660   0.73140   0.01267  Uiso   1.00
+H42    H     0.85249   0.14751   0.59046   0.01267  Uiso   1.00
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+O44    O     0.73140   0.26860   0.92340   0.01267  Uiso   1.00
+H45    H     0.59046   0.40954   0.85249   0.01267  Uiso   1.00
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+O47    O     0.26860   0.73140   0.07660   0.01267  Uiso   1.00
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+H57    H     0.40954   0.85249   0.59046   0.01267  Uiso   1.00
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examples/mof/structures/general/ZIF-8.cif

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+data_OFERUN_clean
+_audit_creation_date              2014-07-02
+_audit_creation_method            'Materials Studio'
+_symmetry_space_group_name_H-M    'P1'
+_symmetry_Int_Tables_number       1
+_symmetry_cell_setting            triclinic
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+  x,y,z
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+_cell_length_c                    14.7138
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+_cell_angle_beta                  109.4710
+_cell_angle_gamma                 109.4710
+loop_
+_atom_site_label
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examples/mof/widom-insertion.ipynb

@@ -0,0 +1,701 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Prepare input structures\n",
+    "\n",
+    "We first start by preparing the input ASE database. In the subfolder `structures` there are 9 example MOF structures. `save_to_db` is an convenient function to conver CIF files into one db."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {
+    "tags": []
+   },
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "\u001b[32m2024-12-22 11:40:02.836\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36mmlip_arena.tasks.mof\u001b[0m:\u001b[36m<module>\u001b[0m:\u001b[36m6\u001b[0m - \u001b[1m\n",
+      "The module 'mlip_arena.tasks.mof' is adapted from the repository: https://github.com/hspark1212/DAC-SIM. \n",
+      "By using this module, you agree to the terms and conditions specified in the following license: \n",
+      "\n",
+      "https://github.com/hspark1212/DAC-SIM/blob/main/LICENSE\n",
+      "\n",
+      "Additionally, please ensure proper attribution by citing the reference: \n",
+      "\n",
+      "Lim, Y., Park, H., Walsh, A., & Kim, J. (2024). Accelerating CO₂ Direct Air Capture Screening for Metal-Organic Frameworks with a Transferable Machine Learning Force Field.\n",
+      "\n",
+      "A local copy of the LICENSE file can be found at: /pscratch/sd/c/cyrusyc/mlip-arena/mlip_arena/tasks/mof/LICENSE.\n",
+      "\u001b[0m\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "No module named 'deepmd'\n"
+     ]
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/ase/io/cif.py:408: UserWarning: crystal system 'triclinic' is not interpreted for space group Spacegroup(1, setting=1). This may result in wrong setting!\n",
+      "  warnings.warn(\n",
+      "\u001b[32m2024-12-22 11:40:22.686\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36mmlip_arena.tasks.mof.input\u001b[0m:\u001b[36msave_to_db\u001b[0m:\u001b[36m45\u001b[0m - \u001b[1mmofs.db uploaded to atomind/mlip-arena/mof\u001b[0m\n"
+     ]
+    },
+    {
+     "data": {
+      "text/plain": [
+       "PosixPath('mofs.db')"
+      ]
+     },
+     "execution_count": 1,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "from dotenv import load_dotenv\n",
+    "load_dotenv()\n",
+    "\n",
+    "import glob\n",
+    "from ase.io import read\n",
+    "from mlip_arena.tasks.mof.input import save_to_db\n",
+    "\n",
+    "files = glob.glob('structures/*.cif')\n",
+    "\n",
+    "atoms_list = []\n",
+    "\n",
+    "for file in files:\n",
+    "    atoms = read(file)\n",
+    "    atoms_list.append(atoms)\n",
+    "\n",
+    "save_to_db(\n",
+    "    atoms_list=atoms_list,\n",
+    "    db_path='mofs.db'\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "tags": []
+   },
+   "source": [
+    "## Demo: MOF benchmark workflow"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from ase.build import molecule\n",
+    "from mlip_arena.models import MLIPEnum\n",
+    "from mlip_arena.tasks.mof.input import get_atoms_from_db\n",
+    "from mlip_arena.tasks.mof.flow import widom_insertion\n",
+    "from prefect import flow\n",
+    "from tqdm.auto import tqdm\n",
+    "\n",
+    "@flow\n",
+    "def benchmark_one():\n",
+    "    results = []\n",
+    "    for model in MLIPEnum:\n",
+    "        if model.name != \"MACE-MP(M)\":\n",
+    "            continue # skip all models other than MACE-MP\n",
+    "        for atoms in tqdm(get_atoms_from_db('mofs.db')):\n",
+    "            result = widom_insertion(\n",
+    "                atoms, \n",
+    "                molecule('CO2'),\n",
+    "                calculator_name=model.name,\n",
+    "            )\n",
+    "            results.append(result)\n",
+    "            break # only test on first MOF\n",
+    "    return [r for r in results]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">15:46:06.786 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'amigurumi-beagle'</span> - Beginning flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'amigurumi-beagle'</span> for flow<span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\"> 'benchmark-one'</span>\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "15:46:06.786 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'amigurumi-beagle'\u001b[0m - Beginning flow run\u001b[35m 'amigurumi-beagle'\u001b[0m for flow\u001b[1;35m 'benchmark-one'\u001b[0m\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "2a1bc33089b44a308a44cd14979533f7",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "0it [00:00, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "6c5c9eda59644f528f76c5b2b18b272d",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "mof/mofs.db:   0%|          | 0.00/168k [00:00<?, ?B/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">15:46:07.619 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Task run 'Widom Insertion: C28H16O10V2 + CO2 - MACE-MP(M)' - Optimizing structure\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "15:46:07.619 | \u001b[36mINFO\u001b[0m    | Task run 'Widom Insertion: C28H16O10V2 + CO2 - MACE-MP(M)' - Optimizing structure\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Selected GPU cuda:0 with 40339.31 MB free memory from 1 GPUs\n",
+      "Using device: cuda:0\n",
+      "Selected GPU cuda:0 with 40339.31 MB free memory from 1 GPUs\n",
+      "Default dtype float32 does not match model dtype float64, converting models to float32.\n",
+      "Using calculator: <mlip_arena.models.externals.mace-mp.MACE_MP_Medium object at 0x7f8395425890>\n",
+      "Using filter: <ase.filters.FrechetCellFilter object at 0x7f839420ba50>\n",
+      "Using optimizer: <ase.optimize.fire2.FIRE2 object at 0x7f839662e4d0>\n",
+      "       Step     Time          Energy          fmax\n",
+      "FIRE2:    0 15:46:10     -398.611542        0.341164\n",
+      "FIRE2:    1 15:46:10     -398.627014        0.185914\n",
+      "FIRE2:    2 15:46:12     -398.632233        0.157950\n",
+      "FIRE2:    3 15:46:12     -398.636993        0.163124\n",
+      "FIRE2:    4 15:46:12     -398.633881        0.158292\n",
+      "FIRE2:    5 15:46:13     -398.642792        0.152467\n",
+      "FIRE2:    6 15:46:13     -398.643768        0.142569\n",
+      "FIRE2:    7 15:46:13     -398.637024        0.131079\n",
+      "FIRE2:    8 15:46:13     -398.648560        0.115860\n",
+      "FIRE2:    9 15:46:13     -398.648590        0.099157\n",
+      "FIRE2:   10 15:46:13     -398.654022        0.081072\n",
+      "FIRE2:   11 15:46:14     -398.651306        0.062052\n",
+      "FIRE2:   12 15:46:14     -398.661194        0.044053\n"
+     ]
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">15:46:14.836 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Task run 'OPT: C28H16O10V2 - MACE-MP(M)' - Finished in state <span style=\"color: #008000; text-decoration-color: #008000\">Completed</span>()\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "15:46:14.836 | \u001b[36mINFO\u001b[0m    | Task run 'OPT: C28H16O10V2 - MACE-MP(M)' - Finished in state \u001b[32mCompleted\u001b[0m()\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">15:46:14.840 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Task run 'Widom Insertion: C28H16O10V2 + CO2 - MACE-MP(M)' - Optimizing gas molecule\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "15:46:14.840 | \u001b[36mINFO\u001b[0m    | Task run 'Widom Insertion: C28H16O10V2 + CO2 - MACE-MP(M)' - Optimizing gas molecule\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Selected GPU cuda:0 with 40301.98 MB free memory from 1 GPUs\n",
+      "Using device: cuda:0\n",
+      "Selected GPU cuda:0 with 40301.98 MB free memory from 1 GPUs\n",
+      "Default dtype float32 does not match model dtype float64, converting models to float32.\n",
+      "Using calculator: <mlip_arena.models.externals.mace-mp.MACE_MP_Medium object at 0x7f83942934d0>\n",
+      "Using optimizer: <ase.optimize.fire2.FIRE2 object at 0x7f8394175990>\n",
+      "       Step     Time          Energy          fmax\n",
+      "FIRE2:    0 15:46:15      -22.777348        0.437851\n",
+      "FIRE2:    1 15:46:17      -22.778408        0.014392\n"
+     ]
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">15:46:17.127 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Task run 'OPT: CO2 - MACE-MP(M)' - Finished in state <span style=\"color: #008000; text-decoration-color: #008000\">Completed</span>()\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "15:46:17.127 | \u001b[36mINFO\u001b[0m    | Task run 'OPT: CO2 - MACE-MP(M)' - Finished in state \u001b[32mCompleted\u001b[0m()\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Number of accessible positions: 357364 out of total 498623\n",
+      "Selected GPU cuda:0 with 40280.80 MB free memory from 1 GPUs\n",
+      "Using device: cuda:0\n",
+      "Selected GPU cuda:0 with 40280.80 MB free memory from 1 GPUs\n",
+      "Default dtype float32 does not match model dtype float64, converting models to float32.\n",
+      "Using calculator: <mlip_arena.models.externals.mace-mp.MACE_MP_Medium object at 0x7f838c597e50>\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "986f472b9f3f41f08f9b0f4f63a3e115",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "Fold 1/3:   0%|          | 0/5000 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "fdc869472a884749984fbf9d79523b00",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "Fold 2/3:   0%|          | 0/5000 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "104602f6026249ff8cd0d0d302b84a46",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "Fold 3/3:   0%|          | 0/5000 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/pscratch/sd/c/cyrusyc/mlip-arena-dev/mlip_arena/tasks/mof/flow.py:291: RuntimeWarning: overflow encountered in exp\n",
+      "  boltzmann_factor = np.exp(\n",
+      "/pscratch/sd/c/cyrusyc/mlip-arena-dev/mlip_arena/tasks/mof/flow.py:311: RuntimeWarning: overflow encountered in exp\n",
+      "  boltzmann_factor = np.exp(\n",
+      "/pscratch/sd/c/cyrusyc/mlip-arena-dev/mlip_arena/tasks/mof/flow.py:326: RuntimeWarning: invalid value encountered in scalar divide\n",
+      "  u = (interaction_energies * boltzmann_factor).sum() / boltzmann_factor.sum()\n"
+     ]
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">15:52:13.884 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Task run 'Widom Insertion: C28H16O10V2 + CO2 - MACE-MP(M)' - Finished in state <span style=\"color: #008000; text-decoration-color: #008000\">Completed</span>()\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "15:52:13.884 | \u001b[36mINFO\u001b[0m    | Task run 'Widom Insertion: C28H16O10V2 + CO2 - MACE-MP(M)' - Finished in state \u001b[32mCompleted\u001b[0m()\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">15:52:14.235 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'amigurumi-beagle'</span> - Finished in state <span style=\"color: #008000; text-decoration-color: #008000\">Completed</span>()\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "15:52:14.235 | \u001b[36mINFO\u001b[0m    | Flow run\u001b[35m 'amigurumi-beagle'\u001b[0m - Finished in state \u001b[32mCompleted\u001b[0m()\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/plain": [
+       "[2.3816888372250245e-06, 2.5323794093995965e-06, inf]"
+      ]
+     },
+     "execution_count": 5,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "result = benchmark_one()\n",
+    "result[0]['henry_coefficient']"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Run workflow"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "tags": []
+   },
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">11:40:36.644 | <span style=\"color: #d7d700; text-decoration-color: #d7d700\">WARNING</span> | MDAnalysis.coordinates.AMBER - netCDF4 is not available. Writing AMBER ncdf files will be slow.\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "11:40:36.644 | \u001b[38;5;184mWARNING\u001b[0m | MDAnalysis.coordinates.AMBER - netCDF4 is not available. Writing AMBER ncdf files will be slow.\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">11:40:44.431 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | distributed.http.proxy - To route to workers diagnostics web server please install jupyter-server-proxy: python -m pip install jupyter-server-proxy\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "11:40:44.431 | \u001b[36mINFO\u001b[0m    | distributed.http.proxy - To route to workers diagnostics web server please install jupyter-server-proxy: python -m pip install jupyter-server-proxy\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">11:40:44.445 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | distributed.scheduler - State start\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "11:40:44.445 | \u001b[36mINFO\u001b[0m    | distributed.scheduler - State start\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">11:40:44.503 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | distributed.scheduler -   Scheduler at:  tcp://128.55.64.42:36351\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "11:40:44.503 | \u001b[36mINFO\u001b[0m    | distributed.scheduler -   Scheduler at:  tcp://128.55.64.42:36351\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">11:40:44.505 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | distributed.scheduler -   dashboard at:  <span style=\"color: #0000ff; text-decoration-color: #0000ff\">http://128.55.64.42:8787/status</span>\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "11:40:44.505 | \u001b[36mINFO\u001b[0m    | distributed.scheduler -   dashboard at:  \u001b[94mhttp://128.55.64.42:8787/status\u001b[0m\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">11:40:44.506 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | distributed.scheduler - Registering Worker plugin shuffle\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "11:40:44.506 | \u001b[36mINFO\u001b[0m    | distributed.scheduler - Registering Worker plugin shuffle\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "#!/bin/bash\n",
+      "\n",
+      "#SBATCH -A matgen\n",
+      "#SBATCH --mem=0\n",
+      "#SBATCH -t 00:30:00\n",
+      "#SBATCH -J mof\n",
+      "#SBATCH -q regular\n",
+      "#SBATCH -N 1\n",
+      "#SBATCH -C gpu\n",
+      "#SBATCH -G 4\n",
+      "source ~/.bashrc\n",
+      "module load python\n",
+      "source activate /pscratch/sd/c/cyrusyc/.conda/mlip-arena\n",
+      "/pscratch/sd/c/cyrusyc/.conda/mlip-arena/bin/python -m distributed.cli.dask_worker tcp://128.55.64.42:36351 --name dummy-name --nthreads 1 --memory-limit 59.60GiB --nanny --death-timeout 60\n",
+      "\n"
+     ]
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">11:40:44.514 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | distributed.deploy.adaptive - Adaptive scaling started: minimum=10 maximum=20\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "11:40:44.514 | \u001b[36mINFO\u001b[0m    | distributed.deploy.adaptive - Adaptive scaling started: minimum=10 maximum=20\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">11:40:44.522 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | distributed.scheduler - Receive client connection: Client-a27a9a6e-c09c-11ef-8318-c77ccf4f19b4\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "11:40:44.522 | \u001b[36mINFO\u001b[0m    | distributed.scheduler - Receive client connection: Client-a27a9a6e-c09c-11ef-8318-c77ccf4f19b4\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">11:40:44.523 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | distributed.core - Starting established connection to tcp://128.55.64.42:48148\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "11:40:44.523 | \u001b[36mINFO\u001b[0m    | distributed.core - Starting established connection to tcp://128.55.64.42:48148\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">11:40:45.046 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | prefect.engine - Created flow run<span style=\"color: #800080; text-decoration-color: #800080\"> 'enormous-hog'</span> for flow<span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\"> 'run'</span>\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "11:40:45.046 | \u001b[36mINFO\u001b[0m    | prefect.engine - Created flow run\u001b[35m 'enormous-hog'\u001b[0m for flow\u001b[1;35m 'run'\u001b[0m\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">11:40:45.048 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | prefect.engine - View at <span style=\"color: #0000ff; text-decoration-color: #0000ff\">https://app.prefect.cloud/account/f7d40474-9362-4bfa-8950-ee6a43ec00f3/workspace/d4bb0913-5f5e-49f7-bfc5-06509088baeb/runs/flow-run/c0c7a3f2-d8d0-4f17-9789-4e070f17bf3b</span>\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "11:40:45.048 | \u001b[36mINFO\u001b[0m    | prefect.engine - View at \u001b[94mhttps://app.prefect.cloud/account/f7d40474-9362-4bfa-8950-ee6a43ec00f3/workspace/d4bb0913-5f5e-49f7-bfc5-06509088baeb/runs/flow-run/c0c7a3f2-d8d0-4f17-9789-4e070f17bf3b\u001b[0m\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">11:40:45.366 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | prefect.task_runner.dask - Connecting to existing Dask cluster SLURMCluster(00ac1d39, 'tcp://128.55.64.42:36351', workers=0, threads=0, memory=0 B)\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "11:40:45.366 | \u001b[36mINFO\u001b[0m    | prefect.task_runner.dask - Connecting to existing Dask cluster SLURMCluster(00ac1d39, 'tcp://128.55.64.42:36351', workers=0, threads=0, memory=0 B)\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">11:40:45.395 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | distributed.scheduler - Receive client connection: PrefectDaskClient-a2fe06b3-c09c-11ef-8318-c77ccf4f19b4\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "11:40:45.395 | \u001b[36mINFO\u001b[0m    | distributed.scheduler - Receive client connection: PrefectDaskClient-a2fe06b3-c09c-11ef-8318-c77ccf4f19b4\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">11:40:45.401 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | distributed.core - Starting established connection to tcp://128.55.64.42:48168\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "11:40:45.401 | \u001b[36mINFO\u001b[0m    | distributed.core - Starting established connection to tcp://128.55.64.42:48168\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "c88bb75bf9b84285bfd6d524e7d73650",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "0it [00:00, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">11:40:45.501 | <span style=\"color: #008080; text-decoration-color: #008080\">INFO</span>    | Task run 'get_atoms_from_db-6be' - Created task run 'get_atoms_from_db-6be' for task 'get_atoms_from_db'\n",
+       "</pre>\n"
+      ],
+      "text/plain": [
+       "11:40:45.501 | \u001b[36mINFO\u001b[0m    | Task run 'get_atoms_from_db-6be' - Created task run 'get_atoms_from_db-6be' for task 'get_atoms_from_db'\n"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "from dask.distributed import Client\n",
+    "from dask_jobqueue import SLURMCluster\n",
+    "from prefect_dask import DaskTaskRunner\n",
+    "from mlip_arena.tasks.mof.flow import run as MOF\n",
+    "\n",
+    "# Orchestrate your awesome dask workflow runner\n",
+    "\n",
+    "nodes_per_alloc = 1\n",
+    "gpus_per_alloc = 4\n",
+    "ntasks = 1\n",
+    "\n",
+    "cluster_kwargs = dict(\n",
+    "    cores=1,\n",
+    "    memory=\"64 GB\",\n",
+    "    shebang=\"#!/bin/bash\",\n",
+    "    account=\"matgen\",\n",
+    "    walltime=\"00:30:00\",\n",
+    "    job_mem=\"0\",\n",
+    "    job_script_prologue=[\n",
+    "        \"source ~/.bashrc\",\n",
+    "        \"module load python\",\n",
+    "        \"source activate /pscratch/sd/c/cyrusyc/.conda/mlip-arena\",\n",
+    "    ],\n",
+    "    job_directives_skip=[\"-n\", \"--cpus-per-task\", \"-J\"],\n",
+    "    job_extra_directives=[\n",
+    "        \"-J mof\",\n",
+    "        \"-q regular\",\n",
+    "        f\"-N {nodes_per_alloc}\",\n",
+    "        \"-C gpu\",\n",
+    "        f\"-G {gpus_per_alloc}\",\n",
+    "    ],\n",
+    ")\n",
+    "\n",
+    "cluster = SLURMCluster(**cluster_kwargs)\n",
+    "print(cluster.job_script())\n",
+    "cluster.adapt(minimum_jobs=10, maximum_jobs=20)\n",
+    "client = Client(cluster)\n",
+    "\n",
+    "# Run the workflow on HPC cluster in parallel\n",
+    "\n",
+    "results = MOF.with_options(\n",
+    "    task_runner=DaskTaskRunner(address=client.scheduler.address),\n",
+    "    # log_prints=True,\n",
+    ")()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "mlip-arena",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.11.8"
+  },
+  "widgets": {
+   "application/vnd.jupyter.widget-state+json": {
+    "state": {},
+    "version_major": 2,
+    "version_minor": 0
+   }
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 4
+}

mlip_arena/models/__init__.py

@@ -3,6 +3,9 @@ from __future__ import annotations
 import importlib
 from enum import Enum
 from pathlib import Path
+from typing import Dict, Optional, Type, TypeVar, Union
+
+T = TypeVar("T", bound="MLIP")
 
 import torch
 import yaml
@@ -11,6 +14,7 @@ from torch import nn
 
 from ase import Atoms
 from ase.calculators.calculator import Calculator, all_changes
+from mlip_arena.data.collate import collate_fn
 
 try:
     from prefect.logging import get_run_logger
@@ -49,6 +53,35 @@ class MLIP(
         # self.model = torch.compile(model)
         self.model = model
 
+    def _save_pretrained(self, save_directory: Path) -> None:
+        return super()._save_pretrained(save_directory)
+
+    @classmethod
+    def from_pretrained(
+        cls: Type[T],
+        pretrained_model_name_or_path: Union[str, Path],
+        *,
+        force_download: bool = False,
+        resume_download: Optional[bool] = None,
+        proxies: Optional[Dict] = None,
+        token: Optional[Union[str, bool]] = None,
+        cache_dir: Optional[Union[str, Path]] = None,
+        local_files_only: bool = False,
+        revision: Optional[str] = None,
+        **model_kwargs,
+    ) -> T:
+        return super().from_pretrained(
+            pretrained_model_name_or_path,
+            force_download=force_download,
+            resume_download=resume_download,
+            proxies=proxies,
+            token=token,
+            cache_dir=cache_dir,
+            local_files_only=local_files_only,
+            revision=revision,
+            **model_kwargs,
+        )
+
     def forward(self, x):
         return self.model(x)
 
@@ -101,7 +134,6 @@ class MLIPCalculator(MLIP, Calculator):
     ):
         """Calculate energies and forces for the given Atoms object"""
         super().calculate(atoms, properties, system_changes)
-        from mlip_arena.data.collate import collate_fn
 
         # TODO: move collate_fn to here in MLIPCalculator
         data = collate_fn([atoms], cutoff=self.cutoff).to(self.device)

mlip_arena/models/registry.yaml

@@ -363,42 +363,4 @@ ORB:
   prediction: EFS
   nvt: true
   npt: true
-  license: Apache-2.0
-
-# ORBv2(MPTrj):
-#   module: externals
-#   class: ORBv2
-#   family: orb
-#   package: 
-#   checkpoint: orb-mptraj-only-v2-20241014.ckpt
-#   username: 
-#   last-update: 2024-10-29T00:00:00
-#   datetime: 2024-10-29T00:00:00 # TODO: Fake datetime
-#   datasets:
-#     - MPTrj
-#   github: https://github.com/orbital-materials/orb-models
-#   doi: 
-#   date: 2024-10-15
-#   prediction: EFS
-#   nvt: true
-#   npt: true
-#   license: Apache-2.0
-
-# eqV2(MPTrj-S):
-#   module: externals
-#   class: eqV2
-#   family: fairchem
-#   package: fairchem-core==1.2.0
-#   checkpoint: eqV2_31M_mp.pt
-#   username: fairchem # HF handle
-#   last-update: 2024-10-29T00:00:00
-#   datetime: 2024-10-29T00:00:00
-#   datasets:
-#     - MPTrj
-#   prediction: EFS
-#   nvt: true
-#   npt: true
-#   date: 2024-10-18
-#   github: https://github.com/FAIR-Chem/fairchem
-#   doi: https://arxiv.org/abs/2410.12771
-#   license: Modified Apache-2.0 (Meta)
+  license: Apache-2.0

mlip_arena/models/utils.py

@@ -12,12 +12,12 @@ except (ImportError, RuntimeError):
 
 def get_freer_device() -> torch.device:
     """Get the GPU with the most free memory, or use MPS if available.
-    s
-        Returns:
-            torch.device: The selected GPU device or MPS.
 
-        Raises:
-            ValueError: If no GPU or MPS is available.
+    Returns:
+        torch.device: The selected GPU device or MPS.
+
+    Raises:
+        ValueError: If no GPU or MPS is available.
     """
     device_count = torch.cuda.device_count()
     if device_count > 0:

mlip_arena/tasks/README.md

@@ -1,3 +1,21 @@
+
+
+## Task
+
+In the language of Prefect workflow manager, we define a task as *one operation on one input structure* that generates result for **one sample**. For example, [Structure optimization (OPT)](optimize.py) initiates one structure optimization on one structure and return the relaxed structure. 
+
+It is possible to chain multiple subtasks into a single, complex task. For example, [Equation of states (EOS)](eos.py) first performs one full relaxed [OPT](optimize.py) task and parallelizes/serializes multiple constrained [OPT](optimize.py) tasks in one call, and returns the equation of state and bulk modulus of the structure.
+
+There are some general tasks that can be reused:
+- [Structure optimization (OPT)](optimize.py)
+- [Molecular dynamics (MD)](md.py)
+- [Equation of states (EOS)](eos.py)
+
+## Flow
+
+Flow is meant to be used to parallize multiple tasks and be orchestrated for production at scale on high-throughput cluster.
+
+
 <!-- ## Note on task registration
 
 1. Use `ast` to parse task classes from the uploaded script.

mlip_arena/tasks/eos_alloy/__init__.py

@@ -0,0 +1,12 @@
+from pathlib import Path
+
+from loguru import logger
+
+license_path = Path(__file__).parent / "LICENSE"
+
+logger.info(f"""
+This module {__name__} is kindly shared by @jan-janssen <https://github.com/jan-janssen>. If you use this module, you agree to cite the reference
+    
+- Alvi, S. M. A. A., Janssen, J., Khatamsaz, D., Perez, D., Allaire, D., & Arroyave, R. (2024). Hierarchical Gaussian Process-Based Bayesian Optimization for Materials Discovery in High Entropy Alloy Spaces. *arXiv preprint arXiv:2410.04314*.
+- Gehringer, D., Friák, M., & Holec, D. (2023). Models of configurationally-complex alloys made simple. *Computer Physics Communications, 286*, 108664.
+""")

mlip_arena/tasks/md.py

@@ -187,9 +187,9 @@ def _generate_task_run_name():
     parameters = task_run.parameters
 
     atoms = parameters["atoms"]
-    calculator_name = parameters["calculator"]
+    calculator = parameters["calculator"]
 
-    return f"{task_name}: {atoms.get_chemical_formula()} - {calculator_name}"
+    return f"{task_name}: {atoms.get_chemical_formula()} - {calculator}"
 
 
 @task(

mlip_arena/tasks/mof/LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2024 Hyunsoo Park
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

mlip_arena/tasks/mof/__init__.py

@@ -0,0 +1,17 @@
+from pathlib import Path
+from loguru import logger
+
+license_path = Path(__file__).parent / "LICENSE"
+
+logger.info(f"""
+The module '{__name__}' is adapted from the repository: https://github.com/hspark1212/DAC-SIM. 
+By using this module, you agree to the terms and conditions specified in the following license: 
+
+https://github.com/hspark1212/DAC-SIM/blob/main/LICENSE
+
+Additionally, please ensure proper attribution by citing the reference: 
+
+Lim, Y., Park, H., Walsh, A., & Kim, J. (2024). Accelerating CO₂ Direct Air Capture Screening for Metal-Organic Frameworks with a Transferable Machine Learning Force Field.
+
+A local copy of the LICENSE file can be found at: {license_path}.
+""")

mlip_arena/tasks/mof/flow.py

@@ -0,0 +1,360 @@
+"""
+Widom insertion workflow to calculate Henry coefficient and heat of adsorption for a given MOF structure and gas molecule.
+
+
+This script is heavily adapted from the `DAC-SIM <https://github.com/hspark1212/DAC-SIM>`_ package. Please cite the original work if you use this script.
+
+References
+~~~~~~~~~~~
+- Lim, Y., Park, H., Walsh, A., & Kim, J. (2024). Accelerating CO₂ Direct Air Capture Screening for Metal-Organic Frameworks with a Transferable Machine Learning Force Field.
+"""
+
+from collections import defaultdict
+from pathlib import Path
+from typing import IO, Any
+
+import numpy as np
+from prefect import flow, task
+from prefect.cache_policies import INPUTS, TASK_SOURCE
+from prefect.futures import wait
+from prefect.logging import get_run_logger
+from prefect.runtime import task_run
+from prefect.states import State
+from tqdm.auto import tqdm
+
+from ase import Atoms, units
+from ase.atoms import Atoms
+from ase.build import molecule
+from ase.filters import Filter
+from ase.io.trajectory import Trajectory, TrajectoryWriter
+from ase.optimize.optimize import Optimizer
+from ase.calculators.calculator import BaseCalculator
+from mlip_arena.models import MLIPEnum
+from mlip_arena.tasks.optimize import run as OPT
+from mlip_arena.tasks.utils import get_calculator, logger
+
+from .grid import get_accessible_positions
+from .input import get_atoms_from_db
+
+
+def add_molecule(gas: Atoms, rotate: bool = True, translate: tuple = None) -> Atoms:
+    """
+    Add a molecule to the simulation cell
+
+    Parameters
+    ----------
+    gas : Atoms
+        The gas molecule to add
+    rotate : bool, optional
+        If True, rotate the molecule randomly, by default True
+    translate : tuple, optional
+        The translation of the molecule, by default None
+
+    Returns
+    -------
+    Atoms
+        The gas molecule added to the simulation cell
+
+    Raises
+    ------
+    ValueError
+        If the translate is not a 3-tuple, raise an error
+
+    Examples
+    --------
+    >>> from ml_mc.utils import molecule, add_gas
+    >>> gas = molecule('H2O')
+    >>> gas = add_gas(gas, rotate=True, translate=(0, 0, 0))
+    """
+    gas = gas.copy()
+    if rotate:
+        angle = np.random.rand() * 360
+        axis = np.random.rand(3)
+        gas.rotate(v=axis, a=angle)
+    if translate is not None:
+        if len(translate) != 3:
+            raise ValueError("translate must be a 3-tuple")
+        gas.translate(translate)
+    return gas
+
+
+def get_atomic_density(atoms: Atoms) -> float:
+    """
+    Calculate atomic density of the atoms.
+
+    Parameters
+    ----------
+    atoms : Atoms
+        The Atoms object to operate on.
+
+    Returns
+    -------
+    float
+        Atomic density of the atoms in kg/m³.
+    """
+    volume = atoms.get_volume() * 1e-30  # Convert ų to m³
+    total_mass = sum(atoms.get_masses()) * units._amu  # Convert amu to kg
+    return total_mass / volume
+
+
+def _generate_task_run_name():
+    task_name = task_run.task_name
+    parameters = task_run.parameters
+
+    structure = parameters["structure"]
+    gas = parameters["gas"]
+    calculator = parameters["calculator"]
+
+    return f"{task_name}: {structure.get_chemical_formula()} + {gas.get_chemical_formula()} - {calculator}"
+
+
+@task(
+    name="Widom Insertion",
+    task_run_name=_generate_task_run_name,
+    cache_policy=TASK_SOURCE + INPUTS,
+)
+def widom_insertion(
+    # init
+    structure: Atoms,
+    gas: Atoms,
+    calculator: BaseCalculator,
+    optimizer: Optimizer | str = "FIRE",
+    optimizer_kwargs: dict | None = None,
+    filter: Filter | str | None = "FrechetCell",
+    filter_kwargs: dict | None = None,
+    criterion: dict | None = dict(fmax=0.05, steps=50),
+    temperature: float = 300,
+    init_structure_optimize_loops: int = 10,
+    init_gas_optimize: bool = True,
+    traj_file: str | Path | None = None,
+    # run
+    num_insertions: int = 5000,
+    grid_spacing: float = 0.15,
+    cutoff_distance: float = 1.50,
+    min_interplanar_distance: float = 6.0,
+    fold: int = 3,
+    random_seed: int | None = None,
+) -> dict[str, Any] | State:
+    """
+    Run the Widom insertion algorithm to calculate the Henry coefficient and heat of adsorption.
+
+    Parameters
+    ----------
+    num_insertions : int, default=5000
+        Number of random insertions of the gas molecule during simulation.
+    grid_spacing : float, default=0.15
+        Spacing of the grid for possible gas insertion points, in angstroms.
+    cutoff_distance : float, default=1.50
+        When the distance between framework atoms and the gas molecule is less than this value, the insertion is rejected. In angstroms.
+    min_interplanar_distance : float, default=6.0
+        When the interplanar distance of the framework is less than this value, a supercell is constructed. In angstroms.
+    fold : int, default=3
+        Number of repetitions of Widom insertion to improve statistics.
+    random_seed : int, optional
+        Seed for the random number generator for reproducibility.
+
+    Returns
+    -------
+    Dict[str, Any]
+        Dictionary containing the calculated Henry coefficient (mol/kg Pa), averaged interaction energy (eV), and heat of adsorption (kJ/mol) over the number of folds.
+    """
+
+    structure = structure.copy()
+    gas = gas.copy()
+
+    # Optimize structure and gas molecule
+    while init_structure_optimize_loops > 0:
+        logger.info("Optimizing cell")
+        state = OPT(
+            atoms=structure,
+            calculator=calculator,
+            optimizer=optimizer,
+            optimizer_kwargs=optimizer_kwargs,
+            filter=filter,
+            filter_kwargs=filter_kwargs,
+            criterion=criterion,
+            return_state=True,
+        )
+
+        if state.is_failed():
+            return state
+
+        result = state.result(raise_on_failure=False)
+        structure = result["atoms"]
+        if result["converged"]:
+            break
+
+        logger.info("Optimizing atoms with fixed cell")
+        state = OPT(
+            atoms=structure,
+            calculator=calculator,
+            optimizer=optimizer,
+            optimizer_kwargs=optimizer_kwargs,
+            filter=None,
+            filter_kwargs=None,
+            criterion=criterion,
+            return_state=True,
+        )
+
+        if state.is_failed():
+            return state
+        
+        result = state.result(raise_on_failure=False)
+        structure = result["atoms"]
+        if result["converged"]:
+            break
+
+        init_structure_optimize_loops -= 1
+
+    if init_gas_optimize:
+        logger.info("Optimizing gas molecule")
+        state = OPT(
+            atoms=gas,
+            calculator=calculator,
+            optimizer=optimizer,
+            optimizer_kwargs=optimizer_kwargs,
+            filter=None,
+            criterion=criterion,
+            return_state=True,
+        )
+
+        if state.is_failed():
+            return state
+
+        gas = state.result(raise_on_failure=False)["atoms"]
+
+    # Calculate accessible positions
+    ret = get_accessible_positions(
+        structure=structure,
+        grid_spacing=grid_spacing,
+        cutoff_distance=cutoff_distance,
+        min_interplanar_distance=min_interplanar_distance,
+    )
+    pos_grid = ret["pos_grid"]
+    idx_accessible_pos = ret["idx_accessible_pos"]
+    structure = ret["structure"]  # supercell structure if necessary
+
+    logger.info(
+        f"Number of accessible positions: {len(idx_accessible_pos)} out of total {len(pos_grid)}"
+    )
+
+    calc = calculator
+    # Calculate energies for structure and gas
+    energy_structure = calc.get_potential_energy(structure)
+    energy_gas = calc.get_potential_energy(gas)
+
+    # Set random seed if provided
+    if random_seed is not None:
+        np.random.seed(random_seed)
+        logger.info(f"Setting random seed: {random_seed}")
+
+    if traj_file is not None:
+        traj_file = Path(traj_file)
+        traj_file.parent.mkdir(parents=True, exist_ok=True)
+        # TODO: checkpoint and restart
+        traj = Trajectory(traj_file, "a")
+    else:
+        traj = None
+
+    # Run Widom insertion algorithm
+    
+    results = defaultdict(list)
+    for ifold in range(fold):
+
+        nsteps = 0
+
+        np.random.shuffle(idx_accessible_pos)
+        interaction_energies = np.zeros(num_insertions)
+
+        pbar = tqdm(total=num_insertions, desc=f"Fold {ifold + 1}/{fold}")
+        for rand_idx in idx_accessible_pos:
+            # assert rand_idx in idx_accessible_pos
+
+            if nsteps >= num_insertions:
+                break
+
+            # Add gas molecule to the accessible position
+            pos = pos_grid[rand_idx]
+            added_gas = add_molecule(gas, rotate=True, translate=pos)
+            structure_with_gas = structure + added_gas
+            structure_with_gas.wrap()  # wrap atoms to unit cell
+
+            # Calculate interaction energy
+            structure_with_gas.calc = calc
+            total_energy = structure_with_gas.get_potential_energy()  # [eV]
+            interaction_energy = total_energy - energy_structure - energy_gas  # [eV]
+
+            boltzmann_factor = np.exp(
+                -interaction_energy / (temperature * units._k / units._e)
+            )
+
+            # Handle exponential overflow that can cause numerical instability
+
+            max_exp_arg = 700  # np.exp(700) is close to the max float64
+            if boltzmann_factor > np.exp(max_exp_arg):
+                logger.warning(
+                    f"Exponential overflow detected. Rejecting this step and retrying."
+                )
+                continue
+
+            interaction_energies[nsteps] = interaction_energy
+            nsteps += 1
+            pbar.update(1)
+
+            # Write trajectory
+            if isinstance(traj, TrajectoryWriter):
+                traj.write(structure_with_gas)
+
+        pbar.close()
+
+        assert nsteps == num_insertions, "Cannot reach the number of insertions due to too many invalid steps."
+
+        # Calculate ensemble averages properties
+        # units._e [J/eV], units._k [J/K], units._k / units._e # [eV/K]
+        boltzmann_factors = np.exp(
+            -interaction_energies / (temperature * units._k / units._e)
+        )
+
+        # KH = <exp(-E/RT)> / (R * T)
+        atomic_density = get_atomic_density(structure)  # [kg / m^3]
+        kh = (
+            boltzmann_factors.sum()
+            / num_insertions
+            / (units._k * units._Nav)  # R = [J / mol K] = [Pa m^3 / mol K]
+            / temperature  # T = [K] -> [mol/ m^3 Pa]
+            / atomic_density  #  = [kg / m^3] -> [mol / kg Pa]
+        )  # [mol/kg Pa]
+
+        # U = < E * exp(-E/RT) > / <exp(-E/RT)> # [eV]
+        u = (interaction_energies * boltzmann_factors).sum() / boltzmann_factors.sum()
+
+        # Qst = U - RT # [kJ/mol]
+        qst = (u * units._e - units._k * temperature) * units._Nav * 1e-3
+
+        results["henry_coefficient"].append(kh)
+        results["averaged_interaction_energy"].append(u)
+        results["heat_of_adsorption"].append(qst)
+        
+    return results
+
+
+@flow
+def run(
+    db_path: Path | str = "mofs.db",
+):
+    states = []
+    for model in MLIPEnum:
+        for atoms in tqdm(get_atoms_from_db(db_path)):
+            state = widom_insertion.submit(
+                atoms,
+                molecule("CO2"),
+                calculator=get_calculator(
+                    model,
+                    dispersion=True,
+                ),
+                return_state=True,
+            )
+            states.append(state)
+
+    wait(states)
+    return [s.result(raise_on_failture=False) for s in states if s.is_completed()]

mlip_arena/tasks/mof/grid.py

@@ -0,0 +1,60 @@
+"""
+Grid search for accessible positions
+
+
+This script is heavily adapted from the `DAC-SIM <https://github.com/hspark1212/DAC-SIM>`_ package. Please cite the original work if you use this script.
+
+References
+~~~~~~~~~~~
+- Lim, Y., Park, H., Walsh, A., & Kim, J. (2024). Accelerating CO₂ Direct Air Capture Screening for Metal-Organic Frameworks with a Transferable Machine Learning Force Field.
+"""
+
+import MDAnalysis as mda
+import numpy as np
+
+from ase import Atoms
+
+
+def get_accessible_positions(
+    structure: Atoms,
+    grid_spacing: float = 0.5,
+    cutoff_distance: float = 10.0,
+    min_interplanar_distance: float = 2.0,
+) -> dict:
+    # get the supercell structure
+    cell_volume = structure.get_volume()
+    cell_vectors = np.array(structure.cell)
+    dist_a = cell_volume / np.linalg.norm(np.cross(cell_vectors[1], cell_vectors[2]))
+    dist_b = cell_volume / np.linalg.norm(np.cross(cell_vectors[2], cell_vectors[0]))
+    dist_c = cell_volume / np.linalg.norm(np.cross(cell_vectors[0], cell_vectors[1]))
+    plane_distances = np.array([dist_a, dist_b, dist_c])
+    supercell = np.ceil(min_interplanar_distance / plane_distances).astype(int)
+    if np.any(supercell > 1):
+        print(
+            f"Making supercell: {supercell} to prevent interplanar distance < {min_interplanar_distance}"
+        )
+    structure = structure.repeat(supercell)
+    # get position for grid
+    grid_size = np.ceil(np.array(structure.cell.cellpar()[:3]) / grid_spacing).astype(
+        int
+    )
+    indices = np.indices(grid_size).reshape(3, -1).T  # (G, 3)
+    pos_grid = indices.dot(cell_vectors / grid_size)  # (G, 3)
+    # get positions for atoms
+    pos_atoms = structure.get_positions()  # (N, 3)
+    # distance matrix
+    dist_matrix = mda.lib.distances.distance_array(
+        pos_grid, pos_atoms, box=structure.cell.cellpar()
+    )  # (G, N) # TODO: check if we could use other packages instead of mda
+
+    # calculate the accessible positions
+    min_dist = np.min(dist_matrix, axis=1)  # (G,)
+    idx_accessible_pos = np.where(min_dist > cutoff_distance)[0]
+
+    # result
+    return {
+        "pos_grid": pos_grid,
+        "idx_accessible_pos": idx_accessible_pos,
+        "accessible_pos": pos_grid[idx_accessible_pos],
+        "structure": structure,
+    }