Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 760
1.74k
|
|---|---|---|---|
mp_20 | mp-1215565 | Zn2GaCuTe4 | data_[Zn2Ga1Cu1Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.4979]
_cell_length_b [7.4979]
_cell_length_c [7.4979]
_cell_angle_alpha [131.6746]
_cell_angle_beta [131.6746]
_cell_angle_gamma [70.7434]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn2GaCuTe4]
_chemical_formula_sum '[Zn2 Ga1 Cu1 Te4]'
_cell_volume [230.3560]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Zn Zn0 1 0.7500 0.2500 0.5000 1
Zn Zn1 1 0.2500 0.7500 0.5000 1
Ga Ga2 1 0.5000 0.5000 0.0000 1
Cu Cu3 1 0.0000 0.0000 0.0000 1
Te Te4 1 0.3670 0.3670 0.4888 1
Te Te5 1 0.1219 0.6330 0.0000 1
Te Te6 1 0.8781 0.8781 0.5112 1
Te Te7 1 0.6330 0.1219 0.0000 1
] |
mp_20 | mp-861969 | LiTmTl2 | data_[Li1Tm1Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1645]
_cell_length_b [5.1645]
_cell_length_c [5.1645]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiTmTl2]
_chemical_formula_sum '[Li1 Tm1 Tl2]'
_cell_volume [97.4033]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Li Li0 1 0.5000 0.5000 0.5000 1
Tm Tm1 1 0.0000 0.0000 0.0000 1
Tl Tl2 1 0.7500 0.7500 0.7500 1
Tl Tl3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-753006 | MnOF | data_[Mn6O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.0752]
_cell_length_b [4.8125]
_cell_length_c [14.2624]
_cell_angle_alpha [86.0340]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn6 O6 F6]'
_cell_volume [210.5735]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Mn Mn0 1 0.0000 0.0930 0.8353 1
Mn Mn1 1 0.0000 0.9070 0.1647 1
Mn Mn2 1 0.0000 0.0000 0.5000 1
Mn Mn3 1 0.5000 0.5000 0.0000 1
Mn Mn4 1 0.5000 0.4549 0.3334 1
Mn Mn5 1 0.5000 0.5451 0.6666 1
O O6 1 0.5000 0.7518 0.1033 1
O O7 1 0.0000 0.7204 0.6006 1
O O8 1 0.0000 0.6368 0.2677 1
O O9 1 0.0000 0.2796 0.3994 1
O O10 1 0.0000 0.3632 0.7323 1
O O11 1 0.5000 0.2482 0.8967 1
F F12 1 0.5000 0.8007 0.4360 1
F F13 1 0.5000 0.8788 0.7753 1
F F14 1 0.0000 0.7419 0.9359 1
F F15 1 0.0000 0.2581 0.0641 1
F F16 1 0.5000 0.1212 0.2247 1
F F17 1 0.5000 0.1993 0.5640 1
] |
mp_20 | mp-20901 | NiSe2 | data_[Ni4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9359]
_cell_length_b [5.9359]
_cell_length_c [5.9359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NiSe2]
_chemical_formula_sum '[Ni4 Se8]'
_cell_volume [209.1477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ni Ni0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.5000 0.0000 0.5000 1
Ni Ni2 1 0.5000 0.5000 0.0000 1
Ni Ni3 1 0.0000 0.5000 0.5000 1
Se Se4 1 0.3769 0.3769 0.3769 1
Se Se5 1 0.1231 0.6231 0.8769 1
Se Se6 1 0.8769 0.1231 0.6231 1
Se Se7 1 0.6231 0.8769 0.1231 1
Se Se8 1 0.6231 0.6231 0.6231 1
Se Se9 1 0.8769 0.3769 0.1231 1
Se Se10 1 0.1231 0.8769 0.3769 1
Se Se11 1 0.3769 0.1231 0.8769 1
] |
mp_20 | mp-1543286 | MgCoF5 | data_[Mg2Co2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2505]
_cell_length_b [5.2505]
_cell_length_c [7.3703]
_cell_angle_alpha [69.3060]
_cell_angle_beta [69.3060]
_cell_angle_gamma [72.1481]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgCoF5]
_chemical_formula_sum '[Mg2 Co2 F10]'
_cell_volume [173.9380]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Mg Mg0 1 0.5293 0.4707 0.7500 1
Mg Mg1 1 0.4707 0.5293 0.2500 1
Co Co2 1 0.0000 0.0000 0.0000 1
Co Co3 1 0.0000 0.0000 0.5000 1
F F4 1 0.1294 0.8706 0.2500 1
F F5 1 0.8706 0.1294 0.7500 1
F F6 1 0.2169 0.2639 0.3743 1
F F7 1 0.7361 0.7831 0.1257 1
F F8 1 0.7054 0.3186 0.0489 1
F F9 1 0.6814 0.2946 0.4511 1
F F10 1 0.2946 0.6814 0.9511 1
F F11 1 0.3186 0.7054 0.5489 1
F F12 1 0.2639 0.2169 0.8743 1
F F13 1 0.7831 0.7361 0.6257 1
] |
mp_20 | mp-21412 | Ce3Tl | data_[Ce3Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8412]
_cell_length_b [4.8412]
_cell_length_c [4.8412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce3Tl]
_chemical_formula_sum '[Ce3 Tl1]'
_cell_volume [113.4625]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ce Ce0 1 0.0000 0.5000 0.5000 1
Ce Ce1 1 0.5000 0.5000 0.0000 1
Ce Ce2 1 0.5000 0.0000 0.5000 1
Tl Tl3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1094593 | LiMg2 | data_[Li2Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3648]
_cell_length_b [5.3648]
_cell_length_c [5.1146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [118.2563]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMg2]
_chemical_formula_sum '[Li2 Mg4]'
_cell_volume [129.6618]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Li Li0 1 0.6655 0.6655 0.7500 1
Li Li1 1 0.3345 0.3345 0.2500 1
Mg Mg2 1 0.0020 0.3333 0.7500 1
Mg Mg3 1 0.3333 0.0020 0.7500 1
Mg Mg4 1 0.6667 0.9980 0.2500 1
Mg Mg5 1 0.9980 0.6667 0.2500 1
] |
mp_20 | mp-753424 | Li3Ti2(NiO4)2 | data_[Li3Ti2Ni2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9353]
_cell_length_b [5.8869]
_cell_length_c [5.8869]
_cell_angle_alpha [120.0465]
_cell_angle_beta [60.1481]
_cell_angle_gamma [119.8521]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Ti2(NiO4)2]
_chemical_formula_sum '[Li3 Ti2 Ni2 O8]'
_cell_volume [145.7176]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Li Li0 1 0.5000 0.0000 0.0000 1
Li Li1 1 0.0000 0.0000 0.5000 1
Li Li2 1 0.0000 0.5000 0.0000 1
Ti Ti3 1 0.5000 1.0000 0.5000 1
Ti Ti4 1 0.5000 0.5000 0.0000 1
Ni Ni5 1 0.5000 0.5000 0.5000 1
Ni Ni6 1 0.0000 0.5000 0.5000 1
O O7 1 0.7290 0.2490 0.7510 1
O O8 1 0.7180 0.7139 0.7390 1
O O9 1 0.7180 0.2610 0.2861 1
O O10 1 0.2716 0.2441 0.7559 1
O O11 1 0.7284 0.7559 0.2441 1
O O12 1 0.2820 0.7390 0.7139 1
O O13 1 0.2820 0.2861 0.2610 1
O O14 1 0.2711 0.7510 0.2490 1
] |
mp_20 | mp-891 | TaNi3 | data_[Ta2Ni6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2463]
_cell_length_b [4.5425]
_cell_length_c [5.1084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaNi3]
_chemical_formula_sum '[Ta2 Ni6]'
_cell_volume [98.5351]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ta Ta0 1 0.0000 0.3490 0.0000 1
Ta Ta1 1 0.5000 0.6510 0.5000 1
Ni Ni2 1 0.5000 0.6805 0.0000 1
Ni Ni3 1 0.0000 0.3195 0.5000 1
Ni Ni4 1 0.0000 0.8412 0.2497 1
Ni Ni5 1 0.5000 0.1588 0.2503 1
Ni Ni6 1 0.0000 0.8412 0.7503 1
Ni Ni7 1 0.5000 0.1588 0.7497 1
] |
mp_20 | mp-1178150 | KCu2H2(SO5)2 | data_[K1Cu2H2S2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6323]
_cell_length_b [5.6323]
_cell_length_c [8.0305]
_cell_angle_alpha [65.7730]
_cell_angle_beta [65.7730]
_cell_angle_gamma [68.3888]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCu2H2(SO5)2]
_chemical_formula_sum '[K1 Cu2 H2 S2 O10]'
_cell_volume [205.6367]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
K K0 1 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.5000 0.0000 1
Cu Cu2 1 0.5000 0.0000 0.0000 1
H H3 1 0.6954 0.6954 0.8112 1
H H4 1 0.3046 0.3046 0.1888 1
S S5 1 0.9246 0.9246 0.2826 1
S S6 1 0.0754 0.0754 0.7174 1
O O7 1 0.8245 0.8245 0.1866 1
O O8 1 0.1647 0.7706 0.7742 1
O O9 1 0.2294 0.8353 0.2258 1
O O10 1 0.6696 0.6696 0.9463 1
O O11 1 0.8208 0.8208 0.4913 1
O O12 1 0.1792 0.1792 0.5087 1
O O13 1 0.3304 0.3304 0.0537 1
O O14 1 0.7706 0.1647 0.7742 1
O O15 1 0.8353 0.2294 0.2258 1
O O16 1 0.1755 0.1755 0.8134 1
] |
mp_20 | mp-1303453 | KLi2FeO3 | data_[K2Li4Fe2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4991]
_cell_length_b [5.4991]
_cell_length_c [6.1254]
_cell_angle_alpha [89.9999]
_cell_angle_beta [90.0000]
_cell_angle_gamma [106.8363]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KLi2FeO3]
_chemical_formula_sum '[K2 Li4 Fe2 O6]'
_cell_volume [177.2927]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
K K0 1 0.6751 0.6751 0.7500 1
K K1 1 0.3249 0.3249 0.2500 1
Li Li2 1 0.7678 0.2322 0.5000 1
Li Li3 1 0.7678 0.2322 1.0000 1
Li Li4 1 0.2322 0.7678 0.5000 1
Li Li5 1 0.2322 0.7678 1.0000 1
Fe Fe6 1 0.8182 0.8181 0.2500 1
Fe Fe7 1 0.1817 0.1817 0.7500 1
O O8 1 0.0000 0.0000 0.0000 1
O O9 1 0.0000 0.0000 0.5000 1
O O10 1 0.4839 0.8397 0.2500 1
O O11 1 0.8397 0.4839 0.2500 1
O O12 1 0.5161 0.1603 0.7500 1
O O13 1 0.1603 0.5161 0.7500 1
] |
mp_20 | mp-989540 | Sr6Sn2NO | data_[Sr6Sn2N1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.3793]
_cell_length_b [7.3793]
_cell_length_c [7.3793]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr6Sn2NO]
_chemical_formula_sum '[Sr6 Sn2 N1 O1]'
_cell_volume [284.1432]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Sr Sr0 1 0.2480 0.7520 0.7520 1
Sr Sr1 1 0.2480 0.7520 0.2480 1
Sr Sr2 1 0.7520 0.2480 0.7520 1
Sr Sr3 1 0.7520 0.7520 0.2480 1
Sr Sr4 1 0.2480 0.2480 0.7520 1
Sr Sr5 1 0.7520 0.2480 0.2480 1
Sn Sn6 1 0.2500 0.2500 0.2500 1
Sn Sn7 1 0.7500 0.7500 0.7500 1
N N8 1 0.0000 0.0000 0.0000 1
O O9 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-571647 | La2PI2 | data_[La2P1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3360]
_cell_length_b [4.3360]
_cell_length_c [11.0604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2PI2]
_chemical_formula_sum '[La2 P1 I2]'
_cell_volume [180.0881]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
La La0 1 0.3333 0.6667 0.8539 1
La La1 1 0.6667 0.3333 0.1461 1
P P2 1 0.0000 0.0000 0.0000 1
I I3 1 0.6667 0.3333 0.6606 1
I I4 1 0.3333 0.6667 0.3394 1
] |
mp_20 | mp-1102621 | ErCoSi | data_[Er4Co4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1733]
_cell_length_b [6.8578]
_cell_length_c [6.8530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErCoSi]
_chemical_formula_sum '[Er4 Co4 Si4]'
_cell_volume [196.1279]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Er Er0 1 0.7500 0.5196 0.8124 1
Er Er1 1 0.7500 0.0196 0.6876 1
Er Er2 1 0.2500 0.4804 0.1876 1
Er Er3 1 0.2500 0.9804 0.3124 1
Co Co4 1 0.7500 0.3559 0.4373 1
Co Co5 1 0.7500 0.8559 0.0627 1
Co Co6 1 0.2500 0.6441 0.5627 1
Co Co7 1 0.2500 0.1441 0.9373 1
Si Si8 1 0.7500 0.1949 0.1103 1
Si Si9 1 0.7500 0.6949 0.3897 1
Si Si10 1 0.2500 0.8051 0.8897 1
Si Si11 1 0.2500 0.3051 0.6103 1
] |
mp_20 | mp-1189848 | Tb5Bi3 | data_[Tb10Bi6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.2504]
_cell_length_b [9.2504]
_cell_length_c [6.3832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb5Bi3]
_chemical_formula_sum '[Tb10 Bi6]'
_cell_volume [473.0293]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Tb Tb0 1 0.6667 0.3333 0.0000 1
Tb Tb1 1 0.3333 0.6667 0.0000 1
Tb Tb2 1 0.3333 0.6667 0.5000 1
Tb Tb3 1 0.6667 0.3333 0.5000 1
Tb Tb4 1 0.7555 0.7555 0.7500 1
Tb Tb5 1 0.2445 0.0000 0.7500 1
Tb Tb6 1 0.0000 0.2445 0.7500 1
Tb Tb7 1 0.2445 0.2445 0.2500 1
Tb Tb8 1 0.7555 0.0000 0.2500 1
Tb Tb9 1 0.0000 0.7555 0.2500 1
Bi Bi10 1 0.3874 0.3874 0.7500 1
Bi Bi11 1 0.6126 0.0000 0.7500 1
Bi Bi12 1 0.0000 0.6126 0.7500 1
Bi Bi13 1 0.6126 0.6126 0.2500 1
Bi Bi14 1 0.3874 0.0000 0.2500 1
Bi Bi15 1 0.0000 0.3874 0.2500 1
] |
mp_20 | mp-15123 | Th(AlC)4 | data_[Th1Al4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0666]
_cell_length_b [6.0666]
_cell_length_c [6.0666]
_cell_angle_alpha [94.3525]
_cell_angle_beta [94.3525]
_cell_angle_gamma [148.0182]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Th(AlC)4]
_chemical_formula_sum '[Th1 Al4 C4]'
_cell_volume [113.6798]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Th Th0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.6415 0.8210 0.4625 1
Al Al2 1 0.3585 0.1790 0.5375 1
Al Al3 1 0.8210 0.3585 0.1795 1
Al Al4 1 0.1790 0.6415 0.8205 1
C C5 1 0.2483 0.4110 0.6594 1
C C6 1 0.7517 0.5890 0.3406 1
C C7 1 0.4110 0.7517 0.1627 1
C C8 1 0.5890 0.2483 0.8373 1
] |
mp_20 | mp-1094503 | Mg2Zn | data_[Mg4Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9120]
_cell_length_b [5.9120]
_cell_length_c [6.8752]
_cell_angle_alpha [75.6586]
_cell_angle_beta [75.6586]
_cell_angle_gamma [30.3378]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg2Zn]
_chemical_formula_sum '[Mg4 Zn2]'
_cell_volume [117.3110]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Mg Mg0 1 0.8255 0.8255 0.1199 1
Mg Mg1 1 0.1354 0.1354 0.4628 1
Mg Mg2 1 0.8646 0.8646 0.5372 1
Mg Mg3 1 0.1745 0.1745 0.8801 1
Zn Zn4 1 0.5257 0.5257 0.2003 1
Zn Zn5 1 0.4743 0.4743 0.7997 1
] |
mp_20 | mp-971758 | ZnNi3 | data_[Zn1Ni3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.5691]
_cell_length_b [3.5691]
_cell_length_c [3.5691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnNi3]
_chemical_formula_sum '[Zn1 Ni3]'
_cell_volume [45.4631]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.0000 0.5000 0.5000 1
Ni Ni2 1 0.5000 0.0000 0.5000 1
Ni Ni3 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-2510 | ZrHg | data_[Zr1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.1689]
_cell_length_b [3.1689]
_cell_length_c [4.3132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrHg]
_chemical_formula_sum '[Zr1 Hg1]'
_cell_volume [43.3113]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Zr Zr0 1 0.5000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1188750 | Nd2Ir7 | data_[Nd4Ir14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [13.5466]
_cell_length_b [13.5466]
_cell_length_c [13.5466]
_cell_angle_alpha [22.8907]
_cell_angle_beta [22.8907]
_cell_angle_gamma [22.8907]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd2Ir7]
_chemical_formula_sum '[Nd4 Ir14]'
_cell_volume [330.0662]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Nd Nd0 1 0.9494 0.9494 0.9494 1
Nd Nd1 1 0.0506 0.0506 0.0506 1
Nd Nd2 1 0.8520 0.8520 0.8520 1
Nd Nd3 1 0.1480 0.1480 0.1480 1
Ir Ir4 1 0.5000 0.5000 0.5000 1
Ir Ir5 1 0.7224 0.7224 0.7224 1
Ir Ir6 1 0.2776 0.2776 0.2776 1
Ir Ir7 1 0.6115 0.6115 0.6115 1
Ir Ir8 1 0.3885 0.3885 0.3885 1
Ir Ir9 1 0.5000 0.5000 0.0000 1
Ir Ir10 1 0.0000 0.5000 0.5000 1
Ir Ir11 1 0.5000 0.0000 0.5000 1
Ir Ir12 1 0.3913 0.8890 0.3913 1
Ir Ir13 1 0.3913 0.3913 0.8890 1
Ir Ir14 1 0.8890 0.3913 0.3913 1
Ir Ir15 1 0.6087 0.1110 0.6087 1
Ir Ir16 1 0.6087 0.6087 0.1110 1
Ir Ir17 1 0.1110 0.6087 0.6087 1
] |
mp_20 | mp-2052 | ScAs | data_[Sc1As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8817]
_cell_length_b [3.8817]
_cell_length_c [3.8817]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ScAs]
_chemical_formula_sum '[Sc1 As1]'
_cell_volume [41.3571]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Sc Sc0 1 0.0000 0.0000 0.0000 1
As As1 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-865960 | CoRe3 | data_[Co2Re6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4237]
_cell_length_b [5.4237]
_cell_length_c [4.3589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CoRe3]
_chemical_formula_sum '[Co2 Re6]'
_cell_volume [111.0472]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Co Co0 1 0.3333 0.6667 0.7500 1
Co Co1 1 0.6667 0.3333 0.2500 1
Re Re2 1 0.1664 0.3327 0.2500 1
Re Re3 1 0.6673 0.8336 0.2500 1
Re Re4 1 0.1664 0.8336 0.2500 1
Re Re5 1 0.8336 0.6673 0.7500 1
Re Re6 1 0.3327 0.1664 0.7500 1
Re Re7 1 0.8336 0.1664 0.7500 1
] |
mp_20 | mp-20208 | Sm(Sn3Ru2)2 | data_[Sm1Sn6Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sn 1.9600 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.9677]
_cell_length_b [6.9677]
_cell_length_c [6.9677]
_cell_angle_alpha [120.2222]
_cell_angle_beta [120.2222]
_cell_angle_gamma [89.6156]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sm(Sn3Ru2)2]
_chemical_formula_sum '[Sm1 Sn6 Ru4]'
_cell_volume [238.3860]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Sm Sm0 1 0.0000 0.0000 0.0000 1
Sn Sn1 1 0.0000 0.5000 0.5000 1
Sn Sn2 1 0.4707 0.4707 0.3528 1
Sn Sn3 1 0.5293 0.8821 0.0000 1
Sn Sn4 1 0.8821 0.5293 0.0000 1
Sn Sn5 1 0.1179 0.1179 0.6472 1
Sn Sn6 1 0.5000 0.0000 0.5000 1
Ru Ru7 1 0.4050 0.4050 0.6546 1
Ru Ru8 1 0.7505 0.7505 0.3454 1
Ru Ru9 1 0.2495 0.5950 0.0000 1
Ru Ru10 1 0.5950 0.2495 0.0000 1
] |
mp_20 | mp-1113281 | Cs2AlInBr6 | data_[Cs2Al1In1Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.0879]
_cell_length_b [8.0879]
_cell_length_c [8.0879]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2AlInBr6]
_chemical_formula_sum '[Cs2 Al1 In1 Br6]'
_cell_volume [374.0975]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Cs Cs0 1 0.7500 0.7500 0.7500 1
Cs Cs1 1 0.2500 0.2500 0.2500 1
Al Al2 1 0.0000 0.0000 0.0000 1
In In3 1 0.5000 0.5000 0.5000 1
Br Br4 1 0.7776 0.2224 0.2224 1
Br Br5 1 0.2224 0.2224 0.7776 1
Br Br6 1 0.2224 0.7776 0.7776 1
Br Br7 1 0.2224 0.7776 0.2224 1
Br Br8 1 0.7776 0.2224 0.7776 1
Br Br9 1 0.7776 0.7776 0.2224 1
] |
mp_20 | mp-1225636 | DyThRe4 | data_[Dy2Th2Re8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Th 1.3000 1.8000 1.0800
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4224]
_cell_length_b [5.4224]
_cell_length_c [9.1715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [DyThRe4]
_chemical_formula_sum '[Dy2 Th2 Re8]'
_cell_volume [233.5316]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Dy Dy0 1 0.3333 0.6667 0.4379 1
Dy Dy1 1 0.6667 0.3333 0.5621 1
Th Th2 1 0.6667 0.3333 0.9392 1
Th Th3 1 0.3333 0.6667 0.0608 1
Re Re4 1 0.0000 0.0000 0.5000 1
Re Re5 1 0.0000 0.0000 0.0000 1
Re Re6 1 0.8299 0.1701 0.2582 1
Re Re7 1 0.8299 0.6598 0.2582 1
Re Re8 1 0.3402 0.1701 0.2582 1
Re Re9 1 0.1701 0.8299 0.7418 1
Re Re10 1 0.1701 0.3402 0.7418 1
Re Re11 1 0.6598 0.8299 0.7418 1
] |
mp_20 | mp-545369 | CuBiTeO | data_[Cu2Bi2Te2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0611]
_cell_length_b [4.0611]
_cell_length_c [9.6239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CuBiTeO]
_chemical_formula_sum '[Cu2 Bi2 Te2 O2]'
_cell_volume [158.7233]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Cu Cu0 1 0.0000 0.0000 0.5000 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
Bi Bi2 1 0.0000 0.5000 0.8727 1
Bi Bi3 1 0.5000 0.0000 0.1273 1
Te Te4 1 0.0000 0.5000 0.3196 1
Te Te5 1 0.5000 0.0000 0.6804 1
O O6 1 0.0000 0.0000 0.0000 1
O O7 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-1094812 | MgCd2 | data_[Mg2Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1911]
_cell_length_b [6.1911]
_cell_length_c [7.3035]
_cell_angle_alpha [74.1225]
_cell_angle_beta [74.1225]
_cell_angle_gamma [29.8135]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgCd2]
_chemical_formula_sum '[Mg2 Cd4]'
_cell_volume [133.4874]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Mg Mg0 1 0.6385 0.6385 0.4698 1
Mg Mg1 1 0.3615 0.3615 0.5302 1
Cd Cd2 1 0.3038 0.3038 0.1460 1
Cd Cd3 1 0.0275 0.0275 0.1988 1
Cd Cd4 1 0.9725 0.9725 0.8012 1
Cd Cd5 1 0.6962 0.6962 0.8540 1
] |
mp_20 | mp-1186771 | SrYb3 | data_[Sr1Yb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Yb 1.1000 1.7500 1.0840
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2091]
_cell_length_b [6.2091]
_cell_length_c [6.2091]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrYb3]
_chemical_formula_sum '[Sr1 Yb3]'
_cell_volume [169.2633]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Yb Yb1 1 0.2500 0.2500 0.2500 1
Yb Yb2 1 0.7500 0.7500 0.7500 1
Yb Yb3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-22587 | Cd(InSe2)2 | data_[Cd2In4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.1858]
_cell_length_b [8.1858]
_cell_length_c [8.1858]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cd(InSe2)2]
_chemical_formula_sum '[Cd2 In4 Se8]'
_cell_volume [387.8578]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Cd Cd0 1 0.5000 0.5000 0.5000 1
Cd Cd1 1 0.7500 0.7500 0.7500 1
In In2 1 0.6250 0.1250 0.1250 1
In In3 1 0.1250 0.1250 0.1250 1
In In4 1 0.1250 0.6250 0.1250 1
In In5 1 0.1250 0.1250 0.6250 1
Se Se6 1 0.3655 0.3655 0.3655 1
Se Se7 1 0.3464 0.8845 0.8845 1
Se Se8 1 0.8845 0.8845 0.3464 1
Se Se9 1 0.8845 0.3464 0.8845 1
Se Se10 1 0.3655 0.3655 0.9036 1
Se Se11 1 0.3655 0.9036 0.3655 1
Se Se12 1 0.8845 0.8845 0.8845 1
Se Se13 1 0.9036 0.3655 0.3655 1
] |
mp_20 | mp-1187290 | SrEu3 | data_[Sr2Eu6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Eu 1.2000 1.8500 1.1985
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.0441]
_cell_length_b [8.0441]
_cell_length_c [6.5569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrEu3]
_chemical_formula_sum '[Sr2 Eu6]'
_cell_volume [367.4382]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Sr Sr0 1 0.3333 0.6667 0.7500 1
Sr Sr1 1 0.6667 0.3333 0.2500 1
Eu Eu2 1 0.1645 0.3291 0.2500 1
Eu Eu3 1 0.6709 0.8355 0.2500 1
Eu Eu4 1 0.1645 0.8355 0.2500 1
Eu Eu5 1 0.8355 0.6709 0.7500 1
Eu Eu6 1 0.3291 0.1645 0.7500 1
Eu Eu7 1 0.8355 0.1645 0.7500 1
] |
mp_20 | mp-1147551 | KCuTeO6 | data_[K1Cu1Te1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1078]
_cell_length_b [5.1078]
_cell_length_c [6.1955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCuTeO6]
_chemical_formula_sum '[K1 Cu1 Te1 O6]'
_cell_volume [139.9858]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
K K0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.3333 0.6667 0.5000 1
Te Te2 1 0.6667 0.3333 0.5000 1
O O3 1 0.3756 0.9959 0.6762 1
O O4 1 0.0041 0.3797 0.6762 1
O O5 1 0.6203 0.6244 0.6762 1
O O6 1 0.0041 0.6244 0.3238 1
O O7 1 0.6203 0.9959 0.3238 1
O O8 1 0.3756 0.3797 0.3238 1
] |
mp_20 | mp-10302 | Ba2ScIrO6 | data_[Ba2Sc1Ir1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8234]
_cell_length_b [5.8234]
_cell_length_c [5.8234]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2ScIrO6]
_chemical_formula_sum '[Ba2 Sc1 Ir1 O6]'
_cell_volume [139.6440]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ba Ba0 1 0.2500 0.2500 0.2500 1
Ba Ba1 1 0.7500 0.7500 0.7500 1
Sc Sc2 1 0.0000 0.0000 0.0000 1
Ir Ir3 1 0.5000 0.5000 0.5000 1
O O4 1 0.7428 0.7428 0.2572 1
O O5 1 0.2572 0.2572 0.7428 1
O O6 1 0.7428 0.2572 0.7428 1
O O7 1 0.2572 0.7428 0.7428 1
O O8 1 0.2572 0.7428 0.2572 1
O O9 1 0.7428 0.2572 0.2572 1
] |
mp_20 | mp-1219006 | Sn7Pd5 | data_[Sn7Pd5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.0002]
_cell_length_b [7.0002]
_cell_length_c [9.7304]
_cell_angle_alpha [69.6617]
_cell_angle_beta [69.6617]
_cell_angle_gamma [36.4944]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sn7Pd5]
_chemical_formula_sum '[Sn7 Pd5]'
_cell_volume [263.9118]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Sn Sn0 1 0.2530 0.2403 0.3806 1
Sn Sn1 1 0.7597 0.7470 0.6194 1
Sn Sn2 1 0.2265 0.2287 0.8833 1
Sn Sn3 1 0.7713 0.7735 0.1167 1
Sn Sn4 1 0.4878 0.4974 0.8254 1
Sn Sn5 1 0.5026 0.5122 0.1746 1
Sn Sn6 1 0.8245 0.1755 0.5000 1
Pd Pd7 1 0.1274 0.1318 0.1970 1
Pd Pd8 1 0.8682 0.8726 0.8030 1
Pd Pd9 1 0.1202 0.1120 0.6802 1
Pd Pd10 1 0.8880 0.8798 0.3198 1
Pd Pd11 1 0.9909 0.0091 0.0000 1
] |
mp_20 | mp-865467 | Pm2SnAu | data_[Pm2Sn1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3579]
_cell_length_b [5.3579]
_cell_length_c [5.3579]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pm2SnAu]
_chemical_formula_sum '[Pm2 Sn1 Au1]'
_cell_volume [108.7620]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Pm Pm0 1 0.2500 0.2500 0.2500 1
Pm Pm1 1 0.7500 0.7500 0.7500 1
Sn Sn2 1 0.0000 0.0000 0.0000 1
Au Au3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1188002 | Zr2TcOs | data_[Zr2Tc1Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tc 1.9000 1.3500 0.7417
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6546]
_cell_length_b [4.6546]
_cell_length_c [4.6546]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr2TcOs]
_chemical_formula_sum '[Zr2 Tc1 Os1]'
_cell_volume [71.3060]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Zr Zr0 1 0.2500 0.2500 0.2500 1
Zr Zr1 1 0.7500 0.7500 0.7500 1
Tc Tc2 1 0.0000 0.0000 0.0000 1
Os Os3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1029316 | Na2ZrN2 | data_[Na2Zr1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.3573]
_cell_length_b [3.3573]
_cell_length_c [8.8855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2ZrN2]
_chemical_formula_sum '[Na2 Zr1 N2]'
_cell_volume [86.7342]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Na Na0 1 0.6667 0.3333 0.2933 1
Na Na1 1 0.3333 0.6667 0.7067 1
Zr Zr2 1 0.0000 0.0000 0.0000 1
N N3 1 0.6667 0.3333 0.8686 1
N N4 1 0.3333 0.6667 0.1314 1
] |
mp_20 | mp-1227328 | Ca(BC3)2 | data_[Ca1B2C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.3544]
_cell_length_b [5.2099]
_cell_length_c [5.1561]
_cell_angle_alpha [75.6120]
_cell_angle_beta [52.5778]
_cell_angle_gamma [51.8103]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca(BC3)2]
_chemical_formula_sum '[Ca1 B2 C6]'
_cell_volume [104.3115]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ca Ca0 1 0.0009 0.0009 0.9991 1
B B1 1 0.0905 0.5768 0.4232 1
B B2 1 0.5768 0.0905 0.9095 1
C C3 1 0.0820 0.0820 0.4180 1
C C4 1 0.5820 0.5820 0.9180 1
C C5 1 0.9212 0.9212 0.5788 1
C C6 1 0.4212 0.4212 0.0788 1
C C7 1 0.9139 0.4114 0.5886 1
C C8 1 0.4114 0.9139 0.0861 1
] |
mp_20 | mp-554960 | KMoPClO5 | data_[K2Mo2P2Cl2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.5538]
_cell_length_b [6.5538]
_cell_length_c [7.4301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KMoPClO5]
_chemical_formula_sum '[K2 Mo2 P2 Cl2 O10]'
_cell_volume [319.1420]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
K K0 1 0.0000 0.0000 0.5000 1
K K1 1 0.5000 0.5000 0.5000 1
Mo Mo2 1 0.5000 0.0000 0.0953 1
Mo Mo3 1 0.0000 0.5000 0.9047 1
P P4 1 0.5000 0.5000 0.0000 1
P P5 1 0.0000 0.0000 0.0000 1
Cl Cl6 1 0.0000 0.5000 0.5550 1
Cl Cl7 1 0.5000 0.0000 0.4450 1
O O8 1 0.5000 0.3137 0.1284 1
O O9 1 0.0000 0.8137 0.8716 1
O O10 1 0.6863 0.5000 0.8716 1
O O11 1 0.0000 0.5000 0.1338 1
O O12 1 0.8137 0.0000 0.1284 1
O O13 1 0.1863 0.0000 0.1284 1
O O14 1 0.0000 0.1863 0.8716 1
O O15 1 0.3137 0.5000 0.8716 1
O O16 1 0.5000 0.0000 0.8662 1
O O17 1 0.5000 0.6863 0.1284 1
] |
mp_20 | mvc-10905 | Ca3V2(BiO6)2 | data_[Ca3V2Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4992]
_cell_length_b [7.2538]
_cell_length_c [7.5779]
_cell_angle_alpha [102.7852]
_cell_angle_beta [92.7409]
_cell_angle_gamma [90.0984]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca3V2(BiO6)2]
_chemical_formula_sum '[Ca3 V2 Bi2 O12]'
_cell_volume [294.4248]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ca Ca0 1 0.7587 0.7140 0.9131 1
Ca Ca1 1 0.2610 0.2801 0.0723 1
Ca Ca2 1 0.7648 0.0785 0.3012 1
V V3 1 0.3148 0.8074 0.1940 1
V V4 1 0.7920 0.2117 0.8066 1
Bi Bi5 1 0.7346 0.5897 0.4166 1
Bi Bi6 1 0.2445 0.3930 0.5755 1
O O7 1 0.0123 0.3524 0.3275 1
O O8 1 0.9926 0.8056 0.2010 1
O O9 1 0.4424 0.5900 0.0978 1
O O10 1 0.9297 0.4149 0.9244 1
O O11 1 0.4975 0.3249 0.3616 1
O O12 1 0.4247 0.9680 0.0768 1
O O13 1 0.0009 0.6186 0.6517 1
O O14 1 0.5128 0.6040 0.6591 1
O O15 1 0.8686 0.0556 0.9414 1
O O16 1 0.4685 0.2418 0.7795 1
O O17 1 0.9554 0.1623 0.6028 1
O O18 1 0.4697 0.8782 0.4017 1
] |
mp_20 | mp-1211344 | KSc(SO4)2 | data_[K1Sc1S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0412]
_cell_length_b [5.0412]
_cell_length_c [8.6616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KSc(SO4)2]
_chemical_formula_sum '[K1 Sc1 S2 O8]'
_cell_volume [190.6316]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
K K0 1 0.0000 0.0000 0.5000 1
Sc Sc1 1 0.0000 0.0000 0.0000 1
S S2 1 0.6667 0.3333 0.7871 1
S S3 1 0.3333 0.6667 0.2129 1
O O4 1 0.9014 0.2619 0.8472 1
O O5 1 0.3604 0.0986 0.8472 1
O O6 1 0.6396 0.7381 0.1528 1
O O7 1 0.7381 0.6396 0.8472 1
O O8 1 0.2619 0.9014 0.1528 1
O O9 1 0.0986 0.3604 0.1528 1
O O10 1 0.6667 0.3333 0.6183 1
O O11 1 0.3333 0.6667 0.3817 1
] |
mp_20 | mp-1105746 | SmGaPd2 | data_[Sm4Ga4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6901]
_cell_length_b [7.1862]
_cell_length_c [7.5347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SmGaPd2]
_chemical_formula_sum '[Sm4 Ga4 Pd8]'
_cell_volume [308.0959]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Sm Sm0 1 0.3505 0.7500 0.0329 1
Sm Sm1 1 0.1495 0.7500 0.5329 1
Sm Sm2 1 0.6495 0.2500 0.9671 1
Sm Sm3 1 0.8505 0.2500 0.4671 1
Ga Ga4 1 0.6498 0.7500 0.3820 1
Ga Ga5 1 0.8502 0.7500 0.8820 1
Ga Ga6 1 0.3502 0.2500 0.6180 1
Ga Ga7 1 0.1498 0.2500 0.1180 1
Pd Pd8 1 0.9122 0.5519 0.1787 1
Pd Pd9 1 0.5878 0.9481 0.6787 1
Pd Pd10 1 0.0878 0.0519 0.8213 1
Pd Pd11 1 0.4122 0.4481 0.3213 1
Pd Pd12 1 0.0878 0.4481 0.8213 1
Pd Pd13 1 0.4122 0.0519 0.3213 1
Pd Pd14 1 0.9122 0.9481 0.1787 1
Pd Pd15 1 0.5878 0.5519 0.6787 1
] |
mp_20 | mp-1523079 | KBaGdWO6 | data_[K1Ba1Gd1W1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0197]
_cell_length_b [6.0197]
_cell_length_c [6.0197]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KBaGdWO6]
_chemical_formula_sum '[K1 Ba1 Gd1 W1 O6]'
_cell_volume [154.2424]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
K K0 1 0.7500 0.7500 0.7500 1
Ba Ba1 1 0.2500 0.2500 0.2500 1
Gd Gd2 1 0.0000 -0.0000 -0.0000 1
W W3 1 0.5000 0.5000 0.5000 1
O O4 1 0.7305 0.2695 0.2695 1
O O5 1 0.2695 0.7305 0.7305 1
O O6 1 0.7305 0.2695 0.7305 1
O O7 1 0.2695 0.7305 0.2695 1
O O8 1 0.7305 0.7305 0.2695 1
O O9 1 0.2695 0.2695 0.7305 1
] |
mp_20 | mp-39033 | Sr(NdSe2)2 | data_[Sr2Nd4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.8557]
_cell_length_b [7.8557]
_cell_length_c [7.8557]
_cell_angle_alpha [109.4545]
_cell_angle_beta [109.4545]
_cell_angle_gamma [109.5047]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr(NdSe2)2]
_chemical_formula_sum '[Sr2 Nd4 Se8]'
_cell_volume [373.1885]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Sr Sr0 1 0.7500 0.2500 0.5000 1
Sr Sr1 1 0.5000 0.5000 0.0000 1
Nd Nd2 1 0.9987 0.3750 0.1237 1
Nd Nd3 1 0.2513 0.8750 0.8763 1
Nd Nd4 1 0.6250 0.7487 0.6237 1
Nd Nd5 1 0.1250 0.0013 0.3763 1
Se Se6 1 0.3650 0.2680 0.2490 1
Se Se7 1 0.2309 0.4820 0.5970 1
Se Se8 1 0.3660 0.7691 0.2510 1
Se Se9 1 0.8840 0.6350 0.9030 1
Se Se10 1 0.8850 0.6340 0.4030 1
Se Se11 1 0.5180 0.1150 0.7490 1
Se Se12 1 0.7320 0.9809 0.0970 1
Se Se13 1 0.0191 0.1160 0.7510 1
] |
mp_20 | mp-1078815 | NbSe4 | data_[Nb2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9708]
_cell_length_b [5.9708]
_cell_length_c [6.5262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbSe4]
_chemical_formula_sum '[Nb2 Se8]'
_cell_volume [232.6641]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Nb Nb0 1 0.0000 0.0000 0.7500 1
Nb Nb1 1 0.0000 0.0000 0.2500 1
Se Se2 1 0.3340 0.1363 0.5000 1
Se Se3 1 0.6660 0.8637 0.5000 1
Se Se4 1 0.3340 0.8637 0.0000 1
Se Se5 1 0.6660 0.1363 0.0000 1
Se Se6 1 0.1363 0.6660 0.5000 1
Se Se7 1 0.8637 0.3340 0.5000 1
Se Se8 1 0.8637 0.6660 0.0000 1
Se Se9 1 0.1363 0.3340 0.0000 1
] |
mp_20 | mp-1186416 | PaGa3 | data_[Pa2Ga6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2763]
_cell_length_b [6.2763]
_cell_length_c [4.5577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PaGa3]
_chemical_formula_sum '[Pa2 Ga6]'
_cell_volume [155.4822]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Pa Pa0 1 0.3333 0.6667 0.7500 1
Pa Pa1 1 0.6667 0.3333 0.2500 1
Ga Ga2 1 0.1496 0.2993 0.2500 1
Ga Ga3 1 0.7007 0.8504 0.2500 1
Ga Ga4 1 0.1496 0.8504 0.2500 1
Ga Ga5 1 0.8504 0.7007 0.7500 1
Ga Ga6 1 0.2993 0.1496 0.7500 1
Ga Ga7 1 0.8504 0.1496 0.7500 1
] |
mp_20 | mp-1188807 | Sr2CaReO6 | data_[Sr4Ca2Re2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8366]
_cell_length_b [5.9005]
_cell_length_c [8.2633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2CaReO6]
_chemical_formula_sum '[Sr4 Ca2 Re2 O12]'
_cell_volume [284.5785]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Sr Sr0 1 0.4923 0.5402 0.2504 1
Sr Sr1 1 0.9923 0.9598 0.7504 1
Sr Sr2 1 0.5077 0.4598 0.7496 1
Sr Sr3 1 0.0077 0.0402 0.2496 1
Ca Ca4 1 0.0000 0.5000 0.5000 1
Ca Ca5 1 0.5000 0.0000 0.0000 1
Re Re6 1 0.0000 0.5000 0.0000 1
Re Re7 1 0.5000 0.0000 0.5000 1
O O8 1 0.2333 0.8114 0.4592 1
O O9 1 0.7333 0.6886 0.9592 1
O O10 1 0.7667 0.1886 0.5408 1
O O11 1 0.2667 0.3114 0.0408 1
O O12 1 0.6842 0.7310 0.5451 1
O O13 1 0.1842 0.7690 0.0451 1
O O14 1 0.3158 0.2690 0.4549 1
O O15 1 0.8158 0.2310 0.9549 1
O O16 1 0.5822 0.9773 0.2728 1
O O17 1 0.0822 0.5227 0.7728 1
O O18 1 0.4178 0.0227 0.7272 1
O O19 1 0.9178 0.4773 0.2272 1
] |
mp_20 | mp-865845 | Yb2CuIr | data_[Yb2Cu1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Cu 1.9000 1.3500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.7800]
_cell_length_b [4.7800]
_cell_length_c [4.7800]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Yb2CuIr]
_chemical_formula_sum '[Yb2 Cu1 Ir1]'
_cell_volume [77.2259]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Yb Yb0 1 0.2500 0.2500 0.2500 1
Yb Yb1 1 0.7500 0.7500 0.7500 1
Cu Cu2 1 0.5000 0.5000 0.5000 1
Ir Ir3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1215615 | ZnCd(GaS2)4 | data_[Zn1Cd1Ga4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5105]
_cell_length_b [5.5105]
_cell_length_c [10.4121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnCd(GaS2)4]
_chemical_formula_sum '[Zn1 Cd1 Ga4 S8]'
_cell_volume [316.1706]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Zn Zn0 1 0.5000 0.5000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
Ga Ga2 1 0.5000 0.5000 0.0000 1
Ga Ga3 1 0.0000 0.0000 0.5000 1
Ga Ga4 1 0.0000 0.5000 0.2536 1
Ga Ga5 1 0.5000 0.0000 0.7464 1
S S6 1 0.2437 0.7551 0.3725 1
S S7 1 0.7329 0.2688 0.8624 1
S S8 1 0.7563 0.2449 0.3725 1
S S9 1 0.2671 0.7312 0.8624 1
S S10 1 0.7312 0.7329 0.1376 1
S S11 1 0.2449 0.2437 0.6275 1
S S12 1 0.2688 0.2671 0.1376 1
S S13 1 0.7551 0.7563 0.6275 1
] |
mp_20 | mp-1027473 | Mo3W(SeS)4 | data_[Mo3W1Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.2570]
_cell_length_b [3.2570]
_cell_length_c [36.8600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mo3W(SeS)4]
_chemical_formula_sum '[Mo3 W1 Se4 S4]'
_cell_volume [338.6372]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Mo Mo0 1 0.3333 0.6667 0.0939 1
Mo Mo1 1 0.3333 0.6667 0.4697 1
Mo Mo2 1 0.6667 0.3333 0.2818 1
W W3 1 0.6667 0.3333 0.6576 1
Se Se4 1 0.3333 0.6667 0.3278 1
Se Se5 1 0.3333 0.6667 0.7039 1
Se Se6 1 0.3333 0.6667 0.2358 1
Se Se7 1 0.3333 0.6667 0.6112 1
S S8 1 0.6667 0.3333 0.0520 1
S S9 1 0.6667 0.3333 0.4278 1
S S10 1 0.6667 0.3333 0.1358 1
S S11 1 0.6667 0.3333 0.5115 1
] |
mp_20 | mp-1227625 | Ca3Tl4O9 | data_[Ca3Tl4O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8941]
_cell_length_b [5.8941]
_cell_length_c [12.4502]
_cell_angle_alpha [77.7781]
_cell_angle_beta [77.7781]
_cell_angle_gamma [33.4504]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca3Tl4O9]
_chemical_formula_sum '[Ca3 Tl4 O9]'
_cell_volume [232.5187]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ca Ca0 1 0.4516 0.4516 0.2900 1
Ca Ca1 1 0.5491 0.5491 0.7102 1
Ca Ca2 1 0.7598 0.7598 0.8715 1
Tl Tl3 1 0.8499 0.8499 0.5642 1
Tl Tl4 1 0.1510 0.1510 0.4384 1
Tl Tl5 1 0.9987 0.9987 0.9968 1
Tl Tl6 1 0.2375 0.2375 0.1267 1
O O7 1 0.8096 0.8096 0.3979 1
O O8 1 0.1933 0.1933 0.6033 1
O O9 1 0.9075 0.9075 0.7158 1
O O10 1 0.0973 0.0973 0.2798 1
O O11 1 0.8750 0.8750 0.1612 1
O O12 1 0.1230 0.1230 0.8385 1
O O13 1 0.6279 0.6279 0.0588 1
O O14 1 0.3654 0.3654 0.9538 1
O O15 1 0.5032 0.5032 0.4933 1
] |
mp_20 | mp-1185880 | MgHg3 | data_[Mg1Hg3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.5995]
_cell_length_b [4.5995]
_cell_length_c [4.5995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgHg3]
_chemical_formula_sum '[Mg1 Hg3]'
_cell_volume [97.3034]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Hg Hg1 1 0.5000 0.5000 0.0000 1
Hg Hg2 1 0.5000 0.0000 0.5000 1
Hg Hg3 1 0.0000 0.5000 0.5000 1
] |
mp_20 | mp-764607 | LiV(TeO4)3 | data_[Li1V1Te3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.4219]
_cell_length_b [4.9252]
_cell_length_c [5.2009]
_cell_angle_alpha [87.4188]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV(TeO4)3]
_chemical_formula_sum '[Li1 V1 Te3 O12]'
_cell_volume [215.5109]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Li Li0 1 0.8070 0.5000 0.5000 1
V V1 1 0.9027 0.0000 0.0000 1
Te Te2 1 0.5874 0.5000 0.0000 1
Te Te3 1 0.3975 0.5000 0.5000 1
Te Te4 1 0.0817 0.0000 0.5000 1
O O5 1 0.7491 0.2576 0.8811 1
O O6 1 0.4203 0.2867 0.8245 1
O O7 1 0.0593 0.1984 0.8094 1
O O8 1 0.5739 0.7055 0.6685 1
O O9 1 0.9198 0.7875 0.6931 1
O O10 1 0.2446 0.7470 0.6390 1
O O11 1 0.2446 0.2530 0.3610 1
O O12 1 0.9198 0.2124 0.3069 1
O O13 1 0.5739 0.2945 0.3315 1
O O14 1 0.0593 0.8016 0.1906 1
O O15 1 0.4203 0.7133 0.1755 1
O O16 1 0.7491 0.7424 0.1189 1
] |
mp_20 | mp-1216612 | TlIn5S8 | data_[Tl1In5S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.8931]
_cell_length_b [9.8931]
_cell_length_c [9.3532]
_cell_angle_alpha [77.5864]
_cell_angle_beta [77.5864]
_cell_angle_gamma [22.7883]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlIn5S8]
_chemical_formula_sum '[Tl1 In5 S8]'
_cell_volume [345.9389]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Tl Tl0 1 0.4699 0.4699 0.4801 1
In In1 1 0.7111 0.7111 0.6626 1
In In2 1 0.2863 0.2863 0.3363 1
In In3 1 0.3543 0.3543 0.9107 1
In In4 1 0.6452 0.6452 0.0900 1
In In5 1 0.0007 0.0007 0.9994 1
S S6 1 0.2373 0.2373 0.8476 1
S S7 1 0.7629 0.7629 0.1523 1
S S8 1 0.5848 0.5848 0.8744 1
S S9 1 0.4153 0.4153 0.1265 1
S S10 1 0.1673 0.1673 0.5217 1
S S11 1 0.8351 0.8351 0.4778 1
S S12 1 0.9293 0.9293 0.7859 1
S S13 1 0.0705 0.0705 0.2146 1
] |
mp_20 | mp-1479 | BP | data_[B1P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.2151]
_cell_length_b [3.2151]
_cell_length_c [3.2151]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BP]
_chemical_formula_sum '[B1 P1]'
_cell_volume [23.4997]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
B B0 1 0.0000 0.0000 0.0000 1
P P1 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-28670 | Ba2Bi2O5 | data_[Ba4Bi4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.5968]
_cell_length_b [6.2963]
_cell_length_c [7.6021]
_cell_angle_alpha [79.6000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2Bi2O5]
_chemical_formula_sum '[Ba4 Bi4 O10]'
_cell_volume [357.6479]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ba Ba0 1 0.9271 0.2204 0.1367 1
Ba Ba1 1 0.4271 0.2796 0.8633 1
Ba Ba2 1 0.0729 0.7796 0.8633 1
Ba Ba3 1 0.5729 0.7204 0.1367 1
Bi Bi4 1 0.8822 0.2696 0.6320 1
Bi Bi5 1 0.3822 0.2304 0.3680 1
Bi Bi6 1 0.1178 0.7304 0.3680 1
Bi Bi7 1 0.6178 0.7696 0.6320 1
O O8 1 0.7761 0.5392 0.8027 1
O O9 1 0.2761 0.9608 0.1973 1
O O10 1 0.2239 0.4608 0.1973 1
O O11 1 0.7239 0.0392 0.8027 1
O O12 1 0.5882 0.2686 0.1800 1
O O13 1 0.0882 0.2314 0.8200 1
O O14 1 0.4118 0.7314 0.8200 1
O O15 1 0.9118 0.7686 0.1800 1
O O16 1 0.0000 0.0000 0.5000 1
O O17 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-13399 | Lu(NiGe)2 | data_[Lu1Ni2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6479]
_cell_length_b [5.6479]
_cell_length_c [5.6479]
_cell_angle_alpha [138.2922]
_cell_angle_beta [138.2922]
_cell_angle_gamma [60.4558]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Lu(NiGe)2]
_chemical_formula_sum '[Lu1 Ni2 Ge2]'
_cell_volume [78.9077]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Lu Lu0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.2500 0.7500 0.5000 1
Ni Ni2 1 0.7500 0.2500 0.5000 1
Ge Ge3 1 0.6266 0.6266 0.0000 1
Ge Ge4 1 0.3734 0.3734 0.0000 1
] |
mp_20 | mp-10877 | Ca(Al2Cu)4 | data_[Ca1Al8Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.7700]
_cell_length_b [6.7700]
_cell_length_c [6.7700]
_cell_angle_alpha [98.2252]
_cell_angle_beta [98.2252]
_cell_angle_gamma [135.5509]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca(Al2Cu)4]
_chemical_formula_sum '[Ca1 Al8 Cu4]'
_cell_volume [201.1477]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.0000 0.3487 0.3487 1
Al Al2 1 0.6513 0.0000 0.6513 1
Al Al3 1 0.3487 0.0000 0.3487 1
Al Al4 1 0.0000 0.6513 0.6513 1
Al Al5 1 0.5000 0.2800 0.7800 1
Al Al6 1 0.7200 0.5000 0.2200 1
Al Al7 1 0.2800 0.5000 0.7800 1
Al Al8 1 0.5000 0.7200 0.2200 1
Cu Cu9 1 0.0000 0.5000 0.0000 1
Cu Cu10 1 0.0000 0.0000 0.5000 1
Cu Cu11 1 0.5000 0.5000 0.5000 1
Cu Cu12 1 0.5000 0.0000 0.0000 1
] |
mp_20 | mp-1184176 | DyScS3 | data_[Dy4Sc4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.3650]
_cell_length_b [7.0021]
_cell_length_c [9.5594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [DyScS3]
_chemical_formula_sum '[Dy4 Sc4 S12]'
_cell_volume [426.0436]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Dy Dy0 1 0.0419 0.6042 0.2500 1
Dy Dy1 1 0.4581 0.1042 0.2500 1
Dy Dy2 1 0.9581 0.3958 0.7500 1
Dy Dy3 1 0.5419 0.8958 0.7500 1
Sc Sc4 1 0.5000 0.5000 0.5000 1
Sc Sc5 1 0.5000 0.5000 0.0000 1
Sc Sc6 1 0.0000 0.0000 0.5000 1
Sc Sc7 1 0.0000 0.0000 0.0000 1
S S8 1 0.1734 0.3174 0.0708 1
S S9 1 0.3266 0.8174 0.0708 1
S S10 1 0.6734 0.1826 0.5708 1
S S11 1 0.8266 0.6826 0.9292 1
S S12 1 0.6446 0.4535 0.2500 1
S S13 1 0.3554 0.5465 0.7500 1
S S14 1 0.8266 0.6826 0.5708 1
S S15 1 0.1734 0.3174 0.4292 1
S S16 1 0.3266 0.8174 0.4292 1
S S17 1 0.6734 0.1826 0.9292 1
S S18 1 0.1446 0.0465 0.7500 1
S S19 1 0.8554 0.9535 0.2500 1
] |
mp_20 | mp-643902 | SnH4(NF)2 | data_[Sn1H4N2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6727]
_cell_length_b [5.6727]
_cell_length_c [5.1004]
_cell_angle_alpha [74.8324]
_cell_angle_beta [74.8324]
_cell_angle_gamma [33.8545]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SnH4(NF)2]
_chemical_formula_sum '[Sn1 H4 N2 F2]'
_cell_volume [87.9476]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Sn Sn0 1 0.0000 0.0000 0.0000 1
H H1 1 0.6092 0.6092 0.5665 1
H H2 1 0.3908 0.3908 0.4335 1
H H3 1 0.7020 0.7020 0.7774 1
H H4 1 0.2980 0.2980 0.2226 1
N N5 1 0.6082 0.6082 0.7679 1
N N6 1 0.3918 0.3918 0.2321 1
F F7 1 0.8797 0.8797 0.7526 1
F F8 1 0.1203 0.1203 0.2474 1
] |
mp_20 | mp-1187901 | Yb2InPb | data_[Yb2In1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4577]
_cell_length_b [5.4577]
_cell_length_c [5.4577]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Yb2InPb]
_chemical_formula_sum '[Yb2 In1 Pb1]'
_cell_volume [114.9513]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Yb Yb0 1 0.2500 0.2500 0.2500 1
Yb Yb1 1 0.7500 0.7500 0.7500 1
In In2 1 0.5000 0.5000 0.5000 1
Pb Pb3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1218412 | Sr4TaFeO8 | data_[Sr4Ta1Fe1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.9817]
_cell_length_b [6.9817]
_cell_length_c [5.6411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [132.3193]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr4TaFeO8]
_chemical_formula_sum '[Sr4 Ta1 Fe1 O8]'
_cell_volume [203.3129]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Sr Sr0 1 0.6480 0.3520 0.0000 1
Sr Sr1 1 0.1458 0.8542 0.5000 1
Sr Sr2 1 0.8542 0.1458 0.5000 1
Sr Sr3 1 0.3520 0.6480 0.0000 1
Ta Ta4 1 0.5000 0.5000 0.5000 1
Fe Fe5 1 0.0000 0.0000 0.0000 1
O O6 1 0.7479 0.7479 0.7469 1
O O7 1 0.2521 0.2521 0.2531 1
O O8 1 0.2521 0.2521 0.7469 1
O O9 1 0.7479 0.7479 0.2531 1
O O10 1 0.8380 0.1620 0.0000 1
O O11 1 0.3399 0.6601 0.5000 1
O O12 1 0.6601 0.3399 0.5000 1
O O13 1 0.1620 0.8380 0.0000 1
] |
mp_20 | mp-19885 | InGaS3 | data_[In2Ga2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [10.0824]
_cell_length_b [10.0824]
_cell_length_c [6.2334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [158.2350]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [InGaS3]
_chemical_formula_sum '[In2 Ga2 S6]'
_cell_volume [234.9575]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
In In0 1 0.6675 0.3325 0.4979 1
In In1 1 0.3325 0.6675 0.9979 1
Ga Ga2 1 0.1155 0.8845 0.9425 1
Ga Ga3 1 0.8845 0.1155 0.4425 1
S S4 1 0.1048 0.8952 0.3034 1
S S5 1 0.8952 0.1048 0.8034 1
S S6 1 0.4333 0.5667 0.2917 1
S S7 1 0.5667 0.4333 0.7917 1
S S8 1 0.2193 0.7807 0.7584 1
S S9 1 0.7807 0.2193 0.2584 1
] |
mp_20 | mp-1229008 | AgSbSe2 | data_[Ag1Sb1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0948]
_cell_length_b [4.0948]
_cell_length_c [5.7801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AgSbSe2]
_chemical_formula_sum '[Ag1 Sb1 Se2]'
_cell_volume [96.9181]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ag Ag0 1 0.0000 0.0000 0.0000 1
Sb Sb1 1 0.5000 0.5000 0.5000 1
Se Se2 1 0.0000 0.0000 0.5000 1
Se Se3 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-893 | ZrSi | data_[Zr4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8033]
_cell_length_b [5.3281]
_cell_length_c [7.0301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrSi]
_chemical_formula_sum '[Zr4 Si4]'
_cell_volume [142.4631]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Zr Zr0 1 0.2500 0.1247 0.1756 1
Zr Zr1 1 0.7500 0.8753 0.8244 1
Zr Zr2 1 0.7500 0.6247 0.3244 1
Zr Zr3 1 0.2500 0.3753 0.6756 1
Si Si4 1 0.2500 0.6382 0.0433 1
Si Si5 1 0.7500 0.3618 0.9567 1
Si Si6 1 0.7500 0.1382 0.4567 1
Si Si7 1 0.2500 0.8618 0.5433 1
] |
mp_20 | mp-770412 | ScMn2O5 | data_[Sc2Mn4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2743]
_cell_length_b [5.2743]
_cell_length_c [9.8914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [135.5345]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ScMn2O5]
_chemical_formula_sum '[Sc2 Mn4 O10]'
_cell_volume [192.7461]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Sc Sc0 1 0.7964 0.2036 0.2500 1
Sc Sc1 1 0.2036 0.7964 0.7500 1
Mn Mn2 1 0.8617 0.1383 0.5559 1
Mn Mn3 1 0.8617 0.1383 0.9441 1
Mn Mn4 1 0.1383 0.8617 0.0559 1
Mn Mn5 1 0.1383 0.8617 0.4441 1
O O6 1 0.9522 0.0478 0.1151 1
O O7 1 0.9522 0.0478 0.3849 1
O O8 1 0.6875 0.3125 0.4457 1
O O9 1 0.6875 0.3125 0.0543 1
O O10 1 0.2194 0.7806 0.2500 1
O O11 1 0.0478 0.9522 0.6151 1
O O12 1 0.3125 0.6875 0.5543 1
O O13 1 0.7806 0.2194 0.7500 1
O O14 1 0.0478 0.9522 0.8849 1
O O15 1 0.3125 0.6875 0.9457 1
] |
mp_20 | mp-1222010 | MgTi(BiO3)2 | data_[Mg1Ti1Bi2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7274]
_cell_length_b [5.7274]
_cell_length_c [5.7274]
_cell_angle_alpha [58.8822]
_cell_angle_beta [58.8822]
_cell_angle_gamma [58.8822]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgTi(BiO3)2]
_chemical_formula_sum '[Mg1 Ti1 Bi2 O6]'
_cell_volume [129.4618]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Mg Mg0 1 0.7862 0.7862 0.7862 1
Ti Ti1 1 0.2850 0.2850 0.2850 1
Bi Bi2 1 0.5033 0.5033 0.5033 1
Bi Bi3 1 0.0105 0.0105 0.0105 1
O O4 1 0.1214 0.9873 0.5591 1
O O5 1 0.5591 0.1214 0.9873 1
O O6 1 0.9873 0.5591 0.1214 1
O O7 1 0.0822 0.4548 0.6233 1
O O8 1 0.6233 0.0822 0.4548 1
O O9 1 0.4548 0.6233 0.0822 1
] |
mp_20 | mp-3950 | ErInCu | data_[Er3In3Cu3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.4021]
_cell_length_b [7.4021]
_cell_length_c [3.9478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErInCu]
_chemical_formula_sum '[Er3 In3 Cu3]'
_cell_volume [187.3230]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Er Er0 1 0.0000 0.5892 0.5000 1
Er Er1 1 0.4108 0.4108 0.5000 1
Er Er2 1 0.5892 0.0000 0.5000 1
In In3 1 0.7452 0.7452 0.0000 1
In In4 1 0.0000 0.2548 0.0000 1
In In5 1 0.2548 0.0000 0.0000 1
Cu Cu6 1 0.3333 0.6667 0.0000 1
Cu Cu7 1 0.0000 0.0000 0.5000 1
Cu Cu8 1 0.6667 0.3333 0.0000 1
] |
mp_20 | mp-4899 | GaAgTe2 | data_[Ga2Ag2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.6594]
_cell_length_b [7.6594]
_cell_length_c [7.6594]
_cell_angle_alpha [130.4982]
_cell_angle_beta [130.4982]
_cell_angle_gamma [72.6115]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GaAgTe2]
_chemical_formula_sum '[Ga2 Ag2 Te4]'
_cell_volume [253.8996]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ga Ga0 1 0.5000 0.5000 0.0000 1
Ga Ga1 1 0.2500 0.7500 0.5000 1
Ag Ag2 1 0.0000 0.0000 0.0000 1
Ag Ag3 1 0.7500 0.2500 0.5000 1
Te Te4 1 0.1418 0.1250 0.5168 1
Te Te5 1 0.8750 0.3918 0.0168 1
Te Te6 1 0.3750 0.8582 0.9832 1
Te Te7 1 0.6082 0.6250 0.4832 1
] |
mp_20 | mp-1184712 | GeAu3 | data_[Ge2Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7602]
_cell_length_b [5.7602]
_cell_length_c [5.1632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GeAu3]
_chemical_formula_sum '[Ge2 Au6]'
_cell_volume [148.3630]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ge Ge0 1 0.3333 0.6667 0.7500 1
Ge Ge1 1 0.6667 0.3333 0.2500 1
Au Au2 1 0.1663 0.3327 0.2500 1
Au Au3 1 0.6673 0.8337 0.2500 1
Au Au4 1 0.1663 0.8337 0.2500 1
Au Au5 1 0.8337 0.6673 0.7500 1
Au Au6 1 0.3327 0.1663 0.7500 1
Au Au7 1 0.8337 0.1663 0.7500 1
] |
mp_20 | mp-12837 | Er3FeSi3 | data_[Er6Fe2Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5989]
_cell_length_b [5.5989]
_cell_length_c [13.3949]
_cell_angle_alpha [70.4241]
_cell_angle_beta [70.4241]
_cell_angle_gamma [43.3058]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Er3FeSi3]
_chemical_formula_sum '[Er6 Fe2 Si6]'
_cell_volume [268.6372]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Er Er0 1 0.7485 0.7485 0.7701 1
Er Er1 1 0.2515 0.2515 0.2299 1
Er Er2 1 0.5238 0.5238 0.6205 1
Er Er3 1 0.4762 0.4762 0.3795 1
Er Er4 1 0.3989 0.3989 0.9192 1
Er Er5 1 0.6011 0.6011 0.0808 1
Fe Fe6 1 0.7531 0.7531 0.4154 1
Fe Fe7 1 0.2469 0.2469 0.5846 1
Si Si8 1 0.1440 0.1440 0.4566 1
Si Si9 1 0.8560 0.8560 0.5434 1
Si Si10 1 0.1140 0.1140 0.9246 1
Si Si11 1 0.8860 0.8860 0.0754 1
Si Si12 1 0.0548 0.0548 0.7579 1
Si Si13 1 0.9452 0.9452 0.2421 1
] |
mp_20 | mp-10287 | RbMnTe2 | data_[Rb1Mn1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.0114]
_cell_length_b [8.0114]
_cell_length_c [8.0114]
_cell_angle_alpha [148.1703]
_cell_angle_beta [148.1703]
_cell_angle_gamma [45.6341]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbMnTe2]
_chemical_formula_sum '[Rb1 Mn1 Te2]'
_cell_volume [142.5502]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Rb Rb0 1 0.0000 0.0000 0.0000 1
Mn Mn1 1 0.7500 0.2500 0.5000 1
Te Te2 1 0.3500 0.3500 0.0000 1
Te Te3 1 0.6500 0.6500 0.0000 1
] |
mp_20 | mp-1068398 | Eu(GeAu)2 | data_[Eu1Ge2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1463]
_cell_length_b [6.1463]
_cell_length_c [6.1463]
_cell_angle_alpha [136.8028]
_cell_angle_beta [136.8028]
_cell_angle_gamma [62.7416]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Eu(GeAu)2]
_chemical_formula_sum '[Eu1 Ge2 Au2]'
_cell_volume [107.4462]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Eu Eu0 1 0.0000 0.0000 0.0000 1
Ge Ge1 1 0.6185 0.6185 0.0000 1
Ge Ge2 1 0.3815 0.3815 0.0000 1
Au Au3 1 0.7500 0.2500 0.5000 1
Au Au4 1 0.2500 0.7500 0.5000 1
] |
mp_20 | mp-21446 | BaPb3 | data_[Ba3Pb9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.7584]
_cell_length_b [9.7584]
_cell_length_c [9.7584]
_cell_angle_alpha [44.8171]
_cell_angle_beta [44.8171]
_cell_angle_gamma [44.8171]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaPb3]
_chemical_formula_sum '[Ba3 Pb9]'
_cell_volume [420.0331]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ba Ba0 1 0.7826 0.7826 0.7826 1
Ba Ba1 1 0.2174 0.2174 0.2174 1
Ba Ba2 1 0.0000 0.0000 0.0000 1
Pb Pb3 1 0.2979 0.7342 0.2979 1
Pb Pb4 1 0.7342 0.2979 0.2979 1
Pb Pb5 1 0.2979 0.2979 0.7342 1
Pb Pb6 1 0.5000 0.5000 0.0000 1
Pb Pb7 1 0.5000 0.0000 0.5000 1
Pb Pb8 1 0.0000 0.5000 0.5000 1
Pb Pb9 1 0.7021 0.2658 0.7021 1
Pb Pb10 1 0.7021 0.7021 0.2658 1
Pb Pb11 1 0.2658 0.7021 0.7021 1
] |
mp_20 | mp-760432 | Cu2O3 | data_[Cu4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.6928]
_cell_length_b [6.2272]
_cell_length_c [5.1878]
_cell_angle_alpha [84.2160]
_cell_angle_beta [53.6450]
_cell_angle_gamma [42.1391]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2O3]
_chemical_formula_sum '[Cu4 O6]'
_cell_volume [104.6130]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Cu Cu0 1 0.4175 0.1767 0.8128 1
Cu Cu1 1 0.0733 0.8325 0.6570 1
Cu Cu2 1 0.4372 0.6570 0.8325 1
Cu Cu3 1 0.5930 0.8128 0.1767 1
O O4 1 0.8226 0.6774 0.6774 1
O O5 1 0.9439 0.7189 0.0240 1
O O6 1 0.5311 0.3061 0.9367 1
O O7 1 0.5726 0.4274 0.4274 1
O O8 1 0.2260 0.9367 0.3061 1
O O9 1 0.3133 0.0240 0.7189 1
] |
mp_20 | mp-1187798 | Y3Ho | data_[Y6Ho2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.2366]
_cell_length_b [7.2366]
_cell_length_c [5.7555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y3Ho]
_chemical_formula_sum '[Y6 Ho2]'
_cell_volume [261.0208]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Y Y0 1 0.1674 0.3348 0.2500 1
Y Y1 1 0.6652 0.8326 0.2500 1
Y Y2 1 0.1674 0.8326 0.2500 1
Y Y3 1 0.8326 0.6652 0.7500 1
Y Y4 1 0.3348 0.1674 0.7500 1
Y Y5 1 0.8326 0.1674 0.7500 1
Ho Ho6 1 0.3333 0.6667 0.7500 1
Ho Ho7 1 0.6667 0.3333 0.2500 1
] |
mp_20 | mp-1220682 | NaYF4 | data_[Na1Y1F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8410]
_cell_length_b [3.8410]
_cell_length_c [5.5530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaYF4]
_chemical_formula_sum '[Na1 Y1 F4]'
_cell_volume [81.9229]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Na Na0 1 0.0000 0.0000 0.0000 1
Y Y1 1 0.5000 0.5000 0.5000 1
F F2 1 0.5000 0.0000 0.7303 1
F F3 1 0.0000 0.5000 0.2697 1
F F4 1 0.5000 0.0000 0.2697 1
F F5 1 0.0000 0.5000 0.7303 1
] |
mp_20 | mp-1215365 | Zr5AlNi4 | data_[Zr10Al2Ni8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.2403]
_cell_length_b [7.2403]
_cell_length_c [6.6126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr5AlNi4]
_chemical_formula_sum '[Zr10 Al2 Ni8]'
_cell_volume [346.6396]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Zr Zr0 1 0.3204 0.8204 0.2500 1
Zr Zr1 1 0.6796 0.1796 0.2500 1
Zr Zr2 1 0.1796 0.3204 0.7500 1
Zr Zr3 1 0.8204 0.6796 0.7500 1
Zr Zr4 1 0.8387 0.6613 0.2500 1
Zr Zr5 1 0.1613 0.3387 0.2500 1
Zr Zr6 1 0.6613 0.1613 0.7500 1
Zr Zr7 1 0.3387 0.8387 0.7500 1
Zr Zr8 1 0.0000 0.0000 0.0000 1
Zr Zr9 1 0.5000 0.5000 0.5000 1
Al Al10 1 0.0000 0.0000 0.5000 1
Al Al11 1 0.5000 0.5000 0.0000 1
Ni Ni12 1 0.1248 0.6246 0.9761 1
Ni Ni13 1 0.8752 0.3755 0.9761 1
Ni Ni14 1 0.3752 0.1245 0.4761 1
Ni Ni15 1 0.6248 0.8754 0.4761 1
Ni Ni16 1 0.8754 0.3752 0.5239 1
Ni Ni17 1 0.1245 0.6248 0.5239 1
Ni Ni18 1 0.6246 0.8752 0.0239 1
Ni Ni19 1 0.3755 0.1248 0.0239 1
] |
mp_20 | mp-755013 | Li5TaO5 | data_[Li5Ta1O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3343]
_cell_length_b [5.3343]
_cell_length_c [5.8805]
_cell_angle_alpha [72.6335]
_cell_angle_beta [72.6335]
_cell_angle_gamma [44.4017]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5TaO5]
_chemical_formula_sum '[Li5 Ta1 O5]'
_cell_volume [110.8266]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Li Li0 1 0.7139 0.7139 0.6554 1
Li Li1 1 0.6923 0.6923 0.1411 1
Li Li2 1 0.0000 0.0000 0.5000 1
Li Li3 1 0.3077 0.3077 0.8589 1
Li Li4 1 0.2861 0.2861 0.3446 1
Ta Ta5 1 0.0000 0.0000 0.0000 1
O O6 1 0.8558 0.8558 0.8259 1
O O7 1 0.8431 0.8431 0.3164 1
O O8 1 0.5000 0.5000 0.0000 1
O O9 1 0.1569 0.1569 0.6836 1
O O10 1 0.1442 0.1442 0.1741 1
] |
mp_20 | mp-1220611 | Nb3V5(B2Ir)4 | data_[Nb3V5B8Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.2168]
_cell_length_b [7.3184]
_cell_length_c [9.3589]
_cell_angle_alpha [89.8605]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb3V5(B2Ir)4]
_chemical_formula_sum '[Nb3 V5 B8 Ir4]'
_cell_volume [220.3235]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Nb Nb0 1 0.5000 0.3219 0.1290 1
Nb Nb1 1 0.5000 0.6777 0.8704 1
Nb Nb2 1 0.0000 0.8231 0.3722 1
V V3 1 0.0000 0.1852 0.6304 1
V V4 1 0.5000 0.0722 0.8608 1
V V5 1 0.5000 0.9310 0.1346 1
V V6 1 0.0000 0.5691 0.6349 1
V V7 1 0.0000 0.4281 0.3661 1
B B8 1 0.5000 0.3821 0.5398 1
B B9 1 0.5000 0.6089 0.4635 1
B B10 1 0.0000 0.8905 0.9602 1
B B11 1 0.0000 0.1107 0.0371 1
B B12 1 0.5000 0.3725 0.7293 1
B B13 1 0.5000 0.6178 0.2695 1
B B14 1 0.0000 0.8839 0.7656 1
B B15 1 0.0000 0.1196 0.2341 1
Ir Ir16 1 0.5000 0.8736 0.6093 1
Ir Ir17 1 0.5000 0.1345 0.3961 1
Ir Ir18 1 0.0000 0.3642 0.8874 1
Ir Ir19 1 0.0000 0.6336 0.1096 1
] |
mp_20 | mp-1518460 | BaNdEuNbO6 | data_[Ba2Nd2Eu2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Eu 1.2000 1.8500 1.1985
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0516]
_cell_length_b [6.1113]
_cell_length_c [8.6009]
_cell_angle_alpha [90.5038]
_cell_angle_beta [89.6274]
_cell_angle_gamma [89.7078]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaNdEuNbO6]
_chemical_formula_sum '[Ba2 Nd2 Eu2 Nb2 O12]'
_cell_volume [318.0684]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ba Ba0 1 0.9922 0.0316 0.2500 1
Ba Ba1 1 0.0078 0.9684 0.7500 1
Nd Nd2 1 0.5000 -0.0000 -0.0000 1
Nd Nd3 1 0.0000 0.5000 0.5000 1
Eu Eu4 1 0.5081 0.5396 0.2516 1
Eu Eu5 1 0.4919 0.4604 0.7484 1
Nb Nb6 1 0.0000 0.5000 -0.0000 1
Nb Nb7 1 0.5000 -0.0000 0.5000 1
O O8 1 0.1952 0.2333 0.9581 1
O O9 1 0.3143 0.7236 0.5444 1
O O10 1 0.8048 0.7667 0.0419 1
O O11 1 0.6857 0.2764 0.4556 1
O O12 1 0.2725 0.6894 0.9542 1
O O13 1 0.2345 0.1983 0.5393 1
O O14 1 0.7275 0.3106 0.0458 1
O O15 1 0.7655 0.8017 0.4607 1
O O16 1 0.4301 0.9708 0.2689 1
O O17 1 0.0910 0.4888 0.2303 1
O O18 1 0.5699 0.0292 0.7311 1
O O19 1 0.9090 0.5112 0.7697 1
] |
mp_20 | mp-1112000 | Cs2ScTlCl6 | data_[Cs2Sc1Tl1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.9237]
_cell_length_b [7.9237]
_cell_length_c [7.9237]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2ScTlCl6]
_chemical_formula_sum '[Cs2 Sc1 Tl1 Cl6]'
_cell_volume [351.7783]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Cs Cs0 1 0.7500 0.7500 0.7500 1
Cs Cs1 1 0.2500 0.2500 0.2500 1
Sc Sc2 1 0.0000 0.0000 0.0000 1
Tl Tl3 1 0.5000 0.5000 0.5000 1
Cl Cl4 1 0.7764 0.2236 0.2236 1
Cl Cl5 1 0.2236 0.2236 0.7764 1
Cl Cl6 1 0.2236 0.7764 0.7764 1
Cl Cl7 1 0.2236 0.7764 0.2236 1
Cl Cl8 1 0.7764 0.2236 0.7764 1
Cl Cl9 1 0.7764 0.7764 0.2236 1
] |
mp_20 | mp-1205569 | Ba2UInO6 | data_[Ba2U1In1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1298]
_cell_length_b [6.1298]
_cell_length_c [6.1298]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2UInO6]
_chemical_formula_sum '[Ba2 U1 In1 O6]'
_cell_volume [162.8634]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ba Ba0 1 0.2500 0.2500 0.2500 1
Ba Ba1 1 0.7500 0.7500 0.7500 1
U U2 1 0.0000 0.0000 0.0000 1
In In3 1 0.5000 0.5000 0.5000 1
O O4 1 0.7525 0.2475 0.2475 1
O O5 1 0.2475 0.7525 0.7525 1
O O6 1 0.2475 0.7525 0.2475 1
O O7 1 0.7525 0.2475 0.7525 1
O O8 1 0.2475 0.2475 0.7525 1
O O9 1 0.7525 0.7525 0.2475 1
] |
mp_20 | mp-3338 | NaGaO2 | data_[Na4Ga4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3896]
_cell_length_b [5.6138]
_cell_length_c [7.2377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaGaO2]
_chemical_formula_sum '[Na4 Ga4 O8]'
_cell_volume [218.9841]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Na Na0 1 0.0131 0.0703 0.6226 1
Na Na1 1 0.5131 0.4297 0.1226 1
Na Na2 1 0.5131 0.9297 0.3774 1
Na Na3 1 0.0131 0.5703 0.8774 1
Ga Ga4 1 0.9996 0.0630 0.1261 1
Ga Ga5 1 0.4996 0.9370 0.8739 1
Ga Ga6 1 0.4996 0.4370 0.6261 1
Ga Ga7 1 0.9996 0.5630 0.3739 1
O O8 1 0.1561 0.4595 0.5888 1
O O9 1 0.6561 0.5405 0.4112 1
O O10 1 0.6561 0.0405 0.0888 1
O O11 1 0.1561 0.9595 0.9112 1
O O12 1 0.0806 0.8851 0.3369 1
O O13 1 0.0806 0.3851 0.1631 1
O O14 1 0.5806 0.6149 0.8369 1
O O15 1 0.5806 0.1149 0.6631 1
] |
mp_20 | mp-22341 | PrFeO3 | data_[Pr4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5383]
_cell_length_b [5.6972]
_cell_length_c [7.9027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PrFeO3]
_chemical_formula_sum '[Pr4 Fe4 O12]'
_cell_volume [249.3532]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Pr Pr0 1 0.0129 0.9478 0.7500 1
Pr Pr1 1 0.5129 0.5522 0.2500 1
Pr Pr2 1 0.4871 0.4478 0.7500 1
Pr Pr3 1 0.9871 0.0522 0.2500 1
Fe Fe4 1 0.0000 0.5000 0.5000 1
Fe Fe5 1 0.5000 0.0000 0.5000 1
Fe Fe6 1 0.5000 0.0000 0.0000 1
Fe Fe7 1 0.0000 0.5000 0.0000 1
O O8 1 0.7063 0.2939 0.4518 1
O O9 1 0.2063 0.2061 0.5482 1
O O10 1 0.7937 0.7939 0.0482 1
O O11 1 0.2937 0.7061 0.9518 1
O O12 1 0.2937 0.7061 0.5482 1
O O13 1 0.7937 0.7939 0.4518 1
O O14 1 0.2063 0.2061 0.9518 1
O O15 1 0.7063 0.2939 0.0482 1
O O16 1 0.0903 0.4741 0.2500 1
O O17 1 0.5903 0.0259 0.7500 1
O O18 1 0.4097 0.9741 0.2500 1
O O19 1 0.9097 0.5259 0.7500 1
] |
mp_20 | mp-28613 | LiBPt3 | data_[Li3B3Pt9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.3362]
_cell_length_b [9.3362]
_cell_length_c [2.8059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiBPt3]
_chemical_formula_sum '[Li3 B3 Pt9]'
_cell_volume [211.8045]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Li Li0 1 0.0000 0.3623 0.0000 1
Li Li1 1 0.6377 0.6377 0.0000 1
Li Li2 1 0.3623 0.0000 0.0000 1
B B3 1 0.0000 0.0000 0.5000 1
B B4 1 0.6667 0.3333 0.0000 1
B B5 1 0.3333 0.6667 0.0000 1
Pt Pt6 1 0.6817 0.1653 0.5000 1
Pt Pt7 1 0.4837 0.3183 0.5000 1
Pt Pt8 1 0.8347 0.5163 0.5000 1
Pt Pt9 1 0.1653 0.6817 0.5000 1
Pt Pt10 1 0.3183 0.4837 0.5000 1
Pt Pt11 1 0.5163 0.8347 0.5000 1
Pt Pt12 1 0.0000 0.8227 0.0000 1
Pt Pt13 1 0.1773 0.1773 0.0000 1
Pt Pt14 1 0.8227 0.0000 0.0000 1
] |
mp_20 | mp-37692 | Li3RuO4 | data_[Li6Ru2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9407]
_cell_length_b [5.1310]
_cell_length_c [5.1821]
_cell_angle_alpha [69.9176]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3RuO4]
_chemical_formula_sum '[Li6 Ru2 O8]'
_cell_volume [148.3544]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Li Li0 1 0.8676 0.7500 0.5000 1
Li Li1 1 0.3910 0.7500 0.5000 1
Li Li2 1 0.6213 0.7500 0.0000 1
Li Li3 1 0.6090 0.2500 0.5000 1
Li Li4 1 0.1324 0.2500 0.5000 1
Li Li5 1 0.3787 0.2500 0.0000 1
Ru Ru6 1 0.8573 0.2500 0.0000 1
Ru Ru7 1 0.1427 0.7500 0.0000 1
O O8 1 0.8868 0.0049 0.7731 1
O O9 1 0.1132 0.5049 0.7731 1
O O10 1 0.3602 0.5177 0.2417 1
O O11 1 0.3602 0.9823 0.7583 1
O O12 1 0.6398 0.0177 0.2417 1
O O13 1 0.6398 0.4823 0.7583 1
O O14 1 0.8868 0.4951 0.2269 1
O O15 1 0.1132 0.9951 0.2269 1
] |
mp_20 | mp-1087496 | NpCuPO | data_[Np2Cu2P2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.7694]
_cell_length_b [3.7694]
_cell_length_c [8.1903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NpCuPO]
_chemical_formula_sum '[Np2 Cu2 P2 O2]'
_cell_volume [116.3672]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Np Np0 1 0.0000 0.5000 0.3402 1
Np Np1 1 0.5000 0.0000 0.6598 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
Cu Cu3 1 0.5000 0.5000 0.0000 1
P P4 1 0.0000 0.5000 0.8237 1
P P5 1 0.5000 0.0000 0.1763 1
O O6 1 0.0000 0.0000 0.5000 1
O O7 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-18014 | Th7Fe3 | data_[Th14Fe6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.6833]
_cell_length_b [9.6833]
_cell_length_c [6.2341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Th7Fe3]
_chemical_formula_sum '[Th14 Fe6]'
_cell_volume [506.2325]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Th Th0 1 0.3333 0.6667 0.0309 1
Th Th1 1 0.6667 0.3333 0.5309 1
Th Th2 1 0.1249 0.8751 0.2499 1
Th Th3 1 0.2498 0.1249 0.7499 1
Th Th4 1 0.8751 0.7502 0.7499 1
Th Th5 1 0.1249 0.2498 0.2499 1
Th Th6 1 0.7502 0.8751 0.2499 1
Th Th7 1 0.8751 0.1249 0.7499 1
Th Th8 1 0.5421 0.4579 0.0567 1
Th Th9 1 0.0843 0.5421 0.5567 1
Th Th10 1 0.4579 0.9157 0.5567 1
Th Th11 1 0.5421 0.0843 0.0567 1
Th Th12 1 0.9157 0.4579 0.0567 1
Th Th13 1 0.4579 0.5421 0.5567 1
Fe Fe14 1 0.8152 0.1848 0.2931 1
Fe Fe15 1 0.6305 0.8152 0.7931 1
Fe Fe16 1 0.1848 0.3695 0.7931 1
Fe Fe17 1 0.8152 0.6305 0.2931 1
Fe Fe18 1 0.3695 0.1848 0.2931 1
Fe Fe19 1 0.1848 0.8152 0.7931 1
] |
mp_20 | mp-1206830 | Cs(CoAs)2 | data_[Cs1Co2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.9828]
_cell_length_b [7.9828]
_cell_length_c [7.9828]
_cell_angle_alpha [152.2438]
_cell_angle_beta [152.2438]
_cell_angle_gamma [39.6574]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs(CoAs)2]
_chemical_formula_sum '[Cs1 Co2 As2]'
_cell_volume [110.1241]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Co Co1 1 0.7500 0.2500 0.5000 1
Co Co2 1 0.2500 0.7500 0.5000 1
As As3 1 0.3362 0.3362 0.0000 1
As As4 1 0.6638 0.6638 0.0000 1
] |
mp_20 | mp-1218500 | Sr3LaMn4O12 | data_[Sr3La1Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5151]
_cell_length_b [5.4791]
_cell_length_c [7.8188]
_cell_angle_alpha [90.5853]
_cell_angle_beta [90.0009]
_cell_angle_gamma [89.9429]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr3LaMn4O12]
_chemical_formula_sum '[Sr3 La1 Mn4 O12]'
_cell_volume [236.2537]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Sr Sr0 1 0.9999 0.5001 0.2500 1
Sr Sr1 1 0.5010 0.0000 0.7500 1
Sr Sr2 1 0.9970 0.5000 0.7500 1
La La3 1 0.5029 0.9999 0.2501 1
Mn Mn4 1 0.0003 0.0004 0.5016 1
Mn Mn5 1 0.5001 0.4997 0.9984 1
Mn Mn6 1 0.0002 0.9996 0.9983 1
Mn Mn7 1 0.5002 0.5003 0.5016 1
O O8 1 0.7257 0.2257 0.5126 1
O O9 1 0.2350 0.7351 0.0250 1
O O10 1 0.2350 0.2648 0.4751 1
O O11 1 0.7258 0.7742 0.9876 1
O O12 1 0.0373 1.0000 0.7500 1
O O13 1 0.5351 0.4999 0.2500 1
O O14 1 0.7690 0.7310 0.5159 1
O O15 1 0.2746 0.2254 0.0261 1
O O16 1 0.9564 0.0001 0.2500 1
O O17 1 0.4610 0.5000 0.7500 1
O O18 1 0.2746 0.7747 0.4739 1
O O19 1 0.7690 0.2691 0.9839 1
] |
mp_20 | mp-1091399 | O2 | data_[O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2625]
_cell_length_b [4.2625]
_cell_length_c [8.9803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [O2]
_chemical_formula_sum '[O8]'
_cell_volume [163.1633]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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 O0 1 0.5475 0.3635 0.5299 1
O O1 1 0.4525 0.6365 0.0299 1
O O2 1 0.8635 0.9525 0.2799 1
O O3 1 0.1365 0.0475 0.7799 1
O O4 1 0.6365 0.4525 0.9701 1
O O5 1 0.3635 0.5475 0.4701 1
O O6 1 0.9525 0.8635 0.7201 1
O O7 1 0.0475 0.1365 0.2201 1
] |
mp_20 | mp-1076534 | RbTaO3 | data_[Rb1Ta1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0712]
_cell_length_b [4.0712]
_cell_length_c [4.0712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbTaO3]
_chemical_formula_sum '[Rb1 Ta1 O3]'
_cell_volume [67.4798]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Ta Ta1 1 0.0000 0.0000 0.0000 1
O O2 1 0.5000 0.0000 0.0000 1
O O3 1 0.0000 0.5000 0.0000 1
O O4 1 0.0000 0.0000 0.5000 1
] |
mp_20 | mp-752971 | Li4VO4F | data_[Li8V2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.4124]
_cell_length_b [5.1334]
_cell_length_c [5.5487]
_cell_angle_alpha [63.3073]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4VO4F]
_chemical_formula_sum '[Li8 V2 O8 F2]'
_cell_volume [239.5277]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Li Li0 1 0.5225 0.5702 0.1175 1
Li Li1 1 0.7513 0.3988 0.4644 1
Li Li2 1 0.4959 0.1922 0.6515 1
Li Li3 1 0.0422 0.2589 0.4299 1
Li Li4 1 0.5422 0.7411 0.5701 1
Li Li5 1 0.9959 0.8078 0.3485 1
Li Li6 1 0.2513 0.6012 0.5356 1
Li Li7 1 0.0225 0.4298 0.8825 1
V V8 1 0.2180 0.8757 0.8850 1
V V9 1 0.7180 0.1243 0.1150 1
O O10 1 0.1458 0.6338 0.1977 1
O O11 1 0.7007 0.7741 0.1531 1
O O12 1 0.6129 0.1513 0.3639 1
O O13 1 0.8950 0.1859 0.1816 1
O O14 1 0.3950 0.8141 0.8184 1
O O15 1 0.1129 0.8487 0.6361 1
O O16 1 0.2007 0.2259 0.8469 1
O O17 1 0.6458 0.3662 0.8023 1
F F18 1 0.4275 0.5625 0.4182 1
F F19 1 0.9275 0.4375 0.5818 1
] |
mp_20 | mp-1209923 | Nd(Ga2Fe)4 | data_[Nd1Ga8Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.7118]
_cell_length_b [6.7118]
_cell_length_c [6.7118]
_cell_angle_alpha [98.2478]
_cell_angle_beta [98.2478]
_cell_angle_gamma [135.4870]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd(Ga2Fe)4]
_chemical_formula_sum '[Nd1 Ga8 Fe4]'
_cell_volume [196.1832]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Nd Nd0 1 0.0000 0.0000 0.0000 1
Ga Ga1 1 0.3406 0.0000 0.3406 1
Ga Ga2 1 0.6594 0.0000 0.6594 1
Ga Ga3 1 0.0000 0.3406 0.3406 1
Ga Ga4 1 0.0000 0.6594 0.6594 1
Ga Ga5 1 0.2762 0.5000 0.7762 1
Ga Ga6 1 0.7238 0.5000 0.2238 1
Ga Ga7 1 0.5000 0.2762 0.7762 1
Ga Ga8 1 0.5000 0.7238 0.2238 1
Fe Fe9 1 0.5000 0.5000 0.5000 1
Fe Fe10 1 0.0000 0.0000 0.5000 1
Fe Fe11 1 0.0000 0.5000 0.0000 1
Fe Fe12 1 0.5000 0.0000 0.0000 1
] |
mp_20 | mp-1206401 | LaRh3C | data_[La1Rh3C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2669]
_cell_length_b [4.2669]
_cell_length_c [4.2669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaRh3C]
_chemical_formula_sum '[La1 Rh3 C1]'
_cell_volume [77.6875]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
La La0 1 0.5000 0.5000 0.5000 1
Rh Rh1 1 0.5000 0.0000 0.0000 1
Rh Rh2 1 0.0000 0.5000 0.0000 1
Rh Rh3 1 0.0000 0.0000 0.5000 1
C C4 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-21232 | TmInRh | data_[Tm3In3Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.4921]
_cell_length_b [7.4921]
_cell_length_c [3.8910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TmInRh]
_chemical_formula_sum '[Tm3 In3 Rh3]'
_cell_volume [189.1460]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Tm Tm0 1 0.0000 0.4045 0.5000 1
Tm Tm1 1 0.5955 0.5955 0.5000 1
Tm Tm2 1 0.4045 0.0000 0.5000 1
In In3 1 0.2597 0.2597 0.0000 1
In In4 1 0.0000 0.7403 0.0000 1
In In5 1 0.7403 0.0000 0.0000 1
Rh Rh6 1 0.3333 0.6667 0.0000 1
Rh Rh7 1 0.0000 0.0000 0.5000 1
Rh Rh8 1 0.6667 0.3333 0.0000 1
] |
mp_20 | mp-1226466 | CeYRh4 | data_[Ce1Y1Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3691]
_cell_length_b [5.3691]
_cell_length_c [5.3691]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CeYRh4]
_chemical_formula_sum '[Ce1 Y1 Rh4]'
_cell_volume [109.4427]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Ce Ce0 1 0.2500 0.2500 0.2500 1
Y Y1 1 0.0000 0.0000 0.0000 1
Rh Rh2 1 0.6252 0.6252 0.1245 1
Rh Rh3 1 0.6252 0.1245 0.6252 1
Rh Rh4 1 0.1245 0.6252 0.6252 1
Rh Rh5 1 0.6252 0.6252 0.6252 1
] |
mp_20 | mp-1217257 | TePtSe | data_[Te1Pt1Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9585]
_cell_length_b [3.9585]
_cell_length_c [5.2954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TePtSe]
_chemical_formula_sum '[Te1 Pt1 Se1]'
_cell_volume [71.8610]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Te Te0 1 0.0000 0.0000 0.2544 1
Pt Pt1 1 0.3333 0.6667 0.9923 1
Se Se2 1 0.6667 0.3333 0.7532 1
] |
mp_20 | mp-28253 | LiBiO2 | data_[Li4Bi4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.9802]
_cell_length_b [9.9802]
_cell_length_c [9.9802]
_cell_angle_alpha [152.3986]
_cell_angle_beta [148.9069]
_cell_angle_gamma [42.0534]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiBiO2]
_chemical_formula_sum '[Li4 Bi4 O8]'
_cell_volume [237.2962]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Li Li0 1 0.2497 0.9997 0.7500 1
Li Li1 1 0.7503 0.5003 0.7500 1
Li Li2 1 0.7503 0.0003 0.2500 1
Li Li3 1 0.2497 0.4997 0.2500 1
Bi Bi4 1 0.3298 0.0903 0.2395 1
Bi Bi5 1 0.6702 0.9097 0.7605 1
Bi Bi6 1 0.1491 0.4097 0.7395 1
Bi Bi7 1 0.8509 0.5903 0.2605 1
O O8 1 0.4526 0.2018 0.2507 1
O O9 1 0.5474 0.7982 0.7493 1
O O10 1 0.0489 0.2982 0.7507 1
O O11 1 0.9511 0.7018 0.2493 1
O O12 1 0.9193 0.0813 0.8379 1
O O13 1 0.0807 0.9187 0.1621 1
O O14 1 0.7566 0.4187 0.3379 1
O O15 1 0.2434 0.5813 0.6621 1
] |
mp_20 | mp-1102542 | Hf4NiP | data_[Hf8Ni2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4255]
_cell_length_b [6.4255]
_cell_length_c [5.2404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hf4NiP]
_chemical_formula_sum '[Hf8 Ni2 P2]'
_cell_volume [216.3620]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '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
[
Hf Hf0 1 0.1576 0.6621 0.5000 1
Hf Hf1 1 0.8424 0.3379 0.5000 1
Hf Hf2 1 0.6621 0.8424 0.5000 1
Hf Hf3 1 0.3379 0.1576 0.5000 1
Hf Hf4 1 0.1576 0.3379 0.0000 1
Hf Hf5 1 0.8424 0.6621 0.0000 1
Hf Hf6 1 0.6621 0.1576 0.0000 1
Hf Hf7 1 0.3379 0.8424 0.0000 1
Ni Ni8 1 0.0000 0.0000 0.2500 1
Ni Ni9 1 0.0000 0.0000 0.7500 1
P P10 1 0.5000 0.5000 0.2500 1
P P11 1 0.5000 0.5000 0.7500 1
] |
Subsets and Splits