Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | Hg(OF)2 | data_[Hg4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [9.0250]
_cell_length_b [5.4348]
_cell_length_c [5.2802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Hg(OF)2]
_chemical_formula_sum '[Hg4 O8 F8]'
_cell_volume [258.9887]
_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
[
Hg Hg0 4 0.0000 0.2376 0.2500 1
O O1 8 0.1341 0.1083 0.9075 1
F F2 8 0.1349 0.3939 0.6056 1
] | 0.175 | 0.0981 |
MP | Mn2Ni3P6WO24 | data_[Mn6Ni9P18W3O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7230]
_cell_length_b [8.7230]
_cell_length_c [21.1101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn2Ni3P6WO24]
_chemical_formula_sum '[Mn6 Ni9 P18 W3 O72]'
_cell_volume [1391.0890]
_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
[
Mn Mn0 3 0.0000 0.0000 0.0087 1
Mn Mn1 3 0.0000 0.0000 0.5009 1
Ni Ni2 3 0.0000 0.0000 0.1454 1
Ni Ni3 3 0.0000 0.0000 0.3575 1
Ni Ni4 3 0.0000 0.0000 0.6432 1
P P5 9 0.0070 0.7127 0.2494 1
P P6 9 0.0380 0.3682 0.4145 1
W W7 3 0.0000 0.0000 0.8574 1
O O8 9 0.0081 0.8309 0.9183 1
O O9 9 0.0100 0.1883 0.8085 1
O O10 9 0.0293 0.1903 0.4284 1
O O11 9 0.1337 0.6741 0.9776 1
O O12 9 0.1338 0.6679 0.8552 1
O O13 9 0.1388 0.4622 0.3557 1
O O14 9 0.1631 0.4802 0.7453 1
O O15 9 0.1669 0.6813 0.2427 1
] | 0.041 | 0.0323 |
MP | Li2Ti2O5 | data_[Li8Ti8O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6076]
_cell_length_b [5.3164]
_cell_length_c [11.7229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Ti2O5]
_chemical_formula_sum '[Li8 Ti8 O20]'
_cell_volume [495.5507]
_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 4 0.0944 0.1576 0.8096 1
Li Li1 4 0.1013 0.6711 0.4847 1
Ti Ti2 4 0.2829 0.1671 0.6136 1
Ti Ti3 4 0.2967 0.6641 0.7867 1
O O4 4 0.1141 0.2139 0.9846 1
O O5 4 0.1311 0.7293 0.3285 1
O O6 4 0.2658 0.1791 0.2515 1
O O7 4 0.2663 0.6782 0.1379 1
O O8 4 0.4870 0.2295 0.6040 1
] | 3.718 | 0.5999 |
MP | LiCu4(PO4)3 | data_[Li2Cu8P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [7.3997]
_cell_length_b [7.7710]
_cell_length_c [9.5572]
_cell_angle_alpha [109.5323]
_cell_angle_beta [111.7095]
_cell_angle_gamma [92.4648]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCu4(PO4)3]
_chemical_formula_sum '[Li2 Cu8 P6 O24]'
_cell_volume [472.4071]
_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 2 0.3619 0.1444 0.3756 1
Cu Cu1 2 0.0153 0.7906 0.4528 1
Cu Cu2 2 0.2663 0.8950 0.9006 1
Cu Cu3 2 0.2686 0.5283 0.9213 1
Cu Cu4 2 0.2949 0.6074 0.2847 1
P P5 2 0.0193 0.2476 0.9403 1
P P6 2 0.3076 0.5476 0.6080 1
P P7 2 0.3914 0.1361 0.7437 1
O O8 2 0.0771 0.7398 0.2315 1
O O9 2 0.0975 0.0702 0.9265 1
O O10 2 0.1394 0.7443 0.9870 1
O O11 2 0.1688 0.0572 0.6225 1
O O12 2 0.1861 0.4243 0.0522 1
O O13 2 0.1889 0.3460 0.5082 1
O O14 2 0.2472 0.6734 0.5052 1
O O15 2 0.2586 0.6352 0.7605 1
O O16 2 0.4173 0.3373 0.8615 1
O O17 2 0.4534 0.0066 0.8418 1
O O18 2 0.4675 0.4383 0.3395 1
O O19 2 0.4771 0.8707 0.3503 1
] | 0.056 | 0.0412 |
MP | TeC2Se2(BrN2)2 | data_[Te2C4Se4Br4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2782]
_cell_length_b [7.3538]
_cell_length_c [11.3010]
_cell_angle_alpha [105.0587]
_cell_angle_beta [91.4240]
_cell_angle_gamma [91.1451]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TeC2Se2(BrN2)2]
_chemical_formula_sum '[Te2 C4 Se4 Br4 N8]'
_cell_volume [583.6829]
_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
[
Te Te0 2 0.1713 0.0822 0.1088 1
Se Se1 2 0.0168 0.6150 0.7438 1
Se Se2 2 0.0626 0.0635 0.3214 1
C C3 2 0.3133 0.1853 0.8177 1
C C4 2 0.3171 0.5503 0.3302 1
Br Br5 2 0.2730 0.2035 0.4831 1
Br Br6 2 0.3093 0.7516 0.9885 1
N N7 2 0.1400 0.5577 0.3461 1
N N8 2 0.1823 0.2594 0.8775 1
N N9 2 0.4415 0.1046 0.7570 1
N N10 2 0.4801 0.5546 0.3262 1
] | 0.033 | 0.0272 |
MP | Na2Mg2NiH6 | data_[Na8Mg8Ni4H24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3825]
_cell_length_b [8.4189]
_cell_length_c [5.4077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2Mg2NiH6]
_chemical_formula_sum '[Na8 Mg8 Ni4 H24]'
_cell_volume [518.2063]
_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 4 0.1085 0.7500 0.5472 1
Na Na1 4 0.1685 0.2500 0.5553 1
Mg Mg2 8 0.1279 0.0069 0.0602 1
Ni Ni3 4 0.0011 0.2500 0.9387 1
H H4 8 0.0220 0.1009 0.7636 1
H H5 8 0.2250 0.5061 0.3638 1
H H6 4 0.0962 0.2500 0.1518 1
H H7 4 0.1311 0.7500 0.9745 1
] | 1.714 | 0.4216 |
MP | VFeSbO6 | data_[V2Fe2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [4.6376]
_cell_length_b [4.6376]
_cell_length_c [9.2644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [VFeSbO6]
_chemical_formula_sum '[V2 Fe2 Sb2 O12]'
_cell_volume [199.2500]
_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
[
V V0 2 0.0000 0.0000 0.5008 1
Fe Fe1 2 0.0000 0.0000 0.1688 1
Sb Sb2 2 0.0000 0.0000 0.8338 1
O O3 4 0.1915 0.1915 0.6635 1
O O4 4 0.1941 0.1941 0.3369 1
O O5 4 0.2022 0.2022 0.9981 1
] | 0.202 | 0.109 |
MP | BaEr2ZnO5 | data_[Ba4Er8Zn4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3558]
_cell_length_b [5.7243]
_cell_length_c [7.0965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaEr2ZnO5]
_chemical_formula_sum '[Ba4 Er8 Zn4 O20]'
_cell_volume [501.9217]
_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
[
Ba Ba0 4 0.1017 0.7500 0.0781 1
Er Er1 4 0.0744 0.2500 0.4004 1
Er Er2 4 0.2081 0.7500 0.6193 1
Zn Zn3 4 0.1501 0.2500 0.8087 1
O O4 8 0.0662 0.0004 0.6621 1
O O5 8 0.2246 0.0006 0.3603 1
O O6 4 0.1012 0.2500 0.0779 1
] | 3.063 | 0.5532 |
MP | ZrTi2(PbO3)3 | data_[Zr1Ti2Pb3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.9900]
_cell_length_b [11.8610]
_cell_length_c [4.4924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ZrTi2(PbO3)3]
_chemical_formula_sum '[Zr1 Ti2 Pb3 O9]'
_cell_volume [212.6054]
_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 0.0000 0.0000 0.4636 1
Ti Ti1 2 0.0000 0.3379 0.4701 1
Pb Pb2 2 0.5000 0.1752 0.0221 1
Pb Pb3 1 0.5000 0.5000 0.0241 1
O O4 2 0.0000 0.1771 0.3692 1
O O5 2 0.0000 0.3371 0.8610 1
O O6 2 0.5000 0.3377 0.3756 1
O O7 1 0.0000 0.0000 0.9018 1
O O8 1 0.0000 0.5000 0.3656 1
O O9 1 0.5000 0.0000 0.3533 1
] | 2.083 | 0.4642 |
MP | NaAlAsO4F | data_[Na4Al4As4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6933]
_cell_length_b [8.6198]
_cell_length_c [7.1409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaAlAsO4F]
_chemical_formula_sum '[Na4 Al4 As4 O16 F4]'
_cell_volume [370.9649]
_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 4 0.0000 0.3286 0.7500 1
Al Al1 4 0.0000 0.0000 0.0000 1
As As2 4 0.0000 0.3135 0.2500 1
O O3 8 0.1015 0.2022 0.1099 1
O O4 8 0.2003 0.4371 0.4142 1
F F5 4 0.0000 0.0652 0.7500 1
] | 3.477 | 0.5836 |
MP | Na2CN2 | data_[Na4C2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.0553]
_cell_length_b [5.0113]
_cell_length_c [5.5842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2CN2]
_chemical_formula_sum '[Na4 C2 N4]'
_cell_volume [132.8964]
_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
[
Na Na0 4 0.1746 0.5000 0.3094 1
C C1 2 0.0000 0.0000 0.0000 1
N N2 4 0.1553 0.0000 0.2274 1
] | 3.024 | 0.5501 |
MP | Li2FeP2HO8 | data_[Li4Fe2P4H2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.2724]
_cell_length_b [7.5573]
_cell_length_c [7.8792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2FeP2HO8]
_chemical_formula_sum '[Li4 Fe2 P4 H2 O16]'
_cell_volume [307.8847]
_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 2 0.0252 0.0463 0.6589 1
Li Li1 2 0.9886 0.3765 0.8115 1
Fe Fe2 2 0.4014 0.2489 0.4319 1
P P3 2 0.4768 0.3269 0.8782 1
P P4 2 0.8172 0.1947 0.3023 1
H H5 2 0.0198 0.2623 0.0955 1
O O6 2 0.1097 0.2294 0.4547 1
O O7 2 0.1655 0.1814 0.1449 1
O O8 2 0.3147 0.4957 0.8449 1
O O9 2 0.3233 0.1676 0.8609 1
O O10 2 0.6078 0.3286 0.7610 1
O O11 2 0.7165 0.2416 0.4376 1
O O12 2 0.7253 0.3463 0.1252 1
O O13 2 0.7552 0.0134 0.2103 1
] | 2.138 | 0.47 |
MP | CsMnF3 | data_[Cs6Mn6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.3306]
_cell_length_b [6.3306]
_cell_length_c [15.3830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsMnF3]
_chemical_formula_sum '[Cs6 Mn6 F18]'
_cell_volume [533.8948]
_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
[
Cs Cs0 4 0.3333 0.6667 0.0976 1
Cs Cs1 2 0.0000 0.0000 0.2500 1
Mn Mn2 4 0.3333 0.6667 0.6518 1
Mn Mn3 2 0.0000 0.0000 0.0000 1
F F4 12 0.1654 0.8346 0.5793 1
F F5 6 0.0449 0.5225 0.7500 1
] | 3.456 | 0.5821 |
MP | V3OF11 | data_[V3O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P1]
_cell_length_a [5.4295]
_cell_length_b [5.9901]
_cell_length_c [7.3259]
_cell_angle_alpha [94.5492]
_cell_angle_beta [99.2488]
_cell_angle_gamma [97.5218]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V3OF11]
_chemical_formula_sum '[V3 O1 F11]'
_cell_volume [231.9099]
_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
[
V V0 1 0.3737 0.8297 0.6292 1
V V1 1 0.6036 0.1596 0.3665 1
V V2 1 0.9419 0.0118 0.9710 1
O O3 1 0.6675 0.0167 0.8404 1
F F4 1 0.1142 0.8949 0.7772 1
F F5 1 0.1259 0.2761 0.9637 1
F F6 1 0.1349 0.7102 0.4417 1
F F7 1 0.3638 0.1343 0.5411 1
F F8 1 0.3832 0.9928 0.1756 1
F F9 1 0.4536 0.5990 0.7464 1
F F10 1 0.5332 0.4212 0.2861 1
F F11 1 0.6275 0.8446 0.4770 1
F F12 1 0.8598 0.2666 0.5461 1
F F13 1 0.8722 0.1218 0.2039 1
F F14 1 0.9285 0.7366 0.0411 1
] | 1.856 | 0.4388 |
MP | AsPbClO2 | data_[As8Pb8Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1497]
_cell_length_b [10.0900]
_cell_length_c [11.6732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AsPbClO2]
_chemical_formula_sum '[As8 Pb8 Cl8 O16]'
_cell_volume [842.1052]
_cell_formula_units_Z [8]
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
[
As As0 4 0.0811 0.3817 0.0346 1
As As1 4 0.1995 0.6922 0.3024 1
Pb Pb2 4 0.0694 0.9966 0.0066 1
Pb Pb3 4 0.1654 0.6649 0.7847 1
Cl Cl4 4 0.0619 0.2337 0.4677 1
Cl Cl5 4 0.1502 0.9836 0.7395 1
O O6 4 0.0330 0.2547 0.1474 1
O O7 4 0.1612 0.5246 0.3448 1
O O8 4 0.1649 0.2541 0.9302 1
O O9 4 0.2033 0.5718 0.5969 1
] | 3.335 | 0.5735 |
MP | NbBi(TeO4)2 | data_[Nb8Bi8Te16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 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 [Pbca]
_cell_length_a [5.6894]
_cell_length_b [8.2280]
_cell_length_c [31.9360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NbBi(TeO4)2]
_chemical_formula_sum '[Nb8 Bi8 Te16 O64]'
_cell_volume [1494.9848]
_cell_formula_units_Z [8]
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 8 0.2347 0.5558 0.7907 1
Bi Bi1 8 0.2057 0.6368 0.0401 1
Te Te2 8 0.2342 0.6301 0.9210 1
Te Te3 8 0.2368 0.1300 0.1642 1
O O4 8 0.0031 0.5103 0.8415 1
O O5 8 0.0089 0.5426 0.6660 1
O O6 8 0.0114 0.6156 0.5444 1
O O7 8 0.0125 0.6629 0.9663 1
O O8 8 0.0525 0.0246 0.7440 1
O O9 8 0.1671 0.1036 0.4320 1
O O10 8 0.1853 0.1798 0.1072 1
O O11 8 0.2297 0.7229 0.2955 1
] | 2.352 | 0.4916 |
MP | SrH6(CO3)2 | data_[Sr4H24C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2125]
_cell_length_b [7.4669]
_cell_length_c [12.2116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SrH6(CO3)2]
_chemical_formula_sum '[Sr4 H24 C8 O24]'
_cell_volume [657.6597]
_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
[
Sr Sr0 4 0.1928 0.7556 0.0720 1
H H1 4 0.0280 0.2983 0.0784 1
H H2 4 0.0310 0.5447 0.5708 1
H H3 4 0.0895 0.9405 0.8423 1
H H4 4 0.1289 0.0464 0.2436 1
H H5 4 0.1331 0.5140 0.8098 1
H H6 4 0.2040 0.8875 0.6671 1
C C7 4 0.0437 0.8588 0.4926 1
C C8 4 0.2133 0.4765 0.3126 1
O O9 4 0.0150 0.9214 0.9096 1
O O10 4 0.0513 0.0290 0.4969 1
O O11 4 0.1117 0.7537 0.5637 1
O O12 4 0.1225 0.5629 0.2409 1
O O13 4 0.1442 0.3800 0.3879 1
O O14 4 0.2422 0.9829 0.7203 1
] | 5.032 | 0.6747 |
MP | Ba2P7Cl | data_[Ba4P14Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4216]
_cell_length_b [6.9297]
_cell_length_c [11.8797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2323]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2P7Cl]
_chemical_formula_sum '[Ba4 P14 Cl2]'
_cell_volume [526.4354]
_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 2 0.2293 0.7500 0.0457 1
Ba Ba1 2 0.4328 0.7500 0.6531 1
P P2 4 0.1170 0.0060 0.8048 1
P P3 4 0.1447 0.5803 0.3131 1
P P4 2 0.0089 0.7500 0.4495 1
P P5 2 0.3216 0.2500 0.7776 1
P P6 2 0.3255 0.2500 0.5935 1
Cl Cl7 2 0.3650 0.2500 0.0890 1
] | 1.566 | 0.4026 |
MP | LiCrP2O7 | data_[Li2Cr2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
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 [6.3230]
_cell_length_b [6.3442]
_cell_length_c [6.8357]
_cell_angle_alpha [85.4059]
_cell_angle_beta [66.7747]
_cell_angle_gamma [82.2379]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCrP2O7]
_chemical_formula_sum '[Li2 Cr2 P4 O14]'
_cell_volume [249.5722]
_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 2 0.2904 0.9953 0.1684 1
Cr Cr1 2 0.0923 0.6421 0.7840 1
P P2 2 0.2171 0.1308 0.7655 1
P P3 2 0.3472 0.3940 0.3524 1
O O4 2 0.0506 0.3319 0.8809 1
O O5 2 0.0650 0.9635 0.7554 1
O O6 2 0.2191 0.3146 0.2287 1
O O7 2 0.2238 0.5971 0.4751 1
O O8 2 0.3550 0.2076 0.5263 1
O O9 2 0.3907 0.0502 0.8595 1
O O10 2 0.4007 0.5921 0.7937 1
] | 2.525 | 0.5079 |
MP | Mn2InSbO6 | data_[Mn4In2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3599]
_cell_length_b [6.3823]
_cell_length_c [6.3878]
_cell_angle_alpha [90.9466]
_cell_angle_beta [90.9647]
_cell_angle_gamma [90.7511]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn2InSbO6]
_chemical_formula_sum '[Mn4 In2 Sb2 O12]'
_cell_volume [259.1893]
_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
[
Mn Mn0 1 0.2529 0.4315 0.9457 1
Mn Mn1 1 0.4378 0.9508 0.2510 1
Mn Mn2 1 0.5611 0.0550 0.7476 1
Mn Mn3 1 0.9427 0.2480 0.4374 1
In In4 1 0.0604 0.7505 0.5646 1
In In5 1 0.7464 0.5655 0.0562 1
Sb Sb6 1 0.0012 0.0033 0.0005 1
Sb Sb7 1 0.4982 0.4977 0.4998 1
O O8 1 0.0417 0.6968 0.9107 1
O O9 1 0.0900 0.9570 0.3005 1
O O10 1 0.1970 0.4321 0.5754 1
O O11 1 0.2993 0.0892 0.9570 1
O O12 1 0.4177 0.7969 0.5716 1
O O13 1 0.4325 0.5751 0.1996 1
O O14 1 0.5733 0.4230 0.7987 1
O O15 1 0.5774 0.2032 0.4306 1
O O16 1 0.7018 0.9080 0.0441 1
O O17 1 0.8005 0.5755 0.4188 1
O O18 1 0.9131 0.0377 0.6980 1
O O19 1 0.9551 0.3031 0.0921 1
] | 0.486 | 0.2012 |
MP | NaAsSe2 | data_[Na4As4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.5930]
_cell_length_b [5.5930]
_cell_length_c [11.7589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NaAsSe2]
_chemical_formula_sum '[Na4 As4 Se8]'
_cell_volume [367.8378]
_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 4 0.0000 0.0000 0.0000 1
As As1 4 0.0000 0.0000 0.5000 1
Se Se2 8 0.0000 0.0000 0.2694 1
] | 0.028 | 0.0239 |
MP | La5Sm3Cr6(FeO12)2 | data_[La10Sm6Cr12Fe4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.8391]
_cell_length_b [11.0876]
_cell_length_c [11.0903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [La5Sm3Cr6(FeO12)2]
_chemical_formula_sum '[La10 Sm6 Cr12 Fe4 O48]'
_cell_volume [963.9342]
_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
[
La La0 4 0.5000 0.2495 0.5000 1
La La1 2 0.0000 0.0000 0.2506 1
La La2 2 0.5000 0.0000 0.2505 1
La La3 2 0.5000 0.0000 0.7495 1
Sm Sm4 4 0.0000 0.2493 0.5000 1
Sm Sm5 2 0.0000 0.0000 0.7493 1
Cr Cr6 8 0.2490 0.2497 0.7500 1
Cr Cr7 4 0.2491 0.0000 0.5003 1
Fe Fe8 4 0.2488 0.0000 0.9996 1
O O9 8 0.2464 0.1248 0.6249 1
O O10 8 0.2467 0.1253 0.8746 1
O O11 8 0.2480 0.1258 0.3760 1
O O12 8 0.2482 0.1262 0.1245 1
O O13 4 0.0000 0.2483 0.7500 1
O O14 4 0.5000 0.2499 0.7500 1
O O15 2 0.0000 0.0000 0.5017 1
O O16 2 0.0000 0.0000 0.9985 1
O O17 2 0.5000 0.0000 0.5001 1
O O18 2 0.5000 0.0000 0.9999 1
] | 1.906 | 0.4446 |
MP | Na2Cu3H8(CO2)8 | data_[Na2Cu3H8C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8226]
_cell_length_b [7.9800]
_cell_length_c [8.9207]
_cell_angle_alpha [112.9261]
_cell_angle_beta [109.2522]
_cell_angle_gamma [97.8235]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Cu3H8(CO2)8]
_chemical_formula_sum '[Na2 Cu3 H8 C8 O16]'
_cell_volume [461.2448]
_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 2 0.4603 0.7344 0.9818 1
Cu Cu1 2 0.1093 0.9627 0.9162 1
Cu Cu2 1 0.0000 0.5000 0.5000 1
H H3 2 0.1445 0.2020 0.5791 1
H H4 2 0.2032 0.7584 0.2577 1
H H5 2 0.3489 0.4651 0.3339 1
H H6 2 0.4207 0.9276 0.6222 1
C C7 2 0.1455 0.8337 0.1807 1
C C8 2 0.2456 0.3226 0.2354 1
C C9 2 0.2549 0.3397 0.6815 1
C C10 2 0.3089 0.8561 0.6478 1
O O11 2 0.0203 0.9054 0.2156 1
O O12 2 0.0968 0.2822 0.2582 1
O O13 2 0.1827 0.7095 0.5093 1
O O14 2 0.2126 0.8366 0.0694 1
O O15 2 0.2163 0.4937 0.6859 1
O O16 2 0.2897 0.2201 0.1131 1
O O17 2 0.3232 0.9285 0.8065 1
O O18 2 0.4089 0.3438 0.7878 1
] | 0.223 | 0.1171 |
MP | CsSrN9 | data_[Cs4Sr4N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3683]
_cell_length_b [10.3361]
_cell_length_c [9.1210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsSrN9]
_chemical_formula_sum '[Cs4 Sr4 N36]'
_cell_volume [768.3933]
_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
[
Cs Cs0 4 0.0000 0.2107 0.2500 1
Sr Sr1 4 0.0000 0.2391 0.7500 1
N N2 8 0.0550 0.3956 0.5492 1
N N3 8 0.1721 0.0852 0.6496 1
N N4 8 0.1944 0.0153 0.1023 1
N N5 8 0.2167 0.1169 0.0555 1
N N6 4 0.0000 0.5000 0.0000 1
] | 3.824 | 0.6067 |
MP | AgBr | data_[Ag2Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.1122]
_cell_length_b [4.1547]
_cell_length_c [5.8458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AgBr]
_chemical_formula_sum '[Ag2 Br2]'
_cell_volume [99.8543]
_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
[
Ag Ag0 2 0.2085 0.7500 0.2399 1
Br Br1 2 0.2769 0.7500 0.7446 1
] | 0.699 | 0.2541 |
MP | NaWO2 | data_[Na8W8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [6.3152]
_cell_length_b [6.3152]
_cell_length_c [11.4928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [NaWO2]
_chemical_formula_sum '[Na8 W8 O16]'
_cell_volume [458.3556]
_cell_formula_units_Z [8]
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 8 0.0000 0.2500 0.6250 1
W W1 8 0.0000 0.2500 0.1250 1
O O2 16 0.0114 0.7952 0.8388 1
] | 1.268 | 0.3598 |
MP | LiCuHCO4 | data_[Li6Cu6H6C6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.6741]
_cell_length_b [10.6741]
_cell_length_c [5.9438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [LiCuHCO4]
_chemical_formula_sum '[Li6 Cu6 H6 C6 O24]'
_cell_volume [586.4780]
_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
[
Li Li0 6 0.1613 0.7956 0.7500 1
Cu Cu1 6 0.0000 0.5000 0.0000 1
H H2 6 0.2039 0.5916 0.7500 1
C C3 6 0.1911 0.7786 0.2500 1
O O4 12 0.1481 0.7086 0.0586 1
O O5 6 0.0845 0.3591 0.2500 1
O O6 6 0.1168 0.4969 0.7500 1
] | 0.375 | 0.169 |
MP | CoCuH18N6Cl5 | data_[Co32Cu32H576N192Cl160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fd-3c]
_cell_length_a [22.3050]
_cell_length_b [22.3050]
_cell_length_c [22.3050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [228]
_chemical_formula_structural [CoCuH18N6Cl5]
_chemical_formula_sum '[Co32 Cu32 H576 N192 Cl160]'
_cell_volume [11097.0162]
_cell_formula_units_Z [32]
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 32 0.1250 0.1250 0.3750 1
Cu Cu1 32 0.1250 0.1250 0.1250 1
H H2 192 0.0200 0.0760 0.3736 1
H H3 192 0.0323 0.0697 0.8393 1
H H4 192 0.0428 0.0913 0.3041 1
N N5 192 0.0568 0.0763 0.3456 1
Cl Cl6 96 0.0477 0.1250 0.2023 1
Cl Cl7 64 0.0655 0.0655 0.0655 1
] | 0.496 | 0.204 |
MP | ZrI3 | data_[Zr4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.6604]
_cell_length_b [14.0877]
_cell_length_c [8.1253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [ZrI3]
_chemical_formula_sum '[Zr4 I12]'
_cell_volume [762.3985]
_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 4 0.2367 0.5000 0.2477 1
I I1 4 0.0000 0.1464 0.8983 1
I I2 4 0.0000 0.3503 0.3978 1
I I3 2 0.0000 0.0000 0.4589 1
I I4 2 0.0000 0.5000 0.9477 1
] | 0.162 | 0.0926 |
MP | Ag6Ge(S2Br)2 | data_[Ag24Ge4S16Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6080]
_cell_length_b [7.8321]
_cell_length_c [23.4094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ag6Ge(S2Br)2]
_chemical_formula_sum '[Ag24 Ge4 S16 Br8]'
_cell_volume [1211.5370]
_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
[
Ag Ag0 8 0.0019 0.0647 0.4279 1
Ag Ag1 8 0.0955 0.0435 0.2808 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
Ag Ag3 4 0.0309 0.7500 0.1440 1
Ge Ge4 4 0.0037 0.2500 0.1309 1
S S5 8 0.1866 0.5119 0.8724 1
S S6 4 0.1878 0.2500 0.0476 1
S S7 4 0.2155 0.2500 0.2051 1
Br Br8 4 0.1336 0.2500 0.7086 1
Br Br9 4 0.1696 0.2500 0.5409 1
] | 0.559 | 0.2205 |
MP | RbVPHO6 | data_[Rb8V8P8H8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.8667]
_cell_length_b [9.4997]
_cell_length_c [17.9244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [RbVPHO6]
_chemical_formula_sum '[Rb8 V8 P8 H8 O48]'
_cell_volume [1169.2438]
_cell_formula_units_Z [8]
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 8 0.2272 0.1907 0.1025 1
V V1 8 0.0245 0.5480 0.7564 1
P P2 8 0.2048 0.1120 0.9001 1
H H3 8 0.2186 0.1003 0.4486 1
O O4 8 0.0334 0.1213 0.2704 1
O O5 8 0.0358 0.0542 0.8508 1
O O6 8 0.1048 0.6248 0.8527 1
O O7 8 0.1508 0.2477 0.9389 1
O O8 8 0.2214 0.0992 0.7239 1
O O9 8 0.2423 0.0001 0.9641 1
] | 2.414 | 0.4975 |
MP | Tb2MnS4 | data_[Tb8Mn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8102]
_cell_length_b [12.3784]
_cell_length_c [12.9093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tb2MnS4]
_chemical_formula_sum '[Tb8 Mn4 S16]'
_cell_volume [608.8632]
_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
[
Tb Tb0 4 0.0000 0.1372 0.9182 1
Tb Tb1 4 0.0000 0.3809 0.7158 1
Mn Mn2 4 0.0000 0.1262 0.5546 1
S S3 4 0.0000 0.0389 0.7294 1
S S4 4 0.0000 0.2087 0.3656 1
S S5 4 0.0000 0.2405 0.1048 1
S S6 4 0.0000 0.4909 0.5037 1
] | 0.044 | 0.0341 |
MP | Ba2FeCoF9 | data_[Ba8Fe4Co4F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7956]
_cell_length_b [18.0144]
_cell_length_c [9.4718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2FeCoF9]
_chemical_formula_sum '[Ba8 Fe4 Co4 F36]'
_cell_volume [793.7707]
_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
[
Ba Ba0 4 0.0471 0.5361 0.3023 1
Ba Ba1 4 0.2113 0.2173 0.9285 1
Fe Fe2 4 0.3528 0.6257 0.0877 1
Co Co3 4 0.4598 0.0871 0.7285 1
F F4 4 0.0080 0.0710 0.5723 1
F F5 4 0.1041 0.5853 0.6012 1
F F6 4 0.2113 0.6654 0.2129 1
F F7 4 0.2453 0.7093 0.9353 1
F F8 4 0.2604 0.1638 0.2404 1
F F9 4 0.3920 0.1945 0.7041 1
F F10 4 0.4316 0.0821 0.9316 1
F F11 4 0.4756 0.0765 0.5181 1
F F12 4 0.4844 0.5329 0.2406 1
] | 2.026 | 0.458 |
MP | CaO | data_[Ca50O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.7381]
_cell_length_b [11.8103]
_cell_length_c [12.0833]
_cell_angle_alpha [93.0600]
_cell_angle_beta [98.0841]
_cell_angle_gamma [92.6802]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaO]
_chemical_formula_sum '[Ca50 O50]'
_cell_volume [1653.6145]
_cell_formula_units_Z [50]
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 0.0195 0.9875 0.3490 1
Ca Ca1 1 0.0569 0.8891 0.6072 1
Ca Ca2 1 0.0717 0.5763 0.4050 1
Ca Ca3 1 0.0748 0.2194 0.2402 1
Ca Ca4 1 0.0788 0.9244 0.8500 1
Ca Ca5 1 0.0795 0.6105 0.6804 1
Ca Ca6 1 0.1233 0.6694 0.9322 1
Ca Ca7 1 0.1356 0.1721 0.9827 1
Ca Ca8 1 0.1641 0.7521 0.2014 1
Ca Ca9 1 0.1855 0.3699 0.7377 1
Ca Ca10 1 0.1910 0.3387 0.4605 1
Ca Ca11 1 0.1965 0.4660 0.1883 1
Ca Ca12 1 0.2514 0.1129 0.7163 1
Ca Ca13 1 0.2670 0.7625 0.4897 1
Ca Ca14 1 0.2742 0.0115 0.4394 1
Ca Ca15 1 0.2840 0.9472 0.0678 1
Ca Ca16 1 0.3368 0.8676 0.7708 1
Ca Ca17 1 0.3474 0.5780 0.7183 1
Ca Ca18 1 0.3688 0.4128 0.9572 1
Ca Ca19 1 0.3729 0.2061 0.1948 1
Ca Ca20 1 0.3925 0.6762 0.0093 1
Ca Ca21 1 0.4150 0.6516 0.2815 1
Ca Ca22 1 0.4201 0.1443 0.9396 1
Ca Ca23 1 0.4595 0.3123 0.6847 1
Ca Ca24 1 0.4691 0.3733 0.3928 1
Ca Ca25 1 0.4958 0.9288 0.2792 1
Ca Ca26 1 0.5430 0.8583 0.5485 1
Ca Ca27 1 0.5816 0.7479 0.7790 1
Ca Ca28 1 0.5951 0.4544 0.1663 1
Ca Ca29 1 0.5997 0.9210 0.0384 1
Ca Ca30 1 0.6229 0.1899 0.1554 1
Ca Ca31 1 0.6354 0.5593 0.5272 1
Ca Ca32 1 0.6416 0.1125 0.7907 1
Ca Ca33 1 0.6523 0.1871 0.4905 1
Ca Ca34 1 0.6633 0.4603 0.8870 1
Ca Ca35 1 0.7570 0.7156 0.1704 1
Ca Ca36 1 0.7637 0.9927 0.3276 1
Ca Ca37 1 0.7796 0.9493 0.6055 1
Ca Ca38 1 0.8010 0.9324 0.8722 1
Ca Ca39 1 0.8158 0.3691 0.6450 1
Ca Ca40 1 0.8358 0.6792 0.6961 1
Ca Ca41 1 0.8378 0.4005 0.3717 1
Ca Ca42 1 0.8436 0.2116 0.0381 1
Ca Ca43 1 0.8496 0.7103 0.4502 1
Ca Ca44 1 0.8543 0.6554 0.9557 1
Ca Ca45 1 0.9081 0.4744 0.1595 1
Ca Ca46 1 0.9271 0.1717 0.7860 1
Ca Ca47 1 0.9674 0.9513 0.0854 1
Ca Ca48 1 0.9783 0.1641 0.5458 1
Ca Ca49 1 0.9885 0.4225 0.9069 1
O O50 1 0.0293 0.4014 0.3219 1
O O51 1 0.0325 0.7108 0.5323 1
O O52 1 0.0336 0.3084 0.0655 1
O O53 1 0.0452 0.5740 0.0744 1
O O54 1 0.0545 0.0708 0.6997 1
O O55 1 0.1045 0.8423 0.0297 1
O O56 1 0.1123 0.1463 0.4216 1
O O57 1 0.1528 0.8706 0.3479 1
O O58 1 0.1692 0.7719 0.7753 1
O O59 1 0.1948 0.5072 0.5848 1
O O60 1 0.2019 0.1032 0.1457 1
O O61 1 0.2322 0.6175 0.3229 1
O O62 1 0.2422 0.5411 0.8634 1
O O63 1 0.2527 0.9414 0.6008 1
O O64 1 0.2567 0.2618 0.8838 1
O O65 1 0.2666 0.0098 0.8900 1
O O66 1 0.2780 0.2697 0.6161 1
O O67 1 0.2829 0.3304 0.3036 1
O O68 1 0.3504 0.7852 0.1516 1
O O69 1 0.3891 0.5299 0.1214 1
O O70 1 0.4001 0.8561 0.4082 1
O O71 1 0.4234 0.7304 0.6425 1
O O72 1 0.4621 0.1496 0.7673 1
O O73 1 0.4693 0.0409 0.1186 1
O O74 1 0.4716 0.4596 0.8146 1
O O75 1 0.4784 0.8000 0.9130 1
O O76 1 0.4879 0.2970 0.0685 1
O O77 1 0.5417 0.2242 0.3181 1
O O78 1 0.5612 0.5310 0.3436 1
O O79 1 0.5846 0.3649 0.5639 1
O O80 1 0.6326 0.9964 0.4445 1
O O81 1 0.6446 0.9234 0.7367 1
O O82 1 0.6530 0.8583 0.2178 1
O O83 1 0.6837 0.0841 0.9806 1
O O84 1 0.6990 0.7466 0.5532 1
O O85 1 0.7130 0.6184 0.8050 1
O O86 1 0.7246 0.5559 0.0581 1
O O87 1 0.7619 0.3356 0.1835 1
O O88 1 0.7698 0.1400 0.6652 1
O O89 1 0.8079 0.8257 0.0242 1
O O90 1 0.8084 0.3277 0.8797 1
O O91 1 0.8252 0.5312 0.5444 1
O O92 1 0.8292 0.2626 0.4796 1
O O93 1 0.8797 0.6163 0.2932 1
O O94 1 0.9002 0.9435 0.4681 1
O O95 1 0.9055 0.8613 0.7419 1
O O96 1 0.9079 0.0704 0.2140 1
O O97 1 0.9567 0.0624 0.9392 1
O O98 1 0.9660 0.5943 0.8239 1
O O99 1 0.9985 0.3340 0.7254 1
] | 2.488 | 0.5045 |
MP | LiVF6 | data_[Li8V8F48]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.2116]
_cell_length_b [9.3882]
_cell_length_c [15.6201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7443]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiVF6]
_chemical_formula_sum '[Li8 V8 F48]'
_cell_volume [1096.3870]
_cell_formula_units_Z [8]
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 2 0.2531 0.1301 0.1460 1
Li Li1 2 0.4648 0.4986 0.4928 1
Li Li2 2 0.7498 0.3732 0.8537 1
Li Li3 2 0.9628 0.1304 0.3590 1
V V4 2 0.1326 0.2185 0.8788 1
V V5 2 0.3728 0.2166 0.6178 1
V V6 2 0.6293 0.2801 0.3864 1
V V7 2 0.8700 0.2810 0.1188 1
F F8 2 0.0033 0.4370 0.1724 1
F F9 2 0.0704 0.1767 0.1618 1
F F10 2 0.0928 0.2531 0.7559 1
F F11 2 0.1655 0.1829 0.0063 1
F F12 2 0.1962 0.1771 0.4785 1
F F13 2 0.2212 0.3338 0.6181 1
F F14 2 0.2633 0.3823 0.9364 1
F F15 2 0.2983 0.0691 0.6602 1
F F16 2 0.3285 0.1194 0.9241 1
F F17 2 0.4537 0.3630 0.5779 1
F F18 2 0.4552 0.2411 0.2459 1
F F19 2 0.4779 0.4067 0.3877 1
F F20 2 0.5187 0.0970 0.6135 1
F F21 2 0.5466 0.1387 0.4209 1
F F22 2 0.5473 0.2599 0.7559 1
F F23 2 0.6679 0.3830 0.0754 1
F F24 2 0.6990 0.4290 0.3397 1
F F25 2 0.7402 0.1224 0.0653 1
F F26 2 0.7837 0.1628 0.3815 1
F F27 2 0.8003 0.3231 0.5192 1
F F28 2 0.8324 0.3172 0.9918 1
F F29 2 0.9060 0.2468 0.2454 1
F F30 2 0.9318 0.3220 0.8393 1
F F31 2 0.9928 0.0579 0.8272 1
] | 3.16 | 0.5606 |
MP | Ti4Fe(PO4)6 | data_[Ti24Fe6P36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [8.6427]
_cell_length_b [8.6427]
_cell_length_c [42.3627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ti4Fe(PO4)6]
_chemical_formula_sum '[Ti24 Fe6 P36 O144]'
_cell_volume [2740.3698]
_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
[
Ti Ti0 6 0.0000 0.0000 0.0528 1
Ti Ti1 6 0.0000 0.0000 0.1946 1
Ti Ti2 6 0.0000 0.0000 0.3037 1
Ti Ti3 6 0.0000 0.0000 0.4441 1
Fe Fe4 6 0.0000 0.0000 0.1245 1
P P5 18 0.0077 0.2921 0.7523 1
P P6 9 0.0000 0.7110 0.0000 1
P P7 9 0.0000 0.7132 0.5000 1
O O8 18 0.0006 0.1863 0.2770 1
O O9 18 0.0085 0.1909 0.4190 1
O O10 18 0.0126 0.1924 0.7825 1
O O11 18 0.0155 0.8200 0.4704 1
O O12 18 0.0229 0.8344 0.1622 1
O O13 18 0.0255 0.8294 0.0295 1
O O14 18 0.0270 0.8329 0.6700 1
O O15 18 0.0408 0.1900 0.9132 1
] | 2.328 | 0.4892 |
MP | 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 [Pnma]
_cell_length_a [7.0021]
_cell_length_b [9.5594]
_cell_length_c [6.3650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_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 4 0.1042 0.2500 0.4581 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
S S2 8 0.1826 0.5708 0.6734 1
S S3 4 0.0465 0.7500 0.1446 1
] | 1.774 | 0.429 |
MP | C2SeN2 | data_[C16Se8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.3919]
_cell_length_b [7.8662]
_cell_length_c [14.0367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [C2SeN2]
_chemical_formula_sum '[C16 Se8 N16]'
_cell_volume [926.5978]
_cell_formula_units_Z [8]
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
[
C C0 16 0.1646 0.1868 0.6243 1
Se Se1 8 0.0000 0.1510 0.1245 1
N N2 16 0.2174 0.1079 0.8763 1
] | 3.433 | 0.5805 |
MP | K2SO3 | data_[K4S2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0360]
_cell_length_b [6.0360]
_cell_length_c [7.1166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2SO3]
_chemical_formula_sum '[K4 S2 O6]'
_cell_volume [224.5437]
_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 2 0.3333 0.6667 0.6773 1
K K1 1 0.0000 0.0000 0.0000 1
K K2 1 0.0000 0.0000 0.5000 1
S S3 2 0.3333 0.6667 0.1813 1
O O4 6 0.1979 0.3957 0.2677 1
] | 4.915 | 0.6688 |
MP | EuMgF4 | data_[Eu4Mg4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0850]
_cell_length_b [14.9586]
_cell_length_c [5.6079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [EuMgF4]
_chemical_formula_sum '[Eu4 Mg4 F16]'
_cell_volume [342.6738]
_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
[
Eu Eu0 4 0.0000 0.3330 0.7500 1
Mg Mg1 4 0.0000 0.0886 0.7500 1
F F2 8 0.0000 0.1870 0.5034 1
F F3 4 0.0000 0.0000 0.0000 1
F F4 4 0.0000 0.3992 0.2500 1
] | 0.286 | 0.1399 |
MP | As2Se3 | data_[As8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5050]
_cell_length_b [10.9676]
_cell_length_c [12.9154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2Se3]
_chemical_formula_sum '[As8 Se12]'
_cell_volume [599.5945]
_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
[
As As0 4 0.1021 0.1821 0.9834 1
As As1 4 0.3777 0.1951 0.2631 1
Se Se2 4 0.1268 0.6263 0.0976 1
Se Se3 4 0.3131 0.1096 0.8415 1
Se Se4 4 0.4487 0.7119 0.8805 1
] | 1.447 | 0.3863 |
MP | Li4(FeO2)5 | data_[Li4Fe5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P1]
_cell_length_a [5.1654]
_cell_length_b [5.1719]
_cell_length_c [7.9070]
_cell_angle_alpha [70.9528]
_cell_angle_beta [71.3780]
_cell_angle_gamma [79.3697]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4(FeO2)5]
_chemical_formula_sum '[Li4 Fe5 O10]'
_cell_volume [188.4566]
_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 0.2213 0.5019 0.5758 1
Li Li1 1 0.5065 0.0169 0.4920 1
Li Li2 1 0.6114 0.5057 0.7770 1
Li Li3 1 0.7838 0.5054 0.4040 1
Fe Fe4 1 0.0013 0.4956 0.0073 1
Fe Fe5 1 0.1060 0.9822 0.3107 1
Fe Fe6 1 0.3026 0.9952 0.8931 1
Fe Fe7 1 0.6843 0.0093 0.1126 1
Fe Fe8 1 0.8950 0.9993 0.6898 1
O O9 1 0.0367 0.7636 0.1392 1
O O10 1 0.1102 0.2161 0.4792 1
O O11 1 0.2244 0.7506 0.7690 1
O O12 1 0.3374 0.2245 0.0500 1
O O13 1 0.4559 0.7869 0.3409 1
O O14 1 0.5525 0.2257 0.6642 1
O O15 1 0.6771 0.7800 0.9277 1
O O16 1 0.7860 0.2449 0.2350 1
O O17 1 0.8671 0.7638 0.5455 1
O O18 1 0.9506 0.2427 0.8619 1
] | 0.337 | 0.157 |
MP | Cu3P8(S2Cl)3 | data_[Cu12P32S24Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3549]
_cell_length_b [26.5605]
_cell_length_c [11.6093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu3P8(S2Cl)3]
_chemical_formula_sum '[Cu12 P32 S24 Cl12]'
_cell_volume [1959.5340]
_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
[
Cu Cu0 8 0.2288 0.5021 0.8551 1
Cu Cu1 4 0.1908 0.7500 0.6428 1
P P2 8 0.0902 0.6792 0.5523 1
P P3 8 0.1398 0.5693 0.4318 1
P P4 8 0.1409 0.0702 0.4512 1
P P5 8 0.1629 0.1059 0.6301 1
S S6 8 0.0835 0.1304 0.3400 1
S S7 8 0.1088 0.1822 0.5948 1
S S8 8 0.1743 0.1294 0.9899 1
Cl Cl9 8 0.1310 0.0081 0.1684 1
Cl Cl10 4 0.0515 0.7500 0.8288 1
] | 1.873 | 0.4408 |
MP | Ca2Ti5(Bi2O9)2 | data_[Ca8Ti20Bi16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [Aea2]
_cell_length_a [5.4722]
_cell_length_b [48.8759]
_cell_length_c [5.5165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Ca2Ti5(Bi2O9)2]
_chemical_formula_sum '[Ca8 Ti20 Bi16 O72]'
_cell_volume [1475.4305]
_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
[
Ca Ca0 8 0.0090 0.4603 0.5075 1
Ti Ti1 8 0.0025 0.1671 0.4894 1
Ti Ti2 8 0.0058 0.0777 0.4846 1
Ti Ti3 4 0.0000 0.0000 0.4923 1
Bi Bi4 8 0.0085 0.3751 0.5337 1
Bi Bi5 8 0.0286 0.2239 0.0004 1
O O6 8 0.0647 0.2028 0.4792 1
O O7 8 0.0653 0.3825 0.9379 1
O O8 8 0.0826 0.0391 0.4399 1
O O9 8 0.1961 0.0838 0.1462 1
O O10 8 0.2065 0.4286 0.2382 1
O O11 8 0.2399 0.3368 0.7147 1
O O12 8 0.2438 0.4930 0.2196 1
O O13 8 0.2479 0.2507 0.7429 1
O O14 8 0.2479 0.1549 0.7257 1
] | 2.27 | 0.4835 |
MP | LiRuF6 | data_[Li3Ru3F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.1210]
_cell_length_b [5.1210]
_cell_length_c [13.7923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiRuF6]
_chemical_formula_sum '[Li3 Ru3 F18]'
_cell_volume [313.2354]
_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 3 -0.0000 0.0000 0.5000 1
Ru Ru1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0170 0.3790 0.7464 1
] | 1.0 | 0.3149 |
MP | Cs2RbSbI6 | data_[Cs8Rb4Sb4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [13.0491]
_cell_length_b [13.0491]
_cell_length_c [13.0491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbSbI6]
_chemical_formula_sum '[Cs8 Rb4 Sb4 I24]'
_cell_volume [2221.9889]
_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
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2323 1
] | 2.377 | 0.494 |
MP | Cs2CaAl4(SiO4)4 | data_[Cs6Ca3Al12Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [12.2358]
_cell_length_b [12.3507]
_cell_length_c [12.5517]
_cell_angle_alpha [88.4511]
_cell_angle_beta [89.5336]
_cell_angle_gamma [89.9143]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2CaAl4(SiO4)4]
_chemical_formula_sum '[Cs6 Ca3 Al12 Si12 O48]'
_cell_volume [1896.0695]
_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
[
Cs Cs0 1 0.2131 0.6324 0.6237 1
Cs Cs1 1 0.4937 0.5210 0.0325 1
Cs Cs2 1 0.5109 0.0358 0.4957 1
Cs Cs3 1 0.7590 0.7308 0.5214 1
Cs Cs4 1 0.9004 0.1109 0.9081 1
Cs Cs5 1 0.9920 0.4675 0.4558 1
Ca Ca6 1 0.1645 0.8510 0.8281 1
Ca Ca7 1 0.1909 0.1928 0.7728 1
Ca Ca8 1 0.8191 0.8244 0.7964 1
Al Al9 1 0.0000 0.6365 0.8345 1
Al Al10 1 0.0002 0.3657 0.1791 1
Al Al11 1 0.0046 0.8139 0.6199 1
Al Al12 1 0.0151 0.3755 0.8185 1
Al Al13 1 0.1862 0.6306 0.0050 1
Al Al14 1 0.1892 0.9912 0.6210 1
Al Al15 1 0.3664 0.0046 0.8385 1
Al Al16 1 0.6320 0.9911 0.8274 1
Al Al17 1 0.6337 0.8171 0.0188 1
Al Al18 1 0.8087 0.0150 0.6235 1
Al Al19 1 0.9898 0.1879 0.6249 1
Al Al20 1 0.9988 0.8088 0.3719 1
Si Si21 1 0.0029 0.1791 0.3732 1
Si Si22 1 0.1897 0.9972 0.3773 1
Si Si23 1 0.1947 0.3732 0.9993 1
Si Si24 1 0.3698 0.8196 0.0205 1
Si Si25 1 0.3747 0.1902 0.0048 1
Si Si26 1 0.3756 0.0046 0.1899 1
Si Si27 1 0.6287 0.0071 0.1894 1
Si Si28 1 0.6317 0.1828 0.9971 1
Si Si29 1 0.8063 0.6216 0.0144 1
Si Si30 1 0.8129 0.0013 0.3743 1
Si Si31 1 0.8186 0.3690 0.9967 1
Si Si32 1 0.9907 0.6196 0.1869 1
O O33 1 0.0070 0.2790 0.2900 1
O O34 1 0.0234 0.5107 0.7831 1
O O35 1 0.0358 0.2890 0.7114 1
O O36 1 0.0875 0.6421 0.1018 1
O O37 1 0.1005 0.0975 0.6494 1
O O38 1 0.1158 0.1069 0.3651 1
O O39 1 0.1162 0.3516 0.0994 1
O O40 1 0.1167 0.8905 0.3614 1
O O41 1 0.1258 0.6872 0.8863 1
O O42 1 0.1378 0.3265 0.8895 1
O O43 1 0.1384 0.8588 0.6500 1
O O44 1 0.2335 0.4982 0.9809 1
O O45 1 0.2511 0.9959 0.4943 1
O O46 1 0.2680 0.0064 0.7381 1
O O47 1 0.2912 0.0085 0.2896 1
O O48 1 0.3021 0.7081 0.0314 1
O O49 1 0.3104 0.3038 0.0177 1
O O50 1 0.3142 0.8957 0.9227 1
O O51 1 0.3311 0.1327 0.8965 1
O O52 1 0.3555 0.1073 0.1068 1
O O53 1 0.3602 0.8912 0.1295 1
O O54 1 0.4953 0.7911 0.9948 1
O O55 1 0.4961 0.9886 0.7947 1
O O56 1 0.5008 0.0151 0.2377 1
O O57 1 0.5038 0.2246 0.9937 1
O O58 1 0.6469 0.8941 0.1329 1
O O59 1 0.6493 0.1135 0.1094 1
O O60 1 0.6629 0.1118 0.8955 1
O O61 1 0.6926 0.6872 0.0236 1
O O62 1 0.6926 0.8865 0.9089 1
O O63 1 0.7075 0.2917 0.9943 1
O O64 1 0.7077 0.0165 0.2930 1
O O65 1 0.7088 0.9644 0.7127 1
O O66 1 0.7554 0.0099 0.4923 1
O O67 1 0.7717 0.4946 0.9919 1
O O68 1 0.8657 0.1338 0.6657 1
O O69 1 0.8718 0.6327 0.1251 1
O O70 1 0.8732 0.8845 0.3646 1
O O71 1 0.8793 0.6679 0.9114 1
O O72 1 0.8828 0.3408 0.1045 1
O O73 1 0.8944 0.3445 0.8924 1
O O74 1 0.8977 0.1004 0.3492 1
O O75 1 0.9005 0.9060 0.6418 1
O O76 1 0.9734 0.7310 0.7319 1
O O77 1 0.9922 0.2309 0.4909 1
O O78 1 0.9931 0.7019 0.2849 1
O O79 1 0.9953 0.4956 0.2348 1
O O80 1 0.9973 0.7440 0.5015 1
] | 2.772 | 0.5296 |
MP | LiH2N | data_[Li4H8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [3.5263]
_cell_length_b [7.1495]
_cell_length_c [5.6375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiH2N]
_chemical_formula_sum '[Li4 H8 N4]'
_cell_volume [136.7233]
_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 4 0.1276 0.1894 0.6429 1
H H1 4 0.1756 0.4844 0.3215 1
H H2 4 0.4560 0.3322 0.4906 1
N N3 4 0.2141 0.3419 0.3394 1
] | 2.785 | 0.5307 |
MP | CN2 | data_[C2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [3.3130]
_cell_length_b [3.3130]
_cell_length_c [4.7480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [CN2]
_chemical_formula_sum '[C2 N4]'
_cell_volume [52.1139]
_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
[
C C0 2 0.0000 0.0000 0.0000 1
N N1 4 0.1544 0.3456 0.1608 1
] | 4.66 | 0.6555 |
MP | KYP2H4O9 | data_[K4Y4P8H16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8375]
_cell_length_b [10.6445]
_cell_length_c [10.1617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KYP2H4O9]
_chemical_formula_sum '[K4 Y4 P8 H16 O36]'
_cell_volume [846.6090]
_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
[
K K0 4 0.2476 0.2135 0.1543 1
Y Y1 4 0.2516 0.6197 0.3295 1
P P2 4 0.0375 0.6480 0.6278 1
P P3 4 0.3987 0.6068 0.6678 1
H H4 4 0.1511 0.6170 0.0396 1
H H5 4 0.2745 0.0046 0.5433 1
H H6 4 0.4217 0.0730 0.3728 1
H H7 4 0.4554 0.1879 0.4648 1
O O8 4 0.0455 0.7418 0.2241 1
O O9 4 0.0651 0.6906 0.4862 1
O O10 4 0.1221 0.0684 0.8596 1
O O11 4 0.2002 0.5557 0.6702 1
O O12 4 0.2141 0.5571 0.0972 1
O O13 4 0.3698 0.1220 0.4433 1
O O14 4 0.4169 0.7170 0.7642 1
O O15 4 0.4281 0.6456 0.5254 1
O O16 4 0.4988 0.5078 0.2827 1
] | 5.018 | 0.674 |
MP | Fe3Co(PO4)4 | data_[Fe3Co1P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8600]
_cell_length_b [5.8908]
_cell_length_c [9.9383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Fe3Co(PO4)4]
_chemical_formula_sum '[Fe3 Co1 P4 O16]'
_cell_volume [284.5269]
_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
[
Fe Fe0 1 0.0324 0.5000 0.7252 1
Fe Fe1 1 0.4628 0.5000 0.2238 1
Fe Fe2 1 0.5316 0.0000 0.7734 1
Co Co3 1 0.9332 0.0000 0.2842 1
P P4 1 0.0814 0.0000 0.5924 1
P P5 1 0.4133 0.0000 0.1028 1
P P6 1 0.5843 0.5000 0.9034 1
P P7 1 0.9249 0.5000 0.4038 1
O O8 2 0.2292 0.2028 0.6678 1
O O9 2 0.2704 0.2054 0.1739 1
O O10 2 0.7301 0.2969 0.8277 1
O O11 2 0.7763 0.2979 0.3266 1
O O12 1 0.1553 0.0000 0.4427 1
O O13 1 0.2344 0.5000 0.3845 1
O O14 1 0.2742 0.5000 0.8799 1
O O15 1 0.3592 0.0000 0.9505 1
O O16 1 0.6541 0.5000 0.0525 1
O O17 1 0.7296 0.0000 0.1212 1
O O18 1 0.7715 0.0000 0.6157 1
O O19 1 0.8456 0.5000 0.5520 1
] | 0.849 | 0.286 |
MP | Ba9Y2(SiO4)6 | data_[Ba27Y6Si18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1744]
_cell_length_b [10.1744]
_cell_length_c [22.4861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba9Y2(SiO4)6]
_chemical_formula_sum '[Ba27 Y6 Si18 O72]'
_cell_volume [2015.8910]
_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 18 0.0041 0.6980 0.5579 1
Ba Ba1 6 0.0000 0.0000 0.3378 1
Ba Ba2 3 0.0000 0.0000 0.0000 1
Y Y3 6 0.0000 0.0000 0.1641 1
Si Si4 18 0.0056 0.6512 0.4071 1
O O5 18 0.0034 0.8066 0.4260 1
O O6 18 0.0081 0.8259 0.7783 1
O O7 18 0.0085 0.1799 0.8989 1
O O8 18 0.0275 0.6285 0.3372 1
] | 4.598 | 0.6522 |
MP | Pb(IO3)2 | data_[Pb4I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0697]
_cell_length_b [7.2047]
_cell_length_c [13.3791]
_cell_angle_alpha [85.4927]
_cell_angle_beta [86.3250]
_cell_angle_gamma [63.5340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pb(IO3)2]
_chemical_formula_sum '[Pb4 I8 O24]'
_cell_volume [607.8413]
_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
[
Pb Pb0 2 0.0264 0.1498 0.1308 1
Pb Pb1 2 0.0365 0.6722 0.3716 1
I I2 2 0.3245 0.5054 0.1166 1
I I3 2 0.3280 0.1452 0.8737 1
I I4 2 0.3332 0.6065 0.6160 1
I I5 2 0.3414 0.0440 0.3838 1
O O6 2 0.0735 0.5018 0.1618 1
O O7 2 0.0969 0.0688 0.3305 1
O O8 2 0.1450 0.5311 0.5613 1
O O9 2 0.1577 0.0545 0.9500 1
O O10 2 0.2633 0.0579 0.5182 1
O O11 2 0.2728 0.0929 0.7501 1
O O12 2 0.2738 0.7608 0.1583 1
O O13 2 0.2766 0.5480 0.9810 1
O O14 2 0.2978 0.5563 0.7494 1
O O15 2 0.3256 0.3046 0.3526 1
O O16 2 0.4187 0.0910 0.1094 1
O O17 2 0.4232 0.6340 0.4089 1
] | 3.049 | 0.5521 |
MP | LiBS4(ClO3)4 | data_[Li4B4S16Cl16O48]
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
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0557]
_cell_length_b [8.6337]
_cell_length_c [21.2918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiBS4(ClO3)4]
_chemical_formula_sum '[Li4 B4 S16 Cl16 O48]'
_cell_volume [1664.0615]
_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 4 0.0887 0.2497 0.5615 1
B B1 4 0.3492 0.7449 0.9116 1
S S2 4 0.1474 0.6256 0.3280 1
S S3 4 0.1889 0.0187 0.4387 1
S S4 4 0.2254 0.6065 0.5133 1
S S5 4 0.3978 0.1787 0.6495 1
Cl Cl6 4 0.0611 0.7490 0.2551 1
Cl Cl7 4 0.2468 0.1717 0.3721 1
Cl Cl8 4 0.3583 0.7005 0.5811 1
Cl Cl9 4 0.4285 0.1760 0.2237 1
O O10 4 0.0339 0.6083 0.3737 1
O O11 4 0.0568 0.5562 0.9154 1
O O12 4 0.0947 0.7010 0.5093 1
O O13 4 0.1897 0.1013 0.4971 1
O O14 4 0.2130 0.0556 0.0265 1
O O15 4 0.2151 0.0101 0.8031 1
O O16 4 0.2456 0.1929 0.6300 1
O O17 4 0.2662 0.7450 0.3511 1
O O18 4 0.3186 0.6208 0.4535 1
O O19 4 0.3227 0.5938 0.9428 1
O O20 4 0.4573 0.0307 0.6669 1
O O21 4 0.4902 0.2411 0.0980 1
] | 4.65 | 0.655 |
MP | CaAsO7 | data_[Ca8As8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.5645]
_cell_length_b [14.1967]
_cell_length_c [9.7605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CaAsO7]
_chemical_formula_sum '[Ca8 As8 O56]'
_cell_volume [1325.3229]
_cell_formula_units_Z [8]
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 8 0.1929 0.1302 0.6240 1
As As1 8 0.1278 0.6324 0.0561 1
O O2 8 0.0048 0.0810 0.1203 1
O O3 8 0.0447 0.1523 0.4499 1
O O4 8 0.0605 0.6239 0.7668 1
O O5 8 0.1174 0.5878 0.4193 1
O O6 8 0.1718 0.6251 0.8497 1
O O7 8 0.1848 0.5267 0.1085 1
O O8 8 0.2291 0.7232 0.1008 1
] | 1.096 | 0.3318 |
MP | Li6NiOF6 | data_[Li12Ni2O2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [2.9034]
_cell_length_b [2.9034]
_cell_length_c [28.9018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li6NiOF6]
_chemical_formula_sum '[Li12 Ni2 O2 F12]'
_cell_volume [243.6297]
_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 4 0.0000 0.0000 0.1448 1
Li Li1 4 0.0000 0.0000 0.2854 1
Li Li2 4 0.0000 0.0000 0.4273 1
Ni Ni3 2 0.0000 0.0000 0.0000 1
O O4 2 0.0000 0.0000 0.5000 1
F F5 4 0.0000 0.0000 0.0749 1
F F6 4 0.0000 0.0000 0.2148 1
F F7 4 0.0000 0.0000 0.3556 1
] | 1.895 | 0.4433 |
MP | Li2VF4 | data_[Li4V2F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.9124]
_cell_length_b [8.7202]
_cell_length_c [3.1363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li2VF4]
_chemical_formula_sum '[Li4 V2 F8]'
_cell_volume [161.6964]
_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 4 0.2500 0.2500 0.5000 1
V V1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.2396 0.0000 1
F F3 4 0.2338 0.0000 0.5000 1
] | 2.852 | 0.5363 |
MP | Ca3N2 | data_[Ca18N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.1966]
_cell_length_b [6.1966]
_cell_length_c [16.6545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca3N2]
_chemical_formula_sum '[Ca18 N12]'
_cell_volume [553.8221]
_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
[
Ca Ca0 18 0.0000 0.3001 0.7500 1
N N1 12 0.0000 0.0000 0.1465 1
] | 0.779 | 0.2715 |
MP | Na2LiAlF6 | data_[Na8Li4Al4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6525]
_cell_length_b [7.6525]
_cell_length_c [7.6525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2LiAlF6]
_chemical_formula_sum '[Na8 Li4 Al4 F24]'
_cell_volume [448.1295]
_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 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2378 1
] | 6.546 | 0.7412 |
MP | LiVGaO4 | data_[Li4V4Ga4O16]
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
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8835]
_cell_length_b [5.8965]
_cell_length_c [8.5965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiVGaO4]
_chemical_formula_sum '[Li4 V4 Ga4 O16]'
_cell_volume [298.2333]
_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 4 0.0000 0.2500 0.3839 1
V V1 4 0.2500 0.2500 0.7500 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.0287 0.7565 1
O O4 8 0.2253 0.2500 0.9824 1
] | 1.461 | 0.3882 |
MP | GePb7N6 | data_[Ge4Pb28N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.7611]
_cell_length_b [7.3239]
_cell_length_c [12.7878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [GePb7N6]
_chemical_formula_sum '[Ge4 Pb28 N24]'
_cell_volume [1195.1535]
_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
[
Ge Ge0 4 0.0000 0.1538 0.2500 1
Pb Pb1 8 0.0048 0.2369 0.5216 1
Pb Pb2 8 0.2155 0.1814 0.1282 1
Pb Pb3 8 0.2423 0.0391 0.8640 1
Pb Pb4 4 0.0000 0.4322 0.7500 1
N N5 8 0.0369 0.0415 0.1220 1
N N6 8 0.1126 0.3279 0.2638 1
N N7 8 0.1764 0.2924 0.9643 1
] | 0.527 | 0.2122 |
MP | SeO3 | data_[Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [10.0950]
_cell_length_b [10.0950]
_cell_length_c [5.5522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [SeO3]
_chemical_formula_sum '[Se8 O24]'
_cell_volume [565.8164]
_cell_formula_units_Z [8]
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
[
Se Se0 8 0.0109 0.2212 0.9392 1
O O1 8 0.0528 0.6645 0.1046 1
O O2 8 0.0945 0.2403 0.6941 1
O O3 8 0.1014 0.1172 0.1541 1
] | 2.431 | 0.4991 |
MP | V2OF5 | data_[V2O1F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P1]
_cell_length_a [4.6322]
_cell_length_b [4.8988]
_cell_length_c [4.9058]
_cell_angle_alpha [61.2778]
_cell_angle_beta [89.3332]
_cell_angle_gamma [89.0542]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V2OF5]
_chemical_formula_sum '[V2 O1 F5]'
_cell_volume [97.6117]
_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
[
V V0 1 0.5018 0.3243 0.3427 1
V V1 1 0.9801 0.6927 0.6750 1
O O2 1 0.7575 0.9828 0.6410 1
F F3 1 0.2449 0.3740 0.6369 1
F F4 1 0.2493 0.9978 0.3544 1
F F5 1 0.2514 0.6453 0.9952 1
F F6 1 0.7567 0.3496 0.0006 1
F F7 1 0.7577 0.6351 0.3600 1
] | 1.591 | 0.4059 |
MP | MnH6(OF)3 | data_[Mn4H24O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5292]
_cell_length_b [9.6001]
_cell_length_c [8.5824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1969]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH6(OF)3]
_chemical_formula_sum '[Mn4 H24 O12 F12]'
_cell_volume [527.7187]
_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
[
Mn Mn0 2 0.0000 0.0000 0.5000 1
Mn Mn1 2 0.5000 0.0000 0.0000 1
H H2 4 0.1282 0.0999 0.8596 1
H H3 4 0.2339 0.7467 0.0433 1
H H4 4 0.2364 0.6821 0.2154 1
H H5 4 0.2461 0.2228 0.9742 1
H H6 4 0.2947 0.5336 0.7584 1
H H7 4 0.4600 0.0639 0.6745 1
O O8 4 0.1565 0.6868 0.1053 1
O O9 4 0.2399 0.1211 0.9542 1
O O10 4 0.4315 0.5491 0.7287 1
F F11 4 0.0423 0.5488 0.7941 1
F F12 4 0.2559 0.1034 0.5333 1
F F13 4 0.3412 0.6523 0.4134 1
] | 1.521 | 0.3965 |
MP | Li2MnP2O7 | data_[Li8Mn4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2524]
_cell_length_b [13.0750]
_cell_length_c [6.8163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2MnP2O7]
_chemical_formula_sum '[Li8 Mn4 P8 O28]'
_cell_volume [646.3612]
_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 8 0.2473 0.0147 0.2519 1
Mn Mn1 4 0.2470 0.7500 0.7481 1
P P2 8 0.0033 0.1379 0.9284 1
O O3 16 0.1762 0.6340 0.9393 1
O O4 8 0.0031 0.0584 0.7698 1
O O5 4 0.0036 0.2500 0.8226 1
] | 2.142 | 0.4704 |
MP | Cs2K2B10O17 | data_[Cs4K4B20O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6764]
_cell_length_b [11.4384]
_cell_length_c [11.9636]
_cell_angle_alpha [77.3237]
_cell_angle_beta [73.9502]
_cell_angle_gamma [89.9152]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2K2B10O17]
_chemical_formula_sum '[Cs4 K4 B20 O34]'
_cell_volume [854.9022]
_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
[
Cs Cs0 1 0.2488 0.9074 0.1092 1
Cs Cs1 1 0.3655 0.5950 0.8897 1
Cs Cs2 1 0.6335 0.4037 0.1117 1
Cs Cs3 1 0.7450 0.0955 0.8890 1
K K4 1 0.1913 0.8254 0.4568 1
K K5 1 0.3489 0.3278 0.4575 1
K K6 1 0.6436 0.6757 0.5433 1
K K7 1 0.8078 0.1732 0.5404 1
B B8 1 0.0450 0.3708 0.2703 1
B B9 1 0.1088 0.9847 0.6662 1
B B10 1 0.1226 0.2671 0.1018 1
B B11 1 0.1399 0.5742 0.2998 1
B B12 1 0.2010 0.1626 0.2885 1
B B13 1 0.2258 0.4846 0.6657 1
B B14 1 0.2278 0.2346 0.8958 1
B B15 1 0.3171 0.1289 0.7286 1
B B16 1 0.4410 0.9248 0.7006 1
B B17 1 0.4939 0.3363 0.7101 1
B B18 1 0.5075 0.6631 0.2872 1
B B19 1 0.5564 0.0735 0.3010 1
B B20 1 0.6831 0.8708 0.2691 1
B B21 1 0.7738 0.5148 0.3336 1
B B22 1 0.7754 0.7648 0.1021 1
B B23 1 0.7978 0.8366 0.7118 1
B B24 1 0.8604 0.4254 0.6969 1
B B25 1 0.8774 0.7321 0.8975 1
B B26 1 0.8884 0.0138 0.3352 1
B B27 1 0.9531 0.6280 0.7295 1
O O28 1 0.0559 0.3661 0.1443 1
O O29 1 0.0729 0.3998 0.6678 1
O O30 1 0.0785 0.2521 0.9979 1
O O31 1 0.0791 0.0438 0.3469 1
O O32 1 0.0970 0.2597 0.3363 1
O O33 1 0.1553 0.1003 0.6710 1
O O34 1 0.1736 0.5993 0.6745 1
O O35 1 0.1971 0.4702 0.2650 1
O O36 1 0.2012 0.1353 0.8539 1
O O37 1 0.2295 0.1809 0.1566 1
O O38 1 0.2570 0.8984 0.6725 1
O O39 1 0.2761 0.6580 0.3088 1
O O40 1 0.3927 0.3178 0.8423 1
O O41 1 0.4098 0.1568 0.3113 1
O O42 1 0.4288 0.4551 0.6522 1
O O43 1 0.4367 0.2391 0.6624 1
O O44 1 0.4626 0.0288 0.7361 1
O O45 1 0.5390 0.9719 0.2614 1
O O46 1 0.5633 0.7604 0.3351 1
O O47 1 0.5708 0.5444 0.3465 1
O O48 1 0.5875 0.8416 0.6904 1
O O49 1 0.6119 0.6803 0.1556 1
O O50 1 0.7254 0.3420 0.6866 1
O O51 1 0.7366 0.0986 0.3336 1
O O52 1 0.7706 0.8186 0.8433 1
O O53 1 0.7990 0.8644 0.1440 1
O O54 1 0.8024 0.5289 0.7332 1
O O55 1 0.8256 0.3997 0.3272 1
O O56 1 0.8447 0.8992 0.3271 1
O O57 1 0.9023 0.7396 0.6634 1
O O58 1 0.9187 0.9555 0.6529 1
O O59 1 0.9255 0.7479 0.0002 1
O O60 1 0.9277 0.6005 0.3288 1
O O61 1 0.9395 0.6319 0.8560 1
] | 4.933 | 0.6698 |
MP | Ge3PbO7 | data_[Ge24Pb8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.3514]
_cell_length_b [16.3787]
_cell_length_c [14.3261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ge3PbO7]
_chemical_formula_sum '[Ge24 Pb8 O56]'
_cell_volume [1255.6656]
_cell_formula_units_Z [8]
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 8 0.1412 0.5290 0.8244 1
Ge Ge1 8 0.1554 0.5947 0.0347 1
Ge Ge2 8 0.1762 0.6579 0.3649 1
Pb Pb3 8 0.1271 0.6869 0.6529 1
O O4 8 0.0782 0.0826 0.7498 1
O O5 8 0.1224 0.5027 0.0946 1
O O6 8 0.1234 0.1550 0.4663 1
O O7 8 0.1341 0.1642 0.0911 1
O O8 8 0.2169 0.0878 0.9204 1
O O9 8 0.2205 0.5679 0.2986 1
O O10 8 0.2397 0.7476 0.3047 1
] | 2.929 | 0.5426 |
MP | Na2Li2V3P2O13 | data_[Na8Li8V12P8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3075]
_cell_length_b [12.3487]
_cell_length_c [8.8137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Li2V3P2O13]
_chemical_formula_sum '[Na8 Li8 V12 P8 O52]'
_cell_volume [1121.2253]
_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 4 0.2017 0.5284 0.9322 1
Na Na1 4 0.2846 0.5278 0.3796 1
Li Li2 4 0.2421 0.7366 0.6315 1
Li Li3 4 0.2631 0.0861 0.1902 1
V V4 4 0.0259 0.6421 0.2580 1
V V5 4 0.2530 0.2431 0.9274 1
V V6 4 0.4735 0.6228 0.7430 1
P P7 4 0.0199 0.6152 0.6283 1
P P8 4 0.4772 0.6265 0.1203 1
O O9 4 0.0638 0.5023 0.6874 1
O O10 4 0.0713 0.6985 0.7501 1
O O11 4 0.0903 0.6460 0.4792 1
O O12 4 0.1235 0.1538 0.3593 1
O O13 4 0.1289 0.1171 0.8929 1
O O14 4 0.1567 0.6037 0.1605 1
O O15 4 0.2562 0.2401 0.1179 1
O O16 4 0.3362 0.5696 0.6538 1
O O17 4 0.3717 0.1296 0.3810 1
O O18 4 0.3871 0.1440 0.8715 1
O O19 4 0.4153 0.6394 0.9582 1
O O20 4 0.4194 0.7188 0.2188 1
O O21 4 0.4374 0.5185 0.1924 1
] | 1.789 | 0.4308 |
MP | CuHgSBr | data_[Cu4Hg4S4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [10.1025]
_cell_length_b [4.1105]
_cell_length_c [9.5789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CuHgSBr]
_chemical_formula_sum '[Cu4 Hg4 S4 Br4]'
_cell_volume [397.7744]
_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
[
Cu Cu0 4 0.0763 0.0000 0.2074 1
Hg Hg1 2 0.0000 0.5000 0.5000 1
Hg Hg2 2 0.2500 0.5000 0.7799 1
S S3 4 0.0091 0.5000 0.7546 1
Br Br4 2 0.2500 0.0000 0.0280 1
Br Br5 2 0.2500 0.0000 0.4496 1
] | 0.51 | 0.2077 |
MP | GeW2C10(BrO5)2 | data_[Ge4W8C40Br8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6666]
_cell_length_b [13.3191]
_cell_length_c [17.8700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GeW2C10(BrO5)2]
_chemical_formula_sum '[Ge4 W8 C40 Br8 O40]'
_cell_volume [1985.0947]
_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
[
Ge Ge0 4 0.2330 0.2284 0.2312 1
W W1 4 0.1466 0.1871 0.3484 1
W W2 4 0.4902 0.2028 0.8732 1
C C3 4 0.0186 0.6395 0.1205 1
C C4 4 0.0520 0.6771 0.2754 1
C C5 4 0.0938 0.1633 0.8571 1
C C6 4 0.2096 0.0399 0.3389 1
C C7 4 0.2844 0.6428 0.5593 1
C C8 4 0.3071 0.1730 0.4830 1
C C9 4 0.3928 0.0651 0.8154 1
C C10 4 0.4217 0.6568 0.0702 1
C C11 4 0.4369 0.7298 0.7165 1
C C12 4 0.4710 0.1473 0.9773 1
Br Br13 4 0.0781 0.1570 0.6196 1
Br Br14 4 0.2519 0.0942 0.1530 1
O O15 4 0.0629 0.0801 0.8616 1
O O16 4 0.1143 0.6138 0.1036 1
O O17 4 0.1561 0.6093 0.5223 1
O O18 4 0.1698 0.6686 0.3416 1
O O19 4 0.2441 0.5423 0.8344 1
O O20 4 0.3395 0.5122 0.2845 1
O O21 4 0.3712 0.5792 0.0387 1
O O22 4 0.3832 0.7418 0.7610 1
O O23 4 0.3887 0.1578 0.5564 1
O O24 4 0.4671 0.1066 0.0336 1
] | 2.196 | 0.476 |
MP | GaPbF5 | data_[Ga16Pb16F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [14.7534]
_cell_length_b [14.7534]
_cell_length_c [7.5105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [GaPbF5]
_chemical_formula_sum '[Ga16 Pb16 F80]'
_cell_volume [1634.7495]
_cell_formula_units_Z [16]
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 8 0.1665 0.6838 0.5215 1
Ga Ga1 4 0.0000 0.5000 0.0278 1
Ga Ga2 2 0.0000 0.0000 0.2843 1
Ga Ga3 2 0.0000 0.0000 0.7818 1
Pb Pb4 8 0.0486 0.7733 0.0120 1
Pb Pb5 8 0.0679 0.2423 0.5150 1
F F6 8 0.0440 0.1215 0.2796 1
F F7 8 0.0470 0.1205 0.7888 1
F F8 8 0.0480 0.6192 0.5308 1
F F9 8 0.0645 0.6137 0.0232 1
F F10 8 0.0936 0.2925 0.8545 1
F F11 8 0.1010 0.2895 0.1986 1
F F12 8 0.1044 0.7582 0.6945 1
F F13 8 0.1046 0.7533 0.3436 1
F F14 8 0.2298 0.7396 0.0150 1
F F15 4 0.0000 0.5000 0.2766 1
F F16 2 0.0000 0.0000 0.0343 1
F F17 2 0.0000 0.0000 0.5326 1
] | 4.721 | 0.6588 |
MP | K3Nb6VO19 | data_[K12Nb24V4O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.2844]
_cell_length_b [9.2844]
_cell_length_c [24.4672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [K3Nb6VO19]
_chemical_formula_sum '[K12 Nb24 V4 O76]'
_cell_volume [1826.5101]
_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
[
K K0 6 0.0000 0.4058 0.2589 1
K K1 3 0.0000 0.5833 0.5000 1
K K2 3 0.0000 0.5961 0.0000 1
Nb Nb3 6 0.0000 0.2322 0.4216 1
Nb Nb4 6 0.0000 0.2532 0.0778 1
Nb Nb5 6 0.0000 0.7571 0.1742 1
Nb Nb6 4 0.3333 0.6667 0.1312 1
Nb Nb7 2 0.0000 0.0000 0.3011 1
V V8 4 0.3333 0.6667 0.6186 1
O O9 12 0.1662 0.6844 0.1757 1
O O10 12 0.1705 0.4819 0.0794 1
O O11 12 0.1743 0.4758 0.4077 1
O O12 6 0.0000 0.1774 0.3415 1
O O13 6 0.0000 0.2100 0.1613 1
O O14 6 0.0000 0.8039 0.0906 1
O O15 6 0.0000 0.8227 0.2463 1
O O16 6 0.0000 0.8251 0.4331 1
O O17 4 0.3333 0.6667 0.3132 1
O O18 3 0.0000 0.2083 0.0000 1
O O19 3 0.0000 0.2855 0.5000 1
] | 2.341 | 0.4905 |
MP | NiH10(SeO5)2 | data_[Ni4H40Se8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5132]
_cell_length_b [7.6998]
_cell_length_c [10.9708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH10(SeO5)2]
_chemical_formula_sum '[Ni4 H40 Se8 O40]'
_cell_volume [982.4218]
_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 4 0.0000 0.0341 0.2500 1
H H1 8 0.0561 0.3745 0.3369 1
H H2 8 0.0606 0.3097 0.8339 1
H H3 8 0.1700 0.4324 0.0625 1
H H4 8 0.1845 0.2321 0.2317 1
H H5 8 0.2216 0.4848 0.9750 1
Se Se6 8 0.1329 0.1223 0.6069 1
O O7 8 0.1107 0.0515 0.1837 1
O O8 8 0.1446 0.0285 0.4762 1
O O9 8 0.1475 0.4677 0.9609 1
O O10 8 0.2153 0.3536 0.2387 1
O O11 4 0.0000 0.2334 0.7500 1
O O12 4 0.0000 0.2987 0.2500 1
] | 3.828 | 0.607 |
MP | Li2CrFe(PO4)2 | data_[Li4Cr2Fe2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
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 [4.7744]
_cell_length_b [5.9807]
_cell_length_c [10.7788]
_cell_angle_alpha [89.4597]
_cell_angle_beta [88.4959]
_cell_angle_gamma [89.6820]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CrFe(PO4)2]
_chemical_formula_sum '[Li4 Cr2 Fe2 P4 O16]'
_cell_volume [307.6548]
_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 0.0000 0.0000 0.0000 1
Li Li1 1 0.0000 0.5000 0.0000 1
Li Li2 1 0.5000 0.0000 0.5000 1
Li Li3 1 0.5000 0.5000 0.5000 1
Cr Cr4 2 0.4906 0.2521 0.2249 1
Fe Fe5 2 0.0153 0.7527 0.2800 1
P P6 2 0.0787 0.2521 0.4120 1
P P7 2 0.4131 0.2525 0.9012 1
O O8 2 0.2107 0.4587 0.3389 1
O O9 2 0.2110 0.2491 0.5424 1
O O10 2 0.2154 0.0505 0.3369 1
O O11 2 0.2397 0.7492 0.5843 1
O O12 2 0.2644 0.7493 0.1032 1
O O13 2 0.2822 0.0494 0.8298 1
O O14 2 0.2843 0.2457 0.0344 1
O O15 2 0.2846 0.4651 0.8353 1
] | 2.506 | 0.5061 |
MP | In2AgSe3Br | data_[In12Ag6Se18Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2475]
_cell_length_b [8.2475]
_cell_length_c [19.8235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [In2AgSe3Br]
_chemical_formula_sum '[In12 Ag6 Se18 Br6]'
_cell_volume [1167.7713]
_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
[
In In0 9 0.0000 0.5000 0.5000 1
In In1 3 0.0000 0.0000 0.0000 1
Ag Ag2 6 0.0000 0.0000 0.4083 1
Se Se3 18 0.0306 0.5153 0.7567 1
Br Br4 6 0.0000 0.0000 0.2557 1
] | 0.218 | 0.1152 |
MP | SiO2 | data_[Si64O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.6713]
_cell_length_b [19.2639]
_cell_length_c [23.5608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si64 O128]'
_cell_volume [3935.6553]
_cell_formula_units_Z [64]
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
[
Si Si0 16 0.1836 0.3586 0.2271 1
Si Si1 16 0.1844 0.2669 0.3361 1
Si Si2 16 0.1853 0.1434 0.0659 1
Si Si3 8 0.1818 0.0000 0.2435 1
Si Si4 8 0.1843 0.5000 0.3819 1
O O5 16 0.2224 0.0691 0.2807 1
O O6 16 0.2277 0.3064 0.1752 1
O O7 16 0.2311 0.2954 0.3981 1
O O8 16 0.2330 0.3233 0.2877 1
O O9 16 0.2370 0.0681 0.0896 1
O O10 8 0.0000 0.1488 0.0713 1
O O11 8 0.0000 0.2529 0.3337 1
O O12 8 0.0000 0.3747 0.2265 1
O O13 8 0.2142 0.5000 0.3141 1
O O14 8 0.2386 0.1511 0.0000 1
O O15 4 0.0000 0.0000 0.2270 1
O O16 4 0.0000 0.5000 0.3936 1
] | 5.767 | 0.7091 |
MP | Sn2Bi2O7 | data_[Sn16Bi16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7444]
_cell_length_b [10.7444]
_cell_length_c [10.7444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sn2Bi2O7]
_chemical_formula_sum '[Sn16 Bi16 O56]'
_cell_volume [1240.3585]
_cell_formula_units_Z [8]
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 16 0.1250 0.1250 0.1250 1
Bi Bi1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2074 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.711 | 0.5244 |
MP | FeP4 | data_[Fe4P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.0094]
_cell_length_b [10.2398]
_cell_length_c [5.5345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [FeP4]
_chemical_formula_sum '[Fe4 P16]'
_cell_volume [283.8952]
_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
[
Fe Fe0 4 0.0000 0.1742 0.2500 1
P P1 8 0.1803 0.1830 0.6327 1
P P2 8 0.2119 0.4816 0.6983 1
] | 0.829 | 0.282 |
MP | KCN | data_[K2C2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.7431]
_cell_length_b [5.4470]
_cell_length_c [3.9600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KCN]
_chemical_formula_sum '[K2 C2 N2]'
_cell_volume [123.8336]
_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 2 0.0178 0.0000 0.9673 1
C C1 2 0.0745 0.5000 0.3632 1
N N2 2 0.4087 0.0000 0.5336 1
] | 5.022 | 0.6742 |
MP | NaIn2Ag | data_[Na2In4Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.6270]
_cell_length_b [12.2966]
_cell_length_c [17.3743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NaIn2Ag]
_chemical_formula_sum '[Na2 In4 Ag2]'
_cell_volume [2484.0400]
_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
[
Na Na0 2 0.0000 0.0000 0.0000 1
In In1 4 0.2321 0.5000 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.5000 1
] | 0.106 | 0.0673 |
MP | KCu2SbSe3 | data_[K8Cu16Sb8Se24]
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
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7902]
_cell_length_b [10.9982]
_cell_length_c [19.9260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCu2SbSe3]
_chemical_formula_sum '[K8 Cu16 Sb8 Se24]'
_cell_volume [1407.5395]
_cell_formula_units_Z [8]
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 4 0.0106 0.1289 0.2110 1
K K1 4 0.4853 0.6325 0.7860 1
Cu Cu2 4 0.0567 0.1690 0.5550 1
Cu Cu3 4 0.1676 0.5502 0.5852 1
Cu Cu4 4 0.3392 0.0369 0.4179 1
Cu Cu5 4 0.3527 0.1368 0.8705 1
Sb Sb6 4 0.1202 0.6442 0.0898 1
Sb Sb7 4 0.4937 0.1457 0.0175 1
Se Se8 4 0.0001 0.5482 0.8515 1
Se Se9 4 0.0212 0.6717 0.6591 1
Se Se10 4 0.1001 0.6324 0.4644 1
Se Se11 4 0.3877 0.1276 0.5359 1
Se Se12 4 0.4721 0.1675 0.3422 1
Se Se13 4 0.4915 0.0575 0.1426 1
] | 0.696 | 0.2534 |
MP | Eu(LuS2)2 | data_[Eu4Lu8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.3620]
_cell_length_b [8.3620]
_cell_length_c [8.3075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Eu(LuS2)2]
_chemical_formula_sum '[Eu4 Lu8 S16]'
_cell_volume [580.8843]
_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
[
Eu Eu0 4 0.0000 0.0000 0.0000 1
Lu Lu1 8 0.1185 0.2500 0.6250 1
S S2 16 0.0717 0.3259 0.9346 1
] | 0.384 | 0.1718 |
MP | KSb(MoO4)2 | data_[K2Sb2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1042]
_cell_length_b [7.5581]
_cell_length_c [10.4399]
_cell_angle_alpha [90.5068]
_cell_angle_beta [100.5629]
_cell_angle_gamma [107.6459]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KSb(MoO4)2]
_chemical_formula_sum '[K2 Sb2 Mo4 O16]'
_cell_volume [376.4068]
_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 2 0.4032 0.0363 0.3117 1
Sb Sb1 2 0.0520 0.4700 0.1920 1
Mo Mo2 2 0.2121 0.3646 0.5400 1
Mo Mo3 2 0.3575 0.2444 0.9266 1
O O4 2 0.1030 0.0406 0.8546 1
O O5 2 0.1343 0.3789 0.7131 1
O O6 2 0.1358 0.6742 0.5534 1
O O7 2 0.1964 0.4275 0.9664 1
O O8 2 0.2657 0.1483 0.5385 1
O O9 2 0.3591 0.7081 0.1740 1
O O10 2 0.3718 0.4688 0.3852 1
O O11 2 0.4946 0.1902 0.0823 1
] | 2.538 | 0.509 |
MP | Zn4As2O9 | data_[Zn32As16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8927]
_cell_length_b [8.3161]
_cell_length_c [20.5600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn4As2O9]
_chemical_formula_sum '[Zn32 As16 O72]'
_cell_volume [1504.0974]
_cell_formula_units_Z [8]
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 4 0.0695 0.5719 0.3682 1
Zn Zn1 4 0.0754 0.5377 0.8677 1
Zn Zn2 4 0.1944 0.1829 0.7903 1
Zn Zn3 4 0.2514 0.5566 0.6195 1
Zn Zn4 4 0.2539 0.5564 0.1187 1
Zn Zn5 4 0.2814 0.2303 0.9442 1
Zn Zn6 4 0.3950 0.0149 0.3475 1
Zn Zn7 4 0.4422 0.5862 0.3908 1
As As8 4 0.0442 0.2407 0.5255 1
As As9 4 0.1416 0.7461 0.2481 1
As As10 4 0.3649 0.7481 0.5109 1
As As11 4 0.4686 0.2439 0.2332 1
O O12 4 0.0145 0.7440 0.7879 1
O O13 4 0.0598 0.0739 0.5804 1
O O14 4 0.0643 0.0897 0.0793 1
O O15 4 0.0869 0.6063 0.6840 1
O O16 4 0.1242 0.7475 0.0542 1
O O17 4 0.1320 0.5530 0.2161 1
O O18 4 0.1943 0.7314 0.9342 1
O O19 4 0.1984 0.2266 0.5107 1
O O20 4 0.2258 0.1103 0.3642 1
O O21 4 0.2568 0.0424 0.8769 1
O O22 4 0.3158 0.7162 0.8219 1
O O23 4 0.3400 0.2003 0.2664 1
O O24 4 0.3533 0.7491 0.6916 1
O O25 4 0.3705 0.5694 0.5546 1
O O26 4 0.4027 0.5881 0.0682 1
O O27 4 0.4346 0.0768 0.6869 1
O O28 4 0.4443 0.0898 0.1722 1
O O29 4 0.4992 0.2355 0.0203 1
] | 1.927 | 0.447 |
MP | Cr4(PO4)3 | data_[Cr8P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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 [7.6147]
_cell_length_b [8.2071]
_cell_length_c [9.6793]
_cell_angle_alpha [108.6375]
_cell_angle_beta [112.7294]
_cell_angle_gamma [94.2111]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr4(PO4)3]
_chemical_formula_sum '[Cr8 P6 O24]'
_cell_volume [515.0784]
_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
[
Cr Cr0 2 0.0274 0.8036 0.4753 1
Cr Cr1 2 0.2611 0.9086 0.9058 1
Cr Cr2 2 0.2663 0.5390 0.9186 1
Cr Cr3 2 0.2953 0.6103 0.2948 1
P P4 2 0.0304 0.2596 0.9508 1
P P5 2 0.3127 0.5588 0.6164 1
P P6 2 0.3967 0.1565 0.7481 1
O O7 2 0.0613 0.7197 0.2175 1
O O8 2 0.1130 0.0984 0.9395 1
O O9 2 0.1183 0.7385 0.9738 1
O O10 2 0.1603 0.3852 0.5287 1
O O11 2 0.1891 0.0655 0.6035 1
O O12 2 0.1937 0.4371 0.0630 1
O O13 2 0.2609 0.6732 0.5064 1
O O14 2 0.3004 0.6669 0.7772 1
O O15 2 0.4010 0.3418 0.8578 1
O O16 2 0.4485 0.0367 0.8466 1
O O17 2 0.4532 0.8216 0.3205 1
O O18 2 0.4786 0.4633 0.3477 1
] | 0.16 | 0.0918 |
MP | DyBO3 | data_[Dy12B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2432]
_cell_length_b [9.0368]
_cell_length_c [9.9216]
_cell_angle_alpha [81.3585]
_cell_angle_beta [85.7399]
_cell_angle_gamma [77.3089]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [DyBO3]
_chemical_formula_sum '[Dy12 B12 O36]'
_cell_volume [625.7897]
_cell_formula_units_Z [12]
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 2 0.0981 0.4355 0.6713 1
Dy Dy1 2 0.0985 0.9317 0.1632 1
Dy Dy2 2 0.2487 0.0431 0.4809 1
Dy Dy3 2 0.2622 0.5587 0.9729 1
Dy Dy4 2 0.4268 0.9433 0.8446 1
Dy Dy5 2 0.4353 0.4414 0.3425 1
B B6 2 0.1083 0.7518 0.4482 1
B B7 2 0.1166 0.2559 0.9489 1
B B8 2 0.1682 0.2714 0.2054 1
B B9 2 0.2195 0.7828 0.6916 1
B B10 2 0.4663 0.7793 0.3869 1
B B11 2 0.4779 0.2845 0.9224 1
O O12 2 0.0557 0.6813 0.1264 1
O O13 2 0.0618 0.1859 0.6296 1
O O14 2 0.0814 0.8373 0.5721 1
O O15 2 0.0832 0.3331 0.0805 1
O O16 2 0.1503 0.5877 0.4655 1
O O17 2 0.1531 0.0906 0.9645 1
O O18 2 0.1558 0.8751 0.8011 1
O O19 2 0.1677 0.3694 0.2993 1
O O20 2 0.2450 0.6173 0.7369 1
O O21 2 0.2458 0.1171 0.2395 1
O O22 2 0.2693 0.8167 0.3650 1
O O23 2 0.2726 0.3224 0.8736 1
O O24 2 0.4070 0.8138 0.6329 1
O O25 2 0.4288 0.8722 0.0874 1
O O26 2 0.4343 0.3678 0.5838 1
O O27 2 0.4350 0.5948 0.1492 1
O O28 2 0.4538 0.0946 0.6253 1
O O29 2 0.4738 0.3115 0.0705 1
] | 5.054 | 0.6758 |
MP | Na4PH5Se3O16 | data_[Na4P1H5Se3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1957]
_cell_length_b [7.1988]
_cell_length_c [7.2281]
_cell_angle_alpha [85.2105]
_cell_angle_beta [80.0797]
_cell_angle_gamma [79.9461]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4PH5Se3O16]
_chemical_formula_sum '[Na4 P1 H5 Se3 O16]'
_cell_volume [362.6018]
_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 0.1514 0.6530 0.3449 1
Na Na1 1 0.2125 0.9774 0.8243 1
Na Na2 1 0.7962 0.0452 0.1670 1
Na Na3 1 0.8593 0.3508 0.6830 1
P P4 1 0.2783 0.4491 0.7907 1
H H5 1 0.0655 0.6221 0.9970 1
H H6 1 0.4664 0.5092 0.5238 1
H H7 1 0.4706 0.2831 0.9670 1
H H8 1 0.5214 0.7247 0.0388 1
H H9 1 0.5279 0.0022 0.5049 1
Se Se10 1 0.2547 0.1178 0.2976 1
Se Se11 1 0.7251 0.5302 0.2079 1
Se Se12 1 0.7506 0.8784 0.7078 1
O O13 1 0.1063 0.3148 0.3594 1
O O14 1 0.1417 0.9756 0.1990 1
O O15 1 0.1441 0.3096 0.8100 1
O O16 1 0.1958 0.6239 0.9200 1
O O17 1 0.3266 0.5443 0.5881 1
O O18 1 0.3346 0.9984 0.4894 1
O O19 1 0.4525 0.1618 0.1524 1
O O20 1 0.4815 0.3610 0.8400 1
O O21 1 0.5021 0.6605 0.1714 1
O O22 1 0.5484 0.8356 0.8418 1
O O23 1 0.6715 0.4541 0.4305 1
O O24 1 0.6769 0.0083 0.5104 1
O O25 1 0.7917 0.3633 0.0593 1
O O26 1 0.8619 0.0192 0.8068 1
O O27 1 0.8772 0.6860 0.1701 1
O O28 1 0.8967 0.6864 0.6363 1
] | 3.261 | 0.5681 |
MP | Mo2P2O11 | data_[Mo8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.9916]
_cell_length_b [12.6919]
_cell_length_c [8.7257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mo2P2O11]
_chemical_formula_sum '[Mo8 P8 O44]'
_cell_volume [838.6094]
_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
[
Mo Mo0 4 0.2667 0.5014 0.3502 1
Mo Mo1 2 0.2692 0.2500 0.8174 1
Mo Mo2 2 0.3057 0.7500 0.8422 1
P P3 4 0.1834 0.5071 0.7358 1
P P4 2 0.1388 0.2500 0.4141 1
P P5 2 0.3260 0.7500 0.2472 1
O O6 4 0.0044 0.5019 0.2487 1
O O7 4 0.1860 0.5288 0.5671 1
O O8 4 0.2426 0.1514 0.3952 1
O O9 4 0.2647 0.6530 0.3298 1
O O10 4 0.2790 0.5969 0.8548 1
O O11 4 0.2856 0.0958 0.8050 1
O O12 4 0.3170 0.0245 0.1793 1
O O13 2 0.0423 0.7500 0.7171 1
O O14 2 0.0986 0.2500 0.8936 1
O O15 2 0.1151 0.2500 0.5845 1
O O16 2 0.2363 0.7500 0.0657 1
O O17 2 0.3664 0.7500 0.6728 1
O O18 2 0.4614 0.2500 0.0121 1
O O19 2 0.4739 0.2500 0.7022 1
O O20 2 0.5000 0.0000 0.5000 1
] | 1.798 | 0.4319 |
MP | CdB2F8 | data_[Cd8B16F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.9184]
_cell_length_b [13.4903]
_cell_length_c [9.2894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CdB2F8]
_chemical_formula_sum '[Cd8 B16 F64]'
_cell_volume [1117.6322]
_cell_formula_units_Z [8]
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 8 0.2178 0.6043 0.4676 1
B B1 8 0.0031 0.5582 0.7782 1
B B2 8 0.1821 0.1583 0.1054 1
F F3 8 0.0250 0.1679 0.0862 1
F F4 8 0.0779 0.1195 0.6251 1
F F5 8 0.0791 0.0161 0.3559 1
F F6 8 0.0984 0.0133 0.8202 1
F F7 8 0.1048 0.6177 0.6989 1
F F8 8 0.2212 0.1828 0.2494 1
F F9 8 0.2277 0.0599 0.0763 1
F F10 8 0.2425 0.7240 0.0107 1
] | 5.596 | 0.7014 |
MP | Na5TlSn3 | data_[Na20Tl4Sn12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2844]
_cell_length_b [13.7834]
_cell_length_c [11.5087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1004]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na5TlSn3]
_chemical_formula_sum '[Na20 Tl4 Sn12]'
_cell_volume [1115.6278]
_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 4 0.0400 0.5885 0.3454 1
Na Na1 4 0.0569 0.6871 0.0350 1
Na Na2 4 0.3447 0.0534 0.6635 1
Na Na3 4 0.3675 0.1080 0.0253 1
Na Na4 4 0.4460 0.1861 0.3708 1
Tl Tl5 4 0.2207 0.5221 0.8885 1
Sn Sn6 4 0.0620 0.1720 0.7775 1
Sn Sn7 4 0.2624 0.5937 0.6308 1
Sn Sn8 4 0.3405 0.7351 0.8315 1
] | 0.051 | 0.0383 |
MP | Hg(SbO3)2 | data_[Hg1Sb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.3585]
_cell_length_b [5.3585]
_cell_length_c [5.0530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Hg(SbO3)2]
_chemical_formula_sum '[Hg1 Sb2 O6]'
_cell_volume [125.6483]
_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
[
Hg Hg0 1 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.3333 0.6667 0.5000 1
O O2 6 0.0000 0.3710 0.2816 1
] | 0.517 | 0.2096 |
MP | CeSe2 | data_[Ce12Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [13.6732]
_cell_length_b [13.6732]
_cell_length_c [11.7889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce12 Se24]'
_cell_volume [1908.7218]
_cell_formula_units_Z [12]
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 12 0.0492 0.3421 0.4236 1
Se Se1 12 0.1506 0.3052 0.6004 1
Se Se2 6 0.0000 0.5000 0.0000 1
Se Se3 6 0.2002 0.4005 0.2500 1
] | 0.794 | 0.2747 |
MP | LiSiBiO4 | data_[Li18Si18Bi18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.5951]
_cell_length_b [13.5951]
_cell_length_c [11.0840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiSiBiO4]
_chemical_formula_sum '[Li18 Si18 Bi18 O72]'
_cell_volume [1774.1660]
_cell_formula_units_Z [18]
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 18 0.0324 0.8140 0.7782 1
Si Si1 18 0.0217 0.8112 0.0654 1
Bi Bi2 18 0.0521 0.8484 0.3922 1
O O3 18 0.0060 0.6847 0.0640 1
O O4 18 0.0561 0.8891 0.6092 1
O O5 18 0.0799 0.8815 0.1880 1
O O6 18 0.0979 0.8892 0.9471 1
] | 3.264 | 0.5684 |
MP | B10H13CSN | data_[B40H52C4S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9514]
_cell_length_b [15.1390]
_cell_length_c [11.2630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4904]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B10H13CSN]
_chemical_formula_sum '[B40 H52 C4 S4 N4]'
_cell_volume [1130.7096]
_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
[
B B0 4 0.1943 0.1926 0.6103 1
B B1 4 0.2748 0.0982 0.5568 1
B B2 4 0.2797 0.2057 0.4983 1
B B3 4 0.3100 0.6775 0.7808 1
B B4 4 0.3224 0.1000 0.7259 1
B B5 4 0.3566 0.2071 0.1193 1
B B6 4 0.3765 0.7153 0.2527 1
B B7 4 0.4717 0.5770 0.7926 1
B B8 4 0.4749 0.7499 0.9248 1
B B9 4 0.4877 0.1341 0.5593 1
H H10 4 0.0233 0.2059 0.5701 1
H H11 4 0.1380 0.6618 0.7360 1
H H12 4 0.1540 0.2238 0.3777 1
H H13 4 0.1599 0.0436 0.4768 1
H H14 4 0.2636 0.6564 0.1864 1
H H15 4 0.2782 0.1361 0.0871 1
H H16 4 0.2992 0.1888 0.7499 1
H H17 4 0.3058 0.7127 0.6708 1
H H18 4 0.3869 0.5077 0.7581 1
H H19 4 0.4309 0.7137 0.4982 1
H H20 4 0.4621 0.5937 0.0071 1
H H21 4 0.4662 0.2059 0.2612 1
H H22 4 0.4701 0.6058 0.6821 1
C C23 4 0.1738 0.5029 0.3334 1
S S24 4 0.0775 0.5652 0.3917 1
N N25 4 0.2460 0.0448 0.7877 1
] | 2.582 | 0.513 |
MP | LiIn(MoO4)2 | data_[Li4In4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2646]
_cell_length_b [8.1636]
_cell_length_c [13.0816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiIn(MoO4)2]
_chemical_formula_sum '[Li4 In4 Mo8 O32]'
_cell_volume [752.5934]
_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 4 0.0381 0.1505 0.8584 1
In In1 4 0.3808 0.1611 0.5325 1
Mo Mo2 4 0.0957 0.7109 0.9238 1
Mo Mo3 4 0.4828 0.5885 0.6722 1
O O4 4 0.0097 0.1388 0.7022 1
O O5 4 0.0778 0.1867 0.4949 1
O O6 4 0.1298 0.5792 0.4098 1
O O7 4 0.2543 0.6750 0.6469 1
O O8 4 0.3274 0.5941 0.9695 1
O O9 4 0.3592 0.2182 0.8826 1
O O10 4 0.4231 0.0626 0.6882 1
O O11 4 0.4595 0.1103 0.1116 1
] | 3.661 | 0.5961 |
MP | Al2O3 | data_[Al64O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7443]
_cell_length_b [5.6767]
_cell_length_c [27.5409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al64 O96]'
_cell_volume [1523.3554]
_cell_formula_units_Z [32]
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
[
Al Al0 4 0.0802 0.2440 0.9172 1
Al Al1 4 0.0806 0.2447 0.4206 1
Al Al2 4 0.2506 0.2503 0.7496 1
Al Al3 4 0.2508 0.2501 0.2519 1
Al Al4 4 0.4157 0.2466 0.0820 1
Al Al5 4 0.4195 0.2555 0.5803 1
Al Al6 2 0.0047 0.0000 0.8093 1
Al Al7 2 0.0050 0.0000 0.3127 1
Al Al8 2 0.1526 0.5000 0.8290 1
Al Al9 2 0.1533 0.5000 0.3314 1
Al Al10 2 0.1647 0.5000 0.0181 1
Al Al11 2 0.1648 0.0000 0.5804 1
Al Al12 2 0.1657 0.5000 0.5244 1
Al Al13 2 0.1707 0.0000 0.0826 1
Al Al14 2 0.1736 0.5000 0.1506 1
Al Al15 2 0.1747 0.5000 0.6465 1
Al Al16 2 0.3255 0.0000 0.3544 1
Al Al17 2 0.3256 0.0000 0.8538 1
Al Al18 2 0.3344 0.0000 0.4768 1
Al Al19 2 0.3351 0.5000 0.4203 1
Al Al20 2 0.3354 0.5000 0.9167 1
Al Al21 2 0.3466 0.0000 0.1716 1
Al Al22 2 0.3470 0.0000 0.6696 1
Al Al23 2 0.4966 0.5000 0.6885 1
Al Al24 2 0.4966 0.5000 0.1893 1
Al Al25 2 0.5000 0.5000 0.9934 1
O O26 4 0.0787 0.2363 0.0436 1
O O27 4 0.0827 0.2473 0.5467 1
O O28 4 0.0965 0.2525 0.7916 1
O O29 4 0.0968 0.2508 0.2942 1
O O30 4 0.2408 0.2718 0.3776 1
O O31 4 0.2410 0.2703 0.8762 1
O O32 4 0.2552 0.2369 0.1249 1
O O33 4 0.2591 0.2288 0.6222 1
O O34 4 0.4041 0.2498 0.2074 1
O O35 4 0.4044 0.2486 0.7060 1
O O36 4 0.4168 0.2514 0.4530 1
O O37 4 0.4243 0.2757 0.9540 1
O O38 2 0.0015 0.0000 0.1205 1
O O39 2 0.0025 0.0000 0.6206 1
O O40 2 0.0064 0.5000 0.8752 1
O O41 2 0.0066 0.5000 0.3765 1
O O42 2 0.1501 0.0000 0.9543 1
O O43 2 0.1648 0.5000 0.9537 1
O O44 2 0.1651 0.5000 0.4567 1
O O45 2 0.1658 0.0000 0.4529 1
O O46 2 0.1764 0.0000 0.2092 1
O O47 2 0.1767 0.0000 0.7077 1
O O48 2 0.1783 0.5000 0.2136 1
O O49 2 0.1790 0.5000 0.7097 1
O O50 2 0.3213 0.0000 0.7894 1
O O51 2 0.3226 0.0000 0.2904 1
O O52 2 0.3242 0.5000 0.7901 1
O O53 2 0.3256 0.5000 0.2926 1
O O54 2 0.3345 0.0000 0.0524 1
O O55 2 0.3349 0.0000 0.5434 1
O O56 2 0.3353 0.5000 0.5468 1
O O57 2 0.3416 0.5000 0.0435 1
O O58 2 0.4933 0.0000 0.6233 1
O O59 2 0.4967 0.0000 0.1262 1
O O60 2 0.4976 0.5000 0.8748 1
O O61 2 0.4978 0.5000 0.3797 1
] | 3.2 | 0.5636 |
MP | BaCa2I6 | data_[Ba3Ca6I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [14.0650]
_cell_length_b [14.0650]
_cell_length_c [7.2726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [BaCa2I6]
_chemical_formula_sum '[Ba3 Ca6 I18]'
_cell_volume [1245.9384]
_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 2 0.3333 0.6667 0.4960 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Ca Ca2 3 0.0000 0.3156 0.5000 1
Ca Ca3 3 0.0000 0.6497 0.0000 1
I I4 6 0.0965 0.5295 0.7548 1
I I5 6 0.1015 0.8632 0.7429 1
I I6 6 0.2108 0.4283 0.2391 1
] | 3.601 | 0.5921 |
MP | Li3VP2HO8 | data_[Li3V1P2H1O8]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1028]
_cell_length_b [5.1065]
_cell_length_c [6.2588]
_cell_angle_alpha [90.4956]
_cell_angle_beta [90.5542]
_cell_angle_gamma [114.0452]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3VP2HO8]
_chemical_formula_sum '[Li3 V1 P2 H1 O8]'
_cell_volume [148.9151]
_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 2 0.3800 0.7553 0.2398 1
Li Li1 1 0.0000 0.0000 0.5000 1
V V2 1 0.0000 0.0000 0.0000 1
P P3 2 0.3578 0.6373 0.7522 1
H H4 1 0.0000 0.5000 0.5000 1
O O5 2 0.2233 0.7028 0.5399 1
O O6 2 0.2466 0.7497 0.9436 1
O O7 2 0.2613 0.3061 0.7605 1
O O8 2 0.3116 0.2061 0.2612 1
] | 3.223 | 0.5653 |
MP | Ba5Gd8Zn4O21 | data_[Ba10Gd16Zn8O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [14.0502]
_cell_length_b [14.0502]
_cell_length_c [5.8157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba5Gd8Zn4O21]
_chemical_formula_sum '[Ba10 Gd16 Zn8 O42]'
_cell_volume [1148.0612]
_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 8 0.0334 0.3616 0.5000 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Gd Gd2 8 0.0890 0.8573 0.5000 1
Gd Gd3 8 0.1672 0.2474 0.0000 1
Zn Zn4 8 0.0410 0.7476 0.0000 1
O O5 16 0.0469 0.1785 0.2484 1
O O6 16 0.1475 0.7411 0.2460 1
O O7 8 0.0346 0.3735 0.0000 1
O O8 2 0.0000 0.0000 0.5000 1
] | 2.749 | 0.5276 |
MP | GaNi2BO5 | data_[Ga4Ni8B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.3257]
_cell_length_b [12.2884]
_cell_length_c [3.0006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [GaNi2BO5]
_chemical_formula_sum '[Ga4 Ni8 B4 O20]'
_cell_volume [343.8688]
_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
[
Ga Ga0 4 0.2389 0.1162 0.0000 1
Ni Ni1 4 0.0001 0.2815 0.5000 1
Ni Ni2 2 0.0000 0.0000 0.5000 1
Ni Ni3 2 0.0000 0.5000 0.0000 1
B B4 4 0.2279 0.8611 0.0000 1
O O5 4 0.1100 0.1430 0.5000 1
O O6 4 0.1186 0.5790 0.5000 1
O O7 4 0.1241 0.3596 0.0000 1
O O8 4 0.1514 0.9586 0.0000 1
O O9 4 0.1528 0.7629 0.0000 1
] | 3.073 | 0.5539 |
Subsets and Splits