Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
21
| CIF
stringlengths 763
2.95k
|
|---|---|---|---|
MPTS-52 | mp-651358 | Ba2ErCl7 | data_[Ba8Er4Cl28]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9180]
_cell_length_b [15.7446]
_cell_length_c [10.6644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2ErCl7]
_chemical_formula_sum '[Ba8 Er4 Cl28]'
_cell_volume [1161.4973]
_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 0.2648 0.7202 0.5491 1.0
Ba Ba1 4 0.2654 0.0608 0.6764 1.0
Er Er2 4 0.2168 0.1269 0.2180 1.0
Cl Cl3 4 0.0007 0.1045 0.4279 1.0
Cl Cl4 4 0.0020 0.2284 0.7052 1.0
Cl Cl5 4 0.1276 0.5708 0.3761 1.0
Cl Cl6 4 0.2901 0.1396 0.9729 1.0
Cl Cl7 4 0.2937 0.5395 0.7131 1.0
Cl Cl8 4 0.4861 0.1050 0.4134 1.0
Cl Cl9 4 0.4876 0.2432 0.6983 1.0
] |
MPTS-52 | mp-29084 | Ba2GdCl7 | data_[Ba8Gd4Cl28]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9589]
_cell_length_b [15.7615]
_cell_length_c [10.6988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2GdCl7]
_chemical_formula_sum '[Ba8 Gd4 Cl28]'
_cell_volume [1173.3683]
_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 0.2675 0.0607 0.1756 1.0
Ba Ba1 4 0.2678 0.7206 0.0499 1.0
Gd Gd2 4 0.2168 0.1273 0.7170 1.0
Cl Cl3 4 0.0008 0.6039 0.5711 1.0
Cl Cl4 4 0.0010 0.7261 0.2952 1.0
Cl Cl5 4 0.1312 0.5711 0.8761 1.0
Cl Cl6 4 0.2904 0.1409 0.4693 1.0
Cl Cl7 4 0.3007 0.5405 0.2099 1.0
Cl Cl8 4 0.4875 0.1048 0.9150 1.0
Cl Cl9 4 0.4895 0.2419 0.1970 1.0
] |
MPTS-52 | mp-555014 | Rb2MnF5 | data_[Rb2Mn1F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.1844]
_cell_length_b [6.1844]
_cell_length_c [4.2202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Rb2MnF5]
_chemical_formula_sum '[Rb2 Mn1 F5]'
_cell_volume [161.4116]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.5000 0.5000 1.0
Mn Mn1 1 0.0000 0.0000 0.0000 1.0
F F2 4 0.2176 0.2176 0.0000 1.0
F F3 1 0.0000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-735041 | AlVP2CNO9 | data_[Al2V2P4C2N2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9219]
_cell_length_b [8.2835]
_cell_length_c [8.8448]
_cell_angle_alpha [68.1756]
_cell_angle_beta [63.4963]
_cell_angle_gamma [83.5059]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlVP2CNO9]
_chemical_formula_sum '[Al2 V2 P4 C2 N2 O18]'
_cell_volume [481.2012]
_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
[
Al Al0 2 0.0821 0.7611 0.9667 1.0
V V1 2 0.4473 0.7691 0.3107 1.0
P P2 2 0.2316 0.9972 0.0858 1.0
P P3 2 0.2441 0.5248 0.7220 1.0
C C4 2 0.3092 0.2884 0.2985 1.0
N N5 2 0.1719 0.2208 0.4307 1.0
O O6 2 0.0380 0.0778 0.1373 1.0
O O7 2 0.0829 0.3823 0.8235 1.0
O O8 2 0.2163 0.6448 0.8274 1.0
O O9 2 0.2355 0.8557 0.0097 1.0
O O10 2 0.2493 0.6321 0.5346 1.0
O O11 2 0.2633 0.9137 0.2588 1.0
O O12 2 0.3903 0.1414 0.9465 1.0
O O13 2 0.4372 0.4436 0.6946 1.0
O O14 2 0.4520 0.1339 0.6227 1.0
] |
MPTS-52 | mp-1203272 | H13C2Cl3O8 | data_[H26C4Cl6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6880]
_cell_length_b [8.7877]
_cell_length_c [9.1847]
_cell_angle_alpha [88.6457]
_cell_angle_beta [62.3111]
_cell_angle_gamma [73.5185]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C2Cl3O8]
_chemical_formula_sum '[H26 C4 Cl6 O16]'
_cell_volume [590.5596]
_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
[
H H0 2 0.0055 0.5397 0.8138 1.0
H H1 2 0.0074 0.3186 0.7411 1.0
H H2 2 0.0137 0.0525 0.7453 1.0
H H3 2 0.0292 0.2550 0.1429 1.0
H H4 2 0.1420 0.5276 0.2736 1.0
H H5 2 0.1675 0.6148 0.8269 1.0
H H6 2 0.1888 0.0657 0.7461 1.0
H H7 2 0.1957 0.0896 0.2194 1.0
H H8 2 0.2174 0.0300 0.0419 1.0
H H9 2 0.2264 0.1151 0.4625 1.0
H H10 2 0.2941 0.2401 0.3380 1.0
H H11 2 0.3368 0.8376 0.8185 1.0
H H12 2 0.4566 0.9519 0.7719 1.0
C C13 2 0.4447 0.6446 0.2925 1.0
C C14 2 0.4734 0.4592 0.2680 1.0
Cl Cl15 2 0.2178 0.7499 0.4429 1.0
Cl Cl16 2 0.4015 0.3153 0.6489 1.0
Cl Cl17 2 0.4885 0.7087 0.0945 1.0
O O18 2 0.0298 0.5633 0.2617 1.0
O O19 2 0.0327 0.6312 0.8720 1.0
O O20 2 0.1020 0.1145 0.7034 1.0
O O21 2 0.1277 0.0829 0.1580 1.0
O O22 2 0.2884 0.1283 0.3434 1.0
O O23 2 0.3277 0.9525 0.8354 1.0
O O24 2 0.3348 0.4220 0.2908 1.0
O O25 2 0.3677 0.6342 0.7782 1.0
] |
MPTS-52 | mp-15281 | Sm3ReO7 | data_[Sm12Re4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.8178]
_cell_length_b [7.4613]
_cell_length_c [7.5718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sm3ReO7]
_chemical_formula_sum '[Sm12 Re4 O28]'
_cell_volume [611.1574]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.2246 0.2024 0.7500 1.0
Sm Sm1 4 0.0000 0.5000 0.0000 1.0
Re Re2 4 0.0000 0.0000 0.0000 1.0
O O3 16 0.1271 0.1877 0.0369 1.0
O O4 8 0.1320 0.4769 0.7500 1.0
O O5 4 0.0000 0.0813 0.7500 1.0
] |
MPTS-52 | mp-29091 | Ti(CuS)4 | data_[Ti2Cu8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.4425]
_cell_length_b [5.4425]
_cell_length_c [10.6109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ti(CuS)4]
_chemical_formula_sum '[Ti2 Cu8 S8]'
_cell_volume [314.2999]
_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
[
Ti Ti0 2 0.0000 0.0000 0.0000 1.0
Cu Cu1 4 0.0000 0.0000 0.2581 1.0
Cu Cu2 4 0.0000 0.5000 0.0000 1.0
S S3 8 0.2442 0.7558 0.8746 1.0
] |
MPTS-52 | mp-758356 | P2H12N7Cl | data_[P4H24N14Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
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 [P-1]
_cell_length_a [5.9261]
_cell_length_b [7.4748]
_cell_length_c [11.0457]
_cell_angle_alpha [109.7474]
_cell_angle_beta [103.4526]
_cell_angle_gamma [91.1733]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H12N7Cl]
_chemical_formula_sum '[P4 H24 N14 Cl2]'
_cell_volume [445.2385]
_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
[
P P0 2 0.2327 0.3087 0.5699 1.0
P P1 2 0.4007 0.6535 0.8063 1.0
H H2 2 0.0972 0.7472 0.3674 1.0
H H3 2 0.1540 0.6627 0.4973 1.0
H H4 2 0.1825 0.9174 0.8273 1.0
H H5 2 0.1876 0.4327 0.8560 1.0
H H6 2 0.1952 0.1425 0.3460 1.0
H H7 2 0.2133 0.4167 0.1715 1.0
H H8 2 0.2148 0.6585 0.9688 1.0
H H9 2 0.2360 0.2289 0.0362 1.0
H H10 2 0.2510 0.0189 0.5993 1.0
H H11 2 0.3848 0.3468 0.4051 1.0
H H12 2 0.4753 0.9741 0.8456 1.0
H H13 2 0.4916 0.8339 0.3142 1.0
N N14 2 0.0509 0.7393 0.4496 1.0
N N15 2 0.2169 0.5757 0.8737 1.0
N N16 2 0.2465 0.2761 0.4174 1.0
N N17 2 0.3178 0.3233 0.1280 1.0
N N18 2 0.3341 0.1549 0.6404 1.0
N N19 2 0.3474 0.8770 0.8405 1.0
N N20 2 0.3669 0.5177 0.6541 1.0
Cl Cl21 2 0.1291 0.8407 0.1774 1.0
] |
MPTS-52 | mp-836221 | WN2(OF4)2 | data_[W4N8O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2946]
_cell_length_b [5.8805]
_cell_length_c [12.5962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [WN2(OF4)2]
_chemical_formula_sum '[W4 N8 O8 F32]'
_cell_volume [688.4621]
_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
[
W W0 4 0.2276 0.2500 0.1291 1.0
N N1 4 0.0043 0.7500 0.2715 1.0
N N2 4 0.2464 0.2500 0.4350 1.0
O O3 4 0.0490 0.2500 0.8067 1.0
O O4 4 0.1319 0.2500 0.4574 1.0
F F5 8 0.0999 0.5444 0.6213 1.0
F F6 8 0.1409 0.5274 0.0680 1.0
F F7 8 0.2251 0.0450 0.2562 1.0
F F8 4 0.0250 0.2500 0.1703 1.0
F F9 4 0.2250 0.7500 0.4773 1.0
] |
MPTS-52 | mp-662567 | Nd12Cu6O25 | data_[Nd24Cu12O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2373]
_cell_length_b [3.7738]
_cell_length_c [18.4461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd12Cu6O25]
_chemical_formula_sum '[Nd24 Cu12 O50]'
_cell_volume [1122.1861]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0316 0.0000 0.7356 1.0
Nd Nd1 4 0.0524 0.5000 0.9291 1.0
Nd Nd2 4 0.1431 0.0000 0.6029 1.0
Nd Nd3 4 0.1516 0.5000 0.2334 1.0
Nd Nd4 4 0.1693 0.0000 0.4217 1.0
Nd Nd5 4 0.2390 0.0000 0.9023 1.0
Cu Cu6 4 0.0162 0.5000 0.4260 1.0
Cu Cu7 4 0.1039 0.0000 0.0808 1.0
Cu Cu8 4 0.1895 0.5000 0.7520 1.0
O O9 4 0.0182 0.0000 0.4108 1.0
O O10 4 0.0281 0.0000 0.1659 1.0
O O11 4 0.0706 0.5000 0.3098 1.0
O O12 4 0.0859 0.5000 0.6635 1.0
O O13 4 0.1035 0.5000 0.0820 1.0
O O14 4 0.1145 0.5000 0.5137 1.0
O O15 4 0.1231 0.5000 0.8412 1.0
O O16 4 0.1692 0.0000 0.9890 1.0
O O17 4 0.1880 0.0000 0.7526 1.0
O O18 4 0.2106 0.0000 0.1575 1.0
O O19 4 0.2224 0.0000 0.3137 1.0
O O20 4 0.2499 0.0000 0.5571 1.0
O O21 2 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-662563 | CsFe2Se3 | data_[Cs4Fe8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.8561]
_cell_length_b [12.3673]
_cell_length_c [5.4688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsFe2Se3]
_chemical_formula_sum '[Cs4 Fe8 Se12]'
_cell_volume [666.6034]
_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 0.3354 0.2500 1.0
Fe Fe1 8 0.1284 0.0000 0.0000 1.0
Se Se2 8 0.2343 0.3929 0.7500 1.0
Se Se3 4 0.0000 0.1264 0.7500 1.0
] |
MPTS-52 | mp-662556 | Re(TeBr2)2 | data_[Re8Te16Br32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.6976]
_cell_length_b [11.6976]
_cell_length_c [14.6739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Re(TeBr2)2]
_chemical_formula_sum '[Re8 Te16 Br32]'
_cell_volume [2007.8789]
_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
[
Re Re0 8 0.0337 0.6169 0.1787 1.0
Te Te1 8 0.0520 0.6801 0.3512 1.0
Te Te2 8 0.1959 0.7762 0.1241 1.0
Br Br3 8 0.0429 0.1687 0.1613 1.0
Br Br4 8 0.0545 0.6441 0.9986 1.0
Br Br5 8 0.1162 0.8299 0.5784 1.0
Br Br6 8 0.1233 0.2812 0.7340 1.0
] |
MPTS-52 | mp-662547 | PSeCl9 | data_[P8Se8Cl72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [17.3984]
_cell_length_b [12.3086]
_cell_length_c [12.2455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [PSeCl9]
_chemical_formula_sum '[P8 Se8 Cl72]'
_cell_volume [2622.3600]
_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
[
P P0 8 0.0096 0.7287 0.9917 1.0
Se Se1 4 0.2500 0.1058 0.7707 1.0
Se Se2 4 0.2500 0.5294 0.7002 1.0
Cl Cl3 8 0.0493 0.1352 0.3922 1.0
Cl Cl4 8 0.0604 0.1788 0.0744 1.0
Cl Cl5 8 0.0698 0.6361 0.0917 1.0
Cl Cl6 8 0.0815 0.6807 0.4083 1.0
Cl Cl7 8 0.1103 0.5331 0.7062 1.0
Cl Cl8 8 0.1112 0.0969 0.7766 1.0
Cl Cl9 4 0.2500 0.0685 0.0248 1.0
Cl Cl10 4 0.2500 0.1295 0.5924 1.0
Cl Cl11 4 0.2500 0.1841 0.3067 1.0
Cl Cl12 4 0.2500 0.5819 0.2586 1.0
Cl Cl13 4 0.2500 0.6100 0.8747 1.0
Cl Cl14 4 0.2500 0.6893 0.6121 1.0
] |
MPTS-52 | mp-29096 | Hg3(SBr)2 | data_[Hg24S16Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/m]
_cell_length_a [18.6894]
_cell_length_b [9.5339]
_cell_length_c [10.6178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg3(SBr)2]
_chemical_formula_sum '[Hg24 S16 Br16]'
_cell_volume [1698.9433]
_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
[
Hg Hg0 8 0.0727 0.2666 0.2941 1.0
Hg Hg1 8 0.1304 0.2631 0.0041 1.0
Hg Hg2 4 0.0750 0.0000 0.7284 1.0
Hg Hg3 4 0.2158 0.0000 0.2841 1.0
S S4 8 0.0678 0.2551 0.7489 1.0
S S5 8 0.1945 0.2548 0.2595 1.0
Br Br6 4 0.1176 0.0000 0.4863 1.0
Br Br7 4 0.1191 0.5000 0.4958 1.0
Br Br8 4 0.2498 0.0000 0.0035 1.0
Br Br9 2 0.0000 0.0000 0.0000 1.0
Br Br10 2 0.0000 0.5000 0.0000 1.0
] |
MPTS-52 | mp-15521 | Ba2LiSi3 | data_[Ba32Li16Si48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.7597]
_cell_length_b [15.2312]
_cell_length_c [19.5569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ba2LiSi3]
_chemical_formula_sum '[Ba32 Li16 Si48]'
_cell_volume [2609.3156]
_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
[
Ba Ba0 16 0.0000 0.0000 0.1243 1.0
Ba Ba1 16 0.0000 0.0000 0.3748 1.0
Li Li2 16 0.0000 0.1676 0.0000 1.0
Si Si3 32 0.0131 0.1713 0.7536 1.0
Si Si4 16 0.0000 0.1578 0.5000 1.0
] |
MPTS-52 | mp-17114 | Nd2Sn2O7 | data_[Nd16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7155]
_cell_length_b [10.7155]
_cell_length_c [10.7155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Nd2Sn2O7]
_chemical_formula_sum '[Nd16 Sn16 O56]'
_cell_volume [1230.3779]
_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
[
Nd Nd0 16 0.1250 0.1250 0.6250 1.0
Sn Sn1 16 0.1250 0.1250 0.1250 1.0
O O2 48 0.0000 0.0000 0.2092 1.0
O O3 8 0.0000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-15483 | Zn3(AsO4)2 | data_[Zn12As8O32]
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 [6.7244]
_cell_length_b [9.0148]
_cell_length_c [11.1428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn3(AsO4)2]
_chemical_formula_sum '[Zn12 As8 O32]'
_cell_volume [674.0815]
_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
[
Zn Zn0 4 0.0805 0.2166 0.5784 1.0
Zn Zn1 4 0.2471 0.6440 0.1346 1.0
Zn Zn2 4 0.3815 0.0211 0.1161 1.0
As As3 4 0.1063 0.0613 0.8529 1.0
As As4 4 0.4174 0.6313 0.8640 1.0
O O5 4 0.0505 0.2400 0.8934 1.0
O O6 4 0.0784 0.0656 0.1194 1.0
O O7 4 0.1266 0.0478 0.6983 1.0
O O8 4 0.2179 0.6582 0.9535 1.0
O O9 4 0.3261 0.5027 0.4234 1.0
O O10 4 0.3360 0.6686 0.7152 1.0
O O11 4 0.3915 0.2486 0.0929 1.0
O O12 4 0.4770 0.0515 0.3566 1.0
] |
MPTS-52 | mp-29092 | Ba3(GeN)2 | data_[Ba6Ge4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.7257]
_cell_length_b [4.1066]
_cell_length_c [10.2361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba3(GeN)2]
_chemical_formula_sum '[Ba6 Ge4 N4]'
_cell_volume [374.4671]
_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 0.0272 0.7500 0.1732 1.0
Ba Ba1 2 0.1873 0.2500 0.5591 1.0
Ba Ba2 2 0.3858 0.2500 0.1436 1.0
Ge Ge3 2 0.2472 0.7500 0.8473 1.0
Ge Ge4 2 0.4211 0.7500 0.4449 1.0
N N5 2 0.0710 0.7500 0.6760 1.0
N N6 2 0.1820 0.7500 0.9992 1.0
] |
MPTS-52 | mp-22010 | Ta2CuO6 | data_[Ta4Cu2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.7946]
_cell_length_b [4.7946]
_cell_length_c [9.1649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ta2CuO6]
_chemical_formula_sum '[Ta4 Cu2 O12]'
_cell_volume [210.6854]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.3315 1.0
Cu Cu1 2 0.0000 0.0000 0.0000 1.0
O O2 8 0.2040 0.7960 0.1759 1.0
O O3 4 0.1875 0.8125 0.5000 1.0
] |
MPTS-52 | mp-3704 | Cs2Mn3Se4 | data_[Cs8Mn12Se16]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.3324]
_cell_length_b [12.2367]
_cell_length_c [14.7434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs2Mn3Se4]
_chemical_formula_sum '[Cs8 Mn12 Se16]'
_cell_volume [1142.4343]
_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 0.2346 0.1210 0.5000 1.0
Mn Mn1 8 0.0000 0.2297 0.2500 1.0
Mn Mn2 4 0.0000 0.5000 0.2500 1.0
Se Se3 16 0.2204 0.3665 0.3474 1.0
] |
MPTS-52 | mp-562216 | Ba2CoSi2O7 | data_[Ba8Co4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.5562]
_cell_length_b [10.8907]
_cell_length_c [8.5690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2CoSi2O7]
_chemical_formula_sum '[Ba8 Co4 Si8 O28]'
_cell_volume [744.2232]
_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 8 0.2273 0.0410 0.4741 1.0
Co Co1 4 0.0000 0.2574 0.7500 1.0
Si Si2 8 0.1133 0.2811 0.1378 1.0
O O3 8 0.0271 0.3515 0.9565 1.0
O O4 8 0.1089 0.1322 0.1332 1.0
O O5 8 0.2004 0.1574 0.7645 1.0
O O6 4 0.0000 0.3334 0.2500 1.0
] |
MPTS-52 | mp-29513 | CsXeF7 | data_[Cs4Xe4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.8097]
_cell_length_b [8.8097]
_cell_length_c [8.8097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CsXeF7]
_chemical_formula_sum '[Cs4 Xe4 F28]'
_cell_volume [683.7278]
_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 0.1000 0.1000 0.1000 1.0
Xe Xe1 4 0.0969 0.5969 0.9031 1.0
F F2 12 0.0854 0.8238 0.8484 1.0
F F3 12 0.1049 0.6962 0.1169 1.0
F F4 4 0.0433 0.9567 0.4567 1.0
] |
MPTS-52 | mp-697084 | HPbIO | data_[H4Pb4I4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
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 [Pnma]
_cell_length_a [7.9452]
_cell_length_b [4.2599]
_cell_length_c [10.6427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HPbIO]
_chemical_formula_sum '[H4 Pb4 I4 O4]'
_cell_volume [360.2084]
_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
[
H H0 4 0.1889 0.7500 0.1094 1.0
Pb Pb1 4 0.1818 0.2500 0.9191 1.0
I I2 4 0.0472 0.7500 0.6791 1.0
O O3 4 0.1168 0.7500 0.0350 1.0
] |
MPTS-52 | mp-699535 | MoSCl7O | data_[Mo4S4Cl28O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
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 [10.0282]
_cell_length_b [9.5534]
_cell_length_c [12.8467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoSCl7O]
_chemical_formula_sum '[Mo4 S4 Cl28 O4]'
_cell_volume [1116.7228]
_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 0.3440 0.6615 0.9984 1.0
S S1 4 0.2180 0.2380 0.0132 1.0
Cl Cl2 4 0.0550 0.1372 0.8825 1.0
Cl Cl3 4 0.1053 0.1718 0.5944 1.0
Cl Cl4 4 0.1674 0.5003 0.8635 1.0
Cl Cl5 4 0.2808 0.6789 0.3469 1.0
Cl Cl6 4 0.3196 0.0813 0.1222 1.0
Cl Cl7 4 0.4356 0.2081 0.8999 1.0
Cl Cl8 4 0.4666 0.0450 0.6144 1.0
O O9 4 0.2444 0.7153 0.0700 1.0
] |
MPTS-52 | mp-29095 | H4SO5 | data_[H16S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4783]
_cell_length_b [7.0695]
_cell_length_c [8.1967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4SO5]
_chemical_formula_sum '[H16 S4 O20]'
_cell_volume [412.3606]
_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
[
H H0 4 0.1134 0.1832 0.6070 1.0
H H1 4 0.2349 0.6632 0.2949 1.0
H H2 4 0.2802 0.6226 0.7227 1.0
H H3 4 0.4143 0.7036 0.9125 1.0
S S4 4 0.2535 0.1531 0.9612 1.0
O O5 4 0.0756 0.2458 0.9935 1.0
O O6 4 0.1754 0.0667 0.7888 1.0
O O7 4 0.2796 0.7029 0.8259 1.0
O O8 4 0.3314 0.0091 0.0918 1.0
O O9 4 0.3882 0.1947 0.4646 1.0
] |
MPTS-52 | mp-3688 | Er2Sn2O7 | data_[Er16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.4475]
_cell_length_b [10.4475]
_cell_length_c [10.4475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Er2Sn2O7]
_chemical_formula_sum '[Er16 Sn16 O56]'
_cell_volume [1140.3355]
_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
[
Er Er0 16 0.1250 0.1250 0.6250 1.0
Sn Sn1 16 0.1250 0.1250 0.1250 1.0
O O2 48 0.0000 0.0000 0.2156 1.0
O O3 8 0.0000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-29077 | LiBiO3 | data_[Li8Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [5.0373]
_cell_length_b [9.0208]
_cell_length_c [10.9459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [LiBiO3]
_chemical_formula_sum '[Li8 Bi8 O24]'
_cell_volume [497.3847]
_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 8 0.0006 0.2124 0.5966 1.0
Bi Bi1 8 0.0037 0.0861 0.8634 1.0
O O2 8 0.1900 0.0954 0.0426 1.0
O O3 8 0.2248 0.5845 0.7999 1.0
O O4 4 0.2500 0.2500 0.2779 1.0
O O5 4 0.2500 0.7500 0.0503 1.0
] |
MPTS-52 | mp-5927 | Cs2Mn3Te4 | data_[Cs8Mn12Te16]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.6651]
_cell_length_b [13.0967]
_cell_length_c [15.5999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs2Mn3Te4]
_chemical_formula_sum '[Cs8 Mn12 Te16]'
_cell_volume [1361.7296]
_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 0.2359 0.1232 0.0000 1.0
Mn Mn1 8 0.0000 0.2363 0.2500 1.0
Mn Mn2 4 0.0000 0.5000 0.2500 1.0
Te Te3 16 0.2283 0.3693 0.1496 1.0
] |
MPTS-52 | mp-30056 | CsCaBr3 | data_[Cs1Ca1Br3]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.7726]
_cell_length_b [5.7726]
_cell_length_c [5.7726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsCaBr3]
_chemical_formula_sum '[Cs1 Ca1 Br3]'
_cell_volume [192.3606]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1.0
Ca Ca1 1 0.5000 0.5000 0.5000 1.0
Br Br2 3 0.0000 0.5000 0.5000 1.0
] |
MPTS-52 | mp-29037 | BaV3O8 | data_[Ba2V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6084]
_cell_length_b [5.6383]
_cell_length_c [8.3857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaV3O8]
_chemical_formula_sum '[Ba2 V6 O16]'
_cell_volume [343.2757]
_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 0.2157 0.7500 0.8982 1.0
V V1 2 0.0694 0.7500 0.3611 1.0
V V2 2 0.2951 0.2500 0.2219 1.0
V V3 2 0.4145 0.2500 0.6818 1.0
O O4 4 0.1305 0.0028 0.2711 1.0
O O5 4 0.4768 0.5030 0.2013 1.0
O O6 2 0.1679 0.7500 0.5668 1.0
O O7 2 0.1772 0.2500 0.0164 1.0
O O8 2 0.1821 0.2500 0.6886 1.0
O O9 2 0.4278 0.2500 0.4856 1.0
] |
MPTS-52 | mp-30060 | Sn5(BRh3)2 | data_[Sn5B2Rh6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.6773]
_cell_length_b [6.6773]
_cell_length_c [5.6322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Sn5(BRh3)2]
_chemical_formula_sum '[Sn5 B2 Rh6]'
_cell_volume [217.4782]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 3 0.0000 0.5959 0.0000 1.0
Sn Sn1 2 0.3333 0.6667 0.5000 1.0
B B2 1 0.0000 0.0000 0.0000 1.0
B B3 1 0.0000 0.0000 0.5000 1.0
Rh Rh4 6 0.0000 0.2511 0.2529 1.0
] |
MPTS-52 | mp-30061 | Sn4BRh6 | data_[Sn8B2Rh12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6771]
_cell_length_b [5.6771]
_cell_length_c [13.8793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sn4BRh6]
_chemical_formula_sum '[Sn8 B2 Rh12]'
_cell_volume [387.3882]
_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
[
Sn Sn0 4 0.3333 0.6667 0.4230 1.0
Sn Sn1 2 0.0000 0.0000 0.2500 1.0
Sn Sn2 2 0.3333 0.6667 0.7500 1.0
B B3 2 0.0000 0.0000 0.0000 1.0
Rh Rh4 12 0.1679 0.3359 0.5933 1.0
] |
MPTS-52 | mp-16929 | Pr3Si6N11 | data_[Pr6Si12N22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.1797]
_cell_length_b [10.1797]
_cell_length_c [4.8990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Pr3Si6N11]
_chemical_formula_sum '[Pr6 Si12 N22]'
_cell_volume [507.6702]
_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
[
Pr Pr0 4 0.1820 0.3180 0.3666 1.0
Pr Pr1 2 0.0000 0.0000 0.3522 1.0
Si Si2 8 0.0794 0.7913 0.8949 1.0
Si Si3 4 0.1173 0.6173 0.4057 1.0
N N4 8 0.0760 0.7698 0.5425 1.0
N N5 8 0.0792 0.1792 0.0054 1.0
N N6 4 0.1544 0.6544 0.0603 1.0
N N7 2 0.0000 0.5000 0.4311 1.0
] |
MPTS-52 | mp-15155 | Na2Sm2Ti3O10 | data_[Na4Sm4Ti6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8367]
_cell_length_b [3.8367]
_cell_length_c [28.6980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na2Sm2Ti3O10]
_chemical_formula_sum '[Na4 Sm4 Ti6 O20]'
_cell_volume [422.4519]
_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 0.0000 0.0000 0.2878 1.0
Sm Sm1 4 0.0000 0.0000 0.4246 1.0
Ti Ti2 4 0.0000 0.0000 0.1460 1.0
Ti Ti3 2 0.0000 0.0000 0.0000 1.0
O O4 8 0.0000 0.5000 0.1308 1.0
O O5 4 0.0000 0.0000 0.0674 1.0
O O6 4 0.0000 0.0000 0.2076 1.0
O O7 4 0.0000 0.5000 0.0000 1.0
] |
MPTS-52 | mp-15147 | K2VCuS4 | data_[K16V8Cu8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.4288]
_cell_length_b [13.1200]
_cell_length_c [22.9964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2VCuS4]
_chemical_formula_sum '[K16 V8 Cu8 S32]'
_cell_volume [1637.9214]
_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 16 0.0000 0.0000 0.3212 1.0
V V1 8 0.0000 0.0000 0.5000 1.0
Cu Cu2 8 0.0000 0.0000 0.0000 1.0
S S3 32 0.0192 0.1531 0.8044 1.0
] |
MPTS-52 | mp-28534 | CaInBr3 | data_[Ca4In4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3018]
_cell_length_b [14.3893]
_cell_length_c [10.9613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaInBr3]
_chemical_formula_sum '[Ca4 In4 Br12]'
_cell_volume [678.5099]
_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 4 0.0000 0.5000 0.0000 1.0
In In1 4 0.0000 0.2363 0.7500 1.0
Br Br2 8 0.0000 0.1332 0.0471 1.0
Br Br3 4 0.0000 0.4306 0.2500 1.0
] |
MPTS-52 | mp-15123 | Th(AlC)4 | data_[Th2Al8C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.2475]
_cell_length_b [8.2475]
_cell_length_c [3.3425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Th(AlC)4]
_chemical_formula_sum '[Th2 Al8 C8]'
_cell_volume [227.3595]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 2 0.0000 0.0000 0.0000 1.0
Al Al1 8 0.1415 0.3210 0.5000 1.0
C C2 8 0.0890 0.7483 0.5000 1.0
] |
MPTS-52 | mp-15120 | RbFe2Se3 | data_[Rb4Fe8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.6849]
_cell_length_b [12.1410]
_cell_length_c [5.4538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbFe2Se3]
_chemical_formula_sum '[Rb4 Fe8 Se12]'
_cell_volume [641.2822]
_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
[
Rb Rb0 4 0.0000 0.3343 0.2500 1.0
Fe Fe1 8 0.1309 0.0000 0.0000 1.0
Se Se2 8 0.2312 0.3876 0.7500 1.0
Se Se3 4 0.0000 0.1296 0.7500 1.0
] |
MPTS-52 | mp-735586 | KFe2H(SeO3)4 | data_[K2Fe4H2Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
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 [P2]
_cell_length_a [10.2110]
_cell_length_b [5.3710]
_cell_length_c [10.7857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [KFe2H(SeO3)4]
_chemical_formula_sum '[K2 Fe4 H2 Se8 O24]'
_cell_volume [587.3957]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.5049 0.5000 1.0
K K1 1 0.5000 0.4299 0.0000 1.0
Fe Fe2 2 0.2538 0.9975 0.7405 1.0
Fe Fe3 2 0.2556 0.4861 0.2424 1.0
H H4 2 0.0149 0.8120 0.2651 1.0
Se Se5 2 0.0922 0.4668 0.8477 1.0
Se Se6 2 0.2280 0.9816 0.0634 1.0
Se Se7 2 0.2629 0.9925 0.4237 1.0
Se Se8 2 0.4051 0.5087 0.6448 1.0
O O9 2 0.0708 0.4310 0.1364 1.0
O O10 2 0.0807 0.7793 0.7730 1.0
O O11 2 0.1178 0.2873 0.7223 1.0
O O12 2 0.1676 0.7926 0.3180 1.0
O O13 2 0.1916 0.9188 0.5573 1.0
O O14 2 0.1927 0.2784 0.3855 1.0
O O15 2 0.2890 0.0661 0.9256 1.0
O O16 2 0.3057 0.7004 0.0981 1.0
O O17 2 0.3221 0.1841 0.1627 1.0
O O18 2 0.3584 0.6796 0.7700 1.0
O O19 2 0.4012 0.2068 0.7010 1.0
O O20 2 0.4269 0.5545 0.3474 1.0
] |
MPTS-52 | mp-555235 | SiO2 | data_[Si8O16]
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 [Cc]
_cell_length_a [5.1240]
_cell_length_b [8.7975]
_cell_length_c [8.5330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [384.5101]
_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
[
Si Si0 4 0.0758 0.3068 0.7119 1.0
Si Si1 4 0.0765 0.3591 0.3375 1.0
O O2 4 0.0895 0.3320 0.5248 1.0
O O3 4 0.1465 0.4638 0.8041 1.0
O O4 4 0.2835 0.2485 0.2530 1.0
O O5 4 0.2854 0.1770 0.7663 1.0
] |
MPTS-52 | mp-863033 | Rb4P2PbSe8 | data_[Rb16P8Pb4Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [9.5294]
_cell_length_b [19.3927]
_cell_length_c [10.6169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Rb4P2PbSe8]
_chemical_formula_sum '[Rb16 P8 Pb4 Se32]'
_cell_volume [1962.0106]
_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
[
Rb Rb0 8 0.0000 0.2358 0.2500 1.0
Rb Rb1 8 0.1155 0.4136 0.0000 1.0
P P2 8 0.2017 0.8743 0.5000 1.0
Pb Pb3 4 0.0000 0.0000 0.2500 1.0
Se Se4 16 0.2099 0.4254 0.3289 1.0
Se Se5 8 0.0294 0.8955 0.0000 1.0
Se Se6 8 0.2452 0.2629 0.5000 1.0
] |
MPTS-52 | mp-15079 | Cs4KLiGa2F12 | data_[Cs12K3Li3Ga6F36]
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
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.4343]
_cell_length_b [6.4343]
_cell_length_c [31.2414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs4KLiGa2F12]
_chemical_formula_sum '[Cs12 K3 Li3 Ga6 F36]'
_cell_volume [1120.1156]
_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 6 0.0000 0.0000 0.1330 1.0
Cs Cs1 6 0.0000 0.0000 0.2856 1.0
K K2 3 0.0000 0.0000 0.0000 1.0
Li Li3 3 -0.0000 -0.0000 0.5000 1.0
Ga Ga4 6 0.0000 0.0000 0.4156 1.0
F F5 18 0.0475 0.5238 0.2849 1.0
F F6 18 0.0600 0.5300 0.1219 1.0
] |
MPTS-52 | mp-15059 | GdSnF7 | data_[Gd4Sn4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1116]
_cell_length_b [5.7279]
_cell_length_c [12.2517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdSnF7]
_chemical_formula_sum '[Gd4 Sn4 F28]'
_cell_volume [566.3430]
_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
[
Gd Gd0 4 0.1870 0.7421 0.7654 1.0
Sn Sn1 4 0.2730 0.2436 0.5433 1.0
F F2 4 0.0263 0.2408 0.4466 1.0
F F3 4 0.0294 0.0796 0.2337 1.0
F F4 4 0.2553 0.0434 0.6714 1.0
F F5 4 0.2699 0.5197 0.6423 1.0
F F6 4 0.2820 0.5475 0.9547 1.0
F F7 4 0.2920 0.0477 0.9197 1.0
F F8 4 0.4810 0.7297 0.8593 1.0
] |
MPTS-52 | mp-15056 | NaZr2TiF11 | data_[Na2Zr4Ti2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2846]
_cell_length_b [6.8814]
_cell_length_c [7.9319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaZr2TiF11]
_chemical_formula_sum '[Na2 Zr4 Ti2 F22]'
_cell_volume [455.1078]
_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 1.0
Zr Zr1 4 0.0043 0.5000 0.2346 1.0
Ti Ti2 2 0.0000 0.0000 0.5000 1.0
F F3 8 0.0144 0.2052 0.3099 1.0
F F4 4 0.0000 0.3293 0.0000 1.0
F F5 4 0.2343 0.5000 0.8892 1.0
F F6 4 0.2442 0.0000 0.6413 1.0
F F7 2 0.0000 0.5000 0.5000 1.0
] |
MPTS-52 | mp-15121 | RbFe2Te3 | data_[Rb4Fe8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.2588]
_cell_length_b [13.3939]
_cell_length_c [5.6144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbFe2Te3]
_chemical_formula_sum '[Rb4 Fe8 Te12]'
_cell_volume [771.4516]
_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
[
Rb Rb0 4 0.0000 0.3478 0.7500 1.0
Fe Fe1 8 0.1239 0.0000 0.0000 1.0
Te Te2 8 0.2413 0.3781 0.2500 1.0
Te Te3 4 0.0000 0.1337 0.2500 1.0
] |
MPTS-52 | mp-15572 | Na3Ca3AlAs4 | data_[Na6Ca6Al2As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.4751]
_cell_length_b [9.4751]
_cell_length_c [7.2328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na3Ca3AlAs4]
_chemical_formula_sum '[Na6 Ca6 Al2 As8]'
_cell_volume [562.3446]
_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 6 0.1374 0.2748 0.1729 1.0
Ca Ca1 6 0.0506 0.5253 0.5005 1.0
Al Al2 2 0.3333 0.6667 0.8782 1.0
As As3 6 0.1902 0.3804 0.7713 1.0
As As4 2 0.3333 0.6667 0.2285 1.0
] |
MPTS-52 | mp-29060 | Ba5(SiN3)2 | data_[Ba20Si8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.2260]
_cell_length_b [10.5372]
_cell_length_c [15.5174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ba5(SiN3)2]
_chemical_formula_sum '[Ba20 Si8 N24]'
_cell_volume [1018.0092]
_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 0.0740 0.5261 0.5996 1.0
Ba Ba1 4 0.0774 0.7931 0.4348 1.0
Ba Ba2 4 0.0920 0.1342 0.5093 1.0
Ba Ba3 4 0.1569 0.4628 0.3184 1.0
Ba Ba4 4 0.1694 0.2412 0.7312 1.0
Si Si5 4 0.1909 0.8797 0.6471 1.0
Si Si6 4 0.1920 0.1353 0.3053 1.0
N N7 4 0.0482 0.5738 0.1507 1.0
N N8 4 0.0541 0.3193 0.8928 1.0
N N9 4 0.1455 0.9788 0.7428 1.0
N N10 4 0.1479 0.0578 0.0636 1.0
N N11 4 0.1483 0.7905 0.8852 1.0
N N12 4 0.1564 0.2352 0.2122 1.0
] |
MPTS-52 | mp-679962 | Ti8Se3 | data_[Ti64Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [25.5419]
_cell_length_b [3.4407]
_cell_length_c [19.7412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8Se3]
_chemical_formula_sum '[Ti64 Se24]'
_cell_volume [1467.6380]
_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
[
Ti Ti0 4 0.0102 0.5000 0.9168 1.0
Ti Ti1 4 0.0120 0.5000 0.4252 1.0
Ti Ti2 4 0.0460 0.0000 0.7173 1.0
Ti Ti3 4 0.0620 0.5000 0.2871 1.0
Ti Ti4 4 0.0653 0.0000 0.0543 1.0
Ti Ti5 4 0.0745 0.0000 0.5671 1.0
Ti Ti6 4 0.0954 0.0000 0.4133 1.0
Ti Ti7 4 0.1277 0.0000 0.9332 1.0
Ti Ti8 4 0.1507 0.5000 0.1962 1.0
Ti Ti9 4 0.1664 0.5000 0.8468 1.0
Ti Ti10 4 0.1685 0.0000 0.3410 1.0
Ti Ti11 4 0.1975 0.0000 0.7543 1.0
Ti Ti12 4 0.2019 0.5000 0.4643 1.0
Ti Ti13 4 0.2096 0.0000 0.1300 1.0
Ti Ti14 4 0.2245 0.0000 0.6039 1.0
Ti Ti15 4 0.2383 0.5000 0.0436 1.0
Se Se16 4 0.0546 0.5000 0.8240 1.0
Se Se17 4 0.0702 0.0000 0.1914 1.0
Se Se18 4 0.1075 0.5000 0.6839 1.0
Se Se19 4 0.1304 0.5000 0.0356 1.0
Se Se20 4 0.1325 0.5000 0.5306 1.0
Se Se21 4 0.2420 0.0000 0.2808 1.0
] |
MPTS-52 | mp-16818 | Rb2Cd3Se4 | data_[Rb8Cd12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.9572]
_cell_length_b [11.2433]
_cell_length_c [6.9607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2Cd3Se4]
_chemical_formula_sum '[Rb8 Cd12 Se16]'
_cell_volume [1170.5763]
_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
[
Rb Rb0 4 0.0000 0.0000 0.0000 1.0
Rb Rb1 4 0.0378 0.7500 0.5199 1.0
Cd Cd2 8 0.2450 0.5954 0.8148 1.0
Cd Cd3 4 0.2068 0.2500 0.7467 1.0
Se Se4 8 0.1391 0.0384 0.5974 1.0
Se Se5 4 0.1399 0.7500 0.0379 1.0
Se Se6 4 0.1533 0.2500 0.1086 1.0
] |
MPTS-52 | mp-29075 | Ga3Bi5Cl12 | data_[Ga18Bi30Cl72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.0899]
_cell_length_b [12.0899]
_cell_length_c [30.9045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ga3Bi5Cl12]
_chemical_formula_sum '[Ga18 Bi30 Cl72]'
_cell_volume [3912.0045]
_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
[
Ga Ga0 18 0.0000 0.4790 0.7500 1.0
Bi Bi1 18 0.0000 0.1569 0.2500 1.0
Bi Bi2 12 0.0000 0.0000 0.1721 1.0
Cl Cl3 36 0.0058 0.4177 0.1923 1.0
Cl Cl4 36 0.0481 0.2145 0.4072 1.0
] |
MPTS-52 | mp-22208 | PrFeGe2O7 | data_[Pr4Fe4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3709]
_cell_length_b [6.7057]
_cell_length_c [13.1828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrFeGe2O7]
_chemical_formula_sum '[Pr4 Fe4 Ge8 O28]'
_cell_volume [578.6518]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.2394 0.6475 0.4760 1.0
Fe Fe1 4 0.2120 0.6009 0.7317 1.0
Ge Ge2 4 0.2164 0.1583 0.4601 1.0
Ge Ge3 4 0.2976 0.0888 0.7205 1.0
O O4 4 0.0106 0.1651 0.9234 1.0
O O5 4 0.1536 0.1884 0.1866 1.0
O O6 4 0.2080 0.5465 0.8745 1.0
O O7 4 0.2188 0.6091 0.2795 1.0
O O8 4 0.2543 0.0025 0.5795 1.0
O O9 4 0.4092 0.1740 0.9828 1.0
O O10 4 0.4352 0.6244 0.6946 1.0
] |
MPTS-52 | mp-16834 | Zn3(AsO4)2 | data_[Zn6As4O16]
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 [5.3399]
_cell_length_b [8.6667]
_cell_length_c [9.0367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn3(AsO4)2]
_chemical_formula_sum '[Zn6 As4 O16]'
_cell_volume [365.1837]
_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
[
Zn Zn0 4 0.4791 0.6404 0.3905 1.0
Zn Zn1 2 0.5000 0.0000 0.5000 1.0
As As2 4 0.1522 0.1911 0.6939 1.0
O O3 4 0.2123 0.6957 0.8815 1.0
O O4 4 0.2237 0.1367 0.5355 1.0
O O5 4 0.2940 0.0663 0.8644 1.0
O O6 4 0.3274 0.1318 0.2534 1.0
] |
MPTS-52 | mp-29073 | Nb2GeTe4 | data_[Nb8Ge4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5470]
_cell_length_b [8.0073]
_cell_length_c [16.3741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb2GeTe4]
_chemical_formula_sum '[Nb8 Ge4 Te16]'
_cell_volume [825.8909]
_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
[
Nb Nb0 4 0.1427 0.2145 0.7500 1.0
Nb Nb1 4 0.3574 0.5344 0.7500 1.0
Ge Ge2 4 0.2498 0.6256 0.2499 1.0
Te Te3 4 0.0427 0.5102 0.3705 1.0
Te Te4 4 0.1218 0.0102 0.3706 1.0
Te Te5 4 0.3786 0.2407 0.1294 1.0
Te Te6 4 0.4575 0.7412 0.1294 1.0
] |
MPTS-52 | mp-704669 | BaYb2(MoO4)4 | data_[Ba4Yb8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Yb 1.1000 1.7500 1.0840
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.2807]
_cell_length_b [12.7994]
_cell_length_c [19.8352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaYb2(MoO4)4]
_chemical_formula_sum '[Ba4 Yb8 Mo16 O64]'
_cell_volume [1340.1098]
_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 0.0000 0.0330 0.2500 1.0
Yb Yb1 8 0.0040 0.1481 0.4696 1.0
Mo Mo2 8 0.0021 0.2587 0.8542 1.0
Mo Mo3 8 0.0126 0.4413 0.0894 1.0
O O4 8 0.1255 0.4161 0.3308 1.0
O O5 8 0.1338 0.8647 0.3273 1.0
O O6 8 0.1611 0.3309 0.0461 1.0
O O7 8 0.1694 0.7617 0.0680 1.0
O O8 8 0.2073 0.3047 0.7103 1.0
O O9 8 0.2271 0.5487 0.1018 1.0
O O10 8 0.2388 0.1508 0.1335 1.0
O O11 8 0.2483 0.0166 0.5352 1.0
] |
MPTS-52 | mp-29072 | Nb2SiTe4 | data_[Nb8Si4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4038]
_cell_length_b [7.9687]
_cell_length_c [15.9534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb2SiTe4]
_chemical_formula_sum '[Nb8 Si4 Te16]'
_cell_volume [782.6493]
_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
[
Nb Nb0 4 0.1458 0.2120 0.7500 1.0
Nb Nb1 4 0.3540 0.5374 0.7501 1.0
Si Si2 4 0.2499 0.6254 0.2499 1.0
Te Te3 4 0.0565 0.5169 0.3734 1.0
Te Te4 4 0.1129 0.0170 0.3734 1.0
Te Te5 4 0.3872 0.2335 0.1266 1.0
Te Te6 4 0.4439 0.7340 0.1266 1.0
] |
MPTS-52 | mp-15157 | Cs2CaF4 | data_[Cs4Ca2F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5625]
_cell_length_b [4.5625]
_cell_length_c [15.0696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2CaF4]
_chemical_formula_sum '[Cs4 Ca2 F8]'
_cell_volume [313.6952]
_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 4 0.0000 0.0000 0.3507 1.0
Ca Ca1 2 0.0000 0.0000 0.0000 1.0
F F2 4 0.0000 0.0000 0.1515 1.0
F F3 4 0.0000 0.5000 0.0000 1.0
] |
MPTS-52 | mp-17322 | SrCu2SnS4 | data_[Sr3Cu6Sn3S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [6.3471]
_cell_length_b [6.3471]
_cell_length_c [15.5895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [SrCu2SnS4]
_chemical_formula_sum '[Sr3 Cu6 Sn3 S12]'
_cell_volume [543.8865]
_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
[
Sr Sr0 3 0.0000 0.5630 0.8333 1.0
Cu Cu1 6 0.0726 0.6356 0.5878 1.0
Sn Sn2 3 0.0000 0.7050 0.3333 1.0
S S3 6 0.0449 0.4857 0.2126 1.0
S S4 6 0.1172 0.3531 0.6713 1.0
] |
MPTS-52 | mp-29069 | Na(CuS)4 | data_[Na1Cu4S4]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8201]
_cell_length_b [3.8201]
_cell_length_c [12.1564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na(CuS)4]
_chemical_formula_sum '[Na1 Cu4 S4]'
_cell_volume [153.6354]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.5000 1.0
Cu Cu1 2 0.3333 0.6667 0.6885 1.0
Cu Cu2 2 0.3333 0.6667 0.1484 1.0
S S3 2 0.0000 0.0000 0.0868 1.0
S S4 2 0.3333 0.6667 0.3409 1.0
] |
MPTS-52 | mp-15182 | Rb2LiCo(CN)6 | data_[Rb4Li2Co2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2118]
_cell_length_b [7.4918]
_cell_length_c [12.5763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2LiCo(CN)6]
_chemical_formula_sum '[Rb4 Li2 Co2 C12 N12]'
_cell_volume [557.8294]
_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
[
Rb Rb0 4 0.2625 0.0542 0.7494 1.0
Li Li1 2 0.5000 0.0000 0.5000 1.0
Co Co2 2 0.0000 0.0000 0.0000 1.0
C C3 4 0.1295 0.0102 0.1783 1.0
C C4 4 0.1699 0.7060 0.5268 1.0
C C5 4 0.2340 0.1434 0.0232 1.0
N N6 4 0.2136 0.0183 0.2903 1.0
N N7 4 0.2769 0.6653 0.0437 1.0
N N8 4 0.3794 0.2349 0.0379 1.0
] |
MPTS-52 | mp-15178 | Lu4C7 | data_[Lu8C14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.6046]
_cell_length_b [13.5303]
_cell_length_c [6.2911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Lu4C7]
_chemical_formula_sum '[Lu8 C14]'
_cell_volume [295.9480]
_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
[
Lu Lu0 4 0.0569 0.6599 0.6602 1.0
Lu Lu1 4 0.3655 0.5542 0.2401 1.0
C C2 4 0.2679 0.1035 0.5502 1.0
C C3 4 0.3778 0.1975 0.5448 1.0
C C4 4 0.4625 0.7138 0.4239 1.0
C C5 2 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-4394 | Pr2Sn2O7 | data_[Pr16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7631]
_cell_length_b [10.7631]
_cell_length_c [10.7631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Pr2Sn2O7]
_chemical_formula_sum '[Pr16 Sn16 O56]'
_cell_volume [1246.8600]
_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
[
Pr Pr0 16 0.1250 0.1250 0.6250 1.0
Sn Sn1 16 0.1250 0.1250 0.1250 1.0
O O2 48 0.0000 0.0000 0.2081 1.0
O O3 8 0.0000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-15177 | Ho4C7 | data_[Ho8C14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.6916]
_cell_length_b [13.7004]
_cell_length_c [6.4343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho4C7]
_chemical_formula_sum '[Ho8 C14]'
_cell_volume [314.6176]
_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
[
Ho Ho0 4 0.0546 0.6624 0.6600 1.0
Ho Ho1 4 0.3655 0.5549 0.2391 1.0
C C2 4 0.2669 0.1042 0.5506 1.0
C C3 4 0.3784 0.1966 0.5468 1.0
C C4 4 0.4672 0.7154 0.4232 1.0
C C5 2 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-15170 | Lu2Sn2O7 | data_[Lu16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.3734]
_cell_length_b [10.3734]
_cell_length_c [10.3734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Lu2Sn2O7]
_chemical_formula_sum '[Lu16 Sn16 O56]'
_cell_volume [1116.2542]
_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
[
Lu Lu0 16 0.1250 0.1250 0.6250 1.0
Sn Sn1 16 0.1250 0.1250 0.1250 1.0
O O2 48 0.0000 0.0000 0.2175 1.0
O O3 8 0.0000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-29062 | ThZr2F12 | data_[Th4Zr8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7501]
_cell_length_b [10.6349]
_cell_length_c [7.9775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThZr2F12]
_chemical_formula_sum '[Th4 Zr8 F48]'
_cell_volume [852.5682]
_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
[
Th Th0 4 0.0000 0.2213 0.0000 1.0
Zr Zr1 4 0.1490 0.5000 0.7743 1.0
Zr Zr2 4 0.1891 0.0000 0.5698 1.0
F F3 8 0.0676 0.3717 0.8667 1.0
F F4 8 0.0802 0.1397 0.3349 1.0
F F5 8 0.1819 0.3517 0.2789 1.0
F F6 8 0.2100 0.1438 0.1106 1.0
F F7 4 0.0000 0.3881 0.5000 1.0
F F8 4 0.2117 0.5000 0.5719 1.0
F F9 4 0.2222 0.0000 0.8592 1.0
F F10 2 0.0000 0.0000 0.0000 1.0
F F11 2 0.0000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-554186 | La2Ni2O5 | data_[La8Ni8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5248]
_cell_length_b [7.8976]
_cell_length_c [10.4361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2Ni2O5]
_chemical_formula_sum '[La8 Ni8 O20]'
_cell_volume [468.1888]
_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
[
La La0 4 0.0032 0.7372 0.7457 1.0
La La1 4 0.4947 0.2329 0.2483 1.0
Ni Ni2 2 0.0000 0.0000 0.0000 1.0
Ni Ni3 2 0.0000 0.0000 0.5000 1.0
Ni Ni4 2 0.5000 0.0000 0.0000 1.0
Ni Ni5 2 0.5000 0.0000 0.5000 1.0
O O6 4 0.0790 0.2318 0.0323 1.0
O O7 4 0.2448 0.5657 0.9937 1.0
O O8 4 0.2464 0.5389 0.2673 1.0
O O9 4 0.2655 0.5404 0.7302 1.0
O O10 4 0.4162 0.2324 0.9660 1.0
] |
MPTS-52 | mp-15053 | Y(PdO2)2 | data_[Y4Pd8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.8254]
_cell_length_b [5.8254]
_cell_length_c [10.1107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Y(PdO2)2]
_chemical_formula_sum '[Y4 Pd8 O16]'
_cell_volume [343.1080]
_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
[
Y Y0 4 0.0000 0.0000 0.0000 1.0
Pd Pd1 8 0.0000 0.2500 0.6250 1.0
O O2 16 0.1574 0.1895 0.8025 1.0
] |
MPTS-52 | mp-17241 | Rb2LiFe(CN)6 | data_[Rb4Li2Fe2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2768]
_cell_length_b [7.4799]
_cell_length_c [12.6441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2LiFe(CN)6]
_chemical_formula_sum '[Rb4 Li2 Fe2 C12 N12]'
_cell_volume [564.3408]
_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
[
Rb Rb0 4 0.2643 0.0554 0.7513 1.0
Li Li1 2 0.5000 0.0000 0.5000 1.0
Fe Fe2 2 0.0000 0.0000 0.0000 1.0
C C3 4 0.1287 0.0071 0.1805 1.0
C C4 4 0.1764 0.7080 0.5301 1.0
C C5 4 0.2363 0.1444 0.0223 1.0
N N6 4 0.2113 0.0143 0.2921 1.0
N N7 4 0.2848 0.6638 0.0483 1.0
N N8 4 0.3811 0.2356 0.0368 1.0
] |
MPTS-52 | mp-29101 | Ce8SbPd24 | data_[Ce8Sb1Pd24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [8.5016]
_cell_length_b [8.5016]
_cell_length_c [8.5016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ce8SbPd24]
_chemical_formula_sum '[Ce8 Sb1 Pd24]'
_cell_volume [614.4821]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.2474 0.2474 0.2474 1.0
Sb Sb1 1 0.0000 0.0000 0.0000 1.0
Pd Pd2 12 0.0000 0.2682 0.5000 1.0
Pd Pd3 6 0.0000 0.0000 0.3169 1.0
Pd Pd4 6 0.2553 0.5000 0.5000 1.0
] |
MPTS-52 | mp-21964 | TlCu7S4 | data_[Tl4Cu28S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [10.2175]
_cell_length_b [10.2175]
_cell_length_c [7.5782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [TlCu7S4]
_chemical_formula_sum '[Tl4 Cu28 S16]'
_cell_volume [791.1374]
_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
[
Tl Tl0 2 0.0000 0.5000 0.3782 1.0
Tl Tl1 2 0.0000 0.5000 0.8833 1.0
Cu Cu2 8 0.0213 0.1325 0.8806 1.0
Cu Cu3 8 0.0325 0.1401 0.3871 1.0
Cu Cu4 8 0.1974 0.2265 0.6553 1.0
Cu Cu5 4 0.2500 0.2500 0.0000 1.0
S S6 8 0.0601 0.7607 0.1332 1.0
S S7 8 0.0619 0.7597 0.6311 1.0
] |
MPTS-52 | mp-8900 | K2VAgS4 | data_[K16V8Ag8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.8296]
_cell_length_b [13.2481]
_cell_length_c [22.7206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2VAgS4]
_chemical_formula_sum '[K16 V8 Ag8 S32]'
_cell_volume [1754.7235]
_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 16 0.0000 0.0000 0.1801 1.0
V V1 8 0.0000 0.0000 0.0000 1.0
Ag Ag2 8 0.0000 0.0000 0.5000 1.0
S S3 32 0.0475 0.1507 0.3066 1.0
] |
MPTS-52 | mp-762295 | K2Mn3V2(HO5)2 | data_[K4Mn6V4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3298]
_cell_length_b [6.2601]
_cell_length_c [5.4693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Mn3V2(HO5)2]
_chemical_formula_sum '[K4 Mn6 V4 H4 O20]'
_cell_volume [506.4622]
_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 4 0.2373 0.0000 0.7974 1.0
Mn Mn1 4 0.0000 0.2637 0.0000 1.0
Mn Mn2 2 0.0000 0.0000 0.5000 1.0
V V3 4 0.1208 0.5000 0.5908 1.0
H H4 4 0.1390 0.0000 0.2585 1.0
O O5 8 0.0852 0.2677 0.7214 1.0
O O6 4 0.0724 0.0000 0.2182 1.0
O O7 4 0.0842 0.5000 0.2545 1.0
O O8 4 0.2369 0.5000 0.6790 1.0
] |
MPTS-52 | mp-1202357 | CsRe3(Se2Br)2 | data_[Cs4Re12Se16Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6826]
_cell_length_b [19.3472]
_cell_length_c [10.3349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsRe3(Se2Br)2]
_chemical_formula_sum '[Cs4 Re12 Se16 Br8]'
_cell_volume [1210.9466]
_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 0.0425 0.6901 0.0477 1.0
Re Re1 4 0.1409 0.0785 0.1083 1.0
Re Re2 4 0.1714 0.5591 0.6517 1.0
Re Re3 4 0.2141 0.5047 0.4296 1.0
Se Se4 4 0.0953 0.0227 0.3190 1.0
Se Se5 4 0.1787 0.1250 0.8887 1.0
Se Se6 4 0.2369 0.6344 0.4708 1.0
Se Se7 4 0.4891 0.5149 0.3031 1.0
Br Br8 4 0.3213 0.1909 0.2497 1.0
Br Br9 4 0.3986 0.6423 0.8587 1.0
] |
MPTS-52 | mp-20339 | Ti2InNi2 | data_[Ti8In4Ni8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
In 1.7800 1.5500 0.9400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.9459]
_cell_length_b [6.9459]
_cell_length_c [6.2390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ti2InNi2]
_chemical_formula_sum '[Ti8 In4 Ni8]'
_cell_volume [300.9997]
_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
[
Ti Ti0 4 0.1515 0.1515 0.5000 1.0
Ti Ti1 4 0.1763 0.1763 0.0000 1.0
In In2 4 0.0000 0.5000 0.2500 1.0
Ni Ni3 8 0.1265 0.8735 0.2201 1.0
] |
MPTS-52 | mp-555191 | La3Si2Cl3O7 | data_[La6Si4Cl6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4083]
_cell_length_b [12.2375]
_cell_length_c [7.9667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [La3Si2Cl3O7]
_chemical_formula_sum '[La6 Si4 Cl6 O14]'
_cell_volume [498.7776]
_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 2 0.0232 0.0056 0.4213 1.0
La La1 2 0.2872 0.0308 0.9705 1.0
La La2 2 0.4387 0.7522 0.2999 1.0
Si Si3 2 0.2160 0.3433 0.9352 1.0
Si Si4 2 0.3916 0.4555 0.3167 1.0
Cl Cl5 2 0.0137 0.2533 0.4941 1.0
Cl Cl6 2 0.1606 0.6297 0.9404 1.0
Cl Cl7 2 0.4566 0.1239 0.3354 1.0
O O8 2 0.0908 0.8817 0.1274 1.0
O O9 2 0.1001 0.4962 0.3090 1.0
O O10 2 0.2689 0.2161 0.9034 1.0
O O11 2 0.3582 0.4108 0.8100 1.0
O O12 2 0.3797 0.3827 0.1389 1.0
O O13 2 0.4116 0.0571 0.6961 1.0
O O14 2 0.4420 0.8931 0.5019 1.0
] |
MPTS-52 | mp-733840 | GaH12N3(OF2)3 | data_[Ga2H24N6O6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6080]
_cell_length_b [7.3731]
_cell_length_c [10.1489]
_cell_angle_alpha [85.7545]
_cell_angle_beta [78.5337]
_cell_angle_gamma [68.8745]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GaH12N3(OF2)3]
_chemical_formula_sum '[Ga2 H24 N6 O6 F12]'
_cell_volume [452.0332]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 1 0.0000 0.0000 0.0000 1.0
Ga Ga1 1 0.5000 0.5000 0.5000 1.0
H H2 2 0.0138 0.1863 0.5256 1.0
H H3 2 0.0256 0.2690 0.2896 1.0
H H4 2 0.0904 0.0498 0.7140 1.0
H H5 2 0.1545 0.4285 0.6815 1.0
H H6 2 0.2126 0.3195 0.1639 1.0
H H7 2 0.2298 0.3381 0.3277 1.0
H H8 2 0.2460 0.5438 0.9907 1.0
H H9 2 0.3185 0.1118 0.6543 1.0
H H10 2 0.3301 0.8805 0.6322 1.0
H H11 2 0.3656 0.1988 0.8931 1.0
H H12 2 0.3875 0.7773 0.0996 1.0
H H13 2 0.4353 0.3895 0.8156 1.0
N N14 2 0.1221 0.3534 0.2617 1.0
N N15 2 0.2285 0.0288 0.6363 1.0
N N16 2 0.4453 0.2999 0.8989 1.0
O O17 2 0.0114 0.4490 0.7468 1.0
O O18 2 0.1671 0.0840 0.5092 1.0
O O19 2 0.3419 0.4066 0.0192 1.0
F F20 2 0.1232 0.9404 0.1634 1.0
F F21 2 0.1249 0.7311 0.9441 1.0
F F22 2 0.1917 0.6457 0.5095 1.0
F F23 2 0.2643 0.0373 0.9034 1.0
F F24 2 0.4122 0.3223 0.6303 1.0
F F25 2 0.4981 0.3459 0.3556 1.0
] |
MPTS-52 | mp-697666 | H6S(NO2)2 | data_[H24S4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5445]
_cell_length_b [8.1990]
_cell_length_c [9.2176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H6S(NO2)2]
_chemical_formula_sum '[H24 S4 N8 O16]'
_cell_volume [419.0219]
_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
[
H H0 4 0.0130 0.8296 0.8227 1.0
H H1 4 0.0425 0.9887 0.3114 1.0
H H2 4 0.1804 0.0725 0.7510 1.0
H H3 4 0.2053 0.2454 0.3753 1.0
H H4 4 0.2324 0.0352 0.9337 1.0
H H5 4 0.2333 0.8004 0.6989 1.0
S S6 4 0.2477 0.5494 0.4265 1.0
N N7 4 0.1985 0.8367 0.8063 1.0
N N8 4 0.2274 0.9975 0.3276 1.0
O O9 4 0.0099 0.5298 0.9108 1.0
O O10 4 0.0605 0.4154 0.4323 1.0
O O11 4 0.1990 0.6543 0.2975 1.0
O O12 4 0.2370 0.6442 0.5632 1.0
] |
MPTS-52 | mp-1069193 | Pd(NCl)2 | data_[Pd1N2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.6936]
_cell_length_b [4.5288]
_cell_length_c [7.6861]
_cell_angle_alpha [104.6816]
_cell_angle_beta [99.9302]
_cell_angle_gamma [93.7604]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pd(NCl)2]
_chemical_formula_sum '[Pd1 N2 Cl2]'
_cell_volume [121.6995]
_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
[
Pd Pd0 1 0.0424 0.8613 0.0261 1.0
N N1 1 0.0925 0.7242 0.2403 1.0
N N2 1 0.9705 0.9062 0.7936 1.0
Cl Cl3 1 0.1307 0.3783 0.2696 1.0
Cl Cl4 1 0.8759 0.1310 0.6604 1.0
] |
MPTS-52 | mp-561622 | Cs2AgAsS4 | data_[Cs4Ag2As2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9344]
_cell_length_b [7.3533]
_cell_length_c [11.3435]
_cell_angle_alpha [73.1632]
_cell_angle_beta [74.4383]
_cell_angle_gamma [71.1270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2AgAsS4]
_chemical_formula_sum '[Cs4 Ag2 As2 S8]'
_cell_volume [514.0341]
_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 2 0.2379 0.4862 0.8114 1.0
Cs Cs1 2 0.2700 0.2397 0.4037 1.0
Ag Ag2 2 0.3616 0.9180 0.9217 1.0
As As3 2 0.1400 0.8653 0.2311 1.0
S S4 2 0.2051 0.0507 0.7288 1.0
S S5 2 0.2430 0.1324 0.1204 1.0
S S6 2 0.2544 0.7425 0.4061 1.0
S S7 2 0.2584 0.6460 0.1137 1.0
] |
MPTS-52 | mp-697672 | Ce2(GeO3)3 | data_[Ce4Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7718]
_cell_length_b [7.7679]
_cell_length_c [8.7952]
_cell_angle_alpha [107.3375]
_cell_angle_beta [108.4889]
_cell_angle_gamma [91.4884]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ce2(GeO3)3]
_chemical_formula_sum '[Ce4 Ge6 O18]'
_cell_volume [353.8117]
_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
[
Ce Ce0 2 0.1324 0.1969 0.2183 1.0
Ce Ce1 2 0.1902 0.8184 0.4176 1.0
Ge Ge2 2 0.2374 0.5132 0.0023 1.0
Ge Ge3 2 0.3355 0.4861 0.6579 1.0
Ge Ge4 2 0.4278 0.0743 0.8524 1.0
O O5 2 0.0101 0.6769 0.0442 1.0
O O6 2 0.1191 0.0122 0.6937 1.0
O O7 2 0.1265 0.5165 0.7745 1.0
O O8 2 0.1742 0.2872 0.4987 1.0
O O9 2 0.2877 0.9933 0.9990 1.0
O O10 2 0.3517 0.5379 0.2380 1.0
O O11 2 0.3977 0.6840 0.6164 1.0
O O12 2 0.4188 0.9712 0.3080 1.0
O O13 2 0.4684 0.3272 0.9544 1.0
] |
MPTS-52 | mp-1203008 | Cu(N2O3)2 | data_[Cu4N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.5146]
_cell_length_b [9.5658]
_cell_length_c [11.1632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Cu(N2O3)2]
_chemical_formula_sum '[Cu4 N16 O24]'
_cell_volume [588.8787]
_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 0.0000 0.0000 0.0000 1.0
N N1 8 0.2306 0.0134 0.1291 1.0
N N2 8 0.2475 0.2077 0.8815 1.0
O O3 8 0.1110 0.7477 0.3053 1.0
O O4 8 0.1256 0.2214 0.4517 1.0
O O5 8 0.2311 0.0667 0.8883 1.0
] |
MPTS-52 | mp-1061054 | Ge | data_[Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.9918]
_cell_length_b [5.3017]
_cell_length_c [2.8739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ge]
_chemical_formula_sum '[Ge4]'
_cell_volume [76.0580]
_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 0.2500 0.9359 1.0
] |
MPTS-52 | mp-1105634 | Ni5(AsO6)2 | data_[Ni10As4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4083]
_cell_length_b [8.8599]
_cell_length_c [5.1193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni5(AsO6)2]
_chemical_formula_sum '[Ni10 As4 O24]'
_cell_volume [423.7305]
_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
[
Ni Ni0 4 0.0000 0.1771 0.0000 1.0
Ni Ni1 4 0.0000 0.3377 0.5000 1.0
Ni Ni2 2 0.0000 0.0000 0.5000 1.0
As As3 4 0.1839 0.5000 0.0533 1.0
O O4 8 0.0902 0.1674 0.3588 1.0
O O5 8 0.1303 0.3410 0.8765 1.0
O O6 4 0.1233 0.5000 0.3631 1.0
O O7 4 0.1278 0.0000 0.8900 1.0
] |
MPTS-52 | mp-15983 | Ba2NaNb5O15 | data_[Ba4Na2Nb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [12.6454]
_cell_length_b [12.6454]
_cell_length_c [4.1439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Ba2NaNb5O15]
_chemical_formula_sum '[Ba4 Na2 Nb10 O30]'
_cell_volume [662.6394]
_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 4 0.1706 0.3294 0.1830 1.0
Na Na1 2 0.0000 0.0000 0.1358 1.0
Nb Nb2 8 0.0758 0.7917 0.6773 1.0
Nb Nb3 2 0.0000 0.5000 0.6716 1.0
O O4 8 0.0060 0.3432 0.7313 1.0
O O5 8 0.0683 0.1414 0.7420 1.0
O O6 8 0.0779 0.7958 0.2313 1.0
O O7 4 0.2188 0.7188 0.7236 1.0
O O8 2 0.0000 0.5000 0.2250 1.0
] |
MPTS-52 | mp-1203055 | Ho2Cu4Br13N3 | data_[Ho4Cu8Br26N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pn-3]
_cell_length_a [11.0226]
_cell_length_b [11.0226]
_cell_length_c [11.0226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [Ho2Cu4Br13N3]
_chemical_formula_sum '[Ho4 Cu8 Br26 N6]'
_cell_volume [1339.2272]
_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
[
Ho Ho0 4 0.2500 0.2500 0.7500 1.0
Cu Cu1 8 0.1307 0.1307 0.1307 1.0
Br Br2 24 0.0004 0.2779 0.2253 1.0
Br Br3 2 0.0000 0.0000 0.0000 1.0
N N4 6 0.0000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-17167 | Be3Cd4Si3TeO12 | data_[Be6Cd8Si6Te2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.6842]
_cell_length_b [8.6842]
_cell_length_c [8.6842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Be3Cd4Si3TeO12]
_chemical_formula_sum '[Be6 Cd8 Si6 Te2 O24]'
_cell_volume [654.9207]
_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
[
Be Be0 6 0.0000 0.2500 0.5000 1.0
Cd Cd1 8 0.1847 0.1847 0.1847 1.0
Si Si2 6 0.0000 0.5000 0.2500 1.0
Te Te3 2 0.0000 0.0000 0.0000 1.0
O O4 24 0.0623 0.3539 0.6462 1.0
] |
MPTS-52 | mp-29118 | Ho3Ge3Ir2 | data_[Ho12Ge12Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3105]
_cell_length_b [10.4515]
_cell_length_c [14.2902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ho3Ge3Ir2]
_chemical_formula_sum '[Ho12 Ge12 Ir8]'
_cell_volume [643.7871]
_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
[
Ho Ho0 8 0.0000 0.0844 0.6102 1.0
Ho Ho1 4 0.0000 0.3579 0.7500 1.0
Ge Ge2 8 0.0000 0.3769 0.5351 1.0
Ge Ge3 4 0.0000 0.3444 0.2500 1.0
Ir Ir4 8 0.0000 0.2005 0.1027 1.0
] |
MPTS-52 | mp-29123 | Se2Br3N | data_[Se16Br24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pca2_1]
_cell_length_a [14.8372]
_cell_length_b [8.7374]
_cell_length_c [12.7665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Se2Br3N]
_chemical_formula_sum '[Se16 Br24 N8]'
_cell_volume [1655.0314]
_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 4 0.0370 0.6560 0.6476 1.0
Se Se1 4 0.1099 0.0108 0.3652 1.0
Se Se2 4 0.1270 0.4818 0.0388 1.0
Se Se3 4 0.1342 0.1516 0.5818 1.0
Br Br4 4 0.0874 0.7430 0.3304 1.0
Br Br5 4 0.1048 0.1706 0.0854 1.0
Br Br6 4 0.1380 0.9989 0.7446 1.0
Br Br7 4 0.1384 0.3213 0.4046 1.0
Br Br8 4 0.1492 0.7490 0.0025 1.0
Br Br9 4 0.1645 0.5027 0.7138 1.0
N N10 4 0.0207 0.5069 0.0991 1.0
N N11 4 0.1171 0.9875 0.5026 1.0
] |
MPTS-52 | mp-568137 | Cs3Mg2Cl7 | data_[Cs6Mg4Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.1487]
_cell_length_b [5.1487]
_cell_length_c [27.2321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs3Mg2Cl7]
_chemical_formula_sum '[Cs6 Mg4 Cl14]'
_cell_volume [721.8872]
_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 4 0.0000 0.0000 0.1845 1.0
Cs Cs1 2 0.0000 0.0000 0.0000 1.0
Mg Mg2 4 0.0000 0.0000 0.4040 1.0
Cl Cl3 8 0.0000 0.5000 0.0945 1.0
Cl Cl4 4 0.0000 0.0000 0.3122 1.0
Cl Cl5 2 0.0000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-19377 | LiLa2MoO6 | data_[Li2La4Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
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 [5.6318]
_cell_length_b [5.7951]
_cell_length_c [9.7224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiLa2MoO6]
_chemical_formula_sum '[Li2 La4 Mo2 O12]'
_cell_volume [262.3471]
_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 0.0000 0.0000 0.0000 1.0
La La1 4 0.2332 0.0585 0.7439 1.0
Mo Mo2 2 0.5000 0.0000 0.5000 1.0
O O3 4 0.1563 0.1885 0.4509 1.0
O O4 4 0.2683 0.7209 0.4472 1.0
O O5 4 0.3544 0.0329 0.2561 1.0
] |
MPTS-52 | mp-29700 | CS3N | data_[C16S48N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [21.4162]
_cell_length_b [5.9849]
_cell_length_c [17.8108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CS3N]
_chemical_formula_sum '[C16 S48 N16]'
_cell_volume [2068.4531]
_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
[
C C0 8 0.0730 0.3575 0.1454 1.0
C C1 8 0.0976 0.2607 0.3540 1.0
S S2 8 0.0739 0.3615 0.6447 1.0
S S3 8 0.1015 0.0205 0.8573 1.0
S S4 8 0.1036 0.0761 0.9747 1.0
S S5 8 0.1807 0.3020 0.6966 1.0
S S6 8 0.2026 0.0352 0.0611 1.0
S S7 8 0.2114 0.2940 0.6030 1.0
N N8 8 0.0696 0.1615 0.1447 1.0
N N9 8 0.0964 0.4567 0.3502 1.0
] |
MPTS-52 | mp-679979 | La9B3C6I5 | data_[La18B6C12I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.9800]
_cell_length_b [33.8625]
_cell_length_c [8.3084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [La9B3C6I5]
_chemical_formula_sum '[La18 B6 C12 I10]'
_cell_volume [1119.7373]
_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 0.0000 0.0563 0.9457 1.0
La La1 4 0.0000 0.2591 0.1845 1.0
La La2 4 0.0000 0.3452 0.9228 1.0
La La3 4 0.0000 0.3844 0.3370 1.0
La La4 2 0.0000 0.0000 0.5648 1.0
B B5 4 0.0000 0.1703 0.8697 1.0
B B6 2 0.0000 0.5000 0.2223 1.0
C C7 4 0.0000 0.1263 0.8666 1.0
C C8 4 0.0000 0.2067 0.9702 1.0
C C9 4 0.0000 0.4571 0.2638 1.0
I I10 4 0.0000 0.0971 0.3300 1.0
I I11 4 0.0000 0.2987 0.5702 1.0
I I12 2 0.0000 0.5000 0.7920 1.0
] |
MPTS-52 | mp-556303 | CuBi2(SeO3)4 | data_[Cu2Bi4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8338]
_cell_length_b [7.4631]
_cell_length_c [8.1802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuBi2(SeO3)4]
_chemical_formula_sum '[Cu2 Bi4 Se8 O24]'
_cell_volume [619.0678]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
Bi Bi1 4 0.3989 0.6152 0.7521 1.0
Se Se2 4 0.1310 0.6658 0.8891 1.0
Se Se3 4 0.3133 0.1721 0.8554 1.0
O O4 4 0.0425 0.6378 0.3255 1.0
O O5 4 0.1467 0.6097 0.6873 1.0
O O6 4 0.2949 0.7258 0.9784 1.0
O O7 4 0.3115 0.1150 0.0596 1.0
O O8 4 0.4124 0.0168 0.8057 1.0
O O9 4 0.4231 0.1448 0.4204 1.0
] |
MPTS-52 | mp-21546 | K2CeNb5O15 | data_[K4Ce2Nb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.7850]
_cell_length_b [12.7850]
_cell_length_c [3.9706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [K2CeNb5O15]
_chemical_formula_sum '[K4 Ce2 Nb10 O30]'
_cell_volume [649.0250]
_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 4 0.1705 0.3295 0.0000 1.0
Ce Ce1 2 0.0000 0.0000 0.0000 1.0
Nb Nb2 8 0.0761 0.7865 0.5000 1.0
Nb Nb3 2 0.0000 0.5000 0.5000 1.0
O O4 8 0.0018 0.3422 0.5000 1.0
O O5 8 0.0601 0.1307 0.5000 1.0
O O6 8 0.0762 0.8099 0.0000 1.0
O O7 4 0.2157 0.7157 0.5000 1.0
O O8 2 0.0000 0.5000 0.0000 1.0
] |
MPTS-52 | mp-20671 | UCoGe | data_[U4Co4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6930]
_cell_length_b [4.2872]
_cell_length_c [7.0995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [UCoGe]
_chemical_formula_sum '[U4 Co4 Ge4]'
_cell_volume [203.7144]
_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
[
U U0 4 0.0172 0.2500 0.2035 1.0
Co Co1 4 0.2163 0.7500 0.4280 1.0
Ge Ge2 4 0.1901 0.2500 0.5920 1.0
] |
MPTS-52 | mp-19305 | CaV2O5 | data_[Ca2V4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.6178]
_cell_length_b [11.5572]
_cell_length_c [5.0693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CaV2O5]
_chemical_formula_sum '[Ca2 V4 O10]'
_cell_volume [211.9541]
_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
[
Ca Ca0 2 0.0000 0.5000 0.8516 1.0
V V1 4 0.0000 0.1524 0.6058 1.0
O O2 4 0.0000 0.1230 0.9322 1.0
O O3 4 0.0000 0.3242 0.5410 1.0
O O4 2 0.0000 0.0000 0.4448 1.0
] |
MPTS-52 | mp-21542 | K2CeTa5O15 | data_[K4Ce2Ta10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.7043]
_cell_length_b [12.7043]
_cell_length_c [3.9523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [K2CeTa5O15]
_chemical_formula_sum '[K4 Ce2 Ta10 O30]'
_cell_volume [637.8923]
_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 4 0.1691 0.3309 0.0000 1.0
Ce Ce1 2 0.0000 0.0000 0.0000 1.0
Ta Ta2 8 0.0764 0.7866 0.5000 1.0
Ta Ta3 2 0.0000 0.5000 0.5000 1.0
O O4 8 0.0014 0.3427 0.5000 1.0
O O5 8 0.0611 0.1320 0.5000 1.0
O O6 8 0.0762 0.8069 0.0000 1.0
O O7 4 0.2160 0.7160 0.5000 1.0
O O8 2 0.0000 0.5000 0.0000 1.0
] |
MPTS-52 | mp-22150 | Zr2InCo2 | data_[Zr4In2Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
In 1.7800 1.5500 0.9400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.2230]
_cell_length_b [7.2230]
_cell_length_c [3.3024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Zr2InCo2]
_chemical_formula_sum '[Zr4 In2 Co4]'
_cell_volume [172.2910]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.1688 0.3312 0.5000 1.0
In In1 2 0.0000 0.0000 0.0000 1.0
Co Co2 4 0.1261 0.6261 0.0000 1.0
] |
MPTS-52 | mp-1205342 | KAg3Te2 | data_[K4Ag12Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6946]
_cell_length_b [4.6387]
_cell_length_c [9.2633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KAg3Te2]
_chemical_formula_sum '[K4 Ag12 Te8]'
_cell_volume [693.7248]
_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 0.1339 0.0000 0.0483 1.0
Ag Ag1 4 0.0637 0.0000 0.4098 1.0
Ag Ag2 4 0.0892 0.5000 0.6290 1.0
Ag Ag3 4 0.1921 0.5000 0.4564 1.0
Te Te4 4 0.0180 0.5000 0.2209 1.0
Te Te5 4 0.2049 0.0000 0.7073 1.0
] |
MPTS-52 | mp-557540 | Rb2AgSbS4 | data_[Rb8Ag4Sb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3815]
_cell_length_b [10.9925]
_cell_length_c [13.3727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2AgSbS4]
_chemical_formula_sum '[Rb8 Ag4 Sb4 S16]'
_cell_volume [979.6761]
_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
[
Rb Rb0 4 0.1125 0.0080 0.7374 1.0
Rb Rb1 4 0.3701 0.7288 0.0106 1.0
Ag Ag2 4 0.3495 0.5324 0.7202 1.0
Sb Sb3 4 0.1842 0.2240 0.0402 1.0
S S4 4 0.1400 0.7248 0.6566 1.0
S S5 4 0.1677 0.1833 0.2076 1.0
S S6 4 0.3207 0.0779 0.5623 1.0
S S7 4 0.3893 0.0685 0.0510 1.0
] |
MPTS-52 | mp-20342 | Yb2Sn2O7 | data_[Yb16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5372]
_cell_length_b [10.5372]
_cell_length_c [10.5372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Yb2Sn2O7]
_chemical_formula_sum '[Yb16 Sn16 O56]'
_cell_volume [1169.9579]
_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
[
Yb Yb0 16 0.1250 0.1250 0.1250 1.0
Sn Sn1 16 0.1250 0.1250 0.6250 1.0
O O2 48 0.0000 0.0000 0.2889 1.0
O O3 8 0.0000 0.0000 0.0000 1.0
] |
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