Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | SiH12C2(NF3)2 | data_[Si2H24C4N4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.3095]
_cell_length_b [9.4840]
_cell_length_c [6.4066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [SiH12C2(NF3)2]
_chemical_formula_sum '[Si2 H24 C4 N4 F12]'
_cell_volume [444.1286]
_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
[
Si Si0 2 0.0000 0.0000 0.0000 1
H H1 8 0.0013 0.3591 0.3607 1
H H2 8 0.1583 0.8673 0.3700 1
H H3 4 0.1290 0.2280 0.5000 1
H H4 4 0.2207 0.2443 0.0000 1
C C5 4 0.0052 0.2928 0.5000 1
N N6 4 0.1578 0.8013 0.5000 1
F F7 8 0.1661 0.0074 0.1905 1
F F8 4 0.0116 0.8187 0.0000 1
] | 6.966 | 0.031 | 0.757 | 0.0374 |
MP | NaBeSb | data_[Na2Be2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1710]
_cell_length_b [4.1710]
_cell_length_c [9.3756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaBeSb]
_chemical_formula_sum '[Na2 Be2 Sb2]'
_cell_volume [141.2561]
_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
Be Be1 2 0.3333 0.6667 0.7500 1
Sb Sb2 2 0.3333 0.6667 0.2500 1
] | 0.887 | 0.048 | 0.2936 | 0.0526 |
MP | MoSF4 | data_[Mo24S24F96]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.5938]
_cell_length_b [8.7460]
_cell_length_c [29.1258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [MoSF4]
_chemical_formula_sum '[Mo24 S24 F96]'
_cell_volume [2953.3252]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0097 0.8766 0.0210 1
Mo Mo1 4 0.0530 0.9140 0.3394 1
Mo Mo2 4 0.0794 0.9482 0.7054 1
Mo Mo3 4 0.1002 0.4593 0.0894 1
Mo Mo4 4 0.2328 0.5630 0.7738 1
Mo Mo5 4 0.2391 0.3797 0.9548 1
S S6 4 0.0055 0.5439 0.1447 1
S S7 4 0.0374 0.9120 0.8731 1
S S8 4 0.0685 0.9220 0.4977 1
S S9 4 0.0849 0.4679 0.9288 1
S S10 4 0.1759 0.8826 0.6481 1
S S11 4 0.1850 0.3574 0.2894 1
F F12 4 0.0168 0.6286 0.5526 1
F F13 4 0.0195 0.9028 0.1804 1
F F14 4 0.0292 0.9727 0.2756 1
F F15 4 0.0448 0.1918 0.2049 1
F F16 4 0.0633 0.2345 0.8308 1
F F17 4 0.0812 0.2739 0.4868 1
F F18 4 0.0825 0.1730 0.5723 1
F F19 4 0.0925 0.6342 0.0474 1
F F20 4 0.0947 0.4931 0.7468 1
F F21 4 0.1091 0.7984 0.3893 1
F F22 4 0.1244 0.8388 0.9763 1
F F23 4 0.1247 0.9527 0.0604 1
F F24 4 0.1416 0.2634 0.1101 1
F F25 4 0.1434 0.8137 0.7526 1
F F26 4 0.1477 0.6074 0.8278 1
F F27 4 0.1551 0.7092 0.2972 1
F F28 4 0.1705 0.3630 0.4009 1
F F29 4 0.1720 0.1034 0.7310 1
F F30 4 0.1784 0.5581 0.4701 1
F F31 4 0.2016 0.9997 0.3329 1
F F32 4 0.2031 0.3633 0.0199 1
F F33 4 0.2089 0.6062 0.2145 1
F F34 4 0.2123 0.1663 0.9520 1
F F35 4 0.2487 0.5285 0.6021 1
] | 2.851 | 0.144 | 0.5362 | 0.1224 |
MP | SiP3RuO11 | data_[Si12P36Ru12O132]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.4001]
_cell_length_b [8.4001]
_cell_length_c [39.8994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [SiP3RuO11]
_chemical_formula_sum '[Si12 P36 Ru12 O132]'
_cell_volume [2438.1792]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 12 0.0000 0.0000 0.0398 1
P P1 36 0.0012 0.2961 0.7865 1
Ru Ru2 12 0.0000 0.0000 0.1589 1
O O3 36 0.0446 0.2023 0.0530 1
O O4 36 0.0829 0.2212 0.3730 1
O O5 36 0.0919 0.8631 0.1891 1
O O6 18 0.0000 0.2123 0.7500 1
O O7 6 0.0000 0.0000 0.0000 1
] | 0.008 | 0.023 | 0.0088 | 0.0295 |
MP | LiTa3O8 | data_[Li8Ta24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.7368]
_cell_length_b [16.8654]
_cell_length_c [9.0468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [LiTa3O8]
_chemical_formula_sum '[Li8 Ta24 O64]'
_cell_volume [1180.4734]
_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 4 0.0000 0.2559 0.4597 1
Li Li1 4 0.0000 0.3340 0.9087 1
Ta Ta2 8 0.2481 0.3828 0.6066 1
Ta Ta3 8 0.2495 0.3104 0.1882 1
Ta Ta4 4 0.2485 0.0000 0.6876 1
Ta Ta5 4 0.2500 0.5000 0.9467 1
O O6 8 0.2081 0.2300 0.3398 1
O O7 8 0.2090 0.4116 0.8111 1
O O8 8 0.2229 0.0752 0.8759 1
O O9 8 0.2486 0.1184 0.6199 1
O O10 4 0.0000 0.1105 0.3980 1
O O11 4 0.0000 0.2114 0.8061 1
O O12 4 0.0000 0.3231 0.1513 1
O O13 4 0.0000 0.3527 0.5836 1
O O14 4 0.2249 0.5000 0.5484 1
O O15 4 0.2500 0.2500 0.0000 1
O O16 2 0.0000 0.0000 0.0884 1
O O17 2 0.0000 0.0000 0.6689 1
O O18 2 0.0000 0.5000 0.2978 1
O O19 2 0.0000 0.5000 0.9824 1
] | 2.498 | 0.017 | 0.5054 | 0.0232 |
MP | BaMg30FeO32 | data_[Ba1Mg30Fe1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6627]
_cell_length_b [8.6627]
_cell_length_c [8.6432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaMg30FeO32]
_chemical_formula_sum '[Ba1 Mg30 Fe1 O32]'
_cell_volume [648.6054]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.0000 1
Mg Mg1 8 0.0000 0.2509 0.2508 1
Mg Mg2 8 0.2424 0.5000 0.2572 1
Mg Mg3 4 0.2422 0.2422 0.0000 1
Mg Mg4 4 0.2495 0.2495 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Fe Fe9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2502 0.2502 0.2495 1
O O11 4 0.0000 0.2487 0.5000 1
O O12 4 0.0000 0.2505 0.0000 1
O O13 4 0.0000 0.5000 0.2563 1
O O14 4 0.2213 0.5000 0.0000 1
O O15 4 0.2443 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2525 1
O O17 2 0.5000 0.5000 0.2793 1
] | 3.032 | 0.081 | 0.5507 | 0.079 |
MP | Ga(SbBr)4 | data_[Ga8Sb32Br32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [18.8882]
_cell_length_b [10.3994]
_cell_length_c [13.9184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ga(SbBr)4]
_chemical_formula_sum '[Ga8 Sb32 Br32]'
_cell_volume [2733.9454]
_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
[
Ga Ga0 4 0.0019 0.9923 0.9877 1
Ga Ga1 4 0.1766 0.4776 0.8034 1
Sb Sb2 4 0.0575 0.4431 0.1617 1
Sb Sb3 4 0.0727 0.4584 0.3718 1
Sb Sb4 4 0.0849 0.7032 0.2546 1
Sb Sb5 4 0.1768 0.6146 0.0979 1
Sb Sb6 4 0.1973 0.6369 0.3907 1
Sb Sb7 4 0.2002 0.3349 0.1470 1
Sb Sb8 4 0.2102 0.0473 0.7343 1
Sb Sb9 4 0.2159 0.3496 0.3561 1
Br Br10 4 0.0009 0.0232 0.3188 1
Br Br11 4 0.0559 0.1885 0.5568 1
Br Br12 4 0.0581 0.8175 0.5372 1
Br Br13 4 0.1126 0.6724 0.8121 1
Br Br14 4 0.1147 0.3153 0.8877 1
Br Br15 4 0.1197 0.9947 0.0464 1
Br Br16 4 0.1928 0.4207 0.6408 1
Br Br17 4 0.2104 0.0037 0.3758 1
] | 2.067 | 0.016 | 0.4625 | 0.0221 |
MP | Pb10SO13F2 | data_[Pb20S2O26F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.7049]
_cell_length_b [10.5836]
_cell_length_c [11.1761]
_cell_angle_alpha [109.8837]
_cell_angle_beta [90.6949]
_cell_angle_gamma [107.4141]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pb10SO13F2]
_chemical_formula_sum '[Pb20 S2 O26 F4]'
_cell_volume [1021.6845]
_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
[
Pb Pb0 2 0.0809 0.2385 0.0369 1
Pb Pb1 2 0.1052 0.2716 0.6874 1
Pb Pb2 2 0.1718 0.5034 0.4139 1
Pb Pb3 2 0.1840 0.6528 0.1606 1
Pb Pb4 2 0.2737 0.7519 0.7568 1
Pb Pb5 2 0.2787 0.8958 0.4735 1
Pb Pb6 2 0.3449 0.0461 0.0932 1
Pb Pb7 2 0.4114 0.1697 0.8268 1
Pb Pb8 2 0.4379 0.3038 0.4488 1
Pb Pb9 2 0.4644 0.4460 0.1836 1
S S10 2 0.0276 0.0748 0.2942 1
O O11 2 0.0207 0.8520 0.5825 1
O O12 2 0.0287 0.3557 0.8975 1
O O13 2 0.0922 0.9679 0.3093 1
O O14 2 0.0996 0.9992 0.8093 1
O O15 2 0.1017 0.6946 0.3537 1
O O16 2 0.1409 0.1827 0.2578 1
O O17 2 0.2041 0.4666 0.1813 1
O O18 2 0.3143 0.2416 0.0244 1
O O19 2 0.3233 0.7359 0.5537 1
O O20 2 0.3630 0.8279 0.2750 1
O O21 2 0.4015 0.4887 0.3958 1
O O22 2 0.4242 0.9923 0.8826 1
O O23 2 0.4990 0.2625 0.2351 1
F F24 2 0.2280 0.4799 0.6478 1
F F25 2 0.3490 0.6638 0.0186 1
] | 1.245 | 0.037 | 0.3562 | 0.0429 |
MP | BiI3 | data_[Bi4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8159]
_cell_length_b [15.2301]
_cell_length_c [7.7827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BiI3]
_chemical_formula_sum '[Bi4 I12]'
_cell_volume [926.4371]
_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
[
Bi Bi0 4 0.1080 0.7500 0.7428 1
I I1 8 0.1531 0.1104 0.3992 1
I I2 4 0.1370 0.2500 0.9364 1
] | 2.789 | 0.034 | 0.531 | 0.0402 |
MP | YSeO3 | data_[Y8Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [6.0369]
_cell_length_b [12.4940]
_cell_length_c [8.8769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3065]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YSeO3]
_chemical_formula_sum '[Y8 Se8 O24]'
_cell_volume [642.6025]
_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
[
Y Y0 4 0.2386 0.0591 0.4125 1
Y Y1 4 0.3644 0.7408 0.3569 1
Se Se2 4 0.0437 0.1598 0.0018 1
Se Se3 4 0.3738 0.0152 0.8244 1
O O4 4 0.0147 0.1711 0.1898 1
O O5 4 0.1349 0.0185 0.6485 1
O O6 4 0.2125 0.7292 0.5874 1
O O7 4 0.2489 0.2444 0.4988 1
O O8 4 0.4081 0.5954 0.9204 1
O O9 4 0.4484 0.0919 0.2174 1
] | 1.837 | 0.0 | 0.4365 | 0.0 |
MP | Li2AlNiO4 | data_[Li4Al2Ni2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.1484]
_cell_length_b [5.5231]
_cell_length_c [4.9696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2AlNiO4]
_chemical_formula_sum '[Li4 Al2 Ni2 O8]'
_cell_volume [168.7608]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2495 0.6650 0.4931 1
Al Al1 2 0.0000 0.1620 0.4981 1
Ni Ni2 2 0.0000 0.8338 0.9964 1
O O3 4 0.2403 0.3191 0.3950 1
O O4 2 0.0000 0.1470 0.8575 1
O O5 2 0.0000 0.8601 0.3717 1
] | 1.488 | 0.098 | 0.392 | 0.0914 |
MP | PbBrCl | data_[Pb4Br4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9353]
_cell_length_b [4.6493]
_cell_length_c [9.4731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PbBrCl]
_chemical_formula_sum '[Pb4 Br4 Cl4]'
_cell_volume [349.4950]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.2480 0.2500 0.4078 1
Br Br1 4 0.0226 0.2500 0.6635 1
Cl Cl2 4 0.1407 0.2500 0.0710 1
] | 3.438 | 0.037 | 0.5809 | 0.0429 |
MP | LiYGeO4 | data_[Li4Y4Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1639]
_cell_length_b [6.4039]
_cell_length_c [5.1075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiYGeO4]
_chemical_formula_sum '[Li4 Y4 Ge4 O16]'
_cell_volume [365.1492]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Y Y1 4 0.2267 0.2500 0.5209 1
Ge Ge2 4 0.0816 0.7500 0.5782 1
O O3 8 0.1615 0.5376 0.7330 1
O O4 4 0.0605 0.2500 0.2720 1
O O5 4 0.0908 0.7500 0.2373 1
] | 3.817 | 0.011 | 0.6063 | 0.0164 |
MP | KDyS2 | data_[K3Dy3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0540]
_cell_length_b [4.0540]
_cell_length_c [22.0987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KDyS2]
_chemical_formula_sum '[K3 Dy3 S6]'
_cell_volume [314.5279]
_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
[
K K0 3 -0.0000 -0.0000 0.5000 1
Dy Dy1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2662 1
] | 2.334 | 0.0 | 0.4898 | 0.0 |
MP | Li3VFe3O8 | data_[Li9V3Fe9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9779]
_cell_length_b [5.9779]
_cell_length_c [14.7709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3VFe3O8]
_chemical_formula_sum '[Li9 V3 Fe9 O24]'
_cell_volume [457.1318]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
V V1 3 0.0000 0.0000 0.0000 1
Fe Fe2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0151 0.5076 0.7393 1
O O4 6 0.0000 0.0000 0.2585 1
] | 1.334 | 0.075 | 0.3698 | 0.0745 |
MP | NaAlSiO4 | data_[Na4Al4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.4167]
_cell_length_b [7.4167]
_cell_length_c [7.4167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [NaAlSiO4]
_chemical_formula_sum '[Na4 Al4 Si4 O16]'
_cell_volume [407.9761]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2295 0.2705 0.7295 1
Al Al1 4 0.2168 0.7168 0.7832 1
Si Si2 4 0.0221 0.0221 0.0221 1
O O3 12 0.0295 0.6292 0.6645 1
O O4 4 0.1479 0.1479 0.1479 1
] | 4.484 | 0.012 | 0.646 | 0.0176 |
MP | GdCrGeO5 | data_[Gd4Cr4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cr 1.6600 1.4000 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.5113]
_cell_length_b [8.5400]
_cell_length_c [5.8447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [GdCrGeO5]
_chemical_formula_sum '[Gd4 Cr4 Ge4 O20]'
_cell_volume [374.9187]
_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 0.1428 0.8266 0.5000 1
Cr Cr1 4 0.0000 0.5000 0.2483 1
Ge Ge2 4 0.1166 0.1439 0.0000 1
O O3 8 0.1095 0.2827 0.2470 1
O O4 4 0.0000 0.0000 0.2094 1
O O5 4 0.1585 0.5799 0.0000 1
O O6 4 0.1665 0.5561 0.5000 1
] | 2.412 | 0.0 | 0.4973 | 0.0 |
MP | CuH20C2S3(NO)8 | data_[Cu4H80C8S12N32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.4122]
_cell_length_b [8.3886]
_cell_length_c [17.1385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH20C2S3(NO)8]
_chemical_formula_sum '[Cu4 H80 C8 S12 N32 O32]'
_cell_volume [1630.2541]
_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 0.1298 0.5390 0.6446 1
H H1 4 0.0095 0.6669 0.7028 1
H H2 4 0.0226 0.5691 0.8508 1
H H3 4 0.0625 0.0012 0.8584 1
H H4 4 0.0875 0.5299 0.2214 1
H H5 4 0.1041 0.0905 0.5951 1
H H6 4 0.1121 0.2198 0.2204 1
H H7 4 0.1679 0.0645 0.2954 1
H H8 4 0.1813 0.2129 0.9435 1
H H9 4 0.2282 0.0111 0.5134 1
H H10 4 0.2931 0.1712 0.5811 1
H H11 4 0.3118 0.0456 0.9461 1
H H12 4 0.3170 0.2430 0.8434 1
H H13 4 0.3182 0.5410 0.1852 1
H H14 4 0.3281 0.6515 0.2643 1
H H15 4 0.3824 0.2079 0.9957 1
H H16 4 0.4119 0.7218 0.5773 1
H H17 4 0.4232 0.6674 0.8926 1
H H18 4 0.4802 0.6722 0.2268 1
H H19 4 0.4904 0.0837 0.8517 1
H H20 4 0.4947 0.6459 0.9977 1
C C21 4 0.0610 0.2321 0.4843 1
C C22 4 0.3536 0.1463 0.2521 1
S S23 4 0.0717 0.7166 0.5293 1
S S24 4 0.2034 0.7398 0.8631 1
S S25 4 0.3017 0.0262 0.1565 1
N N26 4 0.0190 0.1040 0.8578 1
N N27 4 0.0966 0.2041 0.9317 1
N N28 4 0.1292 0.1268 0.5503 1
N N29 4 0.1716 0.1255 0.2445 1
N N30 4 0.2399 0.0746 0.5693 1
N N31 4 0.2857 0.1894 0.2840 1
N N32 4 0.4639 0.2020 0.2957 1
N N33 4 0.4987 0.7006 0.6267 1
O O34 4 0.0643 0.0606 0.6778 1
O O35 4 0.0898 0.6728 0.2984 1
O O36 4 0.1725 0.5805 0.8847 1
O O37 4 0.2665 0.7125 0.8139 1
O O38 4 0.2761 0.6658 0.4483 1
O O39 4 0.3094 0.1634 0.9412 1
O O40 4 0.3743 0.5834 0.2481 1
O O41 4 0.4952 0.1490 0.5547 1
] | 0.665 | 0.172 | 0.2463 | 0.1397 |
MP | Mg3Cu2(Si2O7)2 | data_[Mg12Cu8Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
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 [17.2028]
_cell_length_b [7.6356]
_cell_length_c [9.9514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg3Cu2(Si2O7)2]
_chemical_formula_sum '[Mg12 Cu8 Si16 O56]'
_cell_volume [1067.1936]
_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
[
Mg Mg0 8 0.1651 0.0947 0.4517 1
Mg Mg1 4 0.0000 0.3915 0.2500 1
Si Si2 8 0.1175 0.6296 0.1296 1
Si Si3 8 0.1849 0.2568 0.1706 1
Cu Cu4 4 0.0000 0.0000 0.0000 1
Cu Cu5 4 0.0000 0.2200 0.7500 1
O O6 8 0.0440 0.4084 0.6802 1
O O7 8 0.0642 0.0493 0.7215 1
O O8 8 0.0728 0.2543 0.4616 1
O O9 8 0.1183 0.0959 0.0446 1
O O10 8 0.1515 0.4501 0.0833 1
O O11 8 0.1962 0.2715 0.3425 1
O O12 8 0.2114 0.2831 0.7966 1
] | 0.282 | 0.09 | 0.1386 | 0.0857 |
MP | NbGaFe2 | data_[Nb4Ga4Fe8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9355]
_cell_length_b [5.9355]
_cell_length_c [5.9355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NbGaFe2]
_chemical_formula_sum '[Nb4 Ga4 Fe8]'
_cell_volume [209.1080]
_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
[
Nb Nb0 4 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.0000 0.5000 1
Fe Fe2 8 0.2500 0.2500 0.2500 1
] | 0.091 | 0.0 | 0.0599 | 0.0 |
MP | LiY2Pb | data_[Li2Y4Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.4298]
_cell_length_b [13.1339]
_cell_length_c [18.5682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiY2Pb]
_chemical_formula_sum '[Li2 Y4 Pb2]'
_cell_volume [3031.3010]
_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
Y Y1 4 0.2277 0.5000 0.5000 1
Pb Pb2 2 0.0000 0.5000 0.5000 1
] | 0.017 | 2.327 | 0.0161 | 0.7055 |
MP | MnFeH4O2F5 | data_[Mn4Fe4H16O8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.6769]
_cell_length_b [11.1316]
_cell_length_c [6.6731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MnFeH4O2F5]
_chemical_formula_sum '[Mn4 Fe4 H16 O8 F20]'
_cell_volume [570.2530]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.2500 0.2500 0.7500 1
H H2 16 0.1020 0.4091 0.3842 1
O O3 8 0.0000 0.0690 0.3038 1
F F4 16 0.2108 0.1243 0.9496 1
F F5 4 0.0000 0.2500 0.6791 1
] | 1.969 | 0.0 | 0.4517 | 0.0 |
MP | CoMo8H36C8(NO16)2 | data_[Co4Mo32H144C32N8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
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 [C2/c]
_cell_length_a [16.2858]
_cell_length_b [13.8668]
_cell_length_c [17.0230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoMo8H36C8(NO16)2]
_chemical_formula_sum '[Co4 Mo32 H144 C32 N8 O128]'
_cell_volume [3817.4376]
_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
[
Co Co0 4 0.2500 0.2500 0.5000 1
Mo Mo1 8 0.1033 0.3567 0.9301 1
Mo Mo2 8 0.1056 0.1405 0.0368 1
Mo Mo3 8 0.2490 0.3744 0.8103 1
Mo Mo4 8 0.2494 0.3388 0.0778 1
H H5 8 0.0089 0.0474 0.3393 1
H H6 8 0.0121 0.2646 0.3406 1
H H7 8 0.0163 0.4776 0.1630 1
H H8 8 0.0187 0.1671 0.6644 1
H H9 8 0.0874 0.0437 0.8517 1
H H10 8 0.0909 0.3547 0.3498 1
H H11 8 0.0913 0.0477 0.2774 1
H H12 8 0.0915 0.2632 0.2752 1
H H13 8 0.0924 0.4793 0.2490 1
H H14 8 0.0929 0.1675 0.7514 1
H H15 8 0.0948 0.3867 0.1755 1
H H16 8 0.0969 0.0755 0.6775 1
H H17 8 0.1030 0.3289 0.5392 1
H H18 8 0.1309 0.1178 0.4669 1
H H19 8 0.1434 0.4087 0.4896 1
H H20 8 0.2035 0.0948 0.4169 1
H H21 8 0.2282 0.2314 0.6521 1
H H22 8 0.2365 0.1214 0.6277 1
C C23 8 0.0507 0.0026 0.3090 1
C C24 8 0.0525 0.3087 0.3080 1
C C25 8 0.0549 0.4336 0.2062 1
C C26 8 0.0563 0.1222 0.7077 1
N N27 4 0.0000 0.0600 0.7500 1
N N28 4 0.0000 0.3714 0.2500 1
O O29 8 0.0015 0.3302 0.5861 1
O O30 8 0.0015 0.1678 0.0308 1
O O31 8 0.1094 0.4809 0.9451 1
O O32 8 0.1101 0.0175 0.0209 1
O O33 8 0.1314 0.3148 0.0423 1
O O34 8 0.1319 0.1856 0.9301 1
O O35 8 0.1344 0.3482 0.8256 1
O O36 8 0.1355 0.1488 0.1499 1
O O37 8 0.1500 0.3419 0.5094 1
O O38 8 0.1715 0.1483 0.4362 1
O O39 8 0.2209 0.1864 0.6073 1
O O40 8 0.2475 0.3585 0.7092 1
O O41 8 0.2484 0.4991 0.8264 1
O O42 8 0.2492 0.2896 0.1748 1
O O43 8 0.2494 0.0377 0.9094 1
O O44 8 0.2500 0.1688 0.0483 1
] | 2.555 | 0.205 | 0.5106 | 0.1589 |
MP | CaAl6H12(SO7)4 | data_[Ca3Al18H36S12O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
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 [R-3m]
_cell_length_a [7.0575]
_cell_length_b [7.0575]
_cell_length_c [33.9331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaAl6H12(SO7)4]
_chemical_formula_sum '[Ca3 Al18 H36 S12 O84]'
_cell_volume [1463.6998]
_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
[
Ca Ca0 3 -0.0000 -0.0000 0.5000 1
Al Al1 18 0.0029 0.5015 0.7507 1
H H2 18 0.0389 0.5194 0.3854 1
H H3 18 0.0631 0.5316 0.8896 1
S S4 6 0.0000 0.0000 0.1551 1
S S5 6 0.0000 0.0000 0.3497 1
O O6 18 0.0741 0.5371 0.5939 1
O O7 18 0.0910 0.5455 0.1020 1
O O8 18 0.1030 0.5515 0.3021 1
O O9 18 0.1031 0.5516 0.8069 1
O O10 6 0.0000 0.0000 0.1984 1
O O11 6 0.0000 0.0000 0.3066 1
] | 5.59 | 0.0 | 0.7012 | 0.0 |
MP | Li2NiO3 | data_[Li16Ni8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.9270]
_cell_length_b [8.5337]
_cell_length_c [9.5688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2NiO3]
_chemical_formula_sum '[Li16 Ni8 O24]'
_cell_volume [396.2818]
_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 0.2391 0.0807 0.0003 1
Li Li1 4 0.0000 0.0841 0.2500 1
Li Li2 4 0.2500 0.2500 0.5000 1
Ni Ni3 4 0.0000 0.2500 0.7500 1
Ni Ni4 4 0.0000 0.4169 0.2500 1
O O5 8 0.1031 0.4162 0.6386 1
O O6 8 0.1421 0.0954 0.6372 1
O O7 8 0.1428 0.2633 0.1386 1
] | 1.405 | 0.0 | 0.3803 | 0.0 |
MP | PH3PbCO3 | data_[P18H54Pb18C18O54]
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
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [20.6670]
_cell_length_b [20.6670]
_cell_length_c [7.0079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [PH3PbCO3]
_chemical_formula_sum '[P18 H54 Pb18 C18 O54]'
_cell_volume [2592.2404]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 18 0.0564 0.4543 0.3305 1
H H1 18 0.0208 0.1615 0.8393 1
H H2 18 0.0773 0.1671 0.6393 1
H H3 18 0.0989 0.8791 0.8492 1
Pb Pb4 18 0.0377 0.4387 0.8556 1
C C5 18 0.0713 0.1986 0.7574 1
O O6 18 0.0085 0.7575 0.4575 1
O O7 18 0.0094 0.4072 0.5009 1
O O8 18 0.0124 0.4762 0.1910 1
] | 4.209 | 0.008 | 0.6303 | 0.0128 |
MP | KLa(PSe3)2 | data_[K4La4P8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.6414]
_cell_length_b [7.9459]
_cell_length_c [12.0140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KLa(PSe3)2]
_chemical_formula_sum '[K4 La4 P8 Se24]'
_cell_volume [1138.2936]
_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 0.1284 0.0880 0.3738 1
La La1 4 0.3511 0.6033 0.5964 1
P P2 4 0.2110 0.6163 0.2676 1
P P3 4 0.3247 0.0968 0.7532 1
Se Se4 4 0.1120 0.5194 0.3723 1
Se Se5 4 0.1301 0.7125 0.0864 1
Se Se6 4 0.2157 0.2118 0.1393 1
Se Se7 4 0.3295 0.6893 0.8661 1
Se Se8 4 0.4117 0.1896 0.9349 1
Se Se9 4 0.4476 0.5271 0.1823 1
] | 1.975 | 0.0 | 0.4524 | 0.0 |
MP | NaNd(MoO4)2 | data_[Na2Nd2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.3498]
_cell_length_b [5.3498]
_cell_length_c [11.6590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [NaNd(MoO4)2]
_chemical_formula_sum '[Na2 Nd2 Mo4 O16]'
_cell_volume [333.6876]
_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 0.5000 0.2500 1
Nd Nd1 2 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
Mo Mo3 2 0.0000 0.5000 0.7500 1
O O4 8 0.1413 0.2588 0.6628 1
O O5 8 0.1520 0.7559 0.0816 1
] | 3.406 | 0.0 | 0.5786 | 0.0 |
MP | V5CoO23 | data_[V10Co2O46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8584]
_cell_length_b [10.6748]
_cell_length_c [10.8086]
_cell_angle_alpha [66.1933]
_cell_angle_beta [74.5126]
_cell_angle_gamma [70.4995]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V5CoO23]
_chemical_formula_sum '[V10 Co2 O46]'
_cell_volume [871.0489]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1190 0.6997 0.5527 1
V V1 2 0.1388 0.7687 0.8168 1
V V2 2 0.1505 0.9507 0.2485 1
V V3 2 0.1767 0.0052 0.5216 1
V V4 2 0.2008 0.2457 0.2269 1
Co Co5 2 0.2777 0.2427 0.7814 1
O O6 2 0.0089 0.9385 0.8498 1
O O7 2 0.0145 0.1473 0.5942 1
O O8 2 0.0181 0.0868 0.3803 1
O O9 2 0.0413 0.3036 0.1224 1
O O10 2 0.0632 0.3479 0.3397 1
O O11 2 0.1130 0.1629 0.8639 1
O O12 2 0.1420 0.3724 0.8479 1
O O13 2 0.1766 0.2773 0.6413 1
O O14 2 0.2151 0.5734 0.4912 1
O O15 2 0.2162 0.6642 0.6944 1
O O16 2 0.2296 0.8608 0.4381 1
O O17 2 0.2407 0.6101 0.2390 1
O O18 2 0.2502 0.6861 0.9356 1
O O19 2 0.2593 0.8304 0.1743 1
O O20 2 0.2656 0.9013 0.6656 1
O O21 2 0.2740 0.0704 0.1880 1
O O22 2 0.2923 0.1145 0.4026 1
O O23 2 0.3337 0.3332 0.1352 1
O O24 2 0.3815 0.1937 0.9163 1
O O25 2 0.3963 0.5465 0.2313 1
O O26 2 0.4008 0.1230 0.6924 1
O O27 2 0.4311 0.4168 0.3042 1
O O28 2 0.4376 0.3227 0.6842 1
] | 0.125 | 0.853 | 0.0763 | 0.4137 |
MP | Cr2PO5 | data_[Cr4P2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0776]
_cell_length_b [6.4025]
_cell_length_c [6.4377]
_cell_angle_alpha [108.7511]
_cell_angle_beta [105.6130]
_cell_angle_gamma [99.4585]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr2PO5]
_chemical_formula_sum '[Cr4 P2 O10]'
_cell_volume [183.5014]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.1638 0.6276 0.2527 1
Cr Cr1 2 0.3744 0.2391 0.9454 1
P P2 2 0.1662 0.1846 0.3883 1
O O3 2 0.0638 0.9259 0.2158 1
O O4 2 0.0872 0.7428 0.5565 1
O O5 2 0.2265 0.5535 0.9519 1
O O6 2 0.2862 0.3324 0.2655 1
O O7 2 0.4087 0.2080 0.6109 1
] | 1.119 | 0.049 | 0.3357 | 0.0535 |
MP | NaLi2MnPCO7 | data_[Na2Li4Mn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0760]
_cell_length_b [6.7718]
_cell_length_c [8.6864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaLi2MnPCO7]
_chemical_formula_sum '[Na2 Li4 Mn2 P2 C2 O14]'
_cell_volume [298.1312]
_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 0.2595 0.9970 0.2546 1
Li Li1 2 0.2376 0.7631 0.6033 1
Li Li2 2 0.2420 0.4627 0.2214 1
Mn Mn3 2 0.2204 0.2416 0.8509 1
P P4 2 0.2804 0.7452 0.9101 1
C C5 2 0.2825 0.2647 0.5389 1
O O6 2 0.0342 0.2692 0.5665 1
O O7 2 0.1612 0.9242 0.8168 1
O O8 2 0.1787 0.7305 0.0750 1
O O9 2 0.2061 0.5623 0.8087 1
O O10 2 0.3633 0.2823 0.4000 1
O O11 2 0.4126 0.2670 0.0736 1
O O12 2 0.4579 0.2400 0.6530 1
] | 3.929 | 0.033 | 0.6134 | 0.0392 |
MP | BaH2(CO2)4 | data_[Ba4H8C16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.1802]
_cell_length_b [4.7363]
_cell_length_c [11.9906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaH2(CO2)4]
_chemical_formula_sum '[Ba4 H8 C16 O32]'
_cell_volume [979.6009]
_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 0.1417 0.7500 1
H H1 8 0.1626 0.0334 0.2856 1
C C2 8 0.0271 0.3807 0.4943 1
C C3 8 0.2091 0.0743 0.0813 1
O O4 8 0.0304 0.3642 0.3904 1
O O5 8 0.0627 0.2248 0.5874 1
O O6 8 0.1636 0.1821 0.9899 1
O O7 8 0.2435 0.4713 0.3284 1
] | 2.175 | 0.44 | 0.4738 | 0.2717 |
MP | NaCa3C2O7F3 | data_[Na3Ca9C6O21F9]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [6.8084]
_cell_length_b [6.8084]
_cell_length_c [15.3686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [NaCa3C2O7F3]
_chemical_formula_sum '[Na3 Ca9 C6 O21 F9]'
_cell_volume [616.9605]
_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
[
Na Na0 3 0.0684 0.4051 0.1658 1
Ca Ca1 3 0.3304 0.2811 0.3292 1
Ca Ca2 3 0.3324 0.3056 0.9942 1
Ca Ca3 3 0.3371 0.2965 0.6744 1
C C4 3 0.0050 0.9041 0.1578 1
C C5 3 0.5688 0.3355 0.1597 1
O O6 3 0.0018 0.0127 0.4169 1
O O7 3 0.0180 0.0381 0.8964 1
O O8 3 0.0394 0.6697 0.5082 1
O O9 3 0.0398 0.7363 0.1626 1
O O10 3 0.4065 0.3781 0.1710 1
O O11 3 0.6375 0.3233 0.0824 1
O O12 3 0.6411 0.3367 0.8952 1
F F13 3 0.0522 0.3985 0.0168 1
F F14 3 0.0662 0.3881 0.6648 1
F F15 3 0.0678 0.3991 0.3125 1
] | 0.635 | 0.132 | 0.2392 | 0.1146 |
MP | BaTiO3 | data_[Ba6Ti6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7876]
_cell_length_b [5.7876]
_cell_length_c [14.0971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaTiO3]
_chemical_formula_sum '[Ba6 Ti6 O18]'
_cell_volume [408.9316]
_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
[
Ba Ba0 4 0.3333 0.6667 0.4033 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
Ti Ti2 4 0.3333 0.6667 0.6539 1
Ti Ti3 2 0.0000 0.0000 0.0000 1
O O4 12 0.1653 0.3306 0.5806 1
O O5 6 0.0358 0.5179 0.7500 1
] | 1.726 | 0.003 | 0.4231 | 0.0058 |
MP | ThNi(N3O13)2 | data_[Th2Ni2N12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8510]
_cell_length_b [8.6817]
_cell_length_c [12.6144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ThNi(N3O13)2]
_chemical_formula_sum '[Th2 Ni2 N12 O52]'
_cell_volume [965.1104]
_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 0.5000 1
Ni Ni1 2 0.5000 0.0000 0.0000 1
N N2 4 0.0384 0.6768 0.5887 1
N N3 4 0.2033 0.1249 0.6868 1
N N4 4 0.2863 0.5509 0.8887 1
O O5 4 0.0480 0.5446 0.6207 1
O O6 4 0.0691 0.2307 0.3900 1
O O7 4 0.1352 0.7376 0.5298 1
O O8 4 0.1414 0.2139 0.6147 1
O O9 4 0.1590 0.5925 0.8434 1
O O10 4 0.1670 0.5169 0.1818 1
O O11 4 0.2891 0.0140 0.4796 1
O O12 4 0.2954 0.1791 0.7582 1
O O13 4 0.3390 0.5149 0.3953 1
O O14 4 0.3956 0.7219 0.7012 1
O O15 4 0.4091 0.5709 0.8481 1
O O16 4 0.4294 0.0445 0.1288 1
O O17 4 0.4871 0.6940 0.5525 1
] | 0.016 | 0.319 | 0.0153 | 0.218 |
MP | BaNbI5O16 | data_[Ba4Nb4I20O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.3321]
_cell_length_b [7.6372]
_cell_length_c [15.2745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BaNbI5O16]
_chemical_formula_sum '[Ba4 Nb4 I20 O64]'
_cell_volume [1534.9694]
_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 0.1225 0.1431 0.9953 1
Nb Nb1 4 0.4370 0.0282 0.5888 1
I I2 4 0.0724 0.1581 0.7178 1
I I3 4 0.0895 0.3259 0.3294 1
I I4 4 0.2773 0.3765 0.6105 1
I I5 4 0.3302 0.2024 0.2690 1
I I6 4 0.3693 0.6566 0.4237 1
O O7 4 0.0001 0.1115 0.4996 1
O O8 4 0.0154 0.2981 0.1968 1
O O9 4 0.0583 0.3653 0.6431 1
O O10 4 0.0999 0.0912 0.3503 1
O O11 4 0.1464 0.2622 0.8319 1
O O12 4 0.1680 0.4348 0.5029 1
O O13 4 0.1701 0.9363 0.1850 1
O O14 4 0.2146 0.3635 0.3293 1
O O15 4 0.2462 0.6898 0.6583 1
O O16 4 0.3001 0.1458 0.5723 1
O O17 4 0.3470 0.1618 0.0024 1
O O18 4 0.3781 0.4829 0.5887 1
O O19 4 0.3869 0.7925 0.3341 1
O O20 4 0.4123 0.6141 0.8304 1
O O21 4 0.4214 0.1104 0.2220 1
O O22 4 0.4733 0.1370 0.5050 1
] | 2.886 | 0.001 | 0.5391 | 0.0024 |
MP | CdI2 | data_[Cd29I58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3399]
_cell_length_b [4.3399]
_cell_length_c [211.4258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd29 I58]'
_cell_volume [3448.5647]
_cell_formula_units_Z [29]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.3333 0.6667 0.0431 1
Cd Cd1 1 0.3333 0.6667 0.1121 1
Cd Cd2 1 0.3333 0.6667 0.1465 1
Cd Cd3 1 0.3333 0.6667 0.2155 1
Cd Cd4 1 0.3333 0.6667 0.2845 1
Cd Cd5 1 0.3333 0.6667 0.3190 1
Cd Cd6 1 0.3333 0.6667 0.3879 1
Cd Cd7 1 0.3333 0.6667 0.4569 1
Cd Cd8 1 0.3333 0.6667 0.4914 1
Cd Cd9 1 0.3333 0.6667 0.5603 1
Cd Cd10 1 0.3333 0.6667 0.6293 1
Cd Cd11 1 0.3333 0.6667 0.6638 1
Cd Cd12 1 0.3333 0.6667 0.7328 1
Cd Cd13 1 0.3333 0.6667 0.8017 1
Cd Cd14 1 0.3333 0.6667 0.8707 1
Cd Cd15 1 0.3333 0.6667 0.9397 1
Cd Cd16 1 0.3333 0.6667 0.9741 1
Cd Cd17 1 0.6667 0.3333 0.0086 1
Cd Cd18 1 0.6667 0.3333 0.0776 1
Cd Cd19 1 0.6667 0.3333 0.1810 1
Cd Cd20 1 0.6667 0.3333 0.2500 1
Cd Cd21 1 0.6667 0.3333 0.3535 1
Cd Cd22 1 0.6667 0.3333 0.4224 1
Cd Cd23 1 0.6667 0.3333 0.5259 1
Cd Cd24 1 0.6667 0.3333 0.5948 1
Cd Cd25 1 0.6667 0.3333 0.6983 1
Cd Cd26 1 0.6667 0.3333 0.7672 1
Cd Cd27 1 0.6667 0.3333 0.8362 1
Cd Cd28 1 0.6667 0.3333 0.9052 1
I I29 1 0.0000 0.0000 0.0005 1
I I30 1 0.0000 0.0000 0.0350 1
I I31 1 0.0000 0.0000 0.0695 1
I I32 1 0.0000 0.0000 0.1040 1
I I33 1 0.0000 0.0000 0.1384 1
I I34 1 0.0000 0.0000 0.1729 1
I I35 1 0.0000 0.0000 0.2074 1
I I36 1 0.0000 0.0000 0.2419 1
I I37 1 0.0000 0.0000 0.2764 1
I I38 1 0.0000 0.0000 0.3109 1
I I39 1 0.0000 0.0000 0.3453 1
I I40 1 0.0000 0.0000 0.3798 1
I I41 1 0.0000 0.0000 0.4143 1
I I42 1 0.0000 0.0000 0.4488 1
I I43 1 0.0000 0.0000 0.4833 1
I I44 1 0.0000 0.0000 0.5178 1
I I45 1 0.0000 0.0000 0.5522 1
I I46 1 0.0000 0.0000 0.5867 1
I I47 1 0.0000 0.0000 0.6212 1
I I48 1 0.0000 0.0000 0.6557 1
I I49 1 0.0000 0.0000 0.6902 1
I I50 1 0.0000 0.0000 0.7246 1
I I51 1 0.0000 0.0000 0.7591 1
I I52 1 0.0000 0.0000 0.7936 1
I I53 1 0.0000 0.0000 0.8281 1
I I54 1 0.0000 0.0000 0.8626 1
I I55 1 0.0000 0.0000 0.8971 1
I I56 1 0.0000 0.0000 0.9315 1
I I57 1 0.0000 0.0000 0.9660 1
I I58 1 0.3333 0.6667 0.0167 1
I I59 1 0.3333 0.6667 0.0857 1
I I60 1 0.3333 0.6667 0.1891 1
I I61 1 0.3333 0.6667 0.2581 1
I I62 1 0.3333 0.6667 0.3616 1
I I63 1 0.3333 0.6667 0.4305 1
I I64 1 0.3333 0.6667 0.5340 1
I I65 1 0.3333 0.6667 0.6029 1
I I66 1 0.3333 0.6667 0.7064 1
I I67 1 0.3333 0.6667 0.7753 1
I I68 1 0.3333 0.6667 0.8443 1
I I69 1 0.3333 0.6667 0.9133 1
I I70 1 0.6667 0.3333 0.0512 1
I I71 1 0.6667 0.3333 0.1202 1
I I72 1 0.6667 0.3333 0.1547 1
I I73 1 0.6667 0.3333 0.2236 1
I I74 1 0.6667 0.3333 0.2926 1
I I75 1 0.6667 0.3333 0.3271 1
I I76 1 0.6667 0.3333 0.3960 1
I I77 1 0.6667 0.3333 0.4650 1
I I78 1 0.6667 0.3333 0.4995 1
I I79 1 0.6667 0.3333 0.5685 1
I I80 1 0.6667 0.3333 0.6374 1
I I81 1 0.6667 0.3333 0.6719 1
I I82 1 0.6667 0.3333 0.7409 1
I I83 1 0.6667 0.3333 0.8098 1
I I84 1 0.6667 0.3333 0.8788 1
I I85 1 0.6667 0.3333 0.9478 1
I I86 1 0.6667 0.3333 0.9822 1
] | 2.354 | 0.002 | 0.4918 | 0.0042 |
MP | CdPb2(ClO)2 | data_[Cd2Pb4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6304]
_cell_length_b [3.8935]
_cell_length_c [7.8412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdPb2(ClO)2]
_chemical_formula_sum '[Cd2 Pb4 Cl4 O4]'
_cell_volume [324.7795]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Pb Pb1 4 0.1875 0.0000 0.7656 1
Cl Cl2 4 0.0653 0.5000 0.2959 1
O O3 4 0.1928 0.0000 0.0673 1
] | 2.435 | 0.0 | 0.4995 | 0.0 |
MP | BaCdFeF7 | data_[Ba8Cd8Fe8F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.0568]
_cell_length_b [5.5234]
_cell_length_c [15.2947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaCdFeF7]
_chemical_formula_sum '[Ba8 Cd8 Fe8 F56]'
_cell_volume [1186.8256]
_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
[
Ba Ba0 8 0.1906 0.4591 0.6234 1
Cd Cd1 4 0.0000 0.0000 0.0000 1
Cd Cd2 4 0.0000 0.0482 0.2500 1
Fe Fe3 8 0.1222 0.4958 0.3748 1
F F4 8 0.0063 0.3894 0.1561 1
F F5 8 0.0628 0.0999 0.6289 1
F F6 8 0.0864 0.3416 0.9827 1
F F7 8 0.1222 0.2231 0.7986 1
F F8 8 0.1365 0.1996 0.4511 1
F F9 8 0.1656 0.2874 0.2783 1
F F10 8 0.2479 0.0650 0.0918 1
] | 3.797 | 0.007 | 0.605 | 0.0115 |
MP | Li4Ti3V3(WO8)2 | data_[Li8Ti6V6W4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4241]
_cell_length_b [5.9953]
_cell_length_c [9.8763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3V3(WO8)2]
_chemical_formula_sum '[Li8 Ti6 V6 W4 O32]'
_cell_volume [617.0054]
_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 0.0038 0.0000 0.0115 1
Li Li1 2 0.1675 0.5000 0.5987 1
Li Li2 2 0.3348 0.0000 0.1011 1
Li Li3 2 0.4973 0.5000 0.5057 1
Ti Ti4 4 0.4123 0.2512 0.7857 1
Ti Ti5 2 0.3264 0.5000 0.2799 1
V V6 4 0.0814 0.2668 0.2888 1
V V7 2 0.1739 0.0000 0.7879 1
W W8 2 0.1607 0.5000 0.0125 1
W W9 2 0.3302 0.0000 0.5108 1
O O10 4 0.0778 0.2476 0.9005 1
O O11 4 0.2438 0.2819 0.1575 1
O O12 4 0.2657 0.2269 0.6555 1
O O13 4 0.4136 0.2497 0.4050 1
O O14 2 0.0143 0.5000 0.1555 1
O O15 2 0.1700 0.0000 0.4110 1
O O16 2 0.1806 0.5000 0.3990 1
O O17 2 0.3370 0.5000 0.8915 1
O O18 2 0.3494 0.0000 0.8942 1
O O19 2 0.4776 0.0000 0.6573 1
O O20 2 0.4928 0.5000 0.1977 1
O O21 2 0.4947 0.5000 0.6917 1
] | 0.137 | 0.047 | 0.0817 | 0.0518 |
MP | BaH2S5O6 | data_[Ba4H8S20O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [Pnma]
_cell_length_a [5.4084]
_cell_length_b [10.2617]
_cell_length_c [22.3505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaH2S5O6]
_chemical_formula_sum '[Ba4 H8 S20 O24]'
_cell_volume [1240.4413]
_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 0.2067 0.2500 0.5494 1
H H1 4 0.1412 0.7500 0.1777 1
H H2 4 0.2040 0.2500 0.0095 1
S S3 8 0.1931 0.5113 0.9085 1
S S4 8 0.2062 0.5869 0.8190 1
S S5 4 0.0116 0.2500 0.1814 1
O O6 8 0.0688 0.5116 0.0768 1
O O7 8 0.1687 0.6111 0.3995 1
O O8 8 0.1843 0.1037 0.4488 1
] | 2.681 | 0.487 | 0.5218 | 0.2907 |
MP | Li5Mn5V2O12 | data_[Li10Mn10V4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.2378]
_cell_length_b [9.0936]
_cell_length_c [9.9593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Mn5V2O12]
_chemical_formula_sum '[Li10 Mn10 V4 O24]'
_cell_volume [468.5577]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2386 0.9146 0.7459 1
Li Li1 4 0.2481 0.5863 0.7457 1
Li Li2 2 0.0000 0.0854 0.5000 1
Mn Mn3 4 0.2463 0.2476 0.7471 1
Mn Mn4 2 0.0000 0.4242 0.5000 1
Mn Mn5 2 0.0000 0.5761 0.0000 1
Mn Mn6 2 0.0000 0.9211 0.0000 1
V V7 2 0.0000 0.2486 0.0000 1
V V8 2 0.0000 0.7517 0.5000 1
O O9 4 0.1249 0.0926 0.8699 1
O O10 4 0.1257 0.4033 0.8713 1
O O11 4 0.1263 0.5985 0.3772 1
O O12 4 0.1329 0.9012 0.3746 1
O O13 4 0.1452 0.7482 0.8832 1
O O14 4 0.1669 0.2541 0.3889 1
] | 0.047 | 0.089 | 0.0359 | 0.0849 |
MP | CrPO4F | data_[Cr2P2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1517]
_cell_length_b [5.1643]
_cell_length_c [7.2954]
_cell_angle_alpha [107.2121]
_cell_angle_beta [109.2244]
_cell_angle_gamma [96.4064]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrPO4F]
_chemical_formula_sum '[Cr2 P2 O8 F2]'
_cell_volume [170.2981]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.0000 0.0000 0.0000 1
Cr Cr1 1 0.0000 0.0000 0.5000 1
P P2 2 0.3278 0.6459 0.7643 1
O O3 2 0.1315 0.6836 0.8881 1
O O4 2 0.2582 0.7915 0.6018 1
O O5 2 0.2949 0.3347 0.6499 1
O O6 2 0.3649 0.2346 0.0808 1
F F7 2 0.1170 0.9424 0.2648 1
] | 0.047 | 0.044 | 0.0359 | 0.0492 |
MP | Li9Mn2AlO8 | data_[Li36Mn8Al4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.2283]
_cell_length_b [6.5202]
_cell_length_c [7.6488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li9Mn2AlO8]
_chemical_formula_sum '[Li36 Mn8 Al4 O32]'
_cell_volume [809.3253]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0688 0.5231 0.5323 1
Li Li1 8 0.1214 0.5084 0.1051 1
Li Li2 8 0.2095 0.0102 0.5487 1
Li Li3 4 0.1388 0.2500 0.3390 1
Li Li4 4 0.1660 0.7500 0.3318 1
Li Li5 4 0.1947 0.2500 0.8017 1
Mn Mn6 4 0.0305 0.2500 0.7729 1
Mn Mn7 4 0.1955 0.7500 0.8024 1
Al Al8 4 0.0005 0.7500 0.8393 1
O O9 8 0.0244 0.0295 0.2918 1
O O10 8 0.2242 0.5009 0.2777 1
O O11 4 0.0883 0.2500 0.0127 1
O O12 4 0.0931 0.7500 0.9679 1
O O13 4 0.1297 0.2500 0.5906 1
O O14 4 0.1412 0.7500 0.5644 1
] | 2.373 | 0.076 | 0.4936 | 0.0752 |
MP | Cd(PO3)2 | data_[Cd4P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.5614]
_cell_length_b [7.5712]
_cell_length_c [8.6823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Cd(PO3)2]
_chemical_formula_sum '[Cd4 P8 O24]'
_cell_volume [497.0530]
_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
[
Cd Cd0 4 0.0190 0.1423 0.2134 1
P P1 4 0.1212 0.5607 0.6568 1
P P2 4 0.1536 0.1619 0.5998 1
O O3 4 0.0042 0.5641 0.8109 1
O O4 4 0.0491 0.6808 0.5349 1
O O5 4 0.0880 0.3627 0.6013 1
O O6 4 0.1521 0.0969 0.4382 1
O O7 4 0.1744 0.8574 0.1874 1
O O8 4 0.1879 0.4161 0.2059 1
] | 3.717 | 0.016 | 0.5998 | 0.0221 |
MP | NaNiPO4 | data_[Na4Ni4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2477]
_cell_length_b [6.1865]
_cell_length_c [4.9772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaNiPO4]
_chemical_formula_sum '[Na4 Ni4 P4 O16]'
_cell_volume [315.5443]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Ni Ni1 4 0.2195 0.7500 0.4905 1
P P2 4 0.1075 0.2500 0.4376 1
O O3 8 0.1779 0.0521 0.3009 1
O O4 4 0.0372 0.7500 0.6571 1
O O5 4 0.1159 0.2500 0.7462 1
] | 3.708 | 0.026 | 0.5992 | 0.0325 |
MP | BaCu2(PO4)2 | data_[Ba4Cu8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3542]
_cell_length_b [9.3885]
_cell_length_c [10.7016]
_cell_angle_alpha [106.9294]
_cell_angle_beta [101.7121]
_cell_angle_gamma [115.3706]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCu2(PO4)2]
_chemical_formula_sum '[Ba4 Cu8 P8 O32]'
_cell_volume [751.7274]
_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 2 0.2407 0.2436 0.9975 1
Ba Ba1 2 0.2640 0.2488 0.4864 1
Cu Cu2 2 0.0298 0.6870 0.8011 1
Cu Cu3 2 0.0992 0.7632 0.2929 1
Cu Cu4 2 0.3632 0.7088 0.6889 1
Cu Cu5 2 0.4843 0.8323 0.1959 1
P P6 2 0.1952 0.9198 0.6284 1
P P7 2 0.2130 0.9438 0.1347 1
P P8 2 0.2887 0.5700 0.8673 1
P P9 2 0.2971 0.5767 0.3595 1
O O10 2 0.0438 0.7813 0.6415 1
O O11 2 0.0914 0.8812 0.9811 1
O O12 2 0.1034 0.9446 0.2293 1
O O13 2 0.1331 0.4187 0.8654 1
O O14 2 0.1348 0.5939 0.3420 1
O O15 2 0.1378 0.9217 0.4828 1
O O16 2 0.2157 0.3816 0.2524 1
O O17 2 0.2530 0.7107 0.8383 1
O O18 2 0.2620 0.8086 0.1493 1
O O19 2 0.2729 0.1095 0.7433 1
O O20 2 0.3501 0.5171 0.7453 1
O O21 2 0.3580 0.9012 0.6571 1
O O22 2 0.3622 0.1277 0.1819 1
O O23 2 0.3760 0.5900 0.5090 1
O O24 2 0.4376 0.6523 0.0100 1
O O25 2 0.4403 0.7043 0.3322 1
] | 0.326 | 0.012 | 0.1534 | 0.0176 |
MP | Tl3SnI5 | data_[Tl12Sn4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.1114]
_cell_length_b [9.8770]
_cell_length_c [16.5013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Tl3SnI5]
_chemical_formula_sum '[Tl12 Sn4 I20]'
_cell_volume [1485.0069]
_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 4 0.0614 0.5884 0.7135 1
Tl Tl1 4 0.0849 0.6688 0.0248 1
Tl Tl2 4 0.2251 0.2071 0.9472 1
Sn Sn3 4 0.0773 0.0588 0.2021 1
I I4 4 0.0756 0.4956 0.4772 1
I I5 4 0.0859 0.3480 0.1340 1
I I6 4 0.1019 0.9475 0.6100 1
I I7 4 0.2246 0.7042 0.2259 1
I I8 4 0.2376 0.8493 0.8497 1
] | 2.439 | 0.02 | 0.4999 | 0.0264 |
MP | Li3Cr(Si2O5)3 | data_[Li12Cr4Si24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.9331]
_cell_length_b [7.8877]
_cell_length_c [9.8068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li3Cr(Si2O5)3]
_chemical_formula_sum '[Li12 Cr4 Si24 O60]'
_cell_volume [1155.1179]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2417 0.0004 0.4989 1
Li Li1 4 0.0584 0.2500 0.9213 1
Cr Cr2 4 0.2500 0.7500 0.2480 1
Si Si3 8 0.1001 0.0567 0.2035 1
Si Si4 8 0.1006 0.5597 0.7938 1
Si Si5 4 0.0979 0.2500 0.4737 1
Si Si6 4 0.0988 0.7500 0.5239 1
O O7 8 0.0007 0.0206 0.8368 1
O O8 8 0.1042 0.0859 0.3691 1
O O9 8 0.1058 0.5847 0.6279 1
O O10 8 0.1723 0.0742 0.8492 1
O O11 8 0.1799 0.5615 0.1539 1
O O12 4 0.0001 0.7500 0.4514 1
O O13 4 0.1015 0.2500 0.1300 1
O O14 4 0.1089 0.7500 0.8632 1
O O15 4 0.1827 0.2500 0.5714 1
O O16 4 0.1831 0.7500 0.4252 1
] | 3.586 | 0.043 | 0.5911 | 0.0483 |
MP | Ho2MgTiO6 | data_[Ho4Mg2Ti2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3187]
_cell_length_b [5.6312]
_cell_length_c [9.3237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho2MgTiO6]
_chemical_formula_sum '[Ho4 Mg2 Ti2 O12]'
_cell_volume [230.9746]
_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 0.2736 0.5652 0.2547 1
Mg Mg1 2 0.5000 0.0000 0.5000 1
Ti Ti2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1241 0.5493 0.7423 1
O O4 4 0.2523 0.2056 0.5667 1
O O5 4 0.3552 0.6881 0.5541 1
] | 3.226 | 0.016 | 0.5655 | 0.0221 |
MP | KNa4SnSb3 | data_[K4Na16Sn4Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2623]
_cell_length_b [8.3917]
_cell_length_c [17.4309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNa4SnSb3]
_chemical_formula_sum '[K4 Na16 Sn4 Sb12]'
_cell_volume [1153.7463]
_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 0.0877 0.0245 0.9129 1
Na Na1 4 0.1624 0.1609 0.5829 1
Na Na2 4 0.1717 0.6261 0.2414 1
Na Na3 4 0.2263 0.5515 0.9052 1
Na Na4 4 0.4280 0.5031 0.7585 1
Sn Sn5 4 0.4787 0.1517 0.9099 1
Sb Sb6 4 0.1642 0.2404 0.2609 1
Sb Sb7 4 0.2331 0.7113 0.0849 1
Sb Sb8 4 0.4849 0.1996 0.0775 1
] | 0.479 | 0.005 | 0.1993 | 0.0088 |
MP | K3Mn2Cl7 | data_[K6Mn4Cl14]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0691]
_cell_length_b [5.0691]
_cell_length_c [25.6960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K3Mn2Cl7]
_chemical_formula_sum '[K6 Mn4 Cl14]'
_cell_volume [660.2704]
_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 0.0000 0.0000 0.1816 1
K K1 2 0.0000 0.0000 0.0000 1
Mn Mn2 4 0.0000 0.0000 0.3995 1
Cl Cl3 8 0.0000 0.5000 0.0970 1
Cl Cl4 4 0.0000 0.0000 0.3033 1
Cl Cl5 2 0.0000 0.0000 0.5000 1
] | 1.178 | 0.016 | 0.3455 | 0.0221 |
MP | Cd3(GaN2)2 | data_[Cd12Ga8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6174]
_cell_length_b [9.6065]
_cell_length_c [5.6278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd3(GaN2)2]
_chemical_formula_sum '[Cd12 Ga8 N16]'
_cell_volume [517.0917]
_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
[
Cd Cd0 8 0.1116 0.1525 0.5745 1
Cd Cd1 4 0.0000 0.3763 0.2500 1
Ga Ga2 8 0.2194 0.3857 0.8887 1
N N3 8 0.1108 0.2169 0.9883 1
N N4 8 0.1906 0.4316 0.5398 1
] | 0.119 | 0.381 | 0.0735 | 0.2464 |
MP | Sr3(ReN2)2 | data_[Sr12Re8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [6.0735]
_cell_length_b [10.1759]
_cell_length_c [9.8588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Sr3(ReN2)2]
_chemical_formula_sum '[Sr12 Re8 N16]'
_cell_volume [609.3099]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1232 0.1606 0.5829 1
Sr Sr1 4 0.2500 0.0000 0.9038 1
Re Re2 4 0.1240 0.2500 0.2500 1
Re Re3 4 0.2500 0.0000 0.2378 1
N N4 8 0.0096 0.0828 0.3416 1
N N5 8 0.1204 0.6469 0.3613 1
] | 0.026 | 0.223 | 0.0225 | 0.1689 |
MP | CaMnO2 | data_[Ca4Mn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4029]
_cell_length_b [3.2129]
_cell_length_c [5.7256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaMnO2]
_chemical_formula_sum '[Ca4 Mn4 O8]'
_cell_volume [209.7651]
_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 0.1354 0.2500 0.9955 1
Mn Mn1 4 0.1118 0.2500 0.4910 1
O O2 4 0.0484 0.7500 0.7348 1
O O3 4 0.1947 0.7500 0.2737 1
] | 1.82 | 0.183 | 0.4345 | 0.1462 |
MP | SrGeO3 | data_[Sr3Ge3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.0535]
_cell_length_b [7.0535]
_cell_length_c [5.7714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [SrGeO3]
_chemical_formula_sum '[Sr3 Ge3 O9]'
_cell_volume [248.6679]
_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 0.3375 0.5000 1
Ge Ge1 3 0.0000 0.7308 0.0000 1
O O2 6 0.0000 0.6369 0.2782 1
O O3 3 0.0000 0.2429 0.0000 1
] | 3.003 | 0.113 | 0.5485 | 0.1019 |
MP | Ga3NO3 | data_[Ga12N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.0940]
_cell_length_b [6.3971]
_cell_length_c [8.1632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ga3NO3]
_chemical_formula_sum '[Ga12 N4 O12]'
_cell_volume [369.8688]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.4047 0.2490 0.1515 1
Ga Ga1 2 0.7475 0.2556 0.5930 1
Ga Ga2 2 0.8435 0.2574 0.2480 1
Ga Ga3 1 0.1603 0.5000 0.7689 1
Ga Ga4 1 0.1617 0.0000 0.7690 1
Ga Ga5 1 0.2429 0.0000 0.4014 1
Ga Ga6 1 0.2444 0.5000 0.4090 1
Ga Ga7 1 0.5791 0.0000 0.8431 1
Ga Ga8 1 0.5941 0.5000 0.8376 1
N N9 1 0.3307 0.5000 0.0237 1
N N10 1 0.3470 0.0000 0.0170 1
N N11 1 0.6864 0.5000 0.6694 1
N N12 1 0.9827 0.5000 0.3036 1
O O13 2 0.0158 0.2452 0.6786 1
O O14 2 0.3230 0.2483 0.3422 1
O O15 2 0.6685 0.2425 0.3352 1
O O16 2 0.6703 0.2463 0.9792 1
O O17 1 0.3246 0.0000 0.6578 1
O O18 1 0.3307 0.5000 0.6702 1
O O19 1 0.6930 0.0000 0.6794 1
O O20 1 0.9765 0.0000 0.2936 1
] | 1.08 | 0.047 | 0.329 | 0.0518 |
MP | GaHgCl4 | data_[Ga2Hg2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6733]
_cell_length_b [6.9358]
_cell_length_c [9.7606]
_cell_angle_alpha [82.9948]
_cell_angle_beta [75.5484]
_cell_angle_gamma [61.4240]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GaHgCl4]
_chemical_formula_sum '[Ga2 Hg2 Cl8]'
_cell_volume [384.1815]
_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 2 0.3791 0.8560 0.7583 1
Hg Hg1 2 0.0700 0.4817 0.1170 1
Cl Cl2 2 0.1364 0.8081 0.6714 1
Cl Cl3 2 0.2569 0.4397 0.3211 1
Cl Cl4 2 0.3338 0.8262 0.9888 1
Cl Cl5 2 0.3985 0.1584 0.6853 1
] | 2.827 | 0.0 | 0.5342 | 0.0 |
MP | Cs3HgCl5 | data_[Cs12Hg4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1770]
_cell_length_b [10.9477]
_cell_length_c [13.9513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3HgCl5]
_chemical_formula_sum '[Cs12 Hg4 Cl20]'
_cell_volume [1401.6390]
_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 0.0894 0.0267 0.6662 1
Cs Cs1 4 0.0903 0.2500 0.9519 1
Hg Hg2 4 0.2026 0.2500 0.3826 1
Cl Cl3 8 0.1850 0.5504 0.9316 1
Cl Cl4 4 0.0332 0.7500 0.5137 1
Cl Cl5 4 0.1271 0.2500 0.2096 1
Cl Cl6 4 0.1608 0.7500 0.2358 1
] | 2.95 | 0.003 | 0.5442 | 0.0058 |
MP | Li2Cr(Si2O5)3 | data_[Li16Cr8Si48O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.1793]
_cell_length_b [16.9311]
_cell_length_c [10.0498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2Cr(Si2O5)3]
_chemical_formula_sum '[Li16 Cr8 Si48 O120]'
_cell_volume [2412.6838]
_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 0.2414 0.0000 0.0000 1
Li Li1 8 0.2500 0.2368 0.2500 1
Cr Cr2 8 0.2500 0.0891 0.7500 1
Si Si3 16 0.1097 0.1849 0.9546 1
Si Si4 16 0.1099 0.1307 0.4899 1
Si Si5 16 0.1135 0.0698 0.1983 1
O O6 16 0.1194 0.2254 0.5148 1
O O7 16 0.1453 0.1298 0.0784 1
O O8 16 0.1461 0.1153 0.3354 1
O O9 16 0.1689 0.4885 0.3317 1
O O10 16 0.1762 0.1764 0.8247 1
O O11 16 0.1762 0.4195 0.0889 1
O O12 8 0.0000 0.0581 0.1986 1
O O13 8 0.0000 0.1032 0.5034 1
O O14 8 0.0000 0.1656 0.9184 1
] | 1.269 | 0.051 | 0.36 | 0.0552 |
MP | SbBrO | data_[Sb12Br12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4555]
_cell_length_b [11.6330]
_cell_length_c [9.7527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbBrO]
_chemical_formula_sum '[Sb12 Br12 O12]'
_cell_volume [936.9863]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1079 0.7480 0.6092 1
Sb Sb1 4 0.2923 0.5314 0.9347 1
Sb Sb2 4 0.4759 0.1736 0.7585 1
Br Br3 4 0.1034 0.1124 0.6471 1
Br Br4 4 0.1250 0.5987 0.4121 1
Br Br5 4 0.4025 0.1345 0.1240 1
O O6 4 0.2843 0.6616 0.7509 1
O O7 4 0.2946 0.6600 0.0700 1
O O8 4 0.4713 0.0722 0.5862 1
] | 2.54 | 0.0 | 0.5092 | 0.0 |
MP | C13F7 | data_[C156F84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.6216]
_cell_length_b [12.8420]
_cell_length_c [21.3415]
_cell_angle_alpha [88.3325]
_cell_angle_beta [82.8879]
_cell_angle_gamma [77.3174]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C13F7]
_chemical_formula_sum '[C156 F84]'
_cell_volume [2818.1667]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0020 0.5117 0.2862 1
C C1 2 0.0036 0.5392 0.2190 1
C C2 2 0.0112 0.2651 0.0625 1
C C3 2 0.0381 0.0911 0.8085 1
C C4 2 0.0395 0.3981 0.2920 1
C C5 2 0.0410 0.4409 0.1837 1
C C6 2 0.0412 0.6312 0.1952 1
C C7 2 0.0471 0.5756 0.3256 1
C C8 2 0.0516 0.1767 0.7556 1
C C9 2 0.0637 0.7199 0.2380 1
C C10 2 0.0639 0.3533 0.2294 1
C C11 2 0.0907 0.6715 0.3023 1
C C12 2 0.1154 0.4354 0.1250 1
C C13 2 0.1185 0.3527 0.3390 1
C C14 2 0.1253 0.5281 0.3737 1
C C15 2 0.1271 0.6231 0.1383 1
C C16 2 0.1521 0.2627 0.4955 1
C C17 2 0.1568 0.4183 0.3825 1
C C18 2 0.1572 0.2720 0.0473 1
C C19 2 0.1636 0.5265 0.1035 1
C C20 2 0.1648 0.2658 0.2146 1
C C21 2 0.1817 0.3168 0.9790 1
C C22 2 0.1894 0.2038 0.7500 1
C C23 2 0.1933 0.6826 0.3333 1
C C24 2 0.1955 0.7384 0.2045 1
C C25 2 0.1956 0.7492 0.6208 1
C C26 2 0.2109 0.3318 0.0991 1
C C27 2 0.2192 0.5942 0.3779 1
C C28 2 0.2208 0.6879 0.1434 1
C C29 2 0.2239 0.2620 0.3235 1
C C30 2 0.2239 0.8574 0.4122 1
C C31 2 0.2447 0.2192 0.2625 1
C C32 2 0.2474 0.2585 0.1544 1
C C33 2 0.2661 0.4071 0.5270 1
C C34 2 0.2696 0.3180 0.4779 1
C C35 2 0.2735 0.8585 0.3401 1
C C36 2 0.2858 0.3593 0.4068 1
C C37 2 0.2953 0.4919 0.0733 1
C C38 2 0.2963 0.7442 0.3083 1
C C39 2 0.2983 0.7497 0.2354 1
C C40 2 0.3039 0.8782 0.9558 1
C C41 2 0.3149 0.9020 0.6191 1
C C42 2 0.3259 0.6125 0.7522 1
C C43 2 0.3264 0.5864 0.8181 1
C C44 2 0.3302 0.2676 0.3578 1
C C45 2 0.3322 0.7785 0.6140 1
C C46 2 0.3327 0.3772 0.0753 1
C C47 2 0.3438 0.5461 0.3883 1
C C48 2 0.3473 0.6550 0.1130 1
C C49 2 0.3632 0.5117 0.7168 1
C C50 2 0.3635 0.4715 0.8237 1
C C51 2 0.3657 0.7037 0.7289 1
C C52 2 0.3701 0.6523 0.8584 1
C C53 2 0.3731 0.2114 0.1648 1
C C54 2 0.3743 0.1870 0.2321 1
C C55 2 0.3842 0.4304 0.3949 1
C C56 2 0.3849 0.5559 0.0776 1
C C57 2 0.3866 0.4257 0.7612 1
C C58 2 0.3940 0.9107 0.3290 1
C C59 2 0.4084 0.7468 0.8353 1
C C60 2 0.4130 0.7672 0.7705 1
C C61 2 0.4291 0.7102 0.2061 1
C C62 2 0.4293 0.7130 0.6600 1
C C63 2 0.4324 0.6714 0.3132 1
C C64 2 0.4416 0.4261 0.8697 1
C C65 2 0.4441 0.8765 0.9222 1
C C66 2 0.4458 0.5072 0.6607 1
C C67 2 0.4479 0.9853 0.8876 1
C C68 2 0.4512 0.6051 0.9062 1
C C69 2 0.4522 0.5851 0.3542 1
C C70 2 0.4542 0.6664 0.1451 1
C C71 2 0.4561 0.2360 0.3282 1
C C72 2 0.4584 0.3294 0.0855 1
C C73 2 0.4767 0.1975 0.2643 1
C C74 2 0.4849 0.4938 0.9119 1
C C75 2 0.4894 0.3362 0.7464 1
C C76 2 0.4904 0.6011 0.6345 1
C C77 2 0.4954 0.2235 0.1227 1
F F78 2 0.0150 0.8102 0.9737 1
F F79 2 0.0162 0.7629 0.8763 1
F F80 2 0.0261 0.1337 0.8670 1
F F81 2 0.0370 0.3351 0.5004 1
F F82 2 0.0496 0.1258 0.6993 1
F F83 2 0.0673 0.9502 0.1959 1
F F84 2 0.0706 0.6405 0.9482 1
F F85 2 0.0999 0.8440 0.4212 1
F F86 2 0.1199 0.7916 0.6739 1
F F87 2 0.1218 0.2734 0.9373 1
F F88 2 0.1317 0.7848 0.5707 1
F F89 2 0.1382 0.4244 0.9770 1
F F90 2 0.1431 0.0087 0.8029 1
F F91 2 0.1500 0.1896 0.4513 1
F F92 2 0.1614 0.2102 0.5512 1
F F93 2 0.1745 0.4957 0.5168 1
F F94 2 0.1766 0.9282 0.3122 1
F F95 2 0.1961 0.2844 0.7078 1
F F96 2 0.2085 0.6415 0.6229 1
F F97 2 0.2143 0.9062 0.9148 1
F F98 2 0.2170 0.2341 0.8063 1
F F99 2 0.2182 0.9560 0.5872 1
F F100 2 0.2246 0.1663 0.0448 1
F F101 2 0.2253 0.9492 0.4413 1
F F102 2 0.2397 0.3746 0.5872 1
F F103 2 0.2722 0.9478 0.0044 1
F F104 2 0.2834 0.1196 0.7288 1
F F105 2 0.2857 0.9321 0.6805 1
F F106 2 0.2955 0.7807 0.9805 1
F F107 2 0.3001 0.7760 0.4410 1
F F108 2 0.3105 0.2936 0.9586 1
F F109 2 0.3611 0.0146 0.3464 1
F F110 2 0.3737 0.0696 0.9208 1
F F111 2 0.3783 0.2390 0.4869 1
F F112 2 0.3833 0.4345 0.5224 1
F F113 2 0.3851 0.7519 0.5524 1
F F114 2 0.4038 0.9866 0.8304 1
F F115 2 0.4254 0.9321 0.5950 1
F F116 2 0.4288 0.9995 0.1215 1
F F117 2 0.4410 0.9081 0.2668 1
F F118 2 0.4800 0.1283 0.0289 1
F F119 2 0.4903 0.8602 0.3625 1
] | 1.13 | 0.268 | 0.3376 | 0.1928 |
MP | Tm2GeO5 | data_[Tm8Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2369]
_cell_length_b [3.6602]
_cell_length_c [11.0330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tm2GeO5]
_chemical_formula_sum '[Tm8 Ge4 O20]'
_cell_volume [413.4005]
_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
[
Tm Tm0 4 0.1092 0.2500 0.2238 1
Tm Tm1 4 0.1351 0.2500 0.5599 1
Ge Ge2 4 0.1767 0.2500 0.8829 1
O O3 4 0.0094 0.7500 0.6040 1
O O4 4 0.0100 0.2500 0.8425 1
O O5 4 0.2215 0.2500 0.0432 1
O O6 4 0.2389 0.7500 0.8864 1
O O7 4 0.2403 0.7500 0.2334 1
] | 3.617 | 0.0 | 0.5932 | 0.0 |
MP | CrXeF10 | data_[Cr16Xe16F160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.6696]
_cell_length_b [18.9985]
_cell_length_c [19.0526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CrXeF10]
_chemical_formula_sum '[Cr16 Xe16 F160]'
_cell_volume [3138.1577]
_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
[
Cr Cr0 8 0.0502 0.1672 0.1651 1
Cr Cr1 8 0.1780 0.0699 0.3283 1
Xe Xe2 8 0.2319 0.2260 0.8996 1
Xe Xe3 8 0.2494 0.5326 0.6233 1
F F4 8 0.0055 0.2430 0.8930 1
F F5 8 0.0327 0.5485 0.1655 1
F F6 8 0.0441 0.6902 0.4208 1
F F7 8 0.0762 0.5789 0.6735 1
F F8 8 0.0764 0.6711 0.9150 1
F F9 8 0.0920 0.5098 0.5514 1
F F10 8 0.0928 0.7283 0.2977 1
F F11 8 0.0979 0.0169 0.5476 1
F F12 8 0.1015 0.5941 0.3201 1
F F13 8 0.1081 0.0908 0.6804 1
F F14 8 0.1310 0.1446 0.2589 1
F F15 8 0.1502 0.1386 0.9425 1
F F16 8 0.1597 0.1423 0.3922 1
F F17 8 0.1706 0.0975 0.1250 1
F F18 8 0.1925 0.2323 0.1560 1
F F19 8 0.2013 0.1694 0.8125 1
F F20 8 0.2046 0.0130 0.2521 1
F F21 8 0.2261 0.2454 0.4996 1
F F22 8 0.2272 0.0060 0.3912 1
F F23 8 0.2385 0.6227 0.5721 1
] | 1.518 | 0.033 | 0.3961 | 0.0392 |
MP | MnCrCoO4 | data_[Mn4Cr4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.1342]
_cell_length_b [6.1393]
_cell_length_c [8.4959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MnCrCoO4]
_chemical_formula_sum '[Mn4 Cr4 Co4 O16]'
_cell_volume [319.9520]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.2500 0.8751 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
Co Co2 4 0.2500 0.2500 0.2500 1
O O3 8 0.0000 0.0274 0.2624 1
O O4 8 0.2212 0.2500 0.4834 1
] | 0.172 | 0.089 | 0.0968 | 0.0849 |
MP | In3Pb3N5 | data_[In6Pb6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3134]
_cell_length_b [6.9652]
_cell_length_c [9.9638]
_cell_angle_alpha [76.2733]
_cell_angle_beta [86.8577]
_cell_angle_gamma [86.4058]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [In3Pb3N5]
_chemical_formula_sum '[In6 Pb6 N10]'
_cell_volume [424.4330]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.1368 0.6919 0.9443 1
In In1 2 0.1533 0.9150 0.2515 1
In In2 2 0.2836 0.0386 0.5861 1
Pb Pb3 2 0.2166 0.5792 0.5706 1
Pb Pb4 2 0.2706 0.3564 0.2612 1
Pb Pb5 2 0.3558 0.1889 0.8920 1
N N6 2 0.0416 0.2835 0.5963 1
N N7 2 0.0790 0.8116 0.7241 1
N N8 2 0.2134 0.3781 0.0316 1
N N9 2 0.2792 0.8856 0.0508 1
N N10 2 0.3810 0.0264 0.3681 1
] | 1.08 | 0.299 | 0.329 | 0.2083 |
MP | AgAsO2 | data_[Ag4As4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.5018]
_cell_length_b [4.5979]
_cell_length_c [6.9150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [AgAsO2]
_chemical_formula_sum '[Ag4 As4 O8]'
_cell_volume [281.6120]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.1167 0.4808 0.8282 1
As As1 4 0.1654 0.4243 0.3322 1
O O2 4 0.2128 0.0411 0.4031 1
O O3 4 0.2260 0.9771 0.8197 1
] | 2.378 | 0.049 | 0.4941 | 0.0535 |
MP | Co3(OF2)2 | data_[Co6O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.3809]
_cell_length_b [4.6181]
_cell_length_c [4.5338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Co3(OF2)2]
_chemical_formula_sum '[Co6 O4 F8]'
_cell_volume [196.4123]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1733 0.7164 0.9952 1
Co Co1 2 0.0000 0.2546 0.5281 1
O O2 4 0.1694 0.4435 0.6963 1
F F3 4 0.1622 0.0328 0.2928 1
F F4 2 0.0000 0.5286 0.1956 1
F F5 2 0.0000 0.9157 0.8076 1
] | 0.162 | 0.098 | 0.0926 | 0.0914 |
MP | BaZr(BO3)2 | data_[Ba6Zr6B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.2232]
_cell_length_b [5.2232]
_cell_length_c [34.6907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [BaZr(BO3)2]
_chemical_formula_sum '[Ba6 Zr6 B12 O36]'
_cell_volume [819.6436]
_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
[
Ba Ba0 6 0.0000 0.0000 0.2500 1
Zr Zr1 6 0.0000 0.0000 0.0000 1
B B2 12 0.0000 0.0000 0.1311 1
O O3 36 0.0352 0.4602 0.7969 1
] | 4.117 | 0.0 | 0.6248 | 0.0 |
MP | N2 | data_[N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [5.8725]
_cell_length_b [5.8725]
_cell_length_c [5.8725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [N2]
_chemical_formula_sum '[N8]'
_cell_volume [202.5166]
_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
[
N N0 4 0.0455 0.4545 0.5455 1
N N1 4 0.0640 0.0640 0.0640 1
] | 7.341 | 0.0 | 0.7704 | 0.0 |
MP | LiSbP2O7 | data_[Li4Sb4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1327]
_cell_length_b [8.5510]
_cell_length_c [13.3580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiSbP2O7]
_chemical_formula_sum '[Li4 Sb4 P8 O28]'
_cell_volume [543.4532]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2546 0.1506 0.6033 1
Sb Sb1 4 0.0296 0.7044 0.2141 1
P P2 4 0.3426 0.7100 0.0192 1
P P3 4 0.4352 0.5368 0.6622 1
O O4 4 0.1354 0.6862 0.9048 1
O O5 4 0.1963 0.5781 0.7043 1
O O6 4 0.2470 0.6249 0.1027 1
O O7 4 0.2957 0.1239 0.7702 1
O O8 4 0.3251 0.6019 0.5411 1
O O9 4 0.3468 0.1759 0.4608 1
O O10 4 0.4759 0.1382 0.1602 1
] | 4.085 | 0.035 | 0.6229 | 0.0411 |
MP | Sm2HfS5 | data_[Sm8Hf4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6649]
_cell_length_b [7.8801]
_cell_length_c [7.3439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm2HfS5]
_chemical_formula_sum '[Sm8 Hf4 S20]'
_cell_volume [675.0634]
_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 0.1776 0.0020 0.9741 1
Hf Hf1 4 0.0063 0.7500 0.4251 1
S S2 8 0.0901 0.0354 0.3401 1
S S3 4 0.0044 0.7500 0.0568 1
S S4 4 0.1804 0.7500 0.6640 1
S S5 4 0.2055 0.2500 0.6857 1
] | 1.108 | 0.0 | 0.3338 | 0.0 |
MP | Li5(CoO3)2 | data_[Li5Co2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4395]
_cell_length_b [5.4691]
_cell_length_c [5.5664]
_cell_angle_alpha [61.6916]
_cell_angle_beta [89.9422]
_cell_angle_gamma [89.0922]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5(CoO3)2]
_chemical_formula_sum '[Li5 Co2 O6]'
_cell_volume [145.7707]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1144 0.4910 0.8076 1
Li Li1 1 0.1316 0.9866 0.1990 1
Li Li2 1 0.5613 0.2668 0.0388 1
Li Li3 1 0.8511 0.9988 0.7948 1
Li Li4 1 0.9005 0.5028 0.1893 1
Co Co5 1 0.3479 0.3290 0.4913 1
Co Co6 1 0.6607 0.6897 0.4966 1
O O7 1 0.2028 0.1175 0.8028 1
O O8 1 0.2317 0.3349 0.1888 1
O O9 1 0.3047 0.6759 0.4803 1
O O10 1 0.6876 0.3194 0.5008 1
O O11 1 0.7807 0.6194 0.8238 1
O O12 1 0.7807 0.9330 0.1775 1
] | 0.974 | 0.111 | 0.3101 | 0.1005 |
MP | La3MgAlS7 | data_[La6Mg2Al2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3270]
_cell_length_b [10.3270]
_cell_length_c [6.0080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3MgAlS7]
_chemical_formula_sum '[La6 Mg2 Al2 S14]'
_cell_volume [554.9005]
_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 6 0.1289 0.3732 0.7400 1
Mg Mg1 2 0.0000 0.0000 0.4991 1
Al Al2 2 0.3333 0.6667 0.1579 1
S S3 6 0.0799 0.2338 0.2504 1
S S4 6 0.1054 0.5902 0.0087 1
S S5 2 0.3333 0.6667 0.5280 1
] | 2.295 | 0.0 | 0.486 | 0.0 |
MP | Cs2TeCl6 | data_[Cs8Te4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8560]
_cell_length_b [10.8560]
_cell_length_c [10.8560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TeCl6]
_chemical_formula_sum '[Cs8 Te4 Cl24]'
_cell_volume [1279.4249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Te Te1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2367 1
] | 2.782 | 0.0 | 0.5304 | 0.0 |
MP | LiVOF3 | data_[Li4V4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.1366]
_cell_length_b [5.1762]
_cell_length_c [8.1653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiVOF3]
_chemical_formula_sum '[Li4 V4 O4 F12]'
_cell_volume [301.6298]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1737 0.4529 0.8622 1
V V1 4 0.0059 0.0431 0.5425 1
O O2 4 0.0418 0.1542 0.7294 1
F F3 4 0.0652 0.3167 0.3928 1
F F4 4 0.0996 0.2887 0.0604 1
F F5 4 0.2438 0.8492 0.4934 1
] | 2.449 | 0.081 | 0.5008 | 0.079 |
MP | La2Ce2O7 | data_[La8Ce8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.4341]
_cell_length_b [6.0068]
_cell_length_c [14.6770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [La2Ce2O7]
_chemical_formula_sum '[La8 Ce8 O28]'
_cell_volume [735.4486]
_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 2 0.1407 0.8322 0.5609 1
La La1 2 0.2343 0.2718 0.9173 1
La La2 2 0.2838 0.7513 0.1239 1
La La3 2 0.3577 0.2511 0.4054 1
Ce Ce4 2 0.0294 0.2659 0.1153 1
Ce Ce5 2 0.0749 0.7707 0.3155 1
Ce Ce6 2 0.4157 0.2805 0.6783 1
Ce Ce7 2 0.4713 0.7681 0.8793 1
O O8 2 0.0021 0.9251 0.1700 1
O O9 2 0.0725 0.5557 0.0210 1
O O10 2 0.0879 0.0529 0.4188 1
O O11 2 0.1311 0.5552 0.4347 1
O O12 2 0.1389 0.4844 0.2237 1
O O13 2 0.1746 0.1468 0.6885 1
O O14 2 0.2242 0.8818 0.8924 1
O O15 2 0.2709 0.1453 0.0786 1
O O16 2 0.3238 0.9152 0.2985 1
O O17 2 0.3755 0.6019 0.6130 1
O O18 2 0.4058 0.0695 0.5486 1
O O19 2 0.4218 0.4243 0.8296 1
O O20 2 0.4427 0.5539 0.0222 1
O O21 2 0.4727 0.4947 0.2263 1
] | 1.85 | 0.091 | 0.4381 | 0.0864 |
MP | Na3In2(PO4)3 | data_[Na12In8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6256]
_cell_length_b [12.9792]
_cell_length_c [6.7058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3In2(PO4)3]
_chemical_formula_sum '[Na12 In8 P12 O48]'
_cell_volume [1001.0567]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0168 0.7500 1
Na Na1 4 0.0000 0.2752 0.2500 1
Na Na2 4 0.0000 0.5000 0.0000 1
In In3 8 0.2275 0.1564 0.1542 1
P P4 8 0.2395 0.1016 0.6334 1
P P5 4 0.0000 0.2745 0.7500 1
O O6 8 0.0508 0.2043 0.9557 1
O O7 8 0.0888 0.3488 0.7184 1
O O8 8 0.1356 0.4225 0.3276 1
O O9 8 0.1659 0.0017 0.6202 1
O O10 8 0.1720 0.1618 0.4158 1
O O11 8 0.2356 0.1707 0.8245 1
] | 3.226 | 0.0 | 0.5655 | 0.0 |
MP | Ba3Ti(FeO4)2 | data_[Ba12Ti4Fe8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [14.3138]
_cell_length_b [10.0404]
_cell_length_c [5.8089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Ba3Ti(FeO4)2]
_chemical_formula_sum '[Ba12 Ti4 Fe8 O32]'
_cell_volume [834.8374]
_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 0.0840 0.1655 0.4929 1
Ba Ba1 4 0.2500 0.0052 0.0146 1
Ti Ti2 4 0.0000 0.0000 0.0064 1
Fe Fe3 8 0.1490 0.3392 0.0235 1
O O4 8 0.0783 0.4117 0.7427 1
O O5 8 0.0788 0.4192 0.2620 1
O O6 8 0.0850 0.1622 0.9880 1
O O7 4 0.2500 0.2496 0.2078 1
O O8 4 0.2500 0.4737 0.9670 1
] | 1.642 | 0.026 | 0.4125 | 0.0325 |
MP | BaP2PbO7 | data_[Ba4P8Pb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2310]
_cell_length_b [5.6989]
_cell_length_c [13.6366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaP2PbO7]
_chemical_formula_sum '[Ba4 P8 Pb4 O28]'
_cell_volume [717.3650]
_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 0.1627 0.7500 0.7385 1
P P1 4 0.0396 0.7500 0.1803 1
P P2 4 0.2217 0.2500 0.5340 1
Pb Pb3 4 0.1366 0.7500 0.4133 1
O O4 8 0.0893 0.5281 0.2351 1
O O5 8 0.1476 0.0262 0.5732 1
O O6 4 0.1103 0.7500 0.0710 1
O O7 4 0.1244 0.2500 0.8361 1
O O8 4 0.2289 0.2500 0.4221 1
] | 4.362 | 0.0 | 0.6391 | 0.0 |
MP | Pm2MgS4 | data_[Pm16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.4373]
_cell_length_b [11.4373]
_cell_length_c [11.4373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Pm2MgS4]
_chemical_formula_sum '[Pm16 Mg8 S32]'
_cell_volume [1496.1397]
_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
[
Pm Pm0 16 0.1250 0.1250 0.1250 1
Mg Mg1 8 0.0000 0.0000 0.5000 1
S S2 32 0.1223 0.1223 0.8777 1
] | 1.52 | 0.037 | 0.3964 | 0.0429 |
MP | Cu3B4Pb2O11 | data_[Cu6B8Pb4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.8748]
_cell_length_b [4.7836]
_cell_length_c [15.6771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Cu3B4Pb2O11]
_chemical_formula_sum '[Cu6 B8 Pb4 O22]'
_cell_volume [486.8723]
_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 4 0.2112 0.4785 0.5585 1
Cu Cu1 2 0.5000 0.0000 0.0000 1
B B2 4 0.0359 0.0546 0.4033 1
B B3 4 0.3610 0.0114 0.1608 1
Pb Pb4 4 0.2916 0.4211 0.8080 1
O O5 4 0.0266 0.2904 0.4523 1
O O6 4 0.1458 0.0518 0.6588 1
O O7 4 0.2213 0.0674 0.9102 1
O O8 4 0.4009 0.3011 0.1508 1
O O9 4 0.4108 0.1749 0.5923 1
O O10 2 0.5000 0.1100 0.7500 1
] | 0.145 | 0.03 | 0.0853 | 0.0364 |
MP | Na2ZnSiO4 | data_[Na8Zn4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.0528]
_cell_length_b [5.3413]
_cell_length_c [7.1159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Na2ZnSiO4]
_chemical_formula_sum '[Na8 Zn4 Si4 O16]'
_cell_volume [420.0991]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0883 0.2510 0.4984 1
Na Na1 4 0.1583 0.7119 0.7452 1
Zn Zn2 4 0.1564 0.7032 0.2475 1
Si Si3 4 0.0948 0.2000 0.9961 1
O O4 4 0.0505 0.7311 0.4710 1
O O5 4 0.1084 0.8932 0.0234 1
O O6 4 0.1468 0.3378 0.1873 1
O O7 4 0.1704 0.2820 0.8042 1
] | 3.136 | 0.004 | 0.5588 | 0.0073 |
MP | Bi8AsAuCl9 | data_[Bi32As4Au4Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5204]
_cell_length_b [15.1371]
_cell_length_c [14.4963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi8AsAuCl9]
_chemical_formula_sum '[Bi32 As4 Au4 Cl36]'
_cell_volume [2304.1175]
_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
[
Bi Bi0 4 0.0420 0.1378 0.1933 1
Bi Bi1 4 0.0584 0.6399 0.6881 1
Bi Bi2 4 0.2214 0.0525 0.5258 1
Bi Bi3 4 0.3006 0.6489 0.9748 1
Bi Bi4 4 0.3281 0.0116 0.0510 1
Bi Bi5 4 0.3810 0.5701 0.1768 1
Bi Bi6 4 0.4150 0.1871 0.4321 1
Bi Bi7 4 0.4525 0.1386 0.6499 1
As As8 4 0.2182 0.0039 0.2192 1
Au Au9 4 0.3670 0.0067 0.3675 1
Cl Cl10 4 0.0051 0.6275 0.1281 1
Cl Cl11 4 0.0230 0.6365 0.8722 1
Cl Cl12 4 0.1331 0.0052 0.8248 1
Cl Cl13 4 0.1696 0.1582 0.0203 1
Cl Cl14 4 0.1715 0.6439 0.5162 1
Cl Cl15 4 0.2250 0.2494 0.7603 1
Cl Cl16 4 0.2555 0.7423 0.7514 1
Cl Cl17 4 0.4926 0.1041 0.8755 1
Cl Cl18 4 0.4950 0.1294 0.1247 1
] | 1.385 | 0.0 | 0.3774 | 0.0 |
MP | Tl3Hg2S3ClO12 | data_[Tl6Hg4S6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
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]
_cell_length_a [8.1157]
_cell_length_b [9.9896]
_cell_length_c [10.1824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Tl3Hg2S3ClO12]
_chemical_formula_sum '[Tl6 Hg4 S6 Cl2 O24]'
_cell_volume [772.9251]
_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
[
Tl Tl0 2 0.0913 0.2434 0.2712 1
Tl Tl1 2 0.3099 0.8767 0.1394 1
Tl Tl2 2 0.3223 0.0545 0.7077 1
Hg Hg3 2 0.2432 0.4217 0.9585 1
Hg Hg4 2 0.2680 0.6382 0.4992 1
S S5 2 0.0172 0.5866 0.1077 1
S S6 2 0.0892 0.3857 0.6106 1
S S7 2 0.4445 0.7026 0.8622 1
Cl Cl8 2 0.4797 0.7928 0.4845 1
O O9 2 0.0151 0.5401 0.9615 1
O O10 2 0.0230 0.2321 0.9054 1
O O11 2 0.0340 0.2477 0.5571 1
O O12 2 0.0471 0.9598 0.3569 1
O O13 2 0.1207 0.0076 0.8625 1
O O14 2 0.1284 0.4536 0.4882 1
O O15 2 0.1943 0.5610 0.2123 1
O O16 2 0.2592 0.3781 0.7336 1
O O17 2 0.2706 0.7109 0.7461 1
O O18 2 0.4203 0.1414 0.1842 1
O O19 2 0.4271 0.6328 0.9865 1
O O20 2 0.4941 0.8492 0.9063 1
] | 2.763 | 0.0 | 0.5288 | 0.0 |
MP | Li2Mn3O7 | data_[Li4Mn6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1115]
_cell_length_b [6.4804]
_cell_length_c [7.6383]
_cell_angle_alpha [103.7685]
_cell_angle_beta [111.6680]
_cell_angle_gamma [105.4130]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn3O7]
_chemical_formula_sum '[Li4 Mn6 O14]'
_cell_volume [251.2283]
_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 0.2116 0.8448 0.5307 1
Li Li1 2 0.2339 0.7315 0.0842 1
Mn Mn2 2 0.1417 0.1438 0.2212 1
Mn Mn3 2 0.2828 0.2773 0.9224 1
Mn Mn4 2 0.4192 0.4222 0.6408 1
O O5 2 0.0725 0.8595 0.2562 1
O O6 2 0.0866 0.2933 0.4310 1
O O7 2 0.2111 0.0057 0.9911 1
O O8 2 0.2164 0.4163 0.1449 1
O O9 2 0.3527 0.5562 0.8632 1
O O10 2 0.3893 0.1718 0.7279 1
O O11 2 0.4996 0.2937 0.4247 1
] | 1.416 | 0.013 | 0.3819 | 0.0188 |
MP | Co3SnC12BrO12 | data_[Co6Sn2C24Br2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.4992]
_cell_length_b [10.4992]
_cell_length_c [12.2861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Co3SnC12BrO12]
_chemical_formula_sum '[Co6 Sn2 C24 Br2 O24]'
_cell_volume [1172.8821]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 6 0.1131 0.4032 0.9424 1
Sn Sn1 2 0.3333 0.6667 0.9972 1
C C2 6 0.0076 0.5282 0.4716 1
C C3 6 0.0263 0.7727 0.4016 1
C C4 6 0.1680 0.8316 0.0551 1
C C5 6 0.2083 0.4398 0.8167 1
Br Br6 2 0.3333 0.6667 0.2067 1
O O7 6 0.0861 0.8068 0.1260 1
O O8 6 0.0956 0.4953 0.4893 1
O O9 6 0.1107 0.2265 0.3754 1
O O10 6 0.1883 0.7358 0.7329 1
] | 2.329 | 0.382 | 0.4893 | 0.2469 |
MP | Y2SiP4O15 | data_[Y4Si2P8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.0886]
_cell_length_b [16.5641]
_cell_length_c [5.5933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Y2SiP4O15]
_chemical_formula_sum '[Y4 Si2 P8 O30]'
_cell_volume [656.7403]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0940 0.2824 0.1352 1
Si Si1 2 0.0000 0.0000 0.5412 1
P P2 4 0.0891 0.1693 0.6925 1
P P3 4 0.1372 0.4258 0.6426 1
O O4 4 0.0736 0.0726 0.7165 1
O O5 4 0.0769 0.7935 0.8353 1
O O6 4 0.0902 0.1888 0.4276 1
O O7 4 0.1078 0.3869 0.8814 1
O O8 4 0.1145 0.3740 0.4251 1
O O9 4 0.1631 0.9688 0.3572 1
O O10 4 0.2354 0.6968 0.1659 1
O O11 2 0.0000 0.5000 0.6105 1
] | 5.796 | 0.0 | 0.7103 | 0.0 |
MP | Li2Fe3(PO4)3 | data_[Li8Fe12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.4610]
_cell_length_b [8.9699]
_cell_length_c [8.3690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2Fe3(PO4)3]
_chemical_formula_sum '[Li8 Fe12 P12 O48]'
_cell_volume [932.0685]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2015 0.0489 0.4031 1
Li Li1 2 0.0000 0.3565 0.5000 1
Li Li2 2 0.0000 0.6558 0.0000 1
Fe Fe3 4 0.0959 0.7516 0.4011 1
Fe Fe4 4 0.1054 0.2482 0.8956 1
Fe Fe5 4 0.2472 0.7487 0.2430 1
P P6 4 0.1443 0.3965 0.3009 1
P P7 4 0.1552 0.5966 0.8111 1
P P8 2 0.0000 0.0585 0.5000 1
P P9 2 0.0000 0.9569 0.0000 1
O O10 4 0.0355 0.3557 0.2820 1
O O11 4 0.0462 0.6435 0.7857 1
O O12 4 0.0547 0.0558 0.9243 1
O O13 4 0.0643 0.9677 0.4353 1
O O14 4 0.0861 0.1693 0.6491 1
O O15 4 0.0882 0.8494 0.1494 1
O O16 4 0.1484 0.3336 0.1356 1
O O17 4 0.1666 0.5687 0.3098 1
O O18 4 0.1671 0.4220 0.8140 1
O O19 4 0.1730 0.6446 0.6523 1
O O20 4 0.2328 0.3333 0.4960 1
O O21 4 0.2416 0.6635 0.0041 1
] | 1.483 | 0.066 | 0.3913 | 0.0675 |
MP | KTa2PO8 | data_[K9Ta18P9O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.3449]
_cell_length_b [13.3449]
_cell_length_c [10.5128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KTa2PO8]
_chemical_formula_sum '[K9 Ta18 P9 O72]'
_cell_volume [1621.3529]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 9 0.0296 0.6699 0.2713 1
Ta Ta1 9 0.0209 0.1691 0.8189 1
Ta Ta2 9 0.1691 0.0212 0.1823 1
P P3 9 0.0003 0.2238 0.4998 1
O O4 9 0.0000 0.4747 0.4994 1
O O5 9 0.0091 0.4422 0.8599 1
O O6 9 0.0120 0.8800 0.1956 1
O O7 9 0.0253 0.1717 0.6182 1
O O8 9 0.1096 0.3428 0.4738 1
O O9 9 0.1326 0.1208 0.8038 1
O O10 9 0.1535 0.0002 0.0000 1
O O11 9 0.1715 0.0246 0.3811 1
] | 3.069 | 0.0 | 0.5536 | 0.0 |
MP | Li3GaSiO5 | data_[Li12Ga4Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.4332]
_cell_length_b [15.7424]
_cell_length_c [4.9055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3GaSiO5]
_chemical_formula_sum '[Li12 Ga4 Si4 O20]'
_cell_volume [419.5780]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1652 0.4950 0.0031 1
Li Li1 4 0.1668 0.9074 0.9999 1
Li Li2 4 0.1763 0.3049 0.0004 1
Ga Ga3 4 0.1708 0.6993 0.9992 1
Si Si4 4 0.1660 0.0978 0.0049 1
O O5 4 0.1198 0.8985 0.6010 1
O O6 4 0.1576 0.2967 0.5960 1
O O7 4 0.1819 0.1053 0.6622 1
O O8 4 0.1838 0.5144 0.6034 1
O O9 4 0.1878 0.6870 0.6169 1
] | 3.843 | 0.0 | 0.6079 | 0.0 |
MP | Na4Li5(BO3)3 | data_[Na16Li20B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5718]
_cell_length_b [7.4193]
_cell_length_c [9.8737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na4Li5(BO3)3]
_chemical_formula_sum '[Na16 Li20 B12 O36]'
_cell_volume [878.9489]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1226 0.2439 0.5164 1
Na Na1 8 0.2218 0.4446 0.7870 1
Li Li2 8 0.0450 0.0323 0.1393 1
Li Li3 8 0.0933 0.3887 0.0121 1
Li Li4 4 0.0000 0.2770 0.7500 1
B B5 8 0.1674 0.0838 0.9031 1
B B6 4 0.0000 0.3959 0.2500 1
O O7 8 0.0272 0.4944 0.1451 1
O O8 8 0.0882 0.1201 0.9750 1
O O9 8 0.1459 0.1447 0.7633 1
O O10 8 0.2375 0.4862 0.5302 1
O O11 4 0.0000 0.2096 0.2500 1
] | 3.937 | 0.0 | 0.6139 | 0.0 |
MP | Rb2NaSbCl6 | data_[Rb8Na4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8480]
_cell_length_b [10.8480]
_cell_length_c [10.8480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaSbCl6]
_chemical_formula_sum '[Rb8 Na4 Sb4 Cl24]'
_cell_volume [1276.5928]
_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 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2451 1
] | 3.052 | 0.0 | 0.5523 | 0.0 |
MP | Sr3ZrTi2O9 | data_[Sr12Zr4Ti8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0156]
_cell_length_b [8.0869]
_cell_length_c [12.6710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3ZrTi2O9]
_chemical_formula_sum '[Sr12 Zr4 Ti8 O36]'
_cell_volume [779.3288]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1707 0.2499 0.8404 1
Sr Sr1 4 0.0000 0.2495 0.5000 1
Zr Zr2 4 0.1662 0.5000 0.3335 1
Ti Ti3 4 0.1649 0.0000 0.3283 1
Ti Ti4 2 0.0000 0.0000 0.0000 1
Ti Ti5 2 0.0000 0.5000 0.0000 1
O O6 8 0.1646 0.2419 0.3306 1
O O7 4 0.0000 0.2496 0.0000 1
O O8 4 0.0504 0.0000 0.1628 1
O O9 4 0.0645 0.0000 0.6454 1
O O10 4 0.1052 0.5000 0.6940 1
O O11 4 0.1122 0.5000 0.1593 1
O O12 4 0.2164 0.5000 0.5061 1
O O13 4 0.2409 0.5000 0.9809 1
] | 1.943 | 0.018 | 0.4488 | 0.0243 |
MP | Ge3Pb5O11 | data_[Ge9Pb15O33]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [10.4100]
_cell_length_b [10.4100]
_cell_length_c [10.8638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Ge3Pb5O11]
_chemical_formula_sum '[Ge9 Pb15 O33]'
_cell_volume [1019.5676]
_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
[
Ge Ge0 6 0.3914 0.0152 0.1521 1
Ge Ge1 3 0.0073 0.6178 0.5000 1
Pb Pb2 6 0.2660 0.2655 0.1837 1
Pb Pb3 3 0.0040 0.2601 0.5000 1
Pb Pb4 2 0.3333 0.6667 0.6757 1
Pb Pb5 2 0.6667 0.3333 0.3386 1
Pb Pb6 1 0.3333 0.6667 0.0000 1
Pb Pb7 1 0.6667 0.3333 0.0000 1
O O8 6 0.0845 0.7439 0.3746 1
O O9 6 0.1779 0.4871 0.1639 1
O O10 6 0.3185 0.0872 0.2615 1
O O11 6 0.5216 0.4104 0.1620 1
O O12 3 0.0887 0.5032 0.5000 1
O O13 3 0.3554 0.0689 0.0000 1
O O14 3 0.4811 0.2914 0.5000 1
] | 2.411 | 0.002 | 0.4972 | 0.0042 |
MP | Cd(C5N)12 | data_[Cd1C60N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0402]
_cell_length_b [10.3570]
_cell_length_c [10.6909]
_cell_angle_alpha [77.4552]
_cell_angle_beta [79.8653]
_cell_angle_gamma [79.3156]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cd(C5N)12]
_chemical_formula_sum '[Cd1 C60 N12]'
_cell_volume [1055.6352]
_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
[
Cd Cd0 1 0.5000 0.0000 0.0000 1
C C1 2 0.0320 0.6034 0.1588 1
C C2 2 0.0341 0.7234 0.1976 1
C C3 2 0.0481 0.1538 0.6370 1
C C4 2 0.0562 0.5996 0.7822 1
C C5 2 0.0659 0.1868 0.3989 1
C C6 2 0.0766 0.7843 0.5936 1
C C7 2 0.0891 0.2105 0.7345 1
C C8 2 0.0919 0.3701 0.2102 1
C C9 2 0.0932 0.4550 0.8141 1
C C10 2 0.0997 0.8157 0.3553 1
C C11 2 0.1296 0.1551 0.5162 1
C C12 2 0.1391 0.6754 0.6861 1
C C13 2 0.1464 0.4954 0.1737 1
C C14 2 0.1508 0.7398 0.2528 1
C C15 2 0.1520 0.2650 0.2989 1
C C16 2 0.1612 0.7852 0.4684 1
C C17 2 0.2097 0.2663 0.7084 1
C C18 2 0.2120 0.3912 0.7491 1
C C19 2 0.2546 0.2134 0.4888 1
C C20 2 0.2588 0.5114 0.2266 1
C C21 2 0.2610 0.6360 0.2669 1
C C22 2 0.2621 0.6092 0.6179 1
C C23 2 0.2684 0.2818 0.3543 1
C C24 2 0.2755 0.6774 0.4832 1
C C25 2 0.2942 0.2680 0.5829 1
C C26 2 0.2975 0.4700 0.6487 1
C C27 2 0.3209 0.4024 0.3189 1
C C28 2 0.3243 0.6040 0.3845 1
C C29 2 0.3480 0.3938 0.5461 1
C C30 2 0.3611 0.4598 0.4165 1
N N31 2 0.0439 0.0928 0.0963 1
N N32 2 0.3157 0.9532 0.9560 1
N N33 2 0.3838 0.6291 0.9103 1
N N34 2 0.4004 0.9058 0.6469 1
N N35 2 0.4014 0.2045 0.0059 1
N N36 2 0.4273 0.9470 0.2076 1
] | 0.032 | 1.085 | 0.0266 | 0.4759 |
MP | LiMnHSO5 | data_[Li4Mn4H4S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
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 [9.9779]
_cell_length_b [5.5919]
_cell_length_c [7.6776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMnHSO5]
_chemical_formula_sum '[Li4 Mn4 H4 S4 O20]'
_cell_volume [399.9902]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0857 0.0611 0.8118 1
Mn Mn1 4 0.4441 0.2340 0.8756 1
H H2 4 0.3307 0.0007 0.0971 1
S S3 4 0.2086 0.5612 0.0074 1
O O4 4 0.0958 0.0802 0.3636 1
O O5 4 0.1620 0.6868 0.5071 1
O O6 4 0.2370 0.0481 0.6951 1
O O7 4 0.3454 0.5544 0.9662 1
O O8 4 0.4270 0.0707 0.1279 1
] | 3.494 | 0.003 | 0.5848 | 0.0058 |
MP | NaSr3NbO6 | data_[Na6Sr18Nb6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.8917]
_cell_length_b [9.8917]
_cell_length_c [11.7231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [NaSr3NbO6]
_chemical_formula_sum '[Na6 Sr18 Nb6 O36]'
_cell_volume [993.3832]
_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
[
Na Na0 6 0.0000 0.0000 0.2500 1
Sr Sr1 18 0.0000 0.3508 0.7500 1
Nb Nb2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0273 0.8465 0.4003 1
] | 3.296 | 0.0 | 0.5707 | 0.0 |
MP | Nb6InCl15 | data_[Nb24In4Cl60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [18.1638]
_cell_length_b [13.6463]
_cell_length_c [9.4560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Nb6InCl15]
_chemical_formula_sum '[Nb24 In4 Cl60]'
_cell_volume [2343.8435]
_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 8 0.0291 0.3911 0.3527 1
Nb Nb1 8 0.1678 0.1094 0.1667 1
Nb Nb2 4 0.1059 0.5000 0.5799 1
Nb Nb3 2 0.2500 0.0000 0.3823 1
Nb Nb4 2 0.2500 0.0000 0.9493 1
In In5 4 0.2500 0.2549 0.6824 1
Cl Cl6 8 0.0647 0.2503 0.1659 1
Cl Cl7 8 0.0925 0.3739 0.7677 1
Cl Cl8 8 0.1521 0.1247 0.9065 1
Cl Cl9 8 0.1543 0.1244 0.4264 1
Cl Cl10 8 0.1595 0.3761 0.4214 1
Cl Cl11 4 0.0000 0.2475 0.5000 1
Cl Cl12 4 0.0591 0.0000 0.1694 1
Cl Cl13 4 0.0691 0.5000 0.1580 1
Cl Cl14 4 0.2500 0.2534 0.1554 1
Cl Cl15 2 0.2500 0.0000 0.6671 1
Cl Cl16 2 0.2500 0.5000 0.6866 1
] | 0.877 | 0.0 | 0.2916 | 0.0 |
MP | GaBN2 | data_[Ga1B1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [2.8372]
_cell_length_b [2.8372]
_cell_length_c [4.2494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [GaBN2]
_chemical_formula_sum '[Ga1 B1 N2]'
_cell_volume [34.2063]
_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
[
Ga Ga0 1 0.5000 0.5000 0.5000 1
B B1 1 0.0000 0.0000 0.0000 1
N N2 2 0.0000 0.5000 0.1984 1
] | 3.15 | 0.384 | 0.5598 | 0.2478 |
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