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 | Li2Ti3CoO8 | data_[Li8Ti12Co4O32]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.9452]
_cell_length_b [10.2976]
_cell_length_c [9.7695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li2Ti3CoO8]
_chemical_formula_sum '[Li8 Ti12 Co4 O32]'
_cell_volume [598.1015]
_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 2 0.0000 0.1646 0.3903 1
Li Li1 2 0.0000 0.4978 0.4989 1
Li Li2 2 0.5000 0.0021 0.9987 1
Li Li3 2 0.5000 0.3351 0.8896 1
Ti Ti4 4 0.2472 0.0827 0.7158 1
Ti Ti5 4 0.2532 0.4183 0.2152 1
Ti Ti6 2 0.0000 0.3289 0.7157 1
Ti Ti7 2 0.5000 0.1708 0.2154 1
Co Co8 2 0.0000 0.1643 0.9970 1
Co Co9 2 0.5000 0.3331 0.4906 1
O O10 4 0.2241 0.2393 0.8282 1
O O11 4 0.2374 0.4233 0.6075 1
O O12 4 0.2632 0.0772 0.1065 1
O O13 4 0.2761 0.2608 0.3283 1
O O14 2 0.0000 0.0153 0.8279 1
O O15 2 0.0000 0.1647 0.6048 1
O O16 2 0.0000 0.3398 0.1066 1
O O17 2 0.0000 0.4984 0.8150 1
O O18 2 0.5000 0.0024 0.3150 1
O O19 2 0.5000 0.1602 0.6070 1
O O20 2 0.5000 0.3355 0.1044 1
O O21 2 0.5000 0.4842 0.3288 1
] | 1.978 | 0.057 | 0.4527 | 0.0602 |
MP | CsHoS2 | data_[Cs3Ho3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0829]
_cell_length_b [4.0829]
_cell_length_c [24.1523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsHoS2]
_chemical_formula_sum '[Cs3 Ho3 S6]'
_cell_volume [348.6743]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.0000 0.0000 1
Ho Ho1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2273 1
] | 2.135 | 0.002 | 0.4697 | 0.0042 |
MP | Rb2TiFe2(MoO4)6 | data_[Rb2Ti1Fe2Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6017]
_cell_length_b [8.6126]
_cell_length_c [8.6315]
_cell_angle_alpha [99.2684]
_cell_angle_beta [99.2020]
_cell_angle_gamma [99.2780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2TiFe2(MoO4)6]
_chemical_formula_sum '[Rb2 Ti1 Fe2 Mo6 O24]'
_cell_volume [611.3937]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1851 0.1845 0.1873 1
Ti Ti1 1 0.5000 0.5000 0.0000 1
Fe Fe2 1 0.0000 0.5000 0.5000 1
Fe Fe3 1 0.5000 0.0000 0.5000 1
Mo Mo4 2 0.2130 0.6799 0.2291 1
Mo Mo5 2 0.2295 0.2129 0.6792 1
Mo Mo6 2 0.3204 0.7704 0.7877 1
O O7 2 0.0332 0.6922 0.1109 1
O O8 2 0.1102 0.0340 0.6920 1
O O9 2 0.1106 0.3339 0.5787 1
O O10 2 0.1203 0.6652 0.6920 1
O O11 2 0.1741 0.5555 0.3740 1
O O12 2 0.3066 0.8912 0.9653 1
O O13 2 0.3075 0.8801 0.3335 1
O O14 2 0.3383 0.3133 0.8814 1
O O15 2 0.3383 0.5778 0.1086 1
O O16 2 0.3744 0.1736 0.5542 1
O O17 2 0.4210 0.8885 0.6658 1
O O18 2 0.4476 0.6238 0.8317 1
] | 2.594 | 0.008 | 0.5141 | 0.0128 |
MP | K2SbF5 | data_[K8Sb4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.4009]
_cell_length_b [14.0628]
_cell_length_c [6.6347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2SbF5]
_chemical_formula_sum '[K8 Sb4 F20]'
_cell_volume [597.2127]
_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 0.0000 0.2482 0.7500 1
K K1 4 0.0000 0.4278 0.2500 1
Sb Sb2 4 0.0000 0.0932 0.2500 1
F F3 16 0.2337 0.1198 0.0313 1
F F4 4 0.0000 0.2345 0.2500 1
] | 4.678 | 0.001 | 0.6565 | 0.0024 |
MP | La2Ti3ZnO10 | data_[La4Ti6Zn2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.8416]
_cell_length_b [3.8416]
_cell_length_c [27.5192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [La2Ti3ZnO10]
_chemical_formula_sum '[La4 Ti6 Zn2 O20]'
_cell_volume [406.1243]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.4204 1
Ti Ti1 4 0.0000 0.0000 0.1556 1
Ti Ti2 2 0.0000 0.0000 0.0000 1
Zn Zn3 2 0.0000 0.5000 0.7500 1
O O4 4 0.0000 0.0000 0.0711 1
O O5 4 0.0000 0.0000 0.2211 1
O O6 4 0.0000 0.5000 0.1388 1
O O7 4 0.0000 0.5000 0.5001 1
O O8 4 0.0000 0.5000 0.6406 1
] | 1.733 | 0.049 | 0.424 | 0.0535 |
MP | Ba2LuRuO6 | data_[Ba8Lu4Ru4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3559]
_cell_length_b [8.3559]
_cell_length_c [8.3559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2LuRuO6]
_chemical_formula_sum '[Ba8 Lu4 Ru4 O24]'
_cell_volume [583.4074]
_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 0.2500 0.2500 0.2500 1
Lu Lu1 4 0.0000 0.0000 0.0000 1
Ru Ru2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2618 1
] | 0.056 | 0.0 | 0.0412 | 0.0 |
MP | Li4Mn5P6WO24 | data_[Li4Mn5P6W1O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7283]
_cell_length_b [8.7446]
_cell_length_c [8.7554]
_cell_angle_alpha [62.2519]
_cell_angle_beta [62.4371]
_cell_angle_gamma [62.7715]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn5P6WO24]
_chemical_formula_sum '[Li4 Mn5 P6 W1 O24]'
_cell_volume [498.7034]
_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 0.2981 0.8467 0.6483 1
Li Li1 1 0.6379 0.2995 0.8496 1
Li Li2 1 0.7463 0.1535 0.3542 1
Li Li3 1 0.8487 0.6408 0.3038 1
Mn Mn4 1 0.0211 0.0028 0.0015 1
Mn Mn5 1 0.1525 0.1540 0.1512 1
Mn Mn6 1 0.3469 0.3519 0.3493 1
Mn Mn7 1 0.4870 0.5052 0.5000 1
Mn Mn8 1 0.6555 0.6578 0.6607 1
P P9 1 0.0557 0.7431 0.4417 1
P P10 1 0.2471 0.5542 0.9460 1
P P11 1 0.4419 0.0542 0.7485 1
P P12 1 0.5630 0.9497 0.2504 1
P P13 1 0.7472 0.4381 0.0533 1
P P14 1 0.9325 0.2442 0.5476 1
W W15 1 0.8533 0.8466 0.8526 1
O O16 1 0.0004 0.8036 0.6088 1
O O17 1 0.0552 0.9090 0.2648 1
O O18 1 0.1025 0.2842 0.5022 1
O O19 1 0.1040 0.7581 0.9048 1
O O20 1 0.1670 0.4141 0.9869 1
O O21 1 0.2451 0.6007 0.4312 1
O O22 1 0.2557 0.0799 0.8988 1
O O23 1 0.3037 0.5279 0.0982 1
O O24 1 0.4036 0.5686 0.7559 1
O O25 1 0.4047 0.0096 0.1879 1
O O26 1 0.4571 0.2345 0.5889 1
O O27 1 0.4642 0.9074 0.6818 1
O O28 1 0.5666 0.0945 0.2999 1
O O29 1 0.5728 0.7592 0.4046 1
O O30 1 0.5996 0.9897 0.8235 1
O O31 1 0.6057 0.4310 0.2454 1
O O32 1 0.6768 0.4634 0.9096 1
O O33 1 0.7503 0.4044 0.5743 1
O O34 1 0.7581 0.9037 0.0964 1
O O35 1 0.8157 0.6014 0.9921 1
O O36 1 0.8980 0.2512 0.0758 1
O O37 1 0.9053 0.0943 0.7495 1
O O38 1 0.9118 0.6670 0.4733 1
O O39 1 0.9411 0.1775 0.4099 1
] | 2.505 | 0.082 | 0.506 | 0.0798 |
MP | K2LuCuCl6 | data_[K8Lu4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2493]
_cell_length_b [10.2493]
_cell_length_c [10.2493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LuCuCl6]
_chemical_formula_sum '[K8 Lu4 Cu4 Cl24]'
_cell_volume [1076.6751]
_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 8 0.2500 0.2500 0.2500 1
Lu Lu1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2513 1
] | 2.471 | 0.001 | 0.5029 | 0.0024 |
MP | Li4CrO4 | data_[Li16Cr4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.9387]
_cell_length_b [7.4510]
_cell_length_c [6.1696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li4CrO4]
_chemical_formula_sum '[Li16 Cr4 O16]'
_cell_volume [364.9440]
_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 0.1478 0.2734 0.2500 1
Li Li1 8 0.1610 0.0000 0.0000 1
Cr Cr2 4 0.0000 0.3392 0.7500 1
O O3 8 0.0000 0.2032 0.5050 1
O O4 8 0.1968 0.4625 0.7500 1
] | 1.779 | 0.013 | 0.4296 | 0.0188 |
MP | Li2Bi3P9O28 | data_[Li2Bi3P9O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1298]
_cell_length_b [9.8427]
_cell_length_c [9.8944]
_cell_angle_alpha [113.9073]
_cell_angle_beta [97.3067]
_cell_angle_gamma [107.3991]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Bi3P9O28]
_chemical_formula_sum '[Li2 Bi3 P9 O28]'
_cell_volume [580.6621]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3273 0.7768 0.0501 1
Bi Bi1 2 0.2483 0.2650 0.0376 1
Bi Bi2 1 0.0000 0.5000 0.5000 1
P P3 2 0.1891 0.0350 0.2633 1
P P4 2 0.2131 0.9350 0.7066 1
P P5 2 0.2746 0.4287 0.7705 1
P P6 2 0.3758 0.6368 0.3326 1
P P7 1 0.5000 0.0000 0.5000 1
O O8 2 0.0095 0.9717 0.6713 1
O O9 2 0.0781 0.4059 0.6708 1
O O10 2 0.1286 0.8748 0.1161 1
O O11 2 0.1462 0.7722 0.7034 1
O O12 2 0.2440 0.5196 0.1662 1
O O13 2 0.2469 0.3154 0.8403 1
O O14 2 0.2630 0.1824 0.2404 1
O O15 2 0.2990 0.9379 0.5701 1
O O16 2 0.3096 0.6100 0.4607 1
O O17 2 0.3503 0.0517 0.3974 1
O O18 2 0.3603 0.0721 0.8634 1
O O19 2 0.3994 0.6084 0.8929 1
O O20 2 0.4055 0.3782 0.6503 1
O O21 2 0.4107 0.8100 0.3474 1
] | 4.024 | 0.081 | 0.6192 | 0.079 |
MP | KSmF4 | data_[K4Sm4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2350]
_cell_length_b [3.7213]
_cell_length_c [15.7291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KSmF4]
_chemical_formula_sum '[K4 Sm4 F16]'
_cell_volume [364.9529]
_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 0.2223 0.7500 0.2979 1
Sm Sm1 4 0.2487 0.2500 0.0599 1
F F2 4 0.0048 0.7500 0.4428 1
F F3 4 0.0919 0.7500 0.6904 1
F F4 4 0.1057 0.7500 0.1326 1
F F5 4 0.1337 0.7500 0.9642 1
] | 7.212 | 0.0 | 0.7659 | 0.0 |
MP | Cs2CO3 | data_[Cs8C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2633]
_cell_length_b [10.6009]
_cell_length_c [8.0928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2CO3]
_chemical_formula_sum '[Cs8 C4 O12]'
_cell_volume [534.1507]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2447 0.5836 0.6810 1
Cs Cs1 4 0.2585 0.2184 0.5192 1
C C2 4 0.2432 0.5806 0.2579 1
O O3 4 0.0727 0.6483 0.2781 1
O O4 4 0.2552 0.0358 0.8126 1
O O5 4 0.4009 0.6290 0.1856 1
] | 3.331 | 0.0 | 0.5732 | 0.0 |
MP | YAg2Hg | data_[Y2Ag4Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.6300]
_cell_length_b [12.3006]
_cell_length_c [17.3937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YAg2Hg]
_chemical_formula_sum '[Y2 Ag4 Hg2]'
_cell_volume [2488.2777]
_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 2 0.0000 0.0000 0.0000 1
Ag Ag1 4 0.2473 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.5000 1
] | 0.3 | 1.633 | 0.1447 | 0.5933 |
MP | H9PtN2ClO2 | data_[H36Pt4N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0279]
_cell_length_b [4.3930]
_cell_length_c [19.3007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4078]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9PtN2ClO2]
_chemical_formula_sum '[H36 Pt4 N8 Cl4 O8]'
_cell_volume [629.2822]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0140 0.6614 0.2441 1
H H1 4 0.0983 0.2029 0.0722 1
H H2 4 0.1700 0.1431 0.1638 1
H H3 4 0.2179 0.7257 0.2566 1
H H4 4 0.2485 0.0605 0.6309 1
H H5 4 0.2906 0.1799 0.9061 1
H H6 4 0.2988 0.0993 0.3370 1
H H7 4 0.4177 0.0112 0.4246 1
H H8 4 0.4806 0.7327 0.2596 1
Pt Pt9 4 0.4167 0.5470 0.6158 1
N N10 4 0.2094 0.2150 0.1217 1
N N11 4 0.3739 0.1921 0.3883 1
Cl Cl12 4 0.2370 0.6950 0.4947 1
O O13 4 0.0976 0.6709 0.7441 1
O O14 4 0.4199 0.5701 0.2770 1
] | 2.674 | 0.056 | 0.5212 | 0.0594 |
MP | Li4NbV3Cr2(PO4)6 | data_[Li4Nb1V3Cr2P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
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 [P1]
_cell_length_a [8.6108]
_cell_length_b [8.6618]
_cell_length_c [8.8921]
_cell_angle_alpha [62.0870]
_cell_angle_beta [62.3066]
_cell_angle_gamma [62.7542]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4NbV3Cr2(PO4)6]
_chemical_formula_sum '[Li4 Nb1 V3 Cr2 P6 O24]'
_cell_volume [493.8529]
_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 0.2954 0.8492 0.6528 1
Li Li1 1 0.6444 0.2945 0.8452 1
Li Li2 1 0.7467 0.1475 0.3511 1
Li Li3 1 0.8569 0.6466 0.3005 1
Nb Nb4 1 0.8494 0.8451 0.8504 1
V V5 1 0.1438 0.1498 0.1462 1
V V6 1 0.3550 0.3534 0.3529 1
V V7 1 0.6491 0.6494 0.6506 1
Cr Cr8 1 0.0145 0.9994 0.9957 1
Cr Cr9 1 0.4915 0.5041 0.5010 1
P P10 1 0.0595 0.7431 0.4467 1
P P11 1 0.2467 0.5556 0.9569 1
P P12 1 0.4412 0.0564 0.7480 1
P P13 1 0.5576 0.9507 0.2518 1
P P14 1 0.7510 0.4324 0.0468 1
P P15 1 0.9327 0.2471 0.5404 1
O O16 1 0.0058 0.8054 0.6106 1
O O17 1 0.0657 0.9057 0.2709 1
O O18 1 0.0989 0.7627 0.9129 1
O O19 1 0.1017 0.2918 0.4969 1
O O20 1 0.1707 0.4127 0.9907 1
O O21 1 0.2499 0.5927 0.4409 1
O O22 1 0.2536 0.0817 0.8974 1
O O23 1 0.2950 0.5322 0.1110 1
O O24 1 0.4021 0.0094 0.1845 1
O O25 1 0.4044 0.5737 0.7701 1
O O26 1 0.4598 0.2370 0.5873 1
O O27 1 0.4698 0.9060 0.6846 1
O O28 1 0.5571 0.0941 0.3066 1
O O29 1 0.5614 0.7595 0.4109 1
O O30 1 0.6018 0.9975 0.8218 1
O O31 1 0.6062 0.4218 0.2352 1
O O32 1 0.6874 0.4624 0.8985 1
O O33 1 0.7442 0.4115 0.5661 1
O O34 1 0.7572 0.9031 0.1030 1
O O35 1 0.8195 0.5948 0.9961 1
O O36 1 0.9001 0.1009 0.7388 1
O O37 1 0.9019 0.2396 0.0723 1
O O38 1 0.9104 0.6716 0.4768 1
O O39 1 0.9399 0.1848 0.4022 1
] | 0.299 | 0.102 | 0.1444 | 0.0943 |
MP | KAu(SO4)2 | data_[K4Au4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3939]
_cell_length_b [7.5659]
_cell_length_c [9.6535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KAu(SO4)2]
_chemical_formula_sum '[K4 Au4 S8 O32]'
_cell_volume [732.7432]
_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 0.0000 0.0189 0.2500 1
Au Au1 4 0.0000 0.5000 0.0000 1
S S2 8 0.1970 0.4819 0.8591 1
O O3 8 0.1148 0.6079 0.7170 1
O O4 8 0.1476 0.3035 0.8193 1
O O5 8 0.1618 0.0113 0.5853 1
O O6 8 0.1715 0.4388 0.4914 1
] | 1.46 | 0.0 | 0.3881 | 0.0 |
MP | RbBa3Ga5(Se5Cl)2 | data_[Rb1Ba3Ga5Se10Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8154]
_cell_length_b [8.8475]
_cell_length_c [10.0939]
_cell_angle_alpha [64.2337]
_cell_angle_beta [64.1228]
_cell_angle_gamma [89.9866]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbBa3Ga5(Se5Cl)2]
_chemical_formula_sum '[Rb1 Ba3 Ga5 Se10 Cl2]'
_cell_volume [620.2091]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5164 0.6462 0.2271 1
Ba Ba1 1 0.2530 0.1225 0.2296 1
Ba Ba2 1 0.3533 0.7491 0.7705 1
Ba Ba3 1 0.8740 0.4798 0.7708 1
Ga Ga4 1 0.4758 0.2656 0.6658 1
Ga Ga5 1 0.7401 0.1447 0.3284 1
Ga Ga6 1 0.8576 0.0707 0.6696 1
Ga Ga7 1 0.9283 0.5282 0.3318 1
Ga Ga8 1 0.9967 0.9992 0.0005 1
Se Se9 1 0.0691 0.3456 0.4846 1
Se Se10 1 0.1376 0.8073 0.1452 1
Se Se11 1 0.1938 0.2830 0.8552 1
Se Se12 1 0.4474 0.1626 0.4867 1
Se Se13 1 0.5693 0.0692 0.8578 1
Se Se14 1 0.6552 0.5526 0.5235 1
Se Se15 1 0.7167 0.0564 0.1417 1
Se Se16 1 0.8322 0.9296 0.5167 1
Se Se17 1 0.9367 0.4269 0.1417 1
Se Se18 1 0.9599 0.8655 0.8485 1
Cl Cl19 1 0.2386 0.7524 0.5117 1
Cl Cl20 1 0.4983 0.4930 0.9927 1
] | 2.206 | 0.014 | 0.477 | 0.0199 |
MP | TeMoWSeS2 | data_[Te2Mo2W2Se2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3087]
_cell_length_b [3.3087]
_cell_length_c [37.6454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TeMoWSeS2]
_chemical_formula_sum '[Te2 Mo2 W2 Se2 S4]'
_cell_volume [356.9107]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.3333 0.6667 0.6064 1
Te Te1 1 0.3333 0.6667 0.7087 1
Mo Mo2 1 0.3333 0.6667 0.4696 1
Mo Mo3 1 0.6667 0.3333 0.2818 1
W W4 1 0.3333 0.6667 0.0939 1
W W5 1 0.6667 0.3333 0.6576 1
Se Se6 1 0.3333 0.6667 0.2372 1
Se Se7 1 0.3333 0.6667 0.3264 1
S S8 1 0.6667 0.3333 0.0532 1
S S9 1 0.6667 0.3333 0.1347 1
S S10 1 0.6667 0.3333 0.4291 1
S S11 1 0.6667 0.3333 0.5102 1
] | 0.186 | 0.184 | 0.1026 | 0.1468 |
MP | CsZr2(PO4)3 | data_[Cs6Zr12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.7654]
_cell_length_b [8.7654]
_cell_length_c [25.1588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CsZr2(PO4)3]
_chemical_formula_sum '[Cs6 Zr12 P18 O72]'
_cell_volume [1674.0192]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.0000 0.0000 0.0000 1
Zr Zr1 12 0.0000 0.0000 0.1522 1
P P2 18 0.0000 0.2833 0.2500 1
O O3 36 0.0264 0.2042 0.8983 1
O O4 36 0.0597 0.2154 0.2021 1
] | 4.306 | 0.0 | 0.6359 | 0.0 |
MP | Pb12Br7ClO8 | data_[Pb12Br7Cl1O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [10.1036]
_cell_length_b [5.9787]
_cell_length_c [12.4709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Pb12Br7ClO8]
_chemical_formula_sum '[Pb12 Br7 Cl1 O8]'
_cell_volume [753.2952]
_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
[
Pb Pb0 1 0.0768 0.5000 0.0789 1
Pb Pb1 1 0.1344 0.5000 0.7902 1
Pb Pb2 1 0.2140 0.0000 0.4347 1
Pb Pb3 1 0.2842 0.0000 0.9446 1
Pb Pb4 1 0.3658 0.5000 0.2881 1
Pb Pb5 1 0.4240 0.5000 0.5772 1
Pb Pb6 1 0.5759 0.0000 0.4220 1
Pb Pb7 1 0.6332 0.0000 0.7107 1
Pb Pb8 1 0.7153 0.5000 0.0601 1
Pb Pb9 1 0.7852 0.5000 0.5601 1
Pb Pb10 1 0.8709 0.0000 0.2108 1
Pb Pb11 1 0.9242 0.0000 0.9223 1
Br Br12 1 0.0786 0.5000 0.3680 1
Br Br13 1 0.3047 0.0000 0.6897 1
Br Br14 1 0.4212 0.5000 0.8699 1
Br Br15 1 0.5794 0.0000 0.1312 1
Br Br16 1 0.6951 0.5000 0.3110 1
Br Br17 1 0.8049 0.5000 0.8112 1
Br Br18 1 0.9213 0.0000 0.6304 1
Cl Cl19 1 0.1899 0.0000 0.1897 1
O O20 2 0.1110 0.2459 0.9232 1
O O21 2 0.3887 0.2457 0.4202 1
O O22 2 0.6104 0.2545 0.5780 1
O O23 2 0.8904 0.2542 0.0783 1
] | 2.71 | 0.0 | 0.5243 | 0.0 |
MP | InAgAu2 | data_[In2Ag2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.6301]
_cell_length_b [11.4859]
_cell_length_c [16.2457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [InAgAu2]
_chemical_formula_sum '[In2 Ag2 Au4]'
_cell_volume [1983.5405]
_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 0.0000 0.5000 0.5000 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Au Au2 4 0.2495 0.0000 0.0000 1
] | 0.928 | 1.062 | 0.3015 | 0.4701 |
MP | HCl | data_[H4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.9737]
_cell_length_b [5.3140]
_cell_length_c [5.3682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [HCl]
_chemical_formula_sum '[H4 Cl4]'
_cell_volume [198.9349]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0000 0.0658 0.6792 1
Cl Cl1 4 0.0000 0.2208 0.4908 1
] | 5.816 | 0.0 | 0.7112 | 0.0 |
MP | Cs3AsO4 | data_[Cs12As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7399]
_cell_length_b [9.1986]
_cell_length_c [6.7409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3AsO4]
_chemical_formula_sum '[Cs12 As4 O16]'
_cell_volume [789.9657]
_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 0.1449 0.5074 0.3102 1
Cs Cs1 4 0.0758 0.7500 0.8563 1
As As2 4 0.1137 0.2500 0.7260 1
O O3 8 0.1081 0.0948 0.8717 1
O O4 4 0.0090 0.2500 0.5596 1
O O5 4 0.2295 0.2500 0.5891 1
] | 3.357 | 0.0 | 0.5751 | 0.0 |
MP | Ba6Na2Mn2Ru2O17 | data_[Ba12Na4Mn4Ru4O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9206]
_cell_length_b [5.9206]
_cell_length_c [30.1122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba6Na2Mn2Ru2O17]
_chemical_formula_sum '[Ba12 Na4 Mn4 Ru4 O34]'
_cell_volume [914.1143]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.1797 1
Ba Ba1 4 0.3333 0.6667 0.5919 1
Ba Ba2 2 0.0000 0.0000 0.0000 1
Ba Ba3 2 0.0000 0.0000 0.2500 1
Na Na4 4 0.0000 0.0000 0.1243 1
Mn Mn5 4 0.3333 0.6667 0.0523 1
Ru Ru6 4 0.3333 0.6667 0.7037 1
O O7 12 0.1765 0.3530 0.0731 1
O O8 12 0.1768 0.3536 0.6699 1
O O9 6 0.0275 0.5137 0.7500 1
O O10 4 0.3333 0.6667 0.5039 1
] | 0.386 | 0.0 | 0.1724 | 0.0 |
MP | LiLa8Cu3O16 | data_[Li1La8Cu3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0937]
_cell_length_b [7.5922]
_cell_length_c [7.5921]
_cell_angle_alpha [90.1625]
_cell_angle_beta [105.3764]
_cell_angle_gamma [105.5723]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiLa8Cu3O16]
_chemical_formula_sum '[Li1 La8 Cu3 O16]'
_cell_volume [378.5675]
_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 0.0000 0.0000 0.5000 1
La La1 2 0.2764 0.8196 0.8185 1
La La2 2 0.2764 0.3142 0.3241 1
La La3 2 0.2765 0.8245 0.3197 1
La La4 2 0.2781 0.3191 0.8140 1
Cu Cu5 1 0.0000 0.0000 0.0000 1
Cu Cu6 1 0.0000 0.5000 0.0000 1
Cu Cu7 1 0.0000 0.5000 0.5000 1
O O8 2 0.0059 0.7466 0.5008 1
O O9 2 0.0059 0.5021 0.2539 1
O O10 2 0.0064 0.2491 0.0010 1
O O11 2 0.0065 0.0023 0.7566 1
O O12 2 0.3623 0.5996 0.0819 1
O O13 2 0.3629 0.0991 0.5818 1
O O14 2 0.3720 0.5833 0.6024 1
O O15 2 0.3721 0.0831 0.1031 1
] | 0.215 | 0.045 | 0.114 | 0.0501 |
MP | Pb(CO3)2 | data_[Pb4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pnma]
_cell_length_a [9.0567]
_cell_length_b [7.8668]
_cell_length_c [8.5175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pb(CO3)2]
_chemical_formula_sum '[Pb4 C8 O24]'
_cell_volume [606.8492]
_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 0.1022 0.2500 0.0130 1
C C1 8 0.1484 0.6504 0.2519 1
O O2 8 0.0680 0.5772 0.1493 1
O O3 8 0.2286 0.5755 0.3512 1
O O4 4 0.0279 0.2500 0.4363 1
O O5 4 0.0706 0.7500 0.6637 1
] | 0.893 | 0.57 | 0.2947 | 0.3221 |
MP | LiVO2 | data_[Li16V16O32]
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
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.4163]
_cell_length_b [8.4163]
_cell_length_c [8.4163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiVO2]
_chemical_formula_sum '[Li16 V16 O32]'
_cell_volume [596.1619]
_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
[
Li Li0 16 0.1250 0.1250 0.1250 1
V V1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1189 0.1189 0.3811 1
] | 1.537 | 0.012 | 0.3987 | 0.0176 |
MP | K2Mg2O3 | data_[K8Mg8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [6.4905]
_cell_length_b [6.4905]
_cell_length_c [10.3935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [K2Mg2O3]
_chemical_formula_sum '[K8 Mg8 O12]'
_cell_volume [437.8489]
_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 8 0.0671 0.2633 0.8621 1
Mg Mg1 8 0.0728 0.2223 0.3823 1
O O2 8 0.0286 0.7356 0.0647 1
O O3 4 0.1168 0.8832 0.7500 1
] | 3.252 | 0.028 | 0.5675 | 0.0345 |
MP | DyAsS | data_[Dy4As4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.0321]
_cell_length_b [3.8337]
_cell_length_c [3.8517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyAsS]
_chemical_formula_sum '[Dy4 As4 S4]'
_cell_volume [251.5007]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1457 0.2500 0.7712 1
As As1 4 0.0017 0.2500 0.2808 1
S S2 4 0.1869 0.7500 0.2697 1
] | 0.029 | 0.0 | 0.0246 | 0.0 |
MP | K2O | data_[K8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4878]
_cell_length_b [6.4878]
_cell_length_c [6.4878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2O]
_chemical_formula_sum '[K8 O4]'
_cell_volume [273.0757]
_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 8 0.2500 0.2500 0.2500 1
O O1 4 0.0000 0.0000 0.0000 1
] | 1.707 | 0.0 | 0.4208 | 0.0 |
MP | KCN | data_[K4C4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5453]
_cell_length_b [5.7336]
_cell_length_c [6.8291]
_cell_angle_alpha [78.5973]
_cell_angle_beta [80.4907]
_cell_angle_gamma [73.2852]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCN]
_chemical_formula_sum '[K4 C4 N4]'
_cell_volume [202.4901]
_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 1 0.2405 0.5217 0.7597 1
K K1 1 0.3104 0.1348 0.3000 1
K K2 1 0.6562 0.8689 0.7263 1
K K3 1 0.7245 0.4901 0.2503 1
C C4 1 0.0268 0.9161 0.0836 1
C C5 1 0.7796 0.2915 0.8296 1
C C6 1 0.8913 0.9103 0.2944 1
C C7 1 0.9922 0.0748 0.9051 1
N N8 1 0.0961 0.7229 0.3493 1
N N9 1 0.1335 0.0745 0.7141 1
N N10 1 0.2335 0.7137 0.1429 1
N N11 1 0.9155 0.2807 0.6447 1
] | 1.23 | 0.754 | 0.3538 | 0.384 |
MP | K2HgCl4 | data_[K8Hg4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6495]
_cell_length_b [9.1918]
_cell_length_c [8.1187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2HgCl4]
_chemical_formula_sum '[K8 Hg4 Cl16]'
_cell_volume [1018.5981]
_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 0.0000 0.0000 0.0000 1
K K1 4 0.0000 0.0000 0.5000 1
Hg Hg2 4 0.2334 0.2500 0.2750 1
Cl Cl3 8 0.1959 0.5008 0.2737 1
Cl Cl4 4 0.0457 0.2500 0.7490 1
Cl Cl5 4 0.0683 0.7500 0.7553 1
] | 2.297 | 0.051 | 0.4862 | 0.0552 |
MP | P2H24AuC8I | data_[P8H96Au4C32I4]
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
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.8881]
_cell_length_b [20.2816]
_cell_length_c [7.8563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [P2H24AuC8I]
_chemical_formula_sum '[P8 H96 Au4 C32 I4]'
_cell_volume [1894.2204]
_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
[
P P0 8 0.1589 0.3524 0.7500 1
H H1 16 0.0943 0.2486 0.6351 1
H H2 16 0.1079 0.4654 0.1367 1
H H3 16 0.1723 0.1619 0.0836 1
H H4 16 0.2064 0.3499 0.0498 1
H H5 16 0.2300 0.0809 0.0537 1
H H6 8 0.2061 0.4845 0.7500 1
H H7 8 0.2242 0.2405 0.7500 1
Au Au8 4 0.0000 0.4266 0.7500 1
C C9 16 0.2497 0.3667 0.5661 1
C C10 8 0.1203 0.4960 0.2500 1
C C11 8 0.1403 0.2635 0.7500 1
I I12 4 0.0000 0.2739 0.2500 1
] | 3.113 | 0.049 | 0.557 | 0.0535 |
MP | K2O | data_[K16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.4788]
_cell_length_b [12.8935]
_cell_length_c [6.6631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K2O]
_chemical_formula_sum '[K16 O8]'
_cell_volume [556.5959]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0003 0.0209 0.7394 1
K K1 8 0.1435 0.2057 0.1226 1
O O2 8 0.2318 0.6150 0.4690 1
] | 1.727 | 0.02 | 0.4232 | 0.0264 |
MP | K2NiC4(SO)4 | data_[K4Ni2C8S8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
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 [11.1195]
_cell_length_b [4.2379]
_cell_length_c [13.5095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2NiC4(SO)4]
_chemical_formula_sum '[K4 Ni2 C8 S8 O8]'
_cell_volume [561.6938]
_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 0.1278 0.2044 0.6600 1
Ni Ni1 2 0.5000 0.0000 0.0000 1
C C2 4 0.2156 0.6594 0.8982 1
C C3 4 0.2311 0.6863 0.5068 1
S S4 4 0.3452 0.7130 0.8640 1
S S5 4 0.3778 0.0153 0.0895 1
O O6 4 0.1107 0.5060 0.8390 1
O O7 4 0.1344 0.7144 0.5292 1
] | 1.767 | 0.195 | 0.4281 | 0.1532 |
MP | Ca3Sn2S7 | data_[Ca12Sn8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5219]
_cell_length_b [6.6135]
_cell_length_c [17.4868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca3Sn2S7]
_chemical_formula_sum '[Ca12 Sn8 S28]'
_cell_volume [1205.6779]
_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 0.0400 0.7248 0.3785 1
Ca Ca1 4 0.2522 0.7327 0.1710 1
Ca Ca2 4 0.4915 0.7157 0.8824 1
Sn Sn3 4 0.2086 0.2010 0.5014 1
Sn Sn4 4 0.2726 0.2016 0.7980 1
S S5 4 0.0126 0.7365 0.0475 1
S S6 4 0.0823 0.0162 0.7484 1
S S7 4 0.2341 0.1410 0.1287 1
S S8 4 0.2527 0.5594 0.8192 1
S S9 4 0.3226 0.0526 0.9304 1
S S10 4 0.3493 0.5823 0.0330 1
S S11 4 0.4506 0.0207 0.7570 1
] | 1.783 | 0.101 | 0.4301 | 0.0936 |
MP | PRu5C16(O5F)3 | data_[P4Ru20C64O60F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
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 [P2_1/c]
_cell_length_a [10.1918]
_cell_length_b [21.4953]
_cell_length_c [15.3522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PRu5C16(O5F)3]
_chemical_formula_sum '[P4 Ru20 C64 O60 F12]'
_cell_volume [2621.7041]
_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
[
P P0 4 0.1345 0.1099 0.7459 1
Ru Ru1 4 0.0146 0.7054 0.8201 1
Ru Ru2 4 0.0906 0.0293 0.8299 1
Ru Ru3 4 0.1455 0.5787 0.9057 1
Ru Ru4 4 0.1457 0.6276 0.7324 1
Ru Ru5 4 0.2109 0.1592 0.9111 1
C C6 4 0.0525 0.0413 0.2165 1
C C7 4 0.0895 0.6360 0.5897 1
C C8 4 0.0999 0.7226 0.2957 1
C C9 4 0.1123 0.5759 0.0148 1
C C10 4 0.1546 0.0214 0.9747 1
C C11 4 0.1546 0.2381 0.9369 1
C C12 4 0.1569 0.7161 0.9773 1
C C13 4 0.1619 0.2496 0.1989 1
C C14 4 0.2235 0.0045 0.4406 1
C C15 4 0.2706 0.5215 0.3634 1
C C16 4 0.2982 0.5606 0.7811 1
C C17 4 0.3091 0.0944 0.7344 1
C C18 4 0.3186 0.6886 0.7992 1
C C19 4 0.3289 0.1334 0.0631 1
C C20 4 0.3666 0.6148 0.9998 1
C C21 4 0.4182 0.1857 0.9501 1
O O22 4 0.0700 0.6388 0.5064 1
O O23 4 0.0953 0.5768 0.0825 1
O O24 4 0.1302 0.0859 0.2362 1
O O25 4 0.1313 0.2146 0.4612 1
O O26 4 0.1469 0.6772 0.2828 1
O O27 4 0.1902 0.0105 0.0611 1
O O28 4 0.2371 0.7259 0.0724 1
O O29 4 0.2709 0.2221 0.2123 1
O O30 4 0.2770 0.0545 0.4687 1
O O31 4 0.3809 0.5533 0.3881 1
O O32 4 0.3971 0.5219 0.8088 1
O O33 4 0.4080 0.1225 0.1572 1
O O34 4 0.4326 0.7221 0.8380 1
O O35 4 0.4570 0.7034 0.5281 1
O O36 4 0.4987 0.1350 0.4393 1
F F37 4 0.2733 0.0431 0.6705 1
F F38 4 0.3304 0.1429 0.6873 1
F F39 4 0.4615 0.0835 0.8364 1
] | 1.689 | 0.256 | 0.4185 | 0.1866 |
MP | AlGe2P(H3C)8 | data_[Al2Ge4P2H48C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4331]
_cell_length_b [9.9282]
_cell_length_c [10.0455]
_cell_angle_alpha [76.8183]
_cell_angle_beta [80.4969]
_cell_angle_gamma [63.9294]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlGe2P(H3C)8]
_chemical_formula_sum '[Al2 Ge4 P2 H48 C16]'
_cell_volume [820.5422]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0199 0.6343 0.0754 1
Ge Ge1 2 0.1638 0.6569 0.6762 1
Ge Ge2 2 0.2778 0.1914 0.2298 1
P P3 2 0.0300 0.3756 0.1556 1
H H4 2 0.0077 0.2224 0.5307 1
H H5 2 0.0745 0.9432 0.6720 1
H H6 2 0.0936 0.5761 0.4789 1
H H7 2 0.1399 0.2162 0.7301 1
H H8 2 0.1687 0.0921 0.8904 1
H H9 2 0.1899 0.9794 0.3519 1
H H10 2 0.1968 0.6942 0.4154 1
H H11 2 0.2205 0.8318 0.7917 1
H H12 2 0.2293 0.7451 0.0244 1
H H13 2 0.2389 0.2305 0.4818 1
H H14 2 0.2567 0.9592 0.1776 1
H H15 2 0.2592 0.6180 0.1827 1
H H16 2 0.2752 0.2072 0.8387 1
H H17 2 0.2780 0.8552 0.6127 1
H H18 2 0.3282 0.3465 0.3746 1
H H19 2 0.3287 0.5464 0.0270 1
H H20 2 0.3608 0.3763 0.6915 1
H H21 2 0.3965 0.9026 0.3018 1
H H22 2 0.4089 0.4626 0.8047 1
H H23 2 0.4233 0.1709 0.9905 1
H H24 2 0.4419 0.8899 0.8802 1
H H25 2 0.4432 0.1472 0.4248 1
H H26 2 0.4467 0.3083 0.0618 1
H H27 2 0.4567 0.5004 0.6250 1
C C28 2 0.1045 0.6782 0.4910 1
C C29 2 0.1597 0.2056 0.8377 1
C C30 2 0.1859 0.8415 0.6899 1
C C31 2 0.2302 0.6343 0.0766 1
C C32 2 0.2794 0.9870 0.2693 1
C C33 2 0.3258 0.2342 0.3955 1
C C34 2 0.3687 0.4798 0.7034 1
C C35 2 0.4432 0.1965 0.0844 1
] | 3.864 | 0.085 | 0.6093 | 0.082 |
MP | Li2Mg3Ti6O16 | data_[Li4Mg6Ti12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.4702]
_cell_length_b [8.4754]
_cell_length_c [8.4721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2Mg3Ti6O16]
_chemical_formula_sum '[Li4 Mg6 Ti12 O32]'
_cell_volume [608.1858]
_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 0.2532 0.0045 0.9977 1
Li Li1 2 0.3741 0.8756 0.3743 1
Mg Mg2 2 0.0024 0.2444 0.7470 1
Mg Mg3 2 0.2470 0.4984 0.4956 1
Mg Mg4 2 0.4946 0.2519 0.2461 1
Ti Ti5 2 0.1125 0.3734 0.1128 1
Ti Ti6 2 0.1234 0.1158 0.3600 1
Ti Ti7 2 0.1309 0.8668 0.6339 1
Ti Ti8 2 0.3654 0.6368 0.1178 1
Ti Ti9 2 0.3746 0.3804 0.8714 1
Ti Ti10 2 0.3806 0.1248 0.6235 1
O O11 2 0.1052 0.8880 0.8571 1
O O12 2 0.1085 0.6460 0.6109 1
O O13 2 0.1107 0.3613 0.3638 1
O O14 2 0.1203 0.8944 0.3881 1
O O15 2 0.1383 0.1453 0.1462 1
O O16 2 0.1405 0.1106 0.6129 1
O O17 2 0.1420 0.3615 0.8934 1
O O18 2 0.1473 0.6062 0.1417 1
O O19 2 0.3578 0.8877 0.6276 1
O O20 2 0.3603 0.1300 0.3953 1
O O21 2 0.3628 0.3886 0.1095 1
O O22 2 0.3705 0.3623 0.6430 1
O O23 2 0.3885 0.6046 0.8909 1
O O24 2 0.3898 0.1398 0.8578 1
O O25 2 0.3906 0.8551 0.1222 1
O O26 2 0.3951 0.6208 0.3622 1
] | 3.303 | 0.017 | 0.5712 | 0.0232 |
MP | K3BiPCO7 | data_[K6Bi2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
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/m]
_cell_length_a [6.0456]
_cell_length_b [7.2570]
_cell_length_c [10.3414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3BiPCO7]
_chemical_formula_sum '[K6 Bi2 P2 C2 O14]'
_cell_volume [452.2752]
_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 0.2226 0.5005 0.7317 1
K K1 2 0.2405 0.2500 0.0768 1
Bi Bi2 2 0.2775 0.7500 0.3564 1
P P3 2 0.3206 0.2500 0.4035 1
C C4 2 0.2734 0.7500 0.0568 1
O O5 4 0.2439 0.0782 0.3184 1
O O6 2 0.1048 0.7500 0.1317 1
O O7 2 0.2264 0.2500 0.5363 1
O O8 2 0.2324 0.7500 0.9323 1
O O9 2 0.4170 0.7500 0.5807 1
O O10 2 0.4752 0.7500 0.1106 1
] | 0.446 | 0.087 | 0.1901 | 0.0835 |
MP | Nd2MnCrO6 | data_[Nd4Mn2Cr2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5367]
_cell_length_b [5.7753]
_cell_length_c [9.4074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2MnCrO6]
_chemical_formula_sum '[Nd4 Mn2 Cr2 O12]'
_cell_volume [244.4904]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2647 0.0606 0.2502 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Cr Cr2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1500 0.0279 0.7440 1
O O4 4 0.2576 0.6950 0.5499 1
O O5 4 0.3481 0.2049 0.5470 1
] | 0.79 | 0.02 | 0.2739 | 0.0264 |
MP | Sr3LiAs2H | data_[Sr12Li4As8H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0999]
_cell_length_b [4.4963]
_cell_length_c [12.6312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr3LiAs2H]
_chemical_formula_sum '[Sr12 Li4 As8 H4]'
_cell_volume [687.1974]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0626 0.2500 0.3779 1
Sr Sr1 4 0.1314 0.7500 0.9392 1
Sr Sr2 4 0.2054 0.2500 0.7014 1
Li Li3 4 0.1352 0.2500 0.1412 1
As As4 4 0.0253 0.7500 0.1754 1
As As5 4 0.1869 0.7500 0.5134 1
H H6 4 0.2383 0.2500 0.2734 1
] | 1.456 | 0.0 | 0.3875 | 0.0 |
MP | CuH6BrN2 | data_[Cu4H24Br4N8]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6759]
_cell_length_b [12.8717]
_cell_length_c [5.8057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH6BrN2]
_chemical_formula_sum '[Cu4 H24 Br4 N8]'
_cell_volume [453.5046]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.0000 1
H H1 8 0.0997 0.1887 0.5875 1
H H2 8 0.2044 0.6156 0.7129 1
H H3 8 0.2266 0.3717 0.5083 1
Br Br4 4 0.0000 0.3634 0.7500 1
N N5 8 0.1843 0.1205 0.5999 1
] | 2.155 | 0.002 | 0.4718 | 0.0042 |
MP | Li2CeO3 | data_[Li8Ce4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.7326]
_cell_length_b [9.5394]
_cell_length_c [5.9495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2CeO3]
_chemical_formula_sum '[Li8 Ce4 O12]'
_cell_volume [297.5528]
_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 0.2668 0.7500 1
Li Li1 4 0.0000 0.4289 0.2500 1
Ce Ce2 4 0.0000 0.0900 0.2500 1
O O3 8 0.2368 0.0764 0.0235 1
O O4 4 0.2500 0.2500 0.5000 1
] | 2.176 | 0.049 | 0.4739 | 0.0535 |
MP | ZnH24Au2C12S8(NCl)4 | data_[Zn4H96Au8C48S32N16Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2957]
_cell_length_b [10.4530]
_cell_length_c [20.0117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6917]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH24Au2C12S8(NCl)4]
_chemical_formula_sum '[Zn4 H96 Au8 C48 S32 N16 Cl16]'
_cell_volume [3361.7340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.4684 0.2500 1
H H1 8 0.0171 0.7923 0.3195 1
H H2 8 0.0358 0.4047 0.9285 1
H H3 8 0.0453 0.1098 0.6451 1
H H4 8 0.0535 0.2808 0.6471 1
H H5 8 0.0721 0.3364 0.0173 1
H H6 8 0.1040 0.0174 0.2558 1
H H7 8 0.1410 0.1719 0.2447 1
H H8 8 0.1414 0.6439 0.4691 1
H H9 8 0.1816 0.0329 0.2164 1
H H10 8 0.1885 0.4095 0.1571 1
H H11 8 0.2053 0.1394 0.8193 1
H H12 8 0.2374 0.4169 0.0918 1
Au Au13 8 0.1733 0.1213 0.5434 1
C C14 8 0.0110 0.1997 0.6395 1
C C15 8 0.0775 0.3337 0.9643 1
C C16 8 0.0932 0.1030 0.9659 1
C C17 8 0.1589 0.0717 0.2568 1
C C18 8 0.2441 0.3410 0.6310 1
C C19 8 0.2470 0.4285 0.1488 1
S S20 8 0.0691 0.0510 0.4330 1
S S21 8 0.1674 0.3491 0.5458 1
S S22 8 0.1755 0.8940 0.5478 1
S S23 8 0.2247 0.3147 0.3451 1
N N24 8 0.0537 0.2069 0.9323 1
N N25 8 0.2239 0.0585 0.3281 1
Cl Cl26 8 0.0109 0.3544 0.1556 1
Cl Cl27 8 0.1204 0.4066 0.7887 1
] | 1.653 | 0.183 | 0.4139 | 0.1462 |
MP | Ba4Ga5AgSe12 | data_[Ba8Ga10Ag2Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [13.9489]
_cell_length_b [13.9489]
_cell_length_c [6.6283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [Ba4Ga5AgSe12]
_chemical_formula_sum '[Ba8 Ga10 Ag2 Se24]'
_cell_volume [1289.6774]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0257 0.2874 0.5394 1
Ba Ba1 4 0.2127 0.4743 0.0441 1
Ga Ga2 4 0.1381 0.7571 0.0510 1
Ga Ga3 4 0.2572 0.6380 0.5535 1
Ga Ga4 1 0.0000 0.0000 0.0000 1
Ga Ga5 1 0.5000 0.5000 0.5000 1
Ag Ag6 2 0.0000 0.5000 0.7906 1
Se Se7 4 0.0033 0.6478 0.0420 1
Se Se8 4 0.0835 0.8955 0.2401 1
Se Se9 4 0.1469 0.5041 0.5363 1
Se Se10 4 0.1931 0.7854 0.7072 1
Se Se11 4 0.2853 0.6928 0.2079 1
Se Se12 4 0.3962 0.5838 0.7403 1
] | 1.571 | 0.013 | 0.4032 | 0.0188 |
MP | Li3Co2(SiO4)2 | data_[Li6Co4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0346]
_cell_length_b [11.0283]
_cell_length_c [6.1175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3Co2(SiO4)2]
_chemical_formula_sum '[Li6 Co4 Si4 O16]'
_cell_volume [339.6657]
_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 0.0654 0.4148 0.7504 1
Li Li1 2 0.0820 0.4226 0.2490 1
Li Li2 2 0.4311 0.5856 0.7568 1
Co Co3 2 0.0780 0.1681 0.9929 1
Co Co4 2 0.4250 0.8288 0.5001 1
Si Si5 2 0.0772 0.1643 0.4968 1
Si Si6 2 0.4192 0.8310 0.9963 1
O O7 2 0.0002 0.0898 0.7170 1
O O8 2 0.0314 0.5917 0.7221 1
O O9 2 0.0443 0.8069 0.4988 1
O O10 2 0.0923 0.8332 0.0002 1
O O11 2 0.4042 0.1790 0.4789 1
O O12 2 0.4621 0.1932 0.0092 1
O O13 2 0.4741 0.4033 0.7775 1
O O14 2 0.4761 0.3995 0.2309 1
] | 0.125 | 0.067 | 0.0763 | 0.0682 |
MP | LiCoSnO4 | data_[Li8Co8Sn8O32]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7969]
_cell_length_b [5.9300]
_cell_length_c [10.7988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCoSnO4]
_chemical_formula_sum '[Li8 Co8 Sn8 O32]'
_cell_volume [652.5501]
_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 0.1881 0.2505 0.3114 1
Co Co1 4 0.0000 0.0000 0.0000 1
Co Co2 4 0.0000 0.5000 0.0000 1
Sn Sn3 4 0.0000 0.2457 0.7500 1
Sn Sn4 4 0.2500 0.2500 0.0000 1
O O5 8 0.1002 0.2437 0.6114 1
O O6 8 0.1121 0.2400 0.1004 1
O O7 8 0.1184 0.5146 0.3798 1
O O8 8 0.1247 0.0165 0.8768 1
] | 0.091 | 0.062 | 0.0599 | 0.0643 |
MP | KHo(MoO4)2 | data_[K4Ho4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1343]
_cell_length_b [18.4461]
_cell_length_c [8.0926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [KHo(MoO4)2]
_chemical_formula_sum '[K4 Ho4 Mo8 O32]'
_cell_volume [766.4323]
_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 0.0000 0.2301 0.7500 1
Ho Ho1 4 0.0000 0.0059 0.2500 1
Mo Mo2 8 0.0226 0.3992 0.0162 1
O O3 8 0.1022 0.3107 0.4744 1
O O4 8 0.2314 0.4013 0.8378 1
O O5 8 0.2465 0.4076 0.1900 1
O O6 8 0.2479 0.0348 0.0046 1
] | 3.579 | 0.0 | 0.5906 | 0.0 |
MP | Li5MnO4 | data_[Li10Mn2O8]
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 [Pmmn]
_cell_length_a [6.6125]
_cell_length_b [6.7513]
_cell_length_c [4.5346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Li5MnO4]
_chemical_formula_sum '[Li10 Mn2 O8]'
_cell_volume [202.4348]
_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 8 0.2410 0.1981 0.2516 1
Li Li1 2 0.0000 0.5000 0.1957 1
Mn Mn2 2 0.0000 0.0000 0.7671 1
O O3 4 0.0000 0.2486 0.9702 1
O O4 4 0.2460 0.5000 0.4254 1
] | 1.239 | 0.065 | 0.3553 | 0.0667 |
MP | InBi2S4Br | data_[In2Bi4S8Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7715]
_cell_length_b [3.9480]
_cell_length_c [9.0318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InBi2S4Br]
_chemical_formula_sum '[In2 Bi4 S8 Br2]'
_cell_volume [409.0409]
_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 0.0000 0.0000 0.0000 1
Bi Bi1 4 0.2091 0.0000 0.7425 1
S S2 4 0.1222 0.5000 0.9436 1
S S3 4 0.1640 0.0000 0.3042 1
Br Br4 2 0.0000 0.5000 0.5000 1
] | 1.627 | 0.003 | 0.4106 | 0.0058 |
MP | Dy12C6I17 | data_[Dy48C24I68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.7163]
_cell_length_b [12.2611]
_cell_length_c [18.7140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8746]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Dy12C6I17]
_chemical_formula_sum '[Dy48 C24 I68]'
_cell_volume [4523.4412]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.0022 0.2992 0.4768 1
Dy Dy1 8 0.0396 0.4920 0.8747 1
Dy Dy2 8 0.0472 0.0315 0.3476 1
Dy Dy3 8 0.0712 0.2666 0.2123 1
Dy Dy4 8 0.1399 0.4976 0.5500 1
Dy Dy5 8 0.1547 0.2642 0.3823 1
C C6 8 0.0340 0.4987 0.5121 1
C C7 8 0.0409 0.3278 0.3497 1
C C8 8 0.0415 0.2117 0.3463 1
I I9 8 0.0467 0.2392 0.8639 1
I I10 8 0.1006 0.4727 0.7076 1
I I11 8 0.1018 0.0070 0.1977 1
I I12 8 0.1460 0.2537 0.0615 1
I I13 8 0.1479 0.2461 0.5470 1
I I14 8 0.1958 0.0189 0.3985 1
I I15 8 0.1982 0.4917 0.9003 1
I I16 8 0.2304 0.2667 0.2486 1
I I17 4 0.0000 0.0000 0.0000 1
] | 0.033 | 0.009 | 0.0272 | 0.014 |
MP | Sr2CaTi3O9 | data_[Sr8Ca4Ti12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5406]
_cell_length_b [23.5359]
_cell_length_c [5.5459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0746]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sr2CaTi3O9]
_chemical_formula_sum '[Sr8 Ca4 Ti12 O36]'
_cell_volume [723.1979]
_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 2 0.0099 0.3342 0.0033 1
Sr Sr1 2 0.5085 0.3332 0.4984 1
Sr Sr2 2 0.9919 0.1669 0.9987 1
Sr Sr3 1 0.0092 0.0000 0.0036 1
Sr Sr4 1 0.5067 0.0000 0.4998 1
Ca Ca5 2 0.4872 0.1667 0.4985 1
Ca Ca6 1 0.4845 0.5000 0.4988 1
Ca Ca7 1 0.9845 0.5000 0.0013 1
Ti Ti8 2 0.4986 0.4183 0.0018 1
Ti Ti9 2 0.4997 0.2497 0.0012 1
Ti Ti10 2 0.4998 0.0840 0.0017 1
Ti Ti11 2 0.9981 0.4184 0.4986 1
Ti Ti12 2 0.9987 0.0841 0.5004 1
Ti Ti13 2 0.9992 0.2497 0.5007 1
O O14 2 0.0109 0.1669 0.4653 1
O O15 2 0.2247 0.4271 0.7761 1
O O16 2 0.2341 0.0894 0.7657 1
O O17 2 0.2343 0.2440 0.7653 1
O O18 2 0.2684 0.0778 0.2671 1
O O19 2 0.2685 0.2557 0.2667 1
O O20 2 0.2752 0.4110 0.2747 1
O O21 2 0.5000 0.1669 0.0496 1
O O22 2 0.5009 0.3341 0.9645 1
O O23 2 0.7247 0.4272 0.7246 1
O O24 2 0.7267 0.0923 0.7260 1
O O25 2 0.7269 0.2412 0.7258 1
O O26 2 0.7703 0.2559 0.2294 1
O O27 2 0.7704 0.0782 0.2296 1
O O28 2 0.7756 0.4114 0.2258 1
O O29 2 0.9968 0.3340 0.5369 1
O O30 1 0.0091 0.5000 0.4435 1
O O31 1 0.5033 0.0000 0.9679 1
O O32 1 0.5084 0.5000 0.0574 1
O O33 1 0.9946 0.0000 0.5349 1
] | 1.985 | 0.012 | 0.4535 | 0.0176 |
MP | Sc4FeBr5 | data_[Sc32Fe8Br40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Fe 1.8300 1.4000 0.8525
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4_2/nnm]
_cell_length_a [11.1689]
_cell_length_b [11.1689]
_cell_length_c [16.2291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [134]
_chemical_formula_structural [Sc4FeBr5]
_chemical_formula_sum '[Sc32 Fe8 Br40]'
_cell_volume [2024.5029]
_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
[
Sc Sc0 16 0.1143 0.3171 0.4252 1
Sc Sc1 8 0.1122 0.1122 0.2801 1
Sc Sc2 8 0.1273 0.1273 0.5903 1
Fe Fe3 8 0.0994 0.0994 0.4321 1
Br Br4 16 0.1086 0.3780 0.9127 1
Br Br5 8 0.1247 0.1247 0.7650 1
Br Br6 8 0.1325 0.3675 0.2500 1
Br Br7 8 0.1440 0.1440 0.0863 1
] | 0.479 | 0.0 | 0.1993 | 0.0 |
MP | LaBMoO6 | data_[La8B8Mo8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4201]
_cell_length_b [4.1957]
_cell_length_c [24.0230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaBMoO6]
_chemical_formula_sum '[La8 B8 Mo8 O48]'
_cell_volume [951.6894]
_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
[
La La0 4 0.1667 0.7122 0.9842 1
La La1 4 0.3340 0.2440 0.2653 1
B B2 4 0.1931 0.1660 0.0954 1
B B3 4 0.3050 0.6663 0.1539 1
Mo Mo4 4 0.0352 0.1991 0.3398 1
Mo Mo5 4 0.4658 0.6757 0.4098 1
O O6 4 0.0344 0.7240 0.8476 1
O O7 4 0.0887 0.2302 0.5431 1
O O8 4 0.1040 0.2168 0.9235 1
O O9 4 0.1497 0.7157 0.7085 1
O O10 4 0.1521 0.2233 0.8045 1
O O11 4 0.2297 0.6581 0.6003 1
O O12 4 0.2681 0.1581 0.6490 1
O O13 4 0.3493 0.2391 0.5416 1
O O14 4 0.3494 0.7471 0.9452 1
O O15 4 0.3973 0.7421 0.8261 1
O O16 4 0.4097 0.7352 0.7066 1
O O17 4 0.4675 0.2479 0.9022 1
] | 3.562 | 0.01 | 0.5894 | 0.0152 |
MP | Li2CuSbCl6 | data_[Li8Cu4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
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 [10.2153]
_cell_length_b [10.2153]
_cell_length_c [10.2153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2CuSbCl6]
_chemical_formula_sum '[Li8 Cu4 Sb4 Cl24]'
_cell_volume [1066.0012]
_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 0.2500 0.2500 0.2500 1
Cu Cu1 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 0.2593 1
] | 0.631 | 0.289 | 0.2383 | 0.2033 |
MP | Li2Fe2CoO6 | data_[Li4Fe4Co2O12]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2027]
_cell_length_b [2.8616]
_cell_length_c [5.8718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Fe2CoO6]
_chemical_formula_sum '[Li4 Fe4 Co2 O12]'
_cell_volume [213.9988]
_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 0.1492 0.5000 0.3047 1
Fe Fe1 4 0.1601 0.5000 0.8335 1
Co Co2 2 0.0000 0.0000 0.5000 1
O O3 4 0.0049 0.5000 0.7151 1
O O4 4 0.1541 0.0000 0.5983 1
O O5 4 0.1763 0.0000 0.0683 1
] | 0.122 | 0.07 | 0.0749 | 0.0706 |
MP | LiNbCoO4 | data_[Li4Nb4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.0467]
_cell_length_b [6.2001]
_cell_length_c [8.7693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiNbCoO4]
_chemical_formula_sum '[Li4 Nb4 Co4 O16]'
_cell_volume [328.7615]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2500 0.1402 1
Nb Nb1 4 0.0000 0.0000 0.5000 1
Co Co2 4 0.2500 0.2500 0.7500 1
O O3 8 0.0000 0.0201 0.7265 1
O O4 8 0.2223 0.2500 0.4961 1
] | 1.294 | 0.062 | 0.3638 | 0.0643 |
MP | SrLaFeCoO6 | data_[Sr6La6Fe6Co6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.5017]
_cell_length_b [5.5017]
_cell_length_c [26.9735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SrLaFeCoO6]
_chemical_formula_sum '[Sr6 La6 Fe6 Co6 O36]'
_cell_volume [707.0717]
_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
[
Sr Sr0 3 0.0000 0.0000 0.3742 1
Sr Sr1 3 0.0000 0.0000 0.8758 1
La La2 3 0.0000 0.0000 0.1227 1
La La3 3 0.0000 0.0000 0.6272 1
Fe Fe4 3 0.0000 0.0000 0.2501 1
Fe Fe5 3 0.0000 0.0000 0.7502 1
Co Co6 3 0.0000 0.0000 0.5009 1
Co Co7 3 0.0000 0.0000 0.9997 1
O O8 9 0.0026 0.5013 0.1249 1
O O9 9 0.0071 0.5035 0.6260 1
O O10 9 0.1674 0.3348 0.2080 1
O O11 9 0.1703 0.3406 0.7072 1
] | 0.361 | 0.011 | 0.1647 | 0.0164 |
MP | CsNb2PSe10 | data_[Cs4Nb8P4Se40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [15.1590]
_cell_length_b [8.1110]
_cell_length_c [13.7947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CsNb2PSe10]
_chemical_formula_sum '[Cs4 Nb8 P4 Se40]'
_cell_volume [1678.7046]
_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 2 0.0909 0.4721 0.2064 1
Cs Cs1 2 0.5930 0.4937 0.4504 1
Nb Nb2 2 0.3679 0.0592 0.3181 1
Nb Nb3 2 0.3723 0.0627 0.6124 1
Nb Nb4 2 0.8650 0.0667 0.5586 1
Nb Nb5 2 0.8688 0.0556 0.8529 1
P P6 2 0.2974 0.4065 0.4572 1
P P7 2 0.7955 0.4062 0.7030 1
Se Se8 2 0.1995 0.3979 0.9585 1
Se Se9 2 0.2410 0.1154 0.1634 1
Se Se10 2 0.2473 0.1419 0.4490 1
Se Se11 2 0.2510 0.1532 0.7286 1
Se Se12 2 0.3614 0.4051 0.3206 1
Se Se13 2 0.3916 0.1630 0.9694 1
Se Se14 2 0.3959 0.3967 0.5948 1
Se Se15 2 0.4936 0.0600 0.4852 1
Se Se16 2 0.4942 0.1406 0.2125 1
Se Se17 2 0.4960 0.1350 0.7612 1
Se Se18 2 0.6979 0.3977 0.2055 1
Se Se19 2 0.7375 0.1256 0.4021 1
Se Se20 2 0.7441 0.1431 0.6904 1
Se Se21 2 0.7477 0.1421 0.9692 1
Se Se22 2 0.8611 0.4099 0.5677 1
Se Se23 2 0.8883 0.1621 0.2061 1
Se Se24 2 0.8927 0.3917 0.8415 1
Se Se25 2 0.9871 0.1577 0.4501 1
Se Se26 2 0.9906 0.0607 0.7261 1
Se Se27 2 0.9965 0.1178 0.9992 1
] | 0.86 | 0.0 | 0.2882 | 0.0 |
MP | CaPbI4 | data_[Ca2Pb2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [10.6579]
_cell_length_b [10.7500]
_cell_length_c [4.7692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaPbI4]
_chemical_formula_sum '[Ca2 Pb2 I8]'
_cell_volume [546.4159]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.5000 1
Pb Pb1 2 0.0000 0.0000 0.0000 1
I I2 4 0.0000 0.2041 0.5000 1
I I3 4 0.1928 0.5000 0.0000 1
] | 2.631 | 0.051 | 0.5174 | 0.0552 |
MP | Bi8(P2O9)3 | data_[Bi16P12O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5820]
_cell_length_b [8.6665]
_cell_length_c [22.7161]
_cell_angle_alpha [82.8915]
_cell_angle_beta [86.4902]
_cell_angle_gamma [70.5370]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi8(P2O9)3]
_chemical_formula_sum '[Bi16 P12 O54]'
_cell_volume [1396.2246]
_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
[
Bi Bi0 1 0.0798 0.6871 0.6785 1
Bi Bi1 1 0.1512 0.3432 0.0542 1
Bi Bi2 1 0.2238 0.3968 0.2040 1
Bi Bi3 1 0.2275 0.3559 0.5698 1
Bi Bi4 1 0.2816 0.4538 0.4020 1
Bi Bi5 1 0.3361 0.9458 0.9990 1
Bi Bi6 1 0.4299 0.9466 0.7126 1
Bi Bi7 1 0.4941 0.0309 0.2898 1
Bi Bi8 1 0.6002 0.0664 0.8512 1
Bi Bi9 1 0.6330 0.5652 0.6567 1
Bi Bi10 1 0.6833 0.1172 0.0083 1
Bi Bi11 1 0.7306 0.6411 0.8123 1
Bi Bi12 1 0.7696 0.6482 0.3865 1
Bi Bi13 1 0.7790 0.2387 0.1694 1
Bi Bi14 1 0.8795 0.7751 0.5134 1
Bi Bi15 1 0.9740 0.2283 0.3396 1
P P16 1 0.0142 0.8246 0.2611 1
P P17 1 0.0259 0.8464 0.1253 1
P P18 1 0.0459 0.2434 0.9242 1
P P19 1 0.2118 0.8280 0.3676 1
P P20 1 0.2952 0.4095 0.7366 1
P P21 1 0.4000 0.8894 0.5525 1
P P22 1 0.4620 0.5290 0.9628 1
P P23 1 0.5760 0.0834 0.4107 1
P P24 1 0.6401 0.5623 0.0417 1
P P25 1 0.6900 0.5354 0.2612 1
P P26 1 0.7554 0.1349 0.6178 1
P P27 1 0.9401 0.1816 0.6932 1
O O28 1 0.0196 0.4106 0.3870 1
O O29 1 0.0215 0.5635 0.6022 1
O O30 1 0.0372 0.6678 0.1303 1
O O31 1 0.0462 0.1965 0.9996 1
O O32 1 0.0466 0.6421 0.2716 1
O O33 1 0.0528 0.8923 0.1954 1
O O34 1 0.0643 0.7501 0.3945 1
O O35 1 0.1037 0.0366 0.7146 1
O O36 1 0.1144 0.2613 0.1438 1
O O37 1 0.1365 0.5245 0.7741 1
O O38 1 0.1713 0.8665 0.2949 1
O O39 1 0.1858 0.8892 0.0922 1
O O40 1 0.1976 0.9958 0.3847 1
O O41 1 0.2211 0.5067 0.4921 1
O O42 1 0.2305 0.2398 0.2900 1
O O43 1 0.2398 0.1158 0.9094 1
O O44 1 0.2724 0.7637 0.5671 1
O O45 1 0.3195 0.8107 0.5008 1
O O46 1 0.3381 0.6812 0.9307 1
O O47 1 0.3390 0.2243 0.7533 1
O O48 1 0.3633 0.7508 0.6735 1
O O49 1 0.4008 0.1281 0.0474 1
O O50 1 0.4077 0.7040 0.3740 1
O O51 1 0.4134 0.1943 0.4479 1
O O52 1 0.4369 0.5337 0.0378 1
O O53 1 0.4592 0.8339 0.7984 1
O O54 1 0.4706 0.3580 0.9511 1
O O55 1 0.4934 0.4504 0.7421 1
O O56 1 0.5082 0.4879 0.2352 1
O O57 1 0.5197 0.1804 0.2109 1
O O58 1 0.5361 0.4804 0.1700 1
O O59 1 0.5797 0.2670 0.5953 1
O O60 1 0.5894 0.3913 0.8003 1
O O61 1 0.6049 0.7767 0.5699 1
O O62 1 0.6055 0.9795 0.9507 1
O O63 1 0.6208 0.7323 0.0530 1
O O64 1 0.6244 0.9013 0.4381 1
O O65 1 0.6749 0.5364 0.9700 1
O O66 1 0.6789 0.4581 0.3292 1
O O67 1 0.7417 0.7015 0.7102 1
O O68 1 0.7551 0.1245 0.6923 1
O O69 1 0.7672 0.1296 0.4208 1
O O70 1 0.7789 0.4139 0.0755 1
O O71 1 0.8063 0.5847 0.4760 1
O O72 1 0.8085 0.8404 0.8330 1
O O73 1 0.8111 0.1857 0.8623 1
O O74 1 0.8190 0.9633 0.6016 1
O O75 1 0.8279 0.9388 0.2838 1
O O76 1 0.8307 0.9717 0.1093 1
O O77 1 0.8431 0.0563 0.4806 1
O O78 1 0.8628 0.3822 0.2364 1
O O79 1 0.8916 0.1341 0.9227 1
O O80 1 0.9024 0.3466 0.7137 1
O O81 1 0.9337 0.2063 0.6177 1
] | 0.886 | 0.65 | 0.2934 | 0.3502 |
MP | NaPO3 | data_[Na12P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8066]
_cell_length_b [8.0315]
_cell_length_c [13.4204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaPO3]
_chemical_formula_sum '[Na12 P12 O36]'
_cell_volume [841.4341]
_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
[
Na Na0 8 0.1834 0.5056 0.5735 1
Na Na1 4 0.0365 0.7500 0.2228 1
P P2 8 0.2465 0.0679 0.3294 1
P P3 4 0.0235 0.7500 0.9616 1
O O4 8 0.0733 0.5927 0.8901 1
O O5 8 0.1047 0.0366 0.4018 1
O O6 8 0.2187 0.0564 0.7482 1
O O7 4 0.1374 0.7500 0.0523 1
O O8 4 0.1668 0.2500 0.0278 1
O O9 4 0.2264 0.2500 0.2766 1
] | 5.081 | 0.009 | 0.6772 | 0.014 |
MP | TbSeClO3 | data_[Tb4Se4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3314]
_cell_length_b [7.0574]
_cell_length_c [8.9193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbSeClO3]
_chemical_formula_sum '[Tb4 Se4 Cl4 O12]'
_cell_volume [461.4918]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.1059 0.2500 0.4608 1
Se Se1 4 0.2102 0.2500 0.8677 1
Cl Cl2 4 0.0566 0.7500 0.8183 1
O O3 8 0.1416 0.5732 0.4327 1
O O4 4 0.2482 0.7500 0.1801 1
] | 4.387 | 0.0 | 0.6405 | 0.0 |
MP | CeZrF7 | data_[Ce2Zr2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.3641]
_cell_length_b [5.9108]
_cell_length_c [8.5643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CeZrF7]
_chemical_formula_sum '[Ce2 Zr2 F14]'
_cell_volume [314.6895]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.1577 0.7414 0.1868 1
Zr Zr1 2 0.3110 0.7520 0.7236 1
F F2 2 0.0523 0.4238 0.0243 1
F F3 2 0.0576 0.5371 0.7128 1
F F4 2 0.1187 0.0318 0.7166 1
F F5 2 0.2572 0.7474 0.4813 1
F F6 2 0.3569 0.7524 0.9673 1
F F7 2 0.4397 0.4739 0.2692 1
F F8 2 0.4625 1.0000 0.2586 1
] | 0.029 | 0.0 | 0.0246 | 0.0 |
MP | MgInAu2 | data_[Mg2In2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.5592]
_cell_length_b [11.4782]
_cell_length_c [16.2373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgInAu2]
_chemical_formula_sum '[Mg2 In2 Au4]'
_cell_volume [1967.9694]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
In In1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2442 0.0000 0.0000 1
] | 0.015 | 1.055 | 0.0146 | 0.4683 |
MP | LiV(PO3)3 | data_[Li4V4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4694]
_cell_length_b [9.4813]
_cell_length_c [9.7905]
_cell_angle_alpha [109.9260]
_cell_angle_beta [104.3714]
_cell_angle_gamma [108.5420]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiV(PO3)3]
_chemical_formula_sum '[Li4 V4 P12 O36]'
_cell_volume [718.0635]
_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 2 0.3459 0.9315 0.5018 1
Li Li1 2 0.3589 0.1505 0.3321 1
V V2 2 0.0978 0.2985 0.2134 1
V V3 2 0.2522 0.7708 0.7256 1
P P4 2 0.0018 0.6107 0.3533 1
P P5 2 0.0563 0.7888 0.1633 1
P P6 2 0.1893 0.0912 0.9224 1
P P7 2 0.3070 0.4309 0.5911 1
P P8 2 0.4313 0.6628 0.2945 1
P P9 2 0.4886 0.8486 0.1055 1
O O10 2 0.0016 0.3720 0.8033 1
O O11 2 0.0316 0.5682 0.6809 1
O O12 2 0.0475 0.7279 0.9986 1
O O13 2 0.0907 0.1607 0.8271 1
O O14 2 0.1220 0.9049 0.8153 1
O O15 2 0.1496 0.3581 0.6272 1
O O16 2 0.1542 0.7479 0.4932 1
O O17 2 0.1955 0.1447 0.0884 1
O O18 2 0.2126 0.9249 0.2979 1
O O19 2 0.2708 0.3163 0.4223 1
O O20 2 0.2779 0.5217 0.2567 1
O O21 2 0.3641 0.1886 0.9273 1
O O22 2 0.3648 0.6150 0.6429 1
O O23 2 0.3708 0.8231 0.9578 1
O O24 2 0.4058 0.6971 0.1419 1
O O25 2 0.4282 0.3989 0.7104 1
O O26 2 0.4409 0.9863 0.7463 1
O O27 2 0.4979 0.8244 0.4442 1
] | 2.618 | 0.017 | 0.5162 | 0.0232 |
MP | Si3O7 | data_[Si6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9540]
_cell_length_b [8.9904]
_cell_length_c [9.0911]
_cell_angle_alpha [99.1556]
_cell_angle_beta [109.0256]
_cell_angle_gamma [96.7802]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si3O7]
_chemical_formula_sum '[Si6 O14]'
_cell_volume [671.6226]
_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 1 0.0059 0.3362 0.2106 1
Si Si1 1 0.1018 0.6883 0.3080 1
Si Si2 1 0.5864 0.9293 0.0998 1
Si Si3 1 0.7102 0.3559 0.9215 1
Si Si4 1 0.8142 0.7053 0.0145 1
Si Si5 1 0.8934 0.0893 0.3732 1
O O6 1 0.0973 0.5062 0.3148 1
O O7 1 0.1030 0.2690 0.0972 1
O O8 1 0.1719 0.7980 0.4879 1
O O9 1 0.2465 0.7600 0.2542 1
O O10 1 0.5391 0.2377 0.8492 1
O O11 1 0.6954 0.8346 0.0232 1
O O12 1 0.6962 0.5374 0.9360 1
O O13 1 0.7035 0.0611 0.2554 1
O O14 1 0.7799 0.2964 0.7812 1
O O15 1 0.8216 0.3316 0.0966 1
O O16 1 0.9154 0.7598 0.9106 1
O O17 1 0.9223 0.7071 0.1993 1
O O18 1 0.9517 0.9833 0.4889 1
O O19 1 0.9967 0.2285 0.3399 1
] | 0.103 | 0.919 | 0.0659 | 0.4324 |
MP | AlB2P2H7O13 | data_[Al4B8P8H28O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.3772]
_cell_length_b [7.8271]
_cell_length_c [7.2682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AlB2P2H7O13]
_chemical_formula_sum '[Al4 B8 P8 H28 O52]'
_cell_volume [1097.9033]
_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
[
Al Al0 4 0.2500 0.2500 0.5000 1
B B1 8 0.1087 0.2820 0.7049 1
P P2 8 0.1672 0.4149 0.0698 1
H H3 8 0.0332 0.3704 0.2028 1
H H4 8 0.1755 0.1635 0.1827 1
H H5 8 0.1771 0.0888 0.6848 1
H H6 4 0.0000 0.1903 0.7500 1
O O7 8 0.0530 0.1918 0.6771 1
O O8 8 0.1118 0.4712 0.6437 1
O O9 8 0.1396 0.2929 0.9201 1
O O10 8 0.1733 0.1965 0.6193 1
O O11 8 0.1919 0.2730 0.2347 1
O O12 8 0.2326 0.4834 0.5327 1
O O13 4 0.0000 0.2923 0.2500 1
] | 2.543 | 0.23 | 0.5095 | 0.1727 |
MP | Na4CO4 | data_[Na8C2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [4.8405]
_cell_length_b [4.8405]
_cell_length_c [8.8895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Na4CO4]
_chemical_formula_sum '[Na8 C2 O8]'
_cell_volume [208.2804]
_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 8 0.1999 0.1999 0.3563 1
C C1 2 0.0000 0.0000 0.0000 1
O O2 8 0.1698 0.1698 0.0960 1
] | 3.135 | 0.156 | 0.5587 | 0.1299 |
MP | Te6IrCl3 | data_[Te36Ir6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ir 2.2000 1.3500 0.7650
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.9061]
_cell_length_b [14.9061]
_cell_length_c [9.9586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Te6IrCl3]
_chemical_formula_sum '[Te36 Ir6 Cl18]'
_cell_volume [1916.2802]
_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
[
Te Te0 36 0.0799 0.1716 0.0957 1
Ir Ir1 6 0.0000 0.0000 0.2500 1
Cl Cl2 18 0.0000 0.7373 0.2500 1
] | 1.125 | 0.0 | 0.3367 | 0.0 |
MP | GeBr4 | data_[Ge4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0294]
_cell_length_b [7.2236]
_cell_length_c [11.3971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GeBr4]
_chemical_formula_sum '[Ge4 Br16]'
_cell_volume [887.6322]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.2507 0.0709 0.1419 1
Br Br1 4 0.0875 0.5786 0.6993 1
Br Br2 4 0.1944 0.1275 0.5903 1
Br Br3 4 0.2994 0.5821 0.4804 1
Br Br4 4 0.4205 0.0697 0.2996 1
] | 2.933 | 0.001 | 0.5429 | 0.0024 |
MP | V2Fe(CuO2)3 | data_[V4Fe2Cu6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6492]
_cell_length_b [3.0109]
_cell_length_c [9.0937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V2Fe(CuO2)3]
_chemical_formula_sum '[V4 Fe2 Cu6 O12]'
_cell_volume [275.5246]
_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 4 0.1638 0.5000 0.8289 1
Fe Fe1 2 0.0000 0.0000 0.5000 1
Cu Cu2 4 0.1670 0.5000 0.3366 1
Cu Cu3 2 0.0000 0.0000 0.0000 1
O O4 4 0.0259 0.5000 0.3761 1
O O5 4 0.1424 0.0000 0.9641 1
O O6 4 0.1876 0.0000 0.6959 1
] | 0.66 | 0.047 | 0.2451 | 0.0518 |
MP | LiMn2OF3 | data_[Li4Mn8O4F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6134]
_cell_length_b [6.3684]
_cell_length_c [6.3754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMn2OF3]
_chemical_formula_sum '[Li4 Mn8 O4 F12]'
_cell_volume [353.9470]
_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 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Mn Mn2 4 0.1447 0.5000 0.9427 1
Mn Mn3 4 0.2500 0.2500 0.5000 1
O O4 4 0.2337 0.0000 0.6829 1
F F5 8 0.0068 0.2347 0.7687 1
F F6 4 0.2363 0.0000 0.2304 1
] | 1.606 | 0.095 | 0.4079 | 0.0893 |
MP | SrPb3S4 | data_[Sr3Pb9S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2755]
_cell_length_b [4.2755]
_cell_length_c [41.6716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrPb3S4]
_chemical_formula_sum '[Sr3 Pb9 S12]'
_cell_volume [659.6923]
_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 0.0000 0.0000 1
Pb Pb1 6 0.0000 0.0000 0.2498 1
Pb Pb2 3 -0.0000 -0.0000 0.5000 1
S S3 6 0.0000 0.0000 0.1251 1
S S4 6 0.0000 0.0000 0.3748 1
] | 0.983 | 0.006 | 0.3118 | 0.0101 |
MP | BaSi3SnO9 | data_[Ba2Si6Sn2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.8323]
_cell_length_b [6.8323]
_cell_length_c [9.9914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [BaSi3SnO9]
_chemical_formula_sum '[Ba2 Si6 Sn2 O18]'
_cell_volume [403.9170]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Si Si1 6 0.0510 0.4489 0.2500 1
Sn Sn2 2 0.6667 0.3333 0.5000 1
O O3 12 0.4089 0.0858 0.1143 1
O O4 6 0.1404 0.4176 0.7500 1
] | 3.731 | 0.0 | 0.6007 | 0.0 |
MP | Ba3Ce2C5O15F2 | data_[Ba12Ce8C20O60F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ce 1.1200 1.8500 1.0800
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 [C2/m]
_cell_length_a [21.6294]
_cell_length_b [5.1481]
_cell_length_c [13.4044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Ce2C5O15F2]
_chemical_formula_sum '[Ba12 Ce8 C20 O60 F8]'
_cell_volume [1487.6282]
_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 0.1862 0.5000 0.0952 1
Ba Ba1 4 0.1923 0.0000 0.6003 1
Ba Ba2 2 0.0000 0.0000 0.0000 1
Ba Ba3 2 0.0000 0.5000 0.5000 1
Ce Ce4 4 0.0998 0.5000 0.8148 1
Ce Ce5 4 0.1055 0.0000 0.2880 1
C C6 4 0.0413 0.5000 0.2001 1
C C7 4 0.0479 0.0000 0.6472 1
C C8 4 0.1503 0.5000 0.4589 1
C C9 4 0.1605 0.0000 0.9022 1
C C10 4 0.2463 0.0000 0.2750 1
O O11 8 0.0123 0.2818 0.1862 1
O O12 8 0.0776 0.2188 0.6597 1
O O13 8 0.1213 0.2816 0.4397 1
O O14 8 0.1890 0.2197 0.9161 1
O O15 8 0.2154 0.2166 0.2751 1
O O16 4 0.0102 0.0000 0.3850 1
O O17 4 0.0993 0.5000 0.2339 1
O O18 4 0.1022 0.0000 0.8681 1
O O19 4 0.1937 0.5000 0.7204 1
O O20 4 0.2055 0.5000 0.5031 1
F F21 4 0.0738 0.5000 0.9824 1
F F22 4 0.1249 0.0000 0.1154 1
] | 0.317 | 0.0 | 0.1505 | 0.0 |
MP | LuRhO3 | data_[Lu4Rh4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7212]
_cell_length_b [7.5942]
_cell_length_c [5.2311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LuRhO3]
_chemical_formula_sum '[Lu4 Rh4 O12]'
_cell_volume [227.2774]
_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
[
Lu Lu0 4 0.0842 0.2500 0.9701 1
Rh Rh1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1868 0.5676 0.1742 1
O O3 4 0.0601 0.7500 0.6439 1
] | 1.089 | 0.0 | 0.3306 | 0.0 |
MP | Mn2PClO4 | data_[Mn8P4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.5350]
_cell_length_b [8.1794]
_cell_length_c [4.9844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Mn2PClO4]
_chemical_formula_sum '[Mn8 P4 Cl4 O16]'
_cell_volume [470.2760]
_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 0.1203 0.6041 0.9990 1
Mn Mn1 4 0.1243 0.1545 0.9958 1
P P2 4 0.1638 0.3782 0.5461 1
Cl Cl3 4 0.0645 0.8796 0.7393 1
O O4 4 0.0445 0.3752 0.6986 1
O O5 4 0.1495 0.3786 0.2374 1
O O6 4 0.2255 0.5361 0.6452 1
O O7 4 0.2290 0.2233 0.6460 1
] | 3.125 | 0.0 | 0.5579 | 0.0 |
MP | K4Cr(NO5)2 | data_[K16Cr4N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
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 [10.3417]
_cell_length_b [11.3387]
_cell_length_c [9.9810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4Cr(NO5)2]
_chemical_formula_sum '[K16 Cr4 N8 O40]'
_cell_volume [1124.4723]
_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 0.0818 0.6273 0.1068 1
K K1 4 0.0978 0.1250 0.1144 1
K K2 4 0.3594 0.6231 0.5338 1
K K3 4 0.3611 0.1198 0.5328 1
Cr Cr4 4 0.2049 0.1167 0.8095 1
N N5 4 0.1523 0.6286 0.7972 1
N N6 4 0.4945 0.6404 0.2302 1
O O7 4 0.1417 0.1172 0.6363 1
O O8 4 0.1429 0.0016 0.8761 1
O O9 4 0.1469 0.7257 0.8586 1
O O10 4 0.1523 0.6284 0.6698 1
O O11 4 0.1558 0.5320 0.8617 1
O O12 4 0.1610 0.2414 0.8743 1
O O13 4 0.3713 0.1049 0.8475 1
O O14 4 0.3948 0.0861 0.2261 1
O O15 4 0.4227 0.6247 0.1049 1
O O16 4 0.4541 0.7111 0.3083 1
] | 2.878 | 0.004 | 0.5384 | 0.0073 |
MP | La(SbO3)3 | data_[La4Sb12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.6379]
_cell_length_b [8.9912]
_cell_length_c [11.9126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La(SbO3)3]
_chemical_formula_sum '[La4 Sb12 O36]'
_cell_volume [710.9700]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.2454 0.7500 1
Sb Sb1 8 0.0000 0.1216 0.0917 1
Sb Sb2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1948 0.3872 0.5999 1
O O4 8 0.0000 0.1041 0.5747 1
O O5 8 0.0000 0.3365 0.1167 1
O O6 4 0.0000 0.0566 0.2500 1
] | 1.486 | 0.0 | 0.3917 | 0.0 |
MP | Li4Fe2Co3Sb3O16 | data_[Li4Fe2Co3Sb3O16]
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
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0433]
_cell_length_b [6.0680]
_cell_length_c [9.6740]
_cell_angle_alpha [90.4929]
_cell_angle_beta [90.5824]
_cell_angle_gamma [119.3951]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe2Co3Sb3O16]
_chemical_formula_sum '[Li4 Fe2 Co3 Sb3 O16]'
_cell_volume [309.0263]
_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 0.3372 0.6616 0.8830 1
Li Li1 1 0.6532 0.3241 0.4009 1
Li Li2 1 0.9591 0.9822 0.9867 1
Li Li3 1 0.9804 0.9936 0.5061 1
Fe Fe4 1 0.3552 0.6854 0.5073 1
Fe Fe5 1 0.7084 0.3515 0.9737 1
Co Co6 1 0.6575 0.8282 0.2158 1
Co Co7 1 0.8357 0.1736 0.7136 1
Co Co8 1 0.8395 0.6635 0.7125 1
Sb Sb9 1 0.1651 0.8297 0.2148 1
Sb Sb10 1 0.1655 0.3356 0.2155 1
Sb Sb11 1 0.3455 0.1758 0.7149 1
O O12 1 0.0081 0.0064 0.3193 1
O O13 1 0.0092 0.0182 0.8061 1
O O14 1 0.0215 0.5142 0.3355 1
O O15 1 0.1644 0.3299 0.6013 1
O O16 1 0.1796 0.8543 0.5956 1
O O17 1 0.3088 0.1512 0.0998 1
O O18 1 0.3133 0.6537 0.0991 1
O O19 1 0.4664 0.5066 0.3402 1
O O20 1 0.4665 0.9609 0.3379 1
O O21 1 0.5168 0.4713 0.8482 1
O O22 1 0.5350 0.0407 0.8357 1
O O23 1 0.6655 0.3204 0.6065 1
O O24 1 0.6750 0.8533 0.6009 1
O O25 1 0.8454 0.1700 0.1019 1
O O26 1 0.8489 0.6776 0.0982 1
O O27 1 0.9736 0.4670 0.8368 1
] | 0.922 | 0.078 | 0.3003 | 0.0768 |
MP | PrCuSe2 | data_[Pr4Cu4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7848]
_cell_length_b [7.5512]
_cell_length_c [7.2485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrCuSe2]
_chemical_formula_sum '[Pr4 Cu4 Se8]'
_cell_volume [368.8674]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.3070 0.5461 0.7007 1
Cu Cu1 4 0.0684 0.1607 0.5463 1
Se Se2 4 0.0967 0.6120 0.2784 1
Se Se3 4 0.4164 0.2236 0.5020 1
] | 0.745 | 0.0 | 0.2642 | 0.0 |
MP | RbTaTiO5 | data_[Rb4Ta4Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5466]
_cell_length_b [3.8414]
_cell_length_c [19.3264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbTaTiO5]
_chemical_formula_sum '[Rb4 Ta4 Ti4 O20]'
_cell_volume [486.0245]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2035 0.7500 0.1959 1
Ta Ta1 4 0.2308 0.7500 0.8953 1
Ti Ti2 4 0.1856 0.7500 0.5337 1
O O3 4 0.0352 0.7500 0.6148 1
O O4 4 0.0647 0.2500 0.0723 1
O O5 4 0.1503 0.2500 0.5088 1
O O6 4 0.1720 0.7500 0.8036 1
O O7 4 0.2379 0.2500 0.9229 1
] | 3.009 | 0.0 | 0.5489 | 0.0 |
MP | Ba3U2As4O19 | data_[Ba12U8As16O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.6336]
_cell_length_b [9.7060]
_cell_length_c [9.8402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3U2As4O19]
_chemical_formula_sum '[Ba12 U8 As16 O76]'
_cell_volume [1864.2908]
_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 0.1324 0.0445 0.1055 1
Ba Ba1 4 0.0000 0.3807 0.7500 1
U U2 8 0.1809 0.4682 0.5768 1
As As3 8 0.0417 0.2500 0.4056 1
As As4 8 0.1899 0.2517 0.8249 1
O O5 8 0.0171 0.1928 0.9931 1
O O6 8 0.0740 0.4053 0.4718 1
O O7 8 0.0961 0.1259 0.3638 1
O O8 8 0.1262 0.2435 0.6904 1
O O9 8 0.1327 0.4565 0.2058 1
O O10 8 0.1592 0.3221 0.9675 1
O O11 8 0.2135 0.0868 0.8719 1
O O12 8 0.2291 0.3922 0.4484 1
O O13 8 0.2491 0.1469 0.2364 1
O O14 4 0.0000 0.3252 0.2500 1
] | 2.363 | 0.017 | 0.4926 | 0.0232 |
MP | Sr2SnHg | data_[Sr8Sn4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.1016]
_cell_length_b [8.1016]
_cell_length_c [8.1016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2SnHg]
_chemical_formula_sum '[Sr8 Sn4 Hg4]'
_cell_volume [531.7580]
_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 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.0000 0.0000 0.5000 1
] | 0.272 | 0.0 | 0.1351 | 0.0 |
MP | Ca3ZnSe4 | data_[Ca3Zn1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.3818]
_cell_length_b [6.3818]
_cell_length_c [6.3818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Ca3ZnSe4]
_chemical_formula_sum '[Ca3 Zn1 Se4]'
_cell_volume [259.9182]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.5000 0.5000 1
Zn Zn1 1 0.0000 0.0000 0.0000 1
Se Se2 4 0.2301 0.2301 0.2301 1
] | 2.05 | 0.245 | 0.4606 | 0.1808 |
MP | Na4Sr2TiP4 | data_[Na16Sr8Ti4P16]
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
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.3511]
_cell_length_b [16.2982]
_cell_length_c [7.4396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na4Sr2TiP4]
_chemical_formula_sum '[Na16 Sr8 Ti4 P16]'
_cell_volume [1133.7800]
_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 0.0068 0.1388 0.7233 1
Na Na1 4 0.1991 0.9314 0.7075 1
Na Na2 4 0.2965 0.2335 0.8876 1
Na Na3 4 0.2978 0.4261 0.7315 1
Sr Sr4 4 0.2045 0.2613 0.3915 1
Sr Sr5 4 0.4926 0.0293 0.8897 1
Ti Ti6 4 0.0055 0.3320 0.9981 1
P P7 4 0.2099 0.4051 0.1116 1
P P8 4 0.2899 0.0957 0.5939 1
P P9 4 0.4988 0.1640 0.1751 1
P P10 4 0.4991 0.3065 0.5997 1
] | 1.321 | 0.0 | 0.3679 | 0.0 |
MP | Mg149Hg | data_[Mg149Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9172]
_cell_length_b [15.9172]
_cell_length_c [15.5986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149Hg]
_chemical_formula_sum '[Mg149 Hg1]'
_cell_volume [3422.5602]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 12 0.0000 0.3998 0.3331 1
Mg Mg1 12 0.0001 0.1998 0.3332 1
Mg Mg2 12 0.0663 0.3326 0.1662 1
Mg Mg3 12 0.4669 0.1334 0.1666 1
Mg Mg4 6 0.0000 0.3998 0.0000 1
Mg Mg5 6 0.0661 0.1323 0.1655 1
Mg Mg6 6 0.0665 0.3332 0.5000 1
Mg Mg7 6 0.0667 0.5333 0.1665 1
Mg Mg8 6 0.1990 0.0010 0.0000 1
Mg Mg9 6 0.1999 0.3998 0.3331 1
Mg Mg10 6 0.2000 0.6000 0.3333 1
Mg Mg11 6 0.2665 0.5331 0.1665 1
Mg Mg12 6 0.2675 0.1337 0.1672 1
Mg Mg13 6 0.4000 0.2000 0.3334 1
Mg Mg14 6 0.4667 0.1333 0.5000 1
Mg Mg15 6 0.6000 0.4000 0.3333 1
Mg Mg16 3 0.0666 0.5333 0.5000 1
Mg Mg17 3 0.0666 0.1332 0.5000 1
Mg Mg18 3 0.1994 0.3987 0.0000 1
Mg Mg19 3 0.1999 0.5999 0.0000 1
Mg Mg20 3 0.2666 0.1333 0.5000 1
Mg Mg21 3 0.2666 0.5332 0.5000 1
Mg Mg22 3 0.3994 0.1997 0.0000 1
Mg Mg23 3 0.5999 0.4001 0.0000 1
Mg Mg24 2 0.0000 0.0000 0.3326 1
Mg Mg25 2 0.6667 0.3333 0.1667 1
Mg Mg26 1 0.6667 0.3333 0.5000 1
Hg Hg27 1 0.0000 0.0000 0.0000 1
] | 0.576 | 0.003 | 0.2248 | 0.0058 |
MP | LiV2P2H5O11 | data_[Li4V8P8H20O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7867]
_cell_length_b [9.6528]
_cell_length_c [12.3066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.8188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiV2P2H5O11]
_chemical_formula_sum '[Li4 V8 P8 H20 O44]'
_cell_volume [918.3889]
_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 0.4675 0.6993 0.9676 1
V V1 4 0.0305 0.5555 0.3969 1
V V2 4 0.2873 0.2310 0.5928 1
P P3 4 0.1711 0.1713 0.7904 1
P P4 4 0.3498 0.5299 0.7101 1
H H5 4 0.0404 0.7038 0.5759 1
H H6 4 0.0747 0.0238 0.3913 1
H H7 4 0.1691 0.5323 0.0484 1
H H8 4 0.1948 0.5890 0.2265 1
H H9 4 0.3385 0.6433 0.2148 1
O O10 4 0.0097 0.2387 0.2029 1
O O11 4 0.0576 0.1434 0.9930 1
O O12 4 0.1119 0.0208 0.7939 1
O O13 4 0.1633 0.0440 0.4896 1
O O14 4 0.2130 0.6450 0.1692 1
O O15 4 0.2174 0.0040 0.2369 1
O O16 4 0.2629 0.6035 0.5696 1
O O17 4 0.2759 0.1570 0.7354 1
O O18 4 0.3030 0.2264 0.9409 1
O O19 4 0.4342 0.1084 0.2107 1
O O20 4 0.4859 0.6234 0.8315 1
] | 2.001 | 0.04 | 0.4553 | 0.0456 |
MP | Ag6Mo10O33 | data_[Ag6Mo10O33]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6884]
_cell_length_b [8.4813]
_cell_length_c [11.5523]
_cell_angle_alpha [86.8501]
_cell_angle_beta [78.1198]
_cell_angle_gamma [76.3631]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ag6Mo10O33]
_chemical_formula_sum '[Ag6 Mo10 O33]'
_cell_volume [716.3659]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.1775 0.5259 0.7654 1
Ag Ag1 2 0.2665 0.4714 0.2217 1
Ag Ag2 2 0.3508 0.9984 0.2468 1
Mo Mo3 2 0.0599 0.7753 0.4986 1
Mo Mo4 2 0.1522 0.1931 0.9813 1
Mo Mo5 2 0.1878 0.0006 0.6807 1
Mo Mo6 2 0.2869 0.8005 0.9785 1
Mo Mo7 2 0.4415 0.2234 0.5016 1
O O8 2 0.0285 0.0033 0.3807 1
O O9 2 0.0319 0.6442 0.6210 1
O O10 2 0.0998 0.6808 0.9963 1
O O11 2 0.1077 0.1625 0.7801 1
O O12 2 0.1584 0.6495 0.3771 1
O O13 2 0.1918 0.1998 0.1257 1
O O14 2 0.1935 0.1722 0.5245 1
O O15 2 0.2145 0.8288 0.7749 1
O O16 2 0.2487 0.3474 0.9056 1
O O17 2 0.2891 0.8294 0.5206 1
O O18 2 0.3148 0.8018 0.1254 1
O O19 2 0.3469 0.0043 0.9233 1
O O20 2 0.3945 0.3738 0.6072 1
O O21 2 0.4169 0.3259 0.3694 1
O O22 2 0.4463 0.0129 0.6214 1
O O23 2 0.4789 0.6585 0.9089 1
O O24 1 0.0000 0.0000 0.0000 1
] | 2.051 | 0.017 | 0.4607 | 0.0232 |
MP | NaHf2CuSe5 | data_[Na4Hf8Cu4Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7938]
_cell_length_b [13.9477]
_cell_length_c [16.2919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaHf2CuSe5]
_chemical_formula_sum '[Na4 Hf8 Cu4 Se20]'
_cell_volume [862.0778]
_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 0.0338 0.2500 1
Hf Hf1 8 0.0000 0.2094 0.5984 1
Cu Cu2 4 0.0000 0.3225 0.2500 1
Se Se3 8 0.0000 0.1598 0.0607 1
Se Se4 8 0.0000 0.4224 0.1282 1
Se Se5 4 0.0000 0.2910 0.7500 1
] | 0.482 | 0.0 | 0.2001 | 0.0 |
MP | LiP3(WO6)2 | data_[Li4P12W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [9.0622]
_cell_length_b [9.2216]
_cell_length_c [12.4918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [LiP3(WO6)2]
_chemical_formula_sum '[Li4 P12 W8 O48]'
_cell_volume [1043.9145]
_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 0.1464 0.7310 0.7500 1
P P1 8 0.3989 0.1267 0.6321 1
P P2 4 0.0339 0.7500 0.0000 1
W W3 8 0.2466 0.0229 0.0992 1
O O4 8 0.0559 0.1371 0.0617 1
O O5 8 0.1325 0.6781 0.5883 1
O O6 8 0.3045 0.0270 0.5612 1
O O7 8 0.3666 0.2133 0.1184 1
O O8 8 0.4362 0.6022 0.6240 1
O O9 4 0.2068 0.0147 0.2500 1
O O10 4 0.3437 0.0772 0.7500 1
] | 0.925 | 0.088 | 0.3009 | 0.0842 |
MP | Mg30CdSnO32 | data_[Mg30Cd1Sn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6398]
_cell_length_b [8.6398]
_cell_length_c [8.6395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30CdSnO32]
_chemical_formula_sum '[Mg30 Cd1 Sn1 O32]'
_cell_volume [644.9069]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2541 0.2541 1
Mg Mg1 8 0.2480 0.5000 0.2523 1
Mg Mg2 4 0.2502 0.2502 0.5000 1
Mg Mg3 4 0.2519 0.2519 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Cd Cd8 1 0.5000 0.5000 0.0000 1
Sn Sn9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2500 0.2500 0.2491 1
O O11 4 0.0000 0.2526 0.5000 1
O O12 4 0.0000 0.2684 0.0000 1
O O13 4 0.0000 0.5000 0.2544 1
O O14 4 0.2387 0.5000 0.0000 1
O O15 4 0.2487 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2698 1
O O17 2 0.5000 0.5000 0.2643 1
] | 1.641 | 0.071 | 0.4124 | 0.0714 |
MP | RbAg7S4 | data_[Rb4Ag28S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [11.2144]
_cell_length_b [11.2144]
_cell_length_c [8.5252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [RbAg7S4]
_chemical_formula_sum '[Rb4 Ag28 S16]'
_cell_volume [1072.1494]
_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 2 0.0000 0.5000 0.3763 1
Rb Rb1 2 0.0000 0.5000 0.8757 1
Ag Ag2 8 0.0189 0.1371 0.8770 1
Ag Ag3 8 0.0403 0.1422 0.3837 1
Ag Ag4 8 0.2116 0.2276 0.6613 1
Ag Ag5 4 0.2500 0.2500 0.0000 1
S S6 8 0.0546 0.7518 0.6244 1
S S7 8 0.0580 0.7570 0.1328 1
] | 0.72 | 0.034 | 0.2588 | 0.0402 |
MP | Li2VSi4O11 | data_[Li8V4Si16O44]
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
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 [10.8049]
_cell_length_b [9.7064]
_cell_length_c [8.2215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2VSi4O11]
_chemical_formula_sum '[Li8 V4 Si16 O44]'
_cell_volume [844.0422]
_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 0.0808 0.7500 1
Li Li1 4 0.0000 0.3533 0.7500 1
V V2 4 0.2500 0.2500 0.0000 1
Si Si3 8 0.0467 0.2038 0.4369 1
Si Si4 8 0.2171 0.4384 0.3423 1
O O5 8 0.0580 0.2112 0.9479 1
O O6 8 0.1049 0.3560 0.4124 1
O O7 8 0.1481 0.0906 0.5299 1
O O8 8 0.1886 0.3990 0.8264 1
O O9 8 0.2305 0.3708 0.1645 1
O O10 4 0.0000 0.1329 0.2500 1
] | 2.229 | 0.056 | 0.4794 | 0.0594 |
MP | Ba(SO2)4 | data_[Ba4S16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [5.5652]
_cell_length_b [9.3910]
_cell_length_c [19.8939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba(SO2)4]
_chemical_formula_sum '[Ba4 S16 O32]'
_cell_volume [1034.5827]
_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 0.2535 0.1031 0.8621 1
S S1 4 0.0424 0.6240 0.9277 1
S S2 4 0.1919 0.7159 0.4998 1
S S3 4 0.3143 0.6917 0.7845 1
S S4 4 0.3403 0.5489 0.8820 1
O O5 4 0.0403 0.1810 0.9758 1
O O6 4 0.1288 0.6161 0.7403 1
O O7 4 0.2457 0.6671 0.3062 1
O O8 4 0.2471 0.5268 0.6294 1
O O9 4 0.2704 0.0944 0.3545 1
O O10 4 0.2974 0.6067 0.4602 1
O O11 4 0.3655 0.7147 0.0492 1
O O12 4 0.4413 0.1792 0.7360 1
] | 0.146 | 0.412 | 0.0857 | 0.2599 |
MP | Ba3GaS4Cl | data_[Ba12Ga4S16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4202]
_cell_length_b [9.6657]
_cell_length_c [8.5456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3GaS4Cl]
_chemical_formula_sum '[Ba12 Ga4 S16 Cl4]'
_cell_volume [1025.9024]
_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 0.1677 0.5199 0.5845 1
Ba Ba1 4 0.0191 0.7500 0.0863 1
Ga Ga2 4 0.1062 0.2500 0.3109 1
S S3 8 0.0731 0.0487 0.1868 1
S S4 4 0.0066 0.2500 0.5363 1
S S5 4 0.2130 0.7500 0.8629 1
Cl Cl6 4 0.2303 0.2500 0.8328 1
] | 3.169 | 0.0 | 0.5613 | 0.0 |
MP | PbI2 | data_[Pb10I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.6688]
_cell_length_b [4.6688]
_cell_length_c [75.0818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [PbI2]
_chemical_formula_sum '[Pb10 I20]'
_cell_volume [1417.3387]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0000 0.0000 0.8268 1
Pb Pb1 1 0.0000 0.0000 0.9266 1
Pb Pb2 1 0.3333 0.6667 0.0267 1
Pb Pb3 1 0.3333 0.6667 0.1265 1
Pb Pb4 1 0.3333 0.6667 0.2266 1
Pb Pb5 1 0.3333 0.6667 0.3268 1
Pb Pb6 1 0.3333 0.6667 0.4267 1
Pb Pb7 1 0.3333 0.6667 0.5267 1
Pb Pb8 1 0.3333 0.6667 0.6265 1
Pb Pb9 1 0.3333 0.6667 0.7268 1
I I10 1 0.0000 0.0000 0.0018 1
I I11 1 0.0000 0.0000 0.1016 1
I I12 1 0.0000 0.0000 0.2017 1
I I13 1 0.0000 0.0000 0.3019 1
I I14 1 0.0000 0.0000 0.4018 1
I I15 1 0.0000 0.0000 0.5019 1
I I16 1 0.0000 0.0000 0.6016 1
I I17 1 0.0000 0.0000 0.7019 1
I I18 1 0.3333 0.6667 0.8019 1
I I19 1 0.3333 0.6667 0.9017 1
I I20 1 0.6667 0.3333 0.0516 1
I I21 1 0.6667 0.3333 0.1514 1
I I22 1 0.6667 0.3333 0.2515 1
I I23 1 0.6667 0.3333 0.3516 1
I I24 1 0.6667 0.3333 0.4515 1
I I25 1 0.6667 0.3333 0.5516 1
I I26 1 0.6667 0.3333 0.6514 1
I I27 1 0.6667 0.3333 0.7516 1
I I28 1 0.6667 0.3333 0.8517 1
I I29 1 0.6667 0.3333 0.9515 1
] | 2.394 | 0.002 | 0.4956 | 0.0042 |
MP | Cd4P2I3 | data_[Cd32P16I24]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.8236]
_cell_length_b [13.2195]
_cell_length_c [12.9277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Cd4P2I3]
_chemical_formula_sum '[Cd32 P16 I24]'
_cell_volume [2191.5283]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.0425 0.2140 0.5709 1
Cd Cd1 8 0.0871 0.0608 0.2916 1
Cd Cd2 8 0.0946 0.5173 0.4312 1
Cd Cd3 8 0.2025 0.5911 0.0763 1
P P4 8 0.0522 0.5466 0.9523 1
P P5 8 0.0959 0.1032 0.0979 1
I I6 8 0.0617 0.7431 0.1751 1
I I7 8 0.1824 0.0734 0.7471 1
I I8 8 0.2480 0.6788 0.4304 1
] | 1.378 | 0.026 | 0.3764 | 0.0325 |
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