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 | V3BO5 | data_[V12B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.5860]
_cell_length_b [12.7130]
_cell_length_c [3.1168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [V3BO5]
_chemical_formula_sum '[V12 B4 O20]'
_cell_volume [379.8420]
_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
[
V V0 4 0.0041 0.2208 0.5000 1
V V1 4 0.2437 0.3876 0.0000 1
V V2 2 0.0000 0.0000 0.0000 1
V V3 2 0.0000 0.5000 0.5000 1
B B4 4 0.2250 0.6403 0.0000 1
O O5 4 0.1132 0.9221 0.5000 1
O O6 4 0.1156 0.3607 0.5000 1
O O7 4 0.1297 0.1414 0.0000 1
O O8 4 0.1520 0.7354 0.0000 1
O O9 4 0.1529 0.5449 0.0000 1
] | 0.019 | 0.013 | 0.0176 | 0.0188 |
MP | YMnN2 | data_[Y16Mn16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.4277]
_cell_length_b [11.2078]
_cell_length_c [13.0174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [YMnN2]
_chemical_formula_sum '[Y16 Mn16 N32]'
_cell_volume [937.7852]
_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
[
Y Y0 8 0.0378 0.0794 0.1961 1
Y Y1 8 0.0968 0.7205 0.5511 1
Mn Mn2 8 0.1548 0.5395 0.9612 1
Mn Mn3 8 0.2307 0.6682 0.7861 1
N N4 8 0.0048 0.2301 0.7717 1
N N5 8 0.0970 0.1113 0.5158 1
N N6 8 0.1630 0.1207 0.0403 1
N N7 8 0.2288 0.5113 0.8246 1
] | 0.014 | 0.224 | 0.0138 | 0.1695 |
MP | KC | data_[K4C4]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5568]
_cell_length_b [4.3678]
_cell_length_c [7.5434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2234]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KC]
_chemical_formula_sum '[K4 C4]'
_cell_volume [235.1005]
_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 0.2415 0.7500 1
C C1 4 0.2500 0.2500 0.5000 1
] | 0.58 | 2.344 | 0.2258 | 0.7079 |
MP | Na2Te(BrO)6 | data_[Na4Te2Br12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [15.2660]
_cell_length_b [8.7054]
_cell_length_c [7.4385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2Te(BrO)6]
_chemical_formula_sum '[Na4 Te2 Br12 O12]'
_cell_volume [897.2073]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.3307 0.5000 1
Na Na1 2 0.0000 0.5402 0.0000 1
Te Te2 2 0.0000 0.0221 0.0000 1
Br Br3 4 0.1028 0.0524 0.7805 1
Br Br4 4 0.1184 0.8118 0.2344 1
Br Br5 4 0.1408 0.2473 0.2819 1
O O6 4 0.0682 0.4054 0.2925 1
O O7 4 0.1482 0.4763 0.8700 1
O O8 4 0.1520 0.5923 0.7771 1
] | 0.678 | 0.448 | 0.2493 | 0.275 |
MP | NaTi2BiO6 | data_[Na2Ti4Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [7.7018]
_cell_length_b [7.7889]
_cell_length_c [4.2308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [NaTi2BiO6]
_chemical_formula_sum '[Na2 Ti4 Bi2 O12]'
_cell_volume [253.8008]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.4350 1
Ti Ti1 4 0.2500 0.2500 0.9772 1
Bi Bi2 2 0.0000 0.5000 0.3886 1
O O3 4 0.0000 0.2493 0.0786 1
O O4 4 0.2335 0.5000 0.0628 1
O O5 4 0.2500 0.2500 0.5596 1
] | 2.362 | 0.017 | 0.4925 | 0.0232 |
MP | CuH2PbSO6 | data_[Cu2H4Pb2S2O12]
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
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7580]
_cell_length_b [5.7347]
_cell_length_c [9.9629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CuH2PbSO6]
_chemical_formula_sum '[Cu2 H4 Pb2 S2 O12]'
_cell_volume [264.1967]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
H H1 2 0.3847 0.7500 0.1319 1
H H2 2 0.4486 0.2500 0.0573 1
Pb Pb3 2 0.3192 0.2500 0.3412 1
S S4 2 0.1128 0.2500 0.6667 1
O O5 4 0.0547 0.0368 0.7445 1
O O6 2 0.0689 0.7500 0.4757 1
O O7 2 0.2681 0.2500 0.0939 1
O O8 2 0.2874 0.7500 0.0330 1
O O9 2 0.4274 0.2500 0.6670 1
] | 0.247 | 0.025 | 0.1261 | 0.0315 |
MP | K2IrCBr5O | data_[K8Ir4C4Br20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.3178]
_cell_length_b [10.6467]
_cell_length_c [7.4487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2IrCBr5O]
_chemical_formula_sum '[K8 Ir4 C4 Br20 O4]'
_cell_volume [1214.7617]
_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 0.1517 0.0012 0.6498 1
Ir Ir1 4 0.1242 0.2500 0.1998 1
C C2 4 0.0500 0.7500 0.0476 1
Br Br3 8 0.1232 0.0131 0.1947 1
Br Br4 4 0.0224 0.2500 0.4679 1
Br Br5 4 0.2221 0.2500 0.9280 1
Br Br6 4 0.2494 0.7500 0.8978 1
O O7 4 0.0137 0.2500 0.0362 1
] | 1.746 | 0.206 | 0.4256 | 0.1594 |
MP | RbY2Cl7 | data_[Rb4Y8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5809]
_cell_length_b [7.0274]
_cell_length_c [12.7338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbY2Cl7]
_chemical_formula_sum '[Rb4 Y8 Cl28]'
_cell_volume [1215.3000]
_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 0.0410 0.2500 0.8041 1
Y Y1 4 0.2371 0.2500 0.4601 1
Y Y2 4 0.2496 0.2500 0.1570 1
Cl Cl3 8 0.1236 0.0114 0.5780 1
Cl Cl4 8 0.1341 0.0090 0.0397 1
Cl Cl5 8 0.1759 0.0102 0.3067 1
Cl Cl6 4 0.1105 0.7500 0.8117 1
] | 4.392 | 0.0 | 0.6408 | 0.0 |
MP | Rb2Sn4Se9O | data_[Rb8Sn16Se36O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.7076]
_cell_length_b [12.7521]
_cell_length_c [12.6988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Rb2Sn4Se9O]
_chemical_formula_sum '[Rb8 Sn16 Se36 O4]'
_cell_volume [2219.7510]
_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 0.0626 0.5423 0.3335 1
Rb Rb1 4 0.0717 0.9397 0.7492 1
Sn Sn2 4 0.1724 0.8733 0.4116 1
Sn Sn3 4 0.1726 0.8705 0.0867 1
Sn Sn4 4 0.2322 0.1842 0.3972 1
Sn Sn5 4 0.2328 0.1826 0.1048 1
Se Se6 4 0.0688 0.8226 0.2496 1
Se Se7 4 0.0931 0.7404 0.9531 1
Se Se8 4 0.0937 0.7397 0.5444 1
Se Se9 4 0.1202 0.0497 0.4929 1
Se Se10 4 0.1219 0.0493 0.0058 1
Se Se11 4 0.1472 0.2925 0.2495 1
Se Se12 4 0.1522 0.3228 0.5514 1
Se Se13 4 0.1536 0.3178 0.9444 1
Se Se14 4 0.1994 0.5466 0.7509 1
O O15 4 0.2298 0.0938 0.7613 1
] | 0.206 | 0.26 | 0.1105 | 0.1886 |
MP | LiCu5(PO4)2 | data_[Li2Cu10P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6209]
_cell_length_b [6.2328]
_cell_length_c [10.3015]
_cell_angle_alpha [89.4850]
_cell_angle_beta [88.2730]
_cell_angle_gamma [88.1953]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCu5(PO4)2]
_chemical_formula_sum '[Li2 Cu10 P4 O16]'
_cell_volume [360.5472]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1387 0.0041 0.2534 1
Li Li1 1 0.6892 0.2443 0.7573 1
Cu Cu2 1 0.2551 0.9955 0.7707 1
Cu Cu3 1 0.3325 0.2171 0.9903 1
Cu Cu4 1 0.3656 0.7635 0.9872 1
Cu Cu5 1 0.3722 0.7343 0.5007 1
Cu Cu6 1 0.3775 0.2739 0.4889 1
Cu Cu7 1 0.6343 0.6987 0.2777 1
Cu Cu8 1 0.6483 0.7552 0.7731 1
Cu Cu9 1 0.6488 0.2875 0.2773 1
Cu Cu10 1 0.7434 0.5131 0.0162 1
Cu Cu11 1 0.7459 0.4980 0.5034 1
P P12 1 0.1572 0.4884 0.7398 1
P P13 1 0.1742 0.5050 0.2366 1
P P14 1 0.8326 0.0074 0.0034 1
P P15 1 0.8535 0.0011 0.5027 1
O O16 1 0.0821 0.0072 0.0634 1
O O17 1 0.1167 0.9973 0.5419 1
O O18 1 0.1578 0.4974 0.5894 1
O O19 1 0.1770 0.5064 0.0869 1
O O20 1 0.2829 0.6892 0.7931 1
O O21 1 0.2879 0.7138 0.2879 1
O O22 1 0.2921 0.2901 0.2882 1
O O23 1 0.3215 0.2947 0.7863 1
O O24 1 0.6855 0.2122 0.0496 1
O O25 1 0.6966 0.8132 0.0644 1
O O26 1 0.7150 0.1970 0.5680 1
O O27 1 0.7208 0.8020 0.5609 1
O O28 1 0.8317 0.0087 0.3528 1
O O29 1 0.8443 0.9974 0.8532 1
O O30 1 0.9010 0.4790 0.7967 1
O O31 1 0.9181 0.5072 0.2962 1
] | 0.654 | 0.103 | 0.2437 | 0.095 |
MP | BaLaCl5 | data_[Ba4La4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6945]
_cell_length_b [9.1193]
_cell_length_c [10.8059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaLaCl5]
_chemical_formula_sum '[Ba4 La4 Cl20]'
_cell_volume [1133.0276]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.4549 0.7500 1
La La1 4 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.0115 0.3059 0.4697 1
Cl Cl3 8 0.2365 0.0211 0.1222 1
Cl Cl4 4 0.0000 0.0969 0.7500 1
] | 4.144 | 0.068 | 0.6265 | 0.069 |
MP | KGa2Cl7 | data_[K4Ga8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.1399]
_cell_length_b [9.9644]
_cell_length_c [10.6771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KGa2Cl7]
_chemical_formula_sum '[K4 Ga8 Cl28]'
_cell_volume [1397.9642]
_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 0.0742 0.3598 0.8627 1
Ga Ga1 4 0.1292 0.8702 0.7142 1
Ga Ga2 4 0.1832 0.4336 0.4920 1
Cl Cl3 4 0.0316 0.3523 0.5168 1
Cl Cl4 4 0.0335 0.7005 0.6624 1
Cl Cl5 4 0.0403 0.0332 0.7900 1
Cl Cl6 4 0.1813 0.6112 0.3737 1
Cl Cl7 4 0.2249 0.7747 0.8778 1
Cl Cl8 4 0.2376 0.9301 0.5728 1
Cl Cl9 4 0.2386 0.9473 0.1695 1
] | 4.048 | 0.006 | 0.6207 | 0.0101 |
MP | LiSb2(PO4)3 | data_[Li4Sb8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7771]
_cell_length_b [9.0696]
_cell_length_c [15.4628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiSb2(PO4)3]
_chemical_formula_sum '[Li4 Sb8 P12 O48]'
_cell_volume [1014.0811]
_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 0.4075 0.2389 0.6927 1
Sb Sb1 4 0.1417 0.5443 0.8876 1
Sb Sb2 4 0.3480 0.5472 0.6027 1
P P3 4 0.0406 0.1060 0.1578 1
P P4 4 0.2476 0.5896 0.1411 1
P P5 4 0.4556 0.2394 0.5074 1
O O6 4 0.0137 0.7371 0.8256 1
O O7 4 0.0553 0.5020 0.7410 1
O O8 4 0.0690 0.5766 0.1408 1
O O9 4 0.1107 0.5375 0.4484 1
O O10 4 0.1842 0.6040 0.0230 1
O O11 4 0.2246 0.1154 0.1686 1
O O12 4 0.2796 0.1450 0.4329 1
O O13 4 0.3351 0.7386 0.1908 1
O O14 4 0.3760 0.6349 0.9203 1
O O15 4 0.3766 0.0395 0.6982 1
O O16 4 0.4227 0.1751 0.0818 1
O O17 4 0.4837 0.1580 0.9400 1
] | 2.105 | 0.034 | 0.4665 | 0.0402 |
MP | MoH12C2(N3O2)2 | data_[Mo2H24C4N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6353]
_cell_length_b [7.0810]
_cell_length_c [10.8124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MoH12C2(N3O2)2]
_chemical_formula_sum '[Mo2 H24 C4 N12 O8]'
_cell_volume [503.8368]
_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
[
Mo Mo0 2 0.2308 0.7500 0.2409 1
H H1 4 0.1137 0.1276 0.3318 1
H H2 4 0.1543 0.5747 0.8740 1
H H3 4 0.2394 0.5388 0.5149 1
H H4 4 0.3101 0.1276 0.1242 1
H H5 4 0.3228 0.0923 0.6514 1
H H6 4 0.3876 0.0384 0.8742 1
C C7 2 0.2101 0.2500 0.5024 1
C C8 2 0.4086 0.7500 0.8831 1
N N9 4 0.2469 0.0865 0.5635 1
N N10 4 0.3099 0.5848 0.8838 1
N N11 2 0.1291 0.2500 0.3823 1
N N12 2 0.3882 0.2500 0.1133 1
O O13 4 0.1062 0.5370 0.1807 1
O O14 2 0.2374 0.7500 0.4068 1
O O15 2 0.4896 0.7500 0.2031 1
] | 4.46 | 0.044 | 0.6446 | 0.0492 |
MP | Cr2P5O16 | data_[Cr4P10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0653]
_cell_length_b [6.7668]
_cell_length_c [18.8153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Cr2P5O16]
_chemical_formula_sum '[Cr4 P10 O32]'
_cell_volume [644.9067]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.2562 0.1803 0.4067 1
P P1 4 0.2374 0.1236 0.5779 1
P P2 4 0.2519 0.4599 0.1291 1
P P3 2 0.0000 0.2592 0.2500 1
O O4 4 0.0515 0.0539 0.9281 1
O O5 4 0.0525 0.3611 0.0815 1
O O6 4 0.1548 0.1439 0.3041 1
O O7 4 0.1988 0.4092 0.2114 1
O O8 4 0.2124 0.3078 0.6328 1
O O9 4 0.3370 0.2057 0.5075 1
O O10 4 0.4193 0.0231 0.1141 1
O O11 4 0.4594 0.4221 0.3857 1
] | 0.135 | 0.016 | 0.0808 | 0.0221 |
MP | Sr10Mg4Fe(MoO6)5 | data_[Sr20Mg8Fe2Mo10O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
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 [I4/m]
_cell_length_a [12.6207]
_cell_length_b [12.6207]
_cell_length_c [8.0407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr10Mg4Fe(MoO6)5]
_chemical_formula_sum '[Sr20 Mg8 Fe2 Mo10 O60]'
_cell_volume [1280.7342]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 16 0.0999 0.1998 0.2488 1
Sr Sr1 4 0.0000 0.5000 0.2500 1
Mg Mg2 8 0.1001 0.7005 0.0000 1
Fe Fe3 2 0.0000 0.0000 0.5000 1
Mo Mo4 8 0.1000 0.6990 0.5000 1
Mo Mo5 2 0.0000 0.0000 0.0000 1
O O6 16 0.1000 0.6997 0.2578 1
O O7 8 0.0312 0.8476 0.0000 1
O O8 8 0.0486 0.3694 0.0000 1
O O9 8 0.0510 0.3306 0.5000 1
O O10 8 0.0687 0.8529 0.5000 1
O O11 8 0.2313 0.2495 0.0000 1
O O12 4 0.0000 0.0000 0.2489 1
] | 1.88 | 0.003 | 0.4416 | 0.0058 |
MP | CdH10S2(NO2)4 | data_[Cd1H10S2N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5899]
_cell_length_b [5.9983]
_cell_length_c [7.4874]
_cell_angle_alpha [91.8883]
_cell_angle_beta [103.6464]
_cell_angle_gamma [99.5824]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH10S2(NO2)4]
_chemical_formula_sum '[Cd1 H10 S2 N4 O8]'
_cell_volume [239.8772]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
H H1 2 0.0780 0.2912 0.7181 1
H H2 2 0.1360 0.9239 0.3906 1
H H3 2 0.2291 0.5663 0.1710 1
H H4 2 0.2938 0.5981 0.4075 1
H H5 2 0.4436 0.7893 0.2872 1
S S6 2 0.3547 0.7382 0.7767 1
N N7 2 0.0819 0.8181 0.2721 1
N N8 2 0.2748 0.6808 0.2850 1
O O9 2 0.1563 0.7029 0.8836 1
O O10 2 0.3095 0.5356 0.6435 1
O O11 2 0.3354 0.9467 0.6741 1
O O12 2 0.3942 0.2431 0.0938 1
] | 4.334 | 0.084 | 0.6375 | 0.0813 |
MP | Li4Ni3O3F4 | data_[Li8Ni6O6F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [2.9424]
_cell_length_b [2.9424]
_cell_length_c [29.0601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li4Ni3O3F4]
_chemical_formula_sum '[Li8 Ni6 O6 F8]'
_cell_volume [251.5935]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.2158 1
Li Li1 4 0.0000 0.0000 0.3551 1
Ni Ni2 4 0.0000 0.0000 0.0722 1
Ni Ni3 2 0.0000 0.0000 0.5000 1
O O4 4 0.0000 0.0000 0.4268 1
O O5 2 0.0000 0.0000 0.0000 1
F F6 4 0.0000 0.0000 0.1467 1
F F7 4 0.0000 0.0000 0.2846 1
] | 2.168 | 0.04 | 0.4731 | 0.0456 |
MP | As3HO6 | data_[As12H4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [11.6287]
_cell_length_b [5.0885]
_cell_length_c [9.9762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [As3HO6]
_chemical_formula_sum '[As12 H4 O24]'
_cell_volume [563.7023]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 2 0.0495 0.0815 0.1737 1
As As1 2 0.2237 0.3698 0.4901 1
As As2 2 0.4027 0.2527 0.8323 1
As As3 2 0.5711 0.3599 0.2103 1
As As4 2 0.7640 0.1428 0.5047 1
As As5 2 0.9170 0.4467 0.7985 1
H H6 2 0.0630 0.3793 0.6382 1
H H7 2 0.5751 0.0417 0.6269 1
O O8 2 0.0440 0.2861 0.7259 1
O O9 2 0.0952 0.4981 0.5170 1
O O10 2 0.1962 0.1371 0.3606 1
O O11 2 0.2921 0.2220 0.6556 1
O O12 2 0.3240 0.3954 0.9626 1
O O13 2 0.4739 0.4346 0.3198 1
O O14 2 0.5320 0.0151 0.1975 1
O O15 2 0.6468 0.0295 0.0197 1
O O16 2 0.7231 0.3318 0.3469 1
O O17 2 0.8008 0.4037 0.6262 1
O O18 2 0.8943 0.0196 0.0053 1
O O19 2 0.9511 0.2168 0.2658 1
] | 3.046 | 0.096 | 0.5518 | 0.09 |
MP | LiCuO2 | data_[Li4Cu4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3636]
_cell_length_b [5.4497]
_cell_length_c [6.7964]
_cell_angle_alpha [99.0087]
_cell_angle_beta [101.0728]
_cell_angle_gamma [105.5130]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCuO2]
_chemical_formula_sum '[Li4 Cu4 O8]'
_cell_volume [183.2596]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.4180 0.3848 0.1295 1
Li Li1 1 0.4213 0.8960 0.1485 1
Li Li2 1 0.4740 0.2126 0.5568 1
Li Li3 1 0.5738 0.6522 0.8514 1
Cu Cu4 1 0.0356 0.4419 0.7441 1
Cu Cu5 1 0.0390 0.9428 0.7405 1
Cu Cu6 1 0.9441 0.0523 0.2589 1
Cu Cu7 1 0.9507 0.5547 0.2619 1
O O8 1 0.1945 0.8876 0.3331 1
O O9 1 0.1952 0.3772 0.3297 1
O O10 1 0.2660 0.7745 0.8586 1
O O11 1 0.2909 0.2768 0.8164 1
O O12 1 0.7009 0.2283 0.1928 1
O O13 1 0.7034 0.7167 0.1565 1
O O14 1 0.7902 0.6110 0.6652 1
O O15 1 0.8086 0.1110 0.6322 1
] | 0.174 | 0.037 | 0.0977 | 0.0429 |
MP | K3SbSe3 | data_[K12Sb4Se12]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.9806]
_cell_length_b [9.9806]
_cell_length_c [9.9806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K3SbSe3]
_chemical_formula_sum '[K12 Sb4 Se12]'
_cell_volume [994.2032]
_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 0.0783 0.9217 0.4217 1
K K1 4 0.1826 0.6826 0.8174 1
K K2 4 0.1879 0.3121 0.6879 1
Sb Sb3 4 0.0277 0.0277 0.0277 1
Se Se4 12 0.0026 0.7792 0.1024 1
] | 2.308 | 0.0 | 0.4873 | 0.0 |
MP | Li2BiF5 | data_[Li4Bi2F10]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [7.2407]
_cell_length_b [7.2407]
_cell_length_c [4.7513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Li2BiF5]
_chemical_formula_sum '[Li4 Bi2 F10]'
_cell_volume [249.1035]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.2500 1
Bi Bi1 2 0.0000 0.0000 0.0000 1
F F2 8 0.0528 0.3097 0.0000 1
F F3 2 0.0000 0.0000 0.5000 1
] | 4.06 | 0.063 | 0.6214 | 0.0651 |
MP | Rb2Zr(MoO4)3 | data_[Rb8Zr4Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.6340]
_cell_length_b [7.2022]
_cell_length_c [10.9186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Rb2Zr(MoO4)3]
_chemical_formula_sum '[Rb8 Zr4 Mo12 O48]'
_cell_volume [1486.4563]
_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 0.0838 0.0174 0.1340 1
Rb Rb1 4 0.2550 0.4702 0.9980 1
Zr Zr2 4 0.4194 0.0006 0.5611 1
Mo Mo3 4 0.0530 0.4072 0.3841 1
Mo Mo4 4 0.2884 0.0927 0.7443 1
Mo Mo5 4 0.4170 0.3840 0.3091 1
O O6 4 0.0910 0.3718 0.9181 1
O O7 4 0.1237 0.2514 0.4051 1
O O8 4 0.2128 0.2345 0.7081 1
O O9 4 0.2577 0.1359 0.2188 1
O O10 4 0.3374 0.1114 0.9148 1
O O11 4 0.3419 0.4739 0.7822 1
O O12 4 0.3433 0.1340 0.6336 1
O O13 4 0.4106 0.2402 0.1677 1
O O14 4 0.4253 0.2396 0.4527 1
O O15 4 0.4924 0.4761 0.8324 1
O O16 4 0.4992 0.1328 0.9974 1
O O17 4 0.4996 0.0964 0.7165 1
] | 3.569 | 0.009 | 0.5899 | 0.014 |
MP | Cs2Ti(PO4)2 | data_[Cs8Ti4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8204]
_cell_length_b [7.3792]
_cell_length_c [9.6471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2Ti(PO4)2]
_chemical_formula_sum '[Cs8 Ti4 P8 O32]'
_cell_volume [983.8488]
_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 0.0842 0.2500 0.1273 1
Cs Cs1 4 0.1026 0.7500 0.4085 1
Ti Ti2 4 0.2087 0.7500 0.9830 1
P P3 8 0.1537 0.0482 0.7255 1
O O4 8 0.0528 0.5145 0.6949 1
O O5 8 0.2099 0.5622 0.8352 1
O O6 8 0.2180 0.0661 0.5947 1
O O7 4 0.0977 0.7500 0.0517 1
O O8 4 0.1516 0.2500 0.7970 1
] | 3.494 | 0.003 | 0.5848 | 0.0058 |
MP | Sr2VMoO6 | data_[Sr8V4Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.9845]
_cell_length_b [7.9845]
_cell_length_c [8.0153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2VMoO6]
_chemical_formula_sum '[Sr8 V4 Mo4 O24]'
_cell_volume [510.9965]
_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
V V1 4 0.0000 0.5000 0.0000 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
Mo Mo3 2 0.0000 0.0000 0.5000 1
O O4 8 0.0000 0.2511 0.5000 1
O O5 8 0.0000 0.2626 0.0000 1
O O6 4 0.0000 0.0000 0.2591 1
O O7 4 0.0000 0.5000 0.2500 1
] | 1.21 | 0.021 | 0.3507 | 0.0275 |
MP | InSe | data_[In4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.0965]
_cell_length_b [4.0965]
_cell_length_c [18.3434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [InSe]
_chemical_formula_sum '[In4 Se4]'
_cell_volume [266.5827]
_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
[
In In0 2 0.0000 0.0000 0.4228 1
In In1 2 0.3333 0.6667 0.9229 1
Se Se2 2 0.3333 0.6667 0.6463 1
Se Se3 2 0.6667 0.3333 0.8537 1
] | 0.656 | 0.002 | 0.2442 | 0.0042 |
MP | NaNbSe2O7 | data_[Na4Nb4Se8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.3077]
_cell_length_b [7.8683]
_cell_length_c [7.5164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaNbSe2O7]
_chemical_formula_sum '[Na4 Nb4 Se8 O28]'
_cell_volume [668.7469]
_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 0.0200 0.8646 1
Nb Nb1 4 0.0000 0.4881 0.4004 1
Se Se2 8 0.2006 0.2348 0.1262 1
O O3 8 0.1250 0.3312 0.9445 1
O O4 8 0.1262 0.3272 0.3104 1
O O5 8 0.1397 0.0411 0.1222 1
O O6 4 0.0000 0.4129 0.6314 1
] | 2.907 | 0.0 | 0.5408 | 0.0 |
MP | Ba2NbN3 | data_[Ba16Nb8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.2527]
_cell_length_b [11.9524]
_cell_length_c [13.3818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3066]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2NbN3]
_chemical_formula_sum '[Ba16 Nb8 N24]'
_cell_volume [999.8216]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2408 0.1132 0.4228 1
Ba Ba1 8 0.2492 0.1980 0.8577 1
Nb Nb2 8 0.2390 0.4971 0.3341 1
N N3 8 0.1859 0.3425 0.3720 1
N N4 8 0.2224 0.0897 0.0490 1
N N5 4 0.0000 0.0051 0.2500 1
N N6 4 0.0000 0.4359 0.7500 1
] | 1.955 | 0.0 | 0.4501 | 0.0 |
MP | Li4Nb3Cr5O16 | data_[Li8Nb6Cr10O32]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4544]
_cell_length_b [5.9749]
_cell_length_c [9.7629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Nb3Cr5O16]
_chemical_formula_sum '[Li8 Nb6 Cr10 O32]'
_cell_volume [609.8169]
_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 0.1660 0.5000 0.3865 1
Li Li1 2 0.3326 0.0000 0.8970 1
Li Li2 2 0.4889 0.5000 0.9954 1
Li Li3 2 0.4946 0.5000 0.4949 1
Nb Nb4 4 0.0841 0.2714 0.7113 1
Nb Nb5 2 0.1682 0.0000 0.2115 1
Cr Cr6 4 0.4142 0.2460 0.2145 1
Cr Cr7 2 0.1713 0.5000 0.9896 1
Cr Cr8 2 0.3331 0.5000 0.7140 1
Cr Cr9 2 0.3338 0.0000 0.4807 1
O O10 4 0.0858 0.2450 0.1035 1
O O11 4 0.2390 0.2809 0.8407 1
O O12 4 0.2589 0.2192 0.3401 1
O O13 4 0.4206 0.2501 0.6013 1
O O14 2 0.0167 0.5000 0.8590 1
O O15 2 0.1670 0.0000 0.5993 1
O O16 2 0.1799 0.5000 0.5885 1
O O17 2 0.3301 0.0000 0.1032 1
O O18 2 0.3371 0.5000 0.1017 1
O O19 2 0.4789 0.0000 0.3384 1
O O20 2 0.4964 0.5000 0.8130 1
O O21 2 0.4998 0.5000 0.3121 1
] | 0.205 | 0.066 | 0.1101 | 0.0675 |
MP | NaCuTe | data_[Na2Cu2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3904]
_cell_length_b [4.3904]
_cell_length_c [7.1318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NaCuTe]
_chemical_formula_sum '[Na2 Cu2 Te2]'
_cell_volume [137.4718]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.8255 1
Cu Cu1 2 0.0000 0.0000 0.5000 1
Te Te2 2 0.0000 0.5000 0.2771 1
] | 0.632 | 0.008 | 0.2385 | 0.0128 |
MP | Bi2Se4Cl7 | data_[Bi8Se16Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.7591]
_cell_length_b [12.0946]
_cell_length_c [13.9326]
_cell_angle_alpha [75.7777]
_cell_angle_beta [86.2728]
_cell_angle_gamma [67.9007]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Bi2Se4Cl7]
_chemical_formula_sum '[Bi8 Se16 Cl28]'
_cell_volume [1627.5648]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.0016 0.1678 0.6905 1
Bi Bi1 2 0.2123 0.9528 0.0037 1
Bi Bi2 2 0.3261 0.9384 0.5102 1
Bi Bi3 2 0.3588 0.1565 0.1818 1
Se Se4 2 0.0678 0.5135 0.8042 1
Se Se5 2 0.1327 0.6033 0.9141 1
Se Se6 2 0.1447 0.6139 0.6597 1
Se Se7 2 0.2511 0.4522 0.5811 1
Se Se8 2 0.3595 0.4693 0.9174 1
Se Se9 2 0.3962 0.3047 0.7122 1
Se Se10 2 0.4100 0.5777 0.7644 1
Se Se11 2 0.4622 0.5837 0.3116 1
Cl Cl12 2 0.0191 0.9418 0.8868 1
Cl Cl13 2 0.0978 0.5987 0.3383 1
Cl Cl14 2 0.1263 0.2025 0.5291 1
Cl Cl15 2 0.1749 0.1258 0.3011 1
Cl Cl16 2 0.1759 0.9037 0.6605 1
Cl Cl17 2 0.1931 0.7582 0.1165 1
Cl Cl18 2 0.1972 0.1523 0.8007 1
Cl Cl19 2 0.2032 0.2281 0.0279 1
Cl Cl20 2 0.2349 0.7958 0.4262 1
Cl Cl21 2 0.2972 0.3849 0.1786 1
Cl Cl22 2 0.3971 0.8028 0.9112 1
Cl Cl23 2 0.4145 0.9194 0.1311 1
Cl Cl24 2 0.4686 0.0107 0.6272 1
Cl Cl25 2 0.4860 0.2717 0.4258 1
] | 1.018 | 0.0 | 0.3181 | 0.0 |
MP | Ti7Cr12O48 | data_[Ti7Cr12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0425]
_cell_length_b [10.4846]
_cell_length_c [17.4571]
_cell_angle_alpha [90.1895]
_cell_angle_beta [91.0730]
_cell_angle_gamma [90.1684]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti7Cr12O48]
_chemical_formula_sum '[Ti7 Cr12 O48]'
_cell_volume [922.7635]
_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
[
Ti Ti0 1 0.0939 0.2588 0.2520 1
Ti Ti1 1 0.2572 0.0802 0.9731 1
Ti Ti2 1 0.2855 0.9299 0.4764 1
Ti Ti3 1 0.7152 0.4326 0.5238 1
Ti Ti4 1 0.7366 0.5727 0.0194 1
Ti Ti5 1 0.7444 0.9154 0.0354 1
Ti Ti6 1 0.9253 0.7473 0.7521 1
Cr Cr7 1 0.2026 0.7557 0.9432 1
Cr Cr8 1 0.2056 0.0220 0.6570 1
Cr Cr9 1 0.2104 0.4747 0.6533 1
Cr Cr10 1 0.2625 0.2520 0.4455 1
Cr Cr11 1 0.2686 0.5273 0.1542 1
Cr Cr12 1 0.2710 0.9731 0.1604 1
Cr Cr13 1 0.7210 0.0251 0.8468 1
Cr Cr14 1 0.7342 0.4792 0.8421 1
Cr Cr15 1 0.7352 0.7516 0.5540 1
Cr Cr16 1 0.7854 0.9780 0.3457 1
Cr Cr17 1 0.7869 0.2470 0.0589 1
Cr Cr18 1 0.7940 0.5247 0.3435 1
O O19 1 0.0464 0.6078 0.3682 1
O O20 1 0.0518 0.9006 0.3847 1
O O21 1 0.0538 0.3664 0.4676 1
O O22 1 0.0600 0.2219 0.9953 1
O O23 1 0.0623 0.5064 0.0790 1
O O24 1 0.0782 0.9972 0.0689 1
O O25 1 0.0913 0.8737 0.2041 1
O O26 1 0.1095 0.8820 0.7032 1
O O27 1 0.1176 0.1167 0.4667 1
O O28 1 0.1204 0.7525 0.8453 1
O O29 1 0.1257 0.6132 0.6977 1
O O30 1 0.1289 0.6260 0.2089 1
O O31 1 0.3049 0.3820 0.2012 1
O O32 1 0.3103 0.1174 0.2041 1
O O33 1 0.3172 0.2552 0.3505 1
O O34 1 0.3590 0.3815 0.7103 1
O O35 1 0.3813 0.9889 0.5723 1
O O36 1 0.4038 0.1027 0.7112 1
O O37 1 0.4170 0.8944 0.9687 1
O O38 1 0.4286 0.5007 0.5800 1
O O39 1 0.4390 0.6386 0.9733 1
O O40 1 0.4404 0.1025 0.8794 1
O O41 1 0.4545 0.7695 0.4971 1
O O42 1 0.4646 0.4088 0.8635 1
O O43 1 0.5422 0.2702 0.5016 1
O O44 1 0.5566 0.5878 0.1205 1
O O45 1 0.5671 0.8945 0.1205 1
O O46 1 0.5671 0.0029 0.4192 1
O O47 1 0.5822 0.1065 0.0333 1
O O48 1 0.6004 0.6080 0.2907 1
O O49 1 0.6177 0.4883 0.4265 1
O O50 1 0.6313 0.3769 0.0290 1
O O51 1 0.6334 0.8886 0.2860 1
O O52 1 0.6793 0.7547 0.6472 1
O O53 1 0.6798 0.8868 0.8006 1
O O54 1 0.6895 0.6195 0.7894 1
O O55 1 0.8758 0.1148 0.3024 1
O O56 1 0.8788 0.2413 0.1518 1
O O57 1 0.8793 0.6144 0.5330 1
O O58 1 0.8825 0.3821 0.2953 1
O O59 1 0.8920 0.1192 0.7972 1
O O60 1 0.8981 0.5224 0.9291 1
O O61 1 0.9172 0.3836 0.7953 1
O O62 1 0.9188 0.7513 0.0120 1
O O63 1 0.9196 0.9899 0.9278 1
O O64 1 0.9424 0.3978 0.6143 1
O O65 1 0.9456 0.8657 0.5319 1
O O66 1 0.9563 0.1076 0.6336 1
] | 0.871 | 0.087 | 0.2904 | 0.0835 |
MP | Ga4Hg11(PCl4)4 | data_[Ga8Hg22P8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2769]
_cell_length_b [7.6565]
_cell_length_c [22.5756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ga4Hg11(PCl4)4]
_chemical_formula_sum '[Ga8 Hg22 P8 Cl32]'
_cell_volume [2254.8480]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.1308 0.5000 0.3867 1
Ga Ga1 4 0.2118 0.0000 0.1155 1
Hg Hg2 8 0.0058 0.2499 0.7800 1
Hg Hg3 4 0.0218 0.5000 0.0601 1
Hg Hg4 4 0.0389 0.0000 0.6203 1
Hg Hg5 4 0.2444 0.5000 0.2193 1
Hg Hg6 2 0.0000 0.0000 0.5000 1
P P7 4 0.0628 0.5000 0.1736 1
P P8 4 0.0751 0.0000 0.7349 1
Cl Cl9 8 0.1960 0.2679 0.3485 1
Cl Cl10 8 0.2182 0.2626 0.9140 1
Cl Cl11 4 0.0360 0.5000 0.6515 1
Cl Cl12 4 0.0445 0.0000 0.0855 1
Cl Cl13 4 0.1607 0.5000 0.4843 1
Cl Cl14 4 0.2433 0.0000 0.2153 1
] | 1.719 | 0.0 | 0.4222 | 0.0 |
MP | LiFeF3 | data_[Li14Fe14F42]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8980]
_cell_length_b [7.9095]
_cell_length_c [16.5051]
_cell_angle_alpha [91.4268]
_cell_angle_beta [96.5378]
_cell_angle_gamma [90.8681]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li14 Fe14 F42]'
_cell_volume [894.2419]
_cell_formula_units_Z [14]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1221 0.2225 0.2448 1
Li Li1 2 0.2180 0.8360 0.9672 1
Li Li2 2 0.2585 0.2925 0.4301 1
Li Li3 2 0.3202 0.9264 0.1621 1
Li Li4 2 0.3237 0.4511 0.6911 1
Li Li5 2 0.4350 0.5347 0.8786 1
Li Li6 2 0.4876 0.8435 0.3999 1
Fe Fe7 2 0.0471 0.5433 0.0995 1
Fe Fe8 2 0.0531 0.0429 0.6089 1
Fe Fe9 2 0.1639 0.6258 0.3048 1
Fe Fe10 2 0.1668 0.1419 0.8128 1
Fe Fe11 2 0.2316 0.7016 0.5118 1
Fe Fe12 2 0.2960 0.1878 0.0395 1
Fe Fe13 2 0.4093 0.8211 0.7152 1
F F14 2 0.0061 0.6810 0.9821 1
F F15 2 0.0334 0.1676 0.4784 1
F F16 2 0.0561 0.4446 0.2229 1
F F17 2 0.0765 0.9354 0.7262 1
F F18 2 0.1221 0.2731 0.6922 1
F F19 2 0.1279 0.7661 0.1906 1
F F20 2 0.1554 0.5170 0.4225 1
F F21 2 0.1682 0.0609 0.9267 1
F F22 2 0.2087 0.8568 0.3999 1
F F23 2 0.2232 0.3772 0.8794 1
F F24 2 0.2284 0.1490 0.1568 1
F F25 2 0.2503 0.6408 0.6274 1
F F26 2 0.3108 0.4913 0.0764 1
F F27 2 0.3227 0.2037 0.3309 1
F F28 2 0.3291 0.9808 0.6058 1
F F29 2 0.3554 0.9315 0.0569 1
F F30 2 0.4162 0.6060 0.7723 1
F F31 2 0.4275 0.7440 0.9268 1
F F32 2 0.4302 0.0521 0.7759 1
F F33 2 0.4491 0.6614 0.3251 1
F F34 2 0.4859 0.2735 0.5021 1
] | 2.624 | 0.077 | 0.5168 | 0.076 |
MP | NaSr2NdTi4O12 | data_[Na1Sr2Nd1Ti4O12]
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
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.5187]
_cell_length_b [5.5187]
_cell_length_c [7.8754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [NaSr2NdTi4O12]
_chemical_formula_sum '[Na1 Sr2 Nd1 Ti4 O12]'
_cell_volume [239.8491]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.0000 1
Sr Sr1 1 0.0000 0.0000 0.5000 1
Sr Sr2 1 0.5000 0.5000 0.5000 1
Nd Nd3 1 0.0000 0.0000 0.0000 1
Ti Ti4 4 0.0000 0.5000 0.2462 1
O O5 4 0.2095 0.2095 0.2393 1
O O6 4 0.2788 0.2788 0.7511 1
O O7 2 0.0000 0.5000 0.0000 1
O O8 2 0.0000 0.5000 0.5000 1
] | 1.919 | 0.016 | 0.4461 | 0.0221 |
MP | Cs2As4Pd3O14 | data_[Cs8As16Pd12O56]
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
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [16.5604]
_cell_length_b [16.5604]
_cell_length_c [6.1735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [Cs2As4Pd3O14]
_chemical_formula_sum '[Cs8 As16 Pd12 O56]'
_cell_volume [1693.0676]
_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 0.0815 0.7626 0.5275 1
As As1 8 0.0717 0.1571 0.9974 1
As As2 8 0.0820 0.3485 0.0798 1
Pd Pd3 4 0.0000 0.0000 0.2359 1
Pd Pd4 4 0.2500 0.2500 0.0000 1
Pd Pd5 2 0.0000 0.5000 0.3056 1
Pd Pd6 2 0.0000 0.5000 0.8485 1
O O7 8 0.0212 0.3775 0.2928 1
O O8 8 0.0330 0.1204 0.2368 1
O O9 8 0.0332 0.1186 0.7600 1
O O10 8 0.0344 0.2586 0.9735 1
O O11 8 0.0878 0.5889 0.8601 1
O O12 8 0.1531 0.8245 0.0045 1
O O13 8 0.1726 0.3159 0.1848 1
] | 0.334 | 0.0 | 0.156 | 0.0 |
MP | BiPS4 | data_[Bi16P16S64]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [10.8045]
_cell_length_b [11.2806]
_cell_length_c [19.8805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [BiPS4]
_chemical_formula_sum '[Bi16 P16 S64]'
_cell_volume [2423.0588]
_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
[
Bi Bi0 8 0.0000 0.2500 0.1088 1
Bi Bi1 8 0.0000 0.2500 0.3521 1
P P2 8 0.0304 0.0000 0.7500 1
P P3 8 0.2500 0.2137 0.5000 1
S S4 16 0.0736 0.0105 0.3360 1
S S5 16 0.0928 0.1114 0.5070 1
S S6 16 0.1360 0.1529 0.7464 1
S S7 16 0.2470 0.1826 0.9148 1
] | 1.509 | 0.0 | 0.3949 | 0.0 |
MP | Li3Cr(Si2O5)3 | data_[Li12Cr4Si24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mcc]
_cell_length_a [10.0926]
_cell_length_b [10.0926]
_cell_length_c [14.2473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [192]
_chemical_formula_structural [Li3Cr(Si2O5)3]
_chemical_formula_sum '[Li12 Cr4 Si24 O60]'
_cell_volume [1256.8183]
_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 6 0.0000 0.5000 0.2500 1
Li Li1 4 0.3333 0.6667 0.0000 1
Li Li2 2 0.0000 0.0000 0.2500 1
Cr Cr3 4 0.3333 0.6667 0.7500 1
Si Si4 24 0.1225 0.3585 0.3878 1
O O5 24 0.0526 0.2753 0.1352 1
O O6 24 0.1644 0.5090 0.3295 1
O O7 12 0.1476 0.4092 0.5000 1
] | 3.874 | 0.047 | 0.6099 | 0.0518 |
MP | Ba2Sr7I18 | data_[Ba2Sr7I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.7459]
_cell_length_b [11.5229]
_cell_length_c [12.0914]
_cell_angle_alpha [79.2268]
_cell_angle_beta [63.6434]
_cell_angle_gamma [83.7939]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2Sr7I18]
_chemical_formula_sum '[Ba2 Sr7 I18]'
_cell_volume [1317.3919]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.4699 0.6106 0.2195 1
Sr Sr1 2 0.1143 0.1120 0.2946 1
Sr Sr2 2 0.1835 0.2209 0.6156 1
Sr Sr3 2 0.3267 0.8245 0.8805 1
Sr Sr4 1 0.0000 0.5000 0.0000 1
I I5 2 0.0120 0.7885 0.9132 1
I I6 2 0.0574 0.3462 0.4210 1
I I7 2 0.1601 0.8441 0.1975 1
I I8 2 0.2051 0.9704 0.5135 1
I I9 2 0.2304 0.4486 0.7215 1
I I10 2 0.2917 0.5403 0.0285 1
I I11 2 0.3857 0.0989 0.7481 1
I I12 2 0.4117 0.1832 0.0536 1
I I13 2 0.4811 0.3099 0.3650 1
] | 3.419 | 0.054 | 0.5795 | 0.0577 |
MP | K4CuP6(H4O11)2 | data_[K8Cu2P12H16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
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 [8.5752]
_cell_length_b [14.5009]
_cell_length_c [8.6182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6521]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4CuP6(H4O11)2]
_chemical_formula_sum '[K8 Cu2 P12 H16 O44]'
_cell_volume [1064.4485]
_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 0.0536 0.0968 0.8250 1
K K1 4 0.3328 0.7183 0.0027 1
Cu Cu2 2 0.5000 0.0000 0.0000 1
P P3 4 0.0015 0.6652 0.2574 1
P P4 4 0.2336 0.0499 0.4332 1
P P5 4 0.3282 0.1742 0.1906 1
H H6 4 0.2597 0.5773 0.3632 1
H H7 4 0.3344 0.5169 0.2325 1
H H8 4 0.3491 0.5706 0.7156 1
H H9 4 0.4995 0.6356 0.6999 1
O O10 4 0.0626 0.6007 0.3880 1
O O11 4 0.0671 0.1038 0.3941 1
O O12 4 0.1113 0.7363 0.2064 1
O O13 4 0.1552 0.2203 0.2043 1
O O14 4 0.2290 0.5427 0.8534 1
O O15 4 0.2709 0.0538 0.6073 1
O O16 4 0.3097 0.1086 0.0549 1
O O17 4 0.3551 0.1176 0.3572 1
O O18 4 0.3617 0.5595 0.3258 1
O O19 4 0.4179 0.5968 0.6398 1
O O20 4 0.4478 0.2494 0.2034 1
] | 0.635 | 0.026 | 0.2392 | 0.0325 |
MP | Al2(ZnS2)3 | data_[Al6Zn9S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.6109]
_cell_length_b [6.6109]
_cell_length_c [18.5291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Al2(ZnS2)3]
_chemical_formula_sum '[Al6 Zn9 S18]'
_cell_volume [701.3029]
_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
[
Al Al0 3 0.0000 0.0000 0.3361 1
Al Al1 3 0.0000 0.0000 0.9992 1
Zn Zn2 9 0.0184 0.3473 0.1663 1
S S3 9 0.0024 0.3449 0.7053 1
S S4 3 0.0000 0.0000 0.2116 1
S S5 3 0.0000 0.0000 0.5474 1
S S6 3 0.0000 0.0000 0.8746 1
] | 2.752 | 0.024 | 0.5279 | 0.0305 |
MP | Sr(SO5)2 | data_[Sr12S24O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [13.0538]
_cell_length_b [13.0538]
_cell_length_c [18.3245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [Sr(SO5)2]
_chemical_formula_sum '[Sr12 S24 O120]'
_cell_volume [2704.1613]
_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
[
Sr Sr0 3 0.0011 0.9978 0.6662 1
Sr Sr1 3 0.0027 0.5006 0.6642 1
Sr Sr2 3 0.4984 0.4972 0.9953 1
Sr Sr3 3 0.4998 0.0025 0.3309 1
S S4 3 0.0370 0.1874 0.8325 1
S S5 3 0.0384 0.6886 0.8326 1
S S6 3 0.1508 0.6915 0.4953 1
S S7 3 0.1897 0.5384 0.1624 1
S S8 3 0.1928 0.1520 0.5007 1
S S9 3 0.3481 0.0402 0.1654 1
S S10 3 0.4630 0.1487 0.8292 1
S S11 3 0.5401 0.3464 0.8287 1
O O12 3 0.0087 0.3800 0.7652 1
O O13 3 0.0088 0.8809 0.7680 1
O O14 3 0.0092 0.8776 0.9014 1
O O15 3 0.0114 0.3793 0.8989 1
O O16 3 0.0945 0.8353 0.1688 1
O O17 3 0.0975 0.7658 0.4952 1
O O18 3 0.1150 0.4848 0.0970 1
O O19 3 0.1210 0.4927 0.2307 1
O O20 3 0.1227 0.3522 0.3523 1
O O21 3 0.1257 0.2754 0.3152 1
O O22 3 0.1271 0.6186 0.5618 1
O O23 3 0.1278 0.0092 0.0977 1
O O24 3 0.1305 0.6208 0.4281 1
O O25 3 0.1308 0.0173 0.2315 1
O O26 3 0.1371 0.7800 0.3110 1
O O27 3 0.1375 0.8584 0.3490 1
O O28 3 0.1414 0.3648 0.6446 1
O O29 3 0.1497 0.7786 0.0170 1
O O30 3 0.1660 0.7618 0.8360 1
O O31 3 0.2626 0.6660 0.1595 1
O O32 3 0.2669 0.0985 0.5007 1
O O33 3 0.2722 0.1487 0.9744 1
O O34 3 0.2772 0.6358 0.6833 1
O O35 3 0.2773 0.1344 0.6825 1
O O36 3 0.2788 0.6490 0.9774 1
O O37 3 0.3354 0.0933 0.8260 1
O O38 3 0.3477 0.2221 0.0160 1
O O39 3 0.3591 0.1345 0.6487 1
O O40 3 0.3656 0.2247 0.3102 1
O O41 3 0.3704 0.1510 0.3501 1
O O42 3 0.3790 0.3728 0.4306 1
O O43 3 0.3870 0.3711 0.5642 1
O O44 3 0.4027 0.1678 0.1661 1
O O45 3 0.4888 0.3660 0.7616 1
O O46 3 0.4904 0.3695 0.8952 1
O O47 3 0.5085 0.1265 0.8978 1
O O48 3 0.5178 0.1289 0.7640 1
O O49 3 0.5986 0.2663 0.4950 1
O O50 3 0.6302 0.2804 0.3120 1
O O51 3 0.6342 0.3591 0.3514 1
] | 1.239 | 0.447 | 0.3553 | 0.2746 |
MP | Ca(HO)2 | data_[Ca1H2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6196]
_cell_length_b [3.6196]
_cell_length_c [4.9339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca(HO)2]
_chemical_formula_sum '[Ca1 H2 O2]'
_cell_volume [55.9824]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
H H1 2 0.3333 0.6667 0.4309 1
O O2 2 0.3333 0.6667 0.2334 1
] | 4.112 | 0.0 | 0.6245 | 0.0 |
MP | Li3SbS3 | data_[Li12Sb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.1542]
_cell_length_b [11.9248]
_cell_length_c [12.7305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3SbS3]
_chemical_formula_sum '[Li12 Sb4 S12]'
_cell_volume [603.3694]
_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 0.1097 0.5495 0.6133 1
Li Li1 4 0.1856 0.0267 0.6254 1
Li Li2 4 0.4255 0.2233 0.9827 1
Sb Sb3 4 0.4779 0.1934 0.2488 1
S S4 4 0.0176 0.1548 0.0755 1
S S5 4 0.3180 0.1184 0.8032 1
S S6 4 0.3378 0.0871 0.3975 1
] | 2.368 | 0.061 | 0.4931 | 0.0635 |
MP | CuClO | data_[Cu16Cl16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [10.9734]
_cell_length_b [6.6857]
_cell_length_c [12.8317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CuClO]
_chemical_formula_sum '[Cu16 Cl16 O16]'
_cell_volume [941.4019]
_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
[
Cu Cu0 4 0.0396 0.9739 0.9897 1
Cu Cu1 4 0.0594 0.4718 0.0126 1
Cu Cu2 4 0.1750 0.6983 0.5360 1
Cu Cu3 4 0.2240 0.3042 0.4625 1
Cl Cl4 4 0.0274 0.2632 0.6919 1
Cl Cl5 4 0.1199 0.0704 0.3830 1
Cl Cl6 4 0.1565 0.2551 0.8042 1
Cl Cl7 4 0.2197 0.4268 0.1193 1
O O8 4 0.0129 0.7822 0.5449 1
O O9 4 0.0992 0.4940 0.4607 1
O O10 4 0.1125 0.7174 0.9606 1
O O11 4 0.2003 0.0128 0.0346 1
] | 0.047 | 0.02 | 0.0359 | 0.0264 |
MP | NaFeAsO4F | data_[Na4Fe4As4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.8368]
_cell_length_b [8.8509]
_cell_length_c [7.4813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaFeAsO4F]
_chemical_formula_sum '[Na4 Fe4 As4 O16 F4]'
_cell_volume [407.1854]
_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 0.3315 0.2500 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
As As2 4 0.0000 0.3147 0.7500 1
O O3 8 0.1073 0.2067 0.6219 1
O O4 8 0.1914 0.4354 0.9150 1
F F5 4 0.0000 0.0770 0.2500 1
] | 1.589 | 0.0 | 0.4056 | 0.0 |
MP | Sr2TlI5 | data_[Sr8Tl4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0526]
_cell_length_b [9.1395]
_cell_length_c [14.3688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2TlI5]
_chemical_formula_sum '[Sr8 Tl4 I20]'
_cell_volume [1320.1484]
_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 0.0021 0.0226 0.6809 1
Sr Sr1 4 0.2489 0.0799 0.9926 1
Tl Tl2 4 0.4885 0.0133 0.6801 1
I I3 4 0.0450 0.6629 0.5954 1
I I4 4 0.2207 0.0412 0.4975 1
I I5 4 0.2234 0.6628 0.3155 1
I I6 4 0.2314 0.1941 0.2182 1
I I7 4 0.4602 0.6650 0.5902 1
] | 3.325 | 0.013 | 0.5728 | 0.0188 |
MP | SrBrO5 | data_[Sr2Br2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6881]
_cell_length_b [7.6624]
_cell_length_c [7.8166]
_cell_angle_alpha [117.3987]
_cell_angle_beta [103.8203]
_cell_angle_gamma [93.7941]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrBrO5]
_chemical_formula_sum '[Sr2 Br2 O10]'
_cell_volume [236.9715]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.1803 0.0871 0.3507 1
Br Br1 2 0.1858 0.5526 0.3168 1
O O2 2 0.2103 0.1764 0.0485 1
O O3 2 0.2531 0.8263 0.5064 1
O O4 2 0.2830 0.2082 0.7683 1
O O5 2 0.4498 0.7760 0.1276 1
O O6 2 0.4994 0.2010 0.0816 1
] | 0.417 | 0.325 | 0.1817 | 0.2208 |
MP | RbClO4 | data_[Rb4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1114]
_cell_length_b [7.1151]
_cell_length_c [5.5604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbClO4]
_chemical_formula_sum '[Rb4 Cl4 O16]'
_cell_volume [281.3443]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2444 0.2500 1
Cl Cl1 4 0.0000 0.2478 0.7500 1
O O2 8 0.1253 0.1211 0.6220 1
O O3 8 0.1272 0.3736 0.8806 1
] | 5.191 | 0.554 | 0.6825 | 0.3162 |
MP | CsMgAlF6 | data_[Cs4Mg4Al4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1721]
_cell_length_b [7.2972]
_cell_length_c [10.1979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsMgAlF6]
_chemical_formula_sum '[Cs4 Mg4 Al4 F24]'
_cell_volume [533.7209]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2500 0.1278 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.2500 0.2500 0.7500 1
F F3 16 0.2020 0.0732 0.6293 1
F F4 4 0.0000 0.2500 0.4248 1
F F5 4 0.0000 0.2500 0.8033 1
] | 6.848 | 0.0 | 0.7527 | 0.0 |
MP | CsOsNO3 | data_[Cs4Os4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6137]
_cell_length_b [7.4652]
_cell_length_c [8.3062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsOsNO3]
_chemical_formula_sum '[Cs4 Os4 N4 O12]'
_cell_volume [534.1114]
_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 0.1311 0.2500 0.3468 1
Os Os1 4 0.1199 0.2500 0.8435 1
N N2 4 0.2141 0.7500 0.4551 1
O O3 8 0.1210 0.0556 0.7221 1
O O4 4 0.0382 0.7500 0.0217 1
] | 2.903 | 0.0 | 0.5404 | 0.0 |
MP | K2Th(MoO4)3 | data_[K8Th4Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Th 1.3000 1.8000 1.0800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.1153]
_cell_length_b [12.3592]
_cell_length_c [5.4656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Th(MoO4)3]
_chemical_formula_sum '[K8 Th4 Mo12 O48]'
_cell_volume [1182.1185]
_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 0.1671 0.1232 0.9122 1
Th Th1 4 0.0000 0.3720 0.7500 1
Mo Mo2 8 0.1532 0.3896 0.3895 1
Mo Mo3 4 0.0000 0.1440 0.2500 1
O O4 8 0.0400 0.2283 0.0344 1
O O5 8 0.0717 0.4587 0.1445 1
O O6 8 0.0739 0.0620 0.4271 1
O O7 8 0.1075 0.3160 0.6029 1
O O8 8 0.2024 0.2975 0.2471 1
O O9 8 0.2207 0.4749 0.5877 1
] | 3.633 | 0.011 | 0.5942 | 0.0164 |
MP | K3Al2As3 | data_[K6Al4As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6641]
_cell_length_b [6.0766]
_cell_length_c [10.5852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3Al2As3]
_chemical_formula_sum '[K6 Al4 As6]'
_cell_volume [462.7997]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.1265 0.7500 0.0776 1
K K1 2 0.4329 0.2500 0.5730 1
K K2 2 0.4764 0.7500 0.8504 1
Al Al3 4 0.0280 0.5005 0.6572 1
As As4 2 0.1539 0.2500 0.2519 1
As As5 2 0.1883 0.7500 0.5294 1
As As6 2 0.2534 0.2500 0.8182 1
] | 1.186 | 0.0 | 0.3468 | 0.0 |
MP | ZnAgPO4 | data_[Zn4Ag4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2409]
_cell_length_b [10.5706]
_cell_length_c [9.0662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnAgPO4]
_chemical_formula_sum '[Zn4 Ag4 P4 O16]'
_cell_volume [412.0093]
_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 0.3347 0.6592 0.0254 1
Ag Ag1 4 0.1806 0.1079 0.9787 1
P P2 4 0.3991 0.1048 0.7086 1
O O3 4 0.0856 0.1218 0.6890 1
O O4 4 0.3381 0.6679 0.6110 1
O O5 4 0.3688 0.1641 0.5433 1
O O6 4 0.4873 0.5384 0.2256 1
] | 1.738 | 0.0 | 0.4246 | 0.0 |
MP | Cs3(Na13In24)2 | data_[Cs6Na52In96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [16.5294]
_cell_length_b [16.5294]
_cell_length_c [16.5294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Cs3(Na13In24)2]
_chemical_formula_sum '[Cs6 Na52 In96]'
_cell_volume [4516.1919]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.0000 0.0000 0.5000 1
Na Na1 24 0.0000 0.1365 0.2953 1
Na Na2 16 0.1890 0.1890 0.1890 1
Na Na3 6 0.0000 0.2500 0.5000 1
Na Na4 6 0.0000 0.5000 0.2500 1
In In5 48 0.0952 0.3296 0.3320 1
In In6 24 0.0000 0.1536 0.0925 1
In In7 24 0.0000 0.3177 0.1644 1
] | 0.016 | 0.0 | 0.0153 | 0.0 |
MP | LiSb2P5O18 | data_[Li2Sb4P10O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6090]
_cell_length_b [9.7246]
_cell_length_c [10.2032]
_cell_angle_alpha [95.1167]
_cell_angle_beta [93.2810]
_cell_angle_gamma [92.9042]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiSb2P5O18]
_chemical_formula_sum '[Li2 Sb4 P10 O36]'
_cell_volume [651.0495]
_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 0.1120 0.1865 0.6948 1
Sb Sb1 2 0.2374 0.3445 0.4123 1
Sb Sb2 2 0.3394 0.7734 0.9584 1
P P3 2 0.1642 0.2749 0.0941 1
P P4 2 0.1776 0.5738 0.1836 1
P P5 2 0.2112 0.0112 0.4122 1
P P6 2 0.2744 0.5984 0.6478 1
P P7 2 0.4779 0.0320 0.7865 1
O O8 2 0.0037 0.6609 0.2029 1
O O9 2 0.0324 0.8057 0.9615 1
O O10 2 0.0350 0.9830 0.3148 1
O O11 2 0.0753 0.6629 0.6057 1
O O12 2 0.1030 0.4302 0.0957 1
O O13 2 0.2162 0.1689 0.4904 1
O O14 2 0.2267 0.2437 0.2344 1
O O15 2 0.2484 0.4395 0.5972 1
O O16 2 0.2600 0.9149 0.5125 1
O O17 2 0.2790 0.5237 0.3132 1
O O18 2 0.3147 0.6143 0.8020 1
O O19 2 0.3377 0.9055 0.8235 1
O O20 2 0.3416 0.6316 0.0930 1
O O21 2 0.3486 0.2462 0.0133 1
O O22 2 0.3580 0.9332 0.0931 1
O O23 2 0.3723 0.1554 0.7541 1
O O24 2 0.4073 0.0396 0.3258 1
O O25 2 0.4550 0.6611 0.5783 1
] | 0.039 | 0.07 | 0.031 | 0.0706 |
MP | Cr3Pb5ClO12 | data_[Cr6Pb10Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.4152]
_cell_length_b [10.4152]
_cell_length_c [7.3800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Cr3Pb5ClO12]
_chemical_formula_sum '[Cr6 Pb10 Cl2 O24]'
_cell_volume [693.3035]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 6 0.0272 0.6175 0.2500 1
Pb Pb1 6 0.0140 0.2568 0.2500 1
Pb Pb2 4 0.3333 0.6667 0.5071 1
Cl Cl3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0908 0.7317 0.0633 1
O O5 6 0.1248 0.5210 0.2500 1
O O6 6 0.1643 0.4895 0.7500 1
] | 0.585 | 0.055 | 0.2271 | 0.0585 |
MP | Cu2S | data_[Cu8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1059]
_cell_length_b [5.9299]
_cell_length_c [5.6279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu2S]
_chemical_formula_sum '[Cu8 S4]'
_cell_volume [303.8752]
_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 0.2500 0.2500 0.5000 1
Cu Cu1 2 0.0000 0.5000 0.0000 1
Cu Cu2 2 0.0000 0.5000 0.5000 1
S S3 4 0.1825 0.5000 0.2449 1
] | 1.216 | 0.062 | 0.3516 | 0.0643 |
MP | RbP2WO8 | data_[Rb4P8W4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2040]
_cell_length_b [12.2101]
_cell_length_c [12.9320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbP2WO8]
_chemical_formula_sum '[Rb4 P8 W4 O32]'
_cell_volume [756.9656]
_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 0.2986 0.6227 0.0387 1
P P1 4 0.3831 0.5712 0.6270 1
P P2 4 0.3975 0.2049 0.6649 1
W W3 4 0.0882 0.6079 0.3293 1
O O4 4 0.0184 0.1060 0.3174 1
O O5 4 0.1170 0.2486 0.1610 1
O O6 4 0.2096 0.6104 0.5088 1
O O7 4 0.2412 0.0145 0.1723 1
O O8 4 0.3240 0.0335 0.8595 1
O O9 4 0.3583 0.1030 0.5966 1
O O10 4 0.4223 0.6810 0.7012 1
O O11 4 0.4345 0.7044 0.3630 1
] | 3.485 | 0.0 | 0.5841 | 0.0 |
MP | LiMn2TeO6 | data_[Li2Mn4Te2O12]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1397]
_cell_length_b [5.1836]
_cell_length_c [8.7133]
_cell_angle_alpha [89.9989]
_cell_angle_beta [92.1944]
_cell_angle_gamma [91.3294]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2TeO6]
_chemical_formula_sum '[Li2 Mn4 Te2 O12]'
_cell_volume [231.9076]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5098 0.5013 0.9058 1
Li Li1 1 0.5673 0.8934 0.1892 1
Mn Mn2 1 0.0107 0.4695 0.7618 1
Mn Mn3 1 0.0168 0.0129 0.3942 1
Mn Mn4 1 0.0193 0.5035 0.1808 1
Mn Mn5 1 0.5103 0.9920 0.6872 1
Te Te6 1 0.0123 0.9948 0.9935 1
Te Te7 1 0.5152 0.5033 0.4904 1
O O8 1 0.2059 0.8298 0.1705 1
O O9 1 0.2128 0.3094 0.9855 1
O O10 1 0.2160 0.8175 0.8478 1
O O11 1 0.2700 0.3530 0.3380 1
O O12 1 0.2993 0.8068 0.5213 1
O O13 1 0.3179 0.3120 0.6512 1
O O14 1 0.6984 0.6740 0.6742 1
O O15 1 0.7382 0.6803 0.3485 1
O O16 1 0.7458 0.2208 0.5179 1
O O17 1 0.7639 0.1514 0.8459 1
O O18 1 0.7849 0.6923 0.0249 1
O O19 1 0.8350 0.1695 0.1658 1
] | 0.012 | 0.0 | 0.0122 | 0.0 |
MP | CsTmP4(H2O3)6 | data_[Cs4Tm4P16H48O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tm 1.2500 1.7500 1.0950
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 [8.7350]
_cell_length_b [12.4574]
_cell_length_c [15.1591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsTmP4(H2O3)6]
_chemical_formula_sum '[Cs4 Tm4 P16 H48 O72]'
_cell_volume [1649.1348]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.4633 0.2500 1
Tm Tm1 4 0.0000 0.1058 0.2500 1
P P2 8 0.1238 0.0864 0.5863 1
P P3 8 0.2055 0.0382 0.9261 1
H H4 8 0.0296 0.3002 0.6097 1
H H5 8 0.0482 0.2720 0.1072 1
H H6 8 0.0930 0.3651 0.9461 1
H H7 8 0.1339 0.2544 0.3886 1
H H8 8 0.1904 0.3156 0.8176 1
H H9 8 0.2212 0.2568 0.7245 1
O O10 8 0.0329 0.2278 0.3670 1
O O11 8 0.0492 0.0999 0.9527 1
O O12 8 0.0536 0.3532 0.8851 1
O O13 8 0.1338 0.0038 0.1519 1
O O14 8 0.1628 0.3869 0.0588 1
O O15 8 0.1782 0.1960 0.6149 1
O O16 8 0.1833 0.0140 0.3374 1
O O17 8 0.2178 0.0569 0.4998 1
O O18 8 0.2294 0.2032 0.2268 1
] | 5.606 | 0.036 | 0.7019 | 0.042 |
MP | CsNd(SeO6)2 | data_[Cs4Nd4Se8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nd 1.1400 1.8500 1.2765
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6056]
_cell_length_b [18.2704]
_cell_length_c [10.1526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsNd(SeO6)2]
_chemical_formula_sum '[Cs4 Nd4 Se8 O48]'
_cell_volume [1225.2904]
_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 0.1632 0.6833 0.3401 1
Nd Nd1 4 0.3753 0.1274 0.7868 1
Se Se2 4 0.1735 0.5586 0.6995 1
Se Se3 4 0.3955 0.2097 0.4235 1
O O4 4 0.0068 0.1248 0.7976 1
O O5 4 0.0548 0.0227 0.1998 1
O O6 4 0.1839 0.2439 0.8719 1
O O7 4 0.1956 0.1379 0.9918 1
O O8 4 0.2310 0.5391 0.0786 1
O O9 4 0.2704 0.5057 0.3321 1
O O10 4 0.2729 0.0266 0.5708 1
O O11 4 0.3237 0.5758 0.8292 1
O O12 4 0.3337 0.5701 0.5728 1
O O13 4 0.3760 0.1943 0.5859 1
O O14 4 0.4238 0.7259 0.6049 1
O O15 4 0.4300 0.1361 0.3342 1
] | 0.816 | 0.478 | 0.2793 | 0.2871 |
MP | K2Be2PbF8 | data_[K6Be6Pb3F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5282]
_cell_length_b [5.5282]
_cell_length_c [20.7883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Be2PbF8]
_chemical_formula_sum '[K6 Be6 Pb3 F24]'
_cell_volume [550.1894]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.2032 1
Be Be1 6 0.0000 0.0000 0.4018 1
Pb Pb2 3 0.0000 0.0000 0.0000 1
F F3 18 0.0228 0.5114 0.2397 1
F F4 6 0.0000 0.0000 0.3274 1
] | 5.547 | 0.003 | 0.6992 | 0.0058 |
MP | VZn2IO7 | data_[V2Zn4I2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.3461]
_cell_length_b [10.1810]
_cell_length_c [5.6072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [VZn2IO7]
_chemical_formula_sum '[V2 Zn4 I2 O14]'
_cell_volume [299.0374]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.7409 0.3560 0.3938 1
Zn Zn1 2 0.2384 0.4388 0.9139 1
Zn Zn2 2 0.6056 0.1346 0.8649 1
I I3 2 0.1786 0.1305 0.1835 1
O O4 2 0.0130 0.4380 0.5599 1
O O5 2 0.2843 0.2422 0.9550 1
O O6 2 0.4436 0.0181 0.1360 1
O O7 2 0.4923 0.4621 0.2612 1
O O8 2 0.6247 0.2479 0.5755 1
O O9 2 0.8376 0.2652 0.1558 1
O O10 2 0.9443 0.0377 0.9617 1
] | 2.746 | 0.002 | 0.5274 | 0.0042 |
MP | Na2InBi | data_[Na4In2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.8125]
_cell_length_b [12.9161]
_cell_length_c [18.2336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na2InBi]
_chemical_formula_sum '[Na4 In2 Bi2]'
_cell_volume [3017.4302]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2480 0.5000 0.5000 1
In In1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.5000 0.5000 1
] | 0.054 | 1.181 | 0.04 | 0.499 |
MP | Na4Zr2(SiO4)3 | data_[Na24Zr12Si18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.3263]
_cell_length_b [9.3263]
_cell_length_c [22.3786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Na4Zr2(SiO4)3]
_chemical_formula_sum '[Na24 Zr12 Si18 O72]'
_cell_volume [1685.6989]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 18 0.0000 0.3678 0.2500 1
Na Na1 6 0.0000 0.0000 0.0000 1
Zr Zr2 12 0.0000 0.0000 0.3535 1
Si Si3 18 0.0000 0.2970 0.7500 1
O O4 36 0.0140 0.2006 0.6907 1
O O5 36 0.0187 0.1854 0.4163 1
] | 4.321 | 0.0 | 0.6368 | 0.0 |
MP | Y4TiSi2(O3F2)3 | data_[Y16Ti4Si8O36F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [15.0372]
_cell_length_b [10.7040]
_cell_length_c [7.1252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Y4TiSi2(O3F2)3]
_chemical_formula_sum '[Y16 Ti4 Si8 O36 F24]'
_cell_volume [1146.8641]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.1306 0.2062 0.7500 1
Y Y1 8 0.1465 0.4359 0.2500 1
Ti Ti2 4 0.0000 0.0000 0.0000 1
Si Si3 8 0.1569 0.1204 0.2500 1
O O4 16 0.0943 0.1266 0.0570 1
O O5 8 0.2087 0.0143 0.7500 1
O O6 8 0.2185 0.2472 0.2500 1
O O7 4 0.0000 0.0616 0.7500 1
F F8 16 0.1418 0.3870 0.5614 1
F F9 4 0.0000 0.3009 0.7500 1
F F10 4 0.0000 0.4159 0.2500 1
] | 2.717 | 0.0 | 0.5249 | 0.0 |
MP | Na2CoCSO7 | data_[Na4Co2C2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
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/m]
_cell_length_a [5.2796]
_cell_length_b [6.7486]
_cell_length_c [9.0675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2CoCSO7]
_chemical_formula_sum '[Na4 Co2 C2 S2 O14]'
_cell_volume [322.8829]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2667 0.0038 0.2128 1
Co Co1 2 0.2747 0.7500 0.6446 1
C C2 2 0.2257 0.7500 0.9165 1
S S3 2 0.2221 0.2500 0.5774 1
O O4 4 0.3025 0.0708 0.6628 1
O O5 2 0.0334 0.7500 0.8191 1
O O6 2 0.0626 0.7500 0.4439 1
O O7 2 0.1952 0.7500 0.0545 1
O O8 2 0.3374 0.2500 0.4297 1
O O9 2 0.4480 0.7500 0.8560 1
] | 2.241 | 0.034 | 0.4806 | 0.0402 |
MP | LiMn(PO3)4 | data_[Li8Mn8P32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [9.5704]
_cell_length_b [11.3635]
_cell_length_c [18.1138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [LiMn(PO3)4]
_chemical_formula_sum '[Li8 Mn8 P32 O96]'
_cell_volume [1969.9353]
_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 0.1517 0.0528 0.3555 1
Mn Mn1 8 0.2289 0.1944 0.6160 1
P P2 8 0.0431 0.2553 0.9915 1
P P3 8 0.0958 0.1379 0.8478 1
P P4 8 0.2100 0.4502 0.6911 1
P P5 4 0.0000 0.3778 0.2500 1
P P6 4 0.1443 0.5000 0.0000 1
O O7 8 0.0413 0.3971 0.9779 1
O O8 8 0.0591 0.1017 0.6443 1
O O9 8 0.0755 0.4667 0.3091 1
O O10 8 0.1038 0.2125 0.5098 1
O O11 8 0.1049 0.3154 0.2032 1
O O12 8 0.1220 0.2297 0.0619 1
O O13 8 0.1341 0.2103 0.9235 1
O O14 8 0.1472 0.2012 0.7834 1
O O15 8 0.1587 0.3447 0.6463 1
O O16 8 0.1797 0.0160 0.8641 1
O O17 8 0.2253 0.4654 0.0690 1
O O18 8 0.2290 0.0658 0.2651 1
] | 0.972 | 0.072 | 0.3097 | 0.0722 |
MP | PrEuCuS3 | data_[Pr4Eu4Cu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Eu 1.2000 1.8500 1.1985
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0932]
_cell_length_b [4.0486]
_cell_length_c [15.7864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrEuCuS3]
_chemical_formula_sum '[Pr4 Eu4 Cu4 S12]'
_cell_volume [517.2570]
_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 0.2487 0.7500 0.5406 1
Eu Eu1 4 0.0876 0.2500 0.7837 1
Cu Cu2 4 0.1172 0.2500 0.3667 1
S S3 4 0.0100 0.2500 0.5977 1
S S4 4 0.1210 0.7500 0.9315 1
S S5 4 0.1798 0.2500 0.2201 1
] | 0.016 | 0.01 | 0.0153 | 0.0152 |
MP | NaCa2B9(H2O5)4 | data_[Na4Ca8B36H32O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
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 [11.6114]
_cell_length_b [12.6871]
_cell_length_c [10.6292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaCa2B9(H2O5)4]
_chemical_formula_sum '[Na4 Ca8 B36 H32 O80]'
_cell_volume [1545.3759]
_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 0.4992 0.6485 0.4680 1
Ca Ca1 4 0.1318 0.6285 0.9692 1
Ca Ca2 4 0.3460 0.1012 0.3652 1
B B3 4 0.0536 0.0210 0.8275 1
B B4 4 0.0634 0.0863 0.3403 1
B B5 4 0.0928 0.6696 0.2970 1
B B6 4 0.1119 0.2184 0.1804 1
B B7 4 0.2943 0.7106 0.2566 1
B B8 4 0.3115 0.2291 0.6061 1
B B9 4 0.3909 0.6196 0.0973 1
B B10 4 0.4299 0.0688 0.6869 1
B B11 4 0.4994 0.2385 0.7720 1
H H12 4 0.0268 0.1712 0.8699 1
H H13 4 0.1439 0.1142 0.5301 1
H H14 4 0.2155 0.5295 0.6396 1
H H15 4 0.2314 0.1897 0.9482 1
H H16 4 0.2675 0.5421 0.4202 1
H H17 4 0.3481 0.5611 0.6625 1
H H18 4 0.3531 0.0511 0.9176 1
H H19 4 0.3707 0.6386 0.9037 1
O O20 4 0.0074 0.7337 0.3589 1
O O21 4 0.0358 0.5184 0.7745 1
O O22 4 0.0424 0.6499 0.1631 1
O O23 4 0.0816 0.1137 0.8959 1
O O24 4 0.1174 0.0565 0.4690 1
O O25 4 0.1190 0.5670 0.3669 1
O O26 4 0.1491 0.1436 0.2727 1
O O27 4 0.1886 0.2194 0.6295 1
O O28 4 0.1997 0.7332 0.3161 1
O O29 4 0.2821 0.6477 0.1497 1
O O30 4 0.2854 0.5319 0.7037 1
O O31 4 0.3074 0.2223 0.9774 1
O O32 4 0.3500 0.5854 0.9645 1
O O33 4 0.3510 0.5219 0.4461 1
O O34 4 0.3546 0.1193 0.5927 1
O O35 4 0.3918 0.2144 0.2020 1
O O36 4 0.4014 0.7476 0.8062 1
O O37 4 0.4566 0.5353 0.1754 1
O O38 4 0.4698 0.7094 0.1048 1
O O39 4 0.4853 0.1236 0.7924 1
] | 5.343 | 0.008 | 0.6898 | 0.0128 |
MP | LiMnB2O5 | data_[Li4Mn4B8O20]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8928]
_cell_length_b [9.3051]
_cell_length_c [6.0530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMnB2O5]
_chemical_formula_sum '[Li4 Mn4 B8 O20]'
_cell_volume [375.9668]
_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 0.2116 0.5620 0.6659 1
Mn Mn1 4 0.2408 0.1748 0.7789 1
B B2 4 0.0923 0.6210 0.1796 1
B B3 4 0.4568 0.5891 0.2372 1
O O4 4 0.0637 0.2098 0.4141 1
O O5 4 0.0699 0.0051 0.7884 1
O O6 4 0.2807 0.6697 0.1620 1
O O7 4 0.3609 0.1537 0.1863 1
O O8 4 0.4596 0.0577 0.7429 1
] | 1.602 | 0.044 | 0.4073 | 0.0492 |
MP | LiLaSO | data_[Li2La2S2O2]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0214]
_cell_length_b [4.0214]
_cell_length_c [8.7721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LiLaSO]
_chemical_formula_sum '[Li2 La2 S2 O2]'
_cell_volume [141.8602]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
La La1 2 0.0000 0.5000 0.8582 1
S S2 2 0.0000 0.5000 0.3388 1
O O3 2 0.0000 0.0000 0.0000 1
] | 3.167 | 0.008 | 0.5611 | 0.0128 |
MP | Pr2Au5F21 | data_[Pr8Au20F84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [8.4568]
_cell_length_b [8.4568]
_cell_length_c [26.3404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Pr2Au5F21]
_chemical_formula_sum '[Pr8 Au20 F84]'
_cell_volume [1883.7943]
_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 8 0.0513 0.5715 0.7520 1
Au Au1 8 0.0953 0.8566 0.4056 1
Au Au2 8 0.1785 0.7954 0.6109 1
Au Au3 4 0.0648 0.9352 0.2500 1
F F4 8 0.0260 0.1436 0.6421 1
F F5 8 0.0383 0.6894 0.4547 1
F F6 8 0.0497 0.6813 0.5602 1
F F7 8 0.0644 0.6819 0.6645 1
F F8 8 0.0653 0.7031 0.2523 1
F F9 8 0.0694 0.1683 0.2501 1
F F10 8 0.0815 0.6992 0.8390 1
F F11 8 0.0869 0.1981 0.8648 1
F F12 8 0.0873 0.7203 0.0512 1
F F13 8 0.0904 0.7161 0.9450 1
F F14 4 0.2224 0.2224 0.5000 1
] | 1.651 | 0.0 | 0.4137 | 0.0 |
MP | CsLi3Cl4 | data_[Cs4Li12Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.7794]
_cell_length_b [30.9728]
_cell_length_c [5.0776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsLi3Cl4]
_chemical_formula_sum '[Cs4 Li12 Cl16]'
_cell_volume [751.6460]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3484 0.7500 1
Li Li1 4 0.0000 0.0677 0.7500 1
Li Li2 4 0.0000 0.2255 0.7500 1
Li Li3 4 0.0000 0.4692 0.7500 1
Cl Cl4 4 0.0000 0.0546 0.2500 1
Cl Cl5 4 0.0000 0.1480 0.7500 1
Cl Cl6 4 0.0000 0.2481 0.2500 1
Cl Cl7 4 0.0000 0.4537 0.2500 1
] | 5.448 | 0.028 | 0.6947 | 0.0345 |
MP | SrAl3P2(HO2)7 | data_[Sr3Al9P6H21O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
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 [R3m]
_cell_length_a [7.1763]
_cell_length_b [7.1763]
_cell_length_c [16.3315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SrAl3P2(HO2)7]
_chemical_formula_sum '[Sr3 Al9 P6 H21 O42]'
_cell_volume [728.3884]
_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 0.0003 1
Al Al1 9 0.0041 0.5020 0.5000 1
P P2 3 0.0000 0.0000 0.3054 1
P P3 3 0.0000 0.0000 0.6901 1
H H4 9 0.0609 0.5305 0.2256 1
H H5 9 0.1879 0.3757 0.1051 1
H H6 3 0.0000 0.0000 0.4626 1
O O7 9 0.0896 0.5448 0.8039 1
O O8 9 0.0976 0.5488 0.3898 1
O O9 9 0.2083 0.4165 0.5322 1
O O10 9 0.2152 0.7848 0.9456 1
O O11 3 0.0000 0.0000 0.4029 1
O O12 3 0.0000 0.0000 0.5955 1
] | 5.076 | 0.04 | 0.6769 | 0.0456 |
MP | Tl3Cu4As8Pb3S20 | data_[Tl3Cu4As8Pb3S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7774]
_cell_length_b [9.4351]
_cell_length_c [14.3893]
_cell_angle_alpha [75.2123]
_cell_angle_beta [77.5741]
_cell_angle_gamma [70.4950]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl3Cu4As8Pb3S20]
_chemical_formula_sum '[Tl3 Cu4 As8 Pb3 S20]'
_cell_volume [952.4924]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.1182 0.2904 0.5888 1
Tl Tl1 1 0.3923 0.2260 0.9132 1
Tl Tl2 1 0.5034 0.1923 0.2218 1
Cu Cu3 1 0.0323 0.9647 0.0996 1
Cu Cu4 1 0.4797 0.5258 0.3972 1
Cu Cu5 1 0.5222 0.4596 0.6014 1
Cu Cu6 1 0.9562 0.0432 0.9045 1
As As7 1 0.1120 0.6604 0.9654 1
As As8 1 0.2379 0.8895 0.3045 1
As As9 1 0.2668 0.6066 0.1877 1
As As10 1 0.3956 0.8437 0.5162 1
As As11 1 0.6122 0.1410 0.4884 1
As As12 1 0.7255 0.3902 0.8118 1
As As13 1 0.7675 0.1059 0.7014 1
As As14 1 0.8902 0.3590 0.0262 1
Pb Pb15 1 0.4882 0.7974 0.7673 1
Pb Pb16 1 0.5941 0.7443 0.1011 1
Pb Pb17 1 0.8967 0.7515 0.3953 1
S S18 1 0.0274 0.2573 0.8098 1
S S19 1 0.2158 0.8643 0.9638 1
S S20 1 0.2255 0.9373 0.6446 1
S S21 1 0.2323 0.0416 0.4054 1
S S22 1 0.2344 0.0429 0.1589 1
S S23 1 0.2685 0.4587 0.0868 1
S S24 1 0.2731 0.5820 0.8331 1
S S25 1 0.2841 0.6405 0.5260 1
S S26 1 0.2898 0.4437 0.3328 1
S S27 1 0.4625 0.2410 0.6969 1
S S28 1 0.5453 0.7459 0.2994 1
S S29 1 0.7050 0.5578 0.6644 1
S S30 1 0.7089 0.5452 0.9185 1
S S31 1 0.7146 0.3507 0.4724 1
S S32 1 0.7414 0.4410 0.1625 1
S S33 1 0.7652 0.9500 0.8478 1
S S34 1 0.7835 0.0648 0.3497 1
S S35 1 0.7844 0.1468 0.0421 1
S S36 1 0.7854 0.9473 0.5954 1
S S37 1 0.9617 0.7503 0.1983 1
] | 0.062 | 0.068 | 0.0446 | 0.069 |
MP | PrZnSbO | data_[Pr2Zn2Sb2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2095]
_cell_length_b [4.2095]
_cell_length_c [9.6690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PrZnSbO]
_chemical_formula_sum '[Pr2 Zn2 Sb2 O2]'
_cell_volume [171.3340]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0000 0.5000 0.8823 1
Zn Zn1 2 0.0000 0.0000 0.5000 1
Sb Sb2 2 0.0000 0.5000 0.3187 1
O O3 2 0.0000 0.0000 0.0000 1
] | 0.121 | 0.0 | 0.0744 | 0.0 |
MP | LiMnCO3F2 | data_[Li4Mn4C4O12F8]
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
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 [Pnma]
_cell_length_a [7.1282]
_cell_length_b [6.3993]
_cell_length_c [8.1045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMnCO3F2]
_chemical_formula_sum '[Li4 Mn4 C4 O12 F8]'
_cell_volume [369.6911]
_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 0.2379 0.2500 0.2097 1
Mn Mn1 4 0.0728 0.2500 0.6235 1
C C2 4 0.0744 0.7500 0.0470 1
O O3 4 0.0887 0.2500 0.0048 1
O O4 4 0.1212 0.7500 0.2070 1
O O5 4 0.2270 0.7500 0.9547 1
F F6 8 0.0758 0.5433 0.6413 1
] | 1.655 | 0.045 | 0.4142 | 0.0501 |
MP | Li9Co7O16 | data_[Li9Co7O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0033]
_cell_length_b [7.6718]
_cell_length_c [7.7405]
_cell_angle_alpha [97.6531]
_cell_angle_beta [101.6475]
_cell_angle_gamma [103.0547]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9Co7O16]
_chemical_formula_sum '[Li9 Co7 O16]'
_cell_volume [278.4551]
_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 0.0029 0.6243 0.8751 1
Li Li1 1 0.0107 0.8804 0.6308 1
Li Li2 1 0.4950 0.4918 0.9983 1
Li Li3 1 0.4951 0.2489 0.2414 1
Li Li4 1 0.5002 0.1264 0.8783 1
Li Li5 1 0.5024 0.0007 0.5052 1
Li Li6 1 0.5028 0.7568 0.7529 1
Li Li7 1 0.9935 0.3683 0.1174 1
Li Li8 1 0.9975 0.1263 0.3754 1
Co Co9 1 0.0006 0.4994 0.5034 1
Co Co10 1 0.0020 0.0017 0.9986 1
Co Co11 1 0.4967 0.6267 0.3732 1
Co Co12 1 0.4983 0.8806 0.1166 1
Co Co13 1 0.5006 0.3675 0.6324 1
Co Co14 1 0.9966 0.2450 0.7564 1
Co Co15 1 0.9970 0.7487 0.2464 1
O O16 1 0.2215 0.2385 0.9862 1
O O17 1 0.2334 0.4816 0.7458 1
O O18 1 0.2424 0.1425 0.6296 1
O O19 1 0.2440 0.9901 0.2284 1
O O20 1 0.2504 0.7467 0.4926 1
O O21 1 0.2554 0.3967 0.3815 1
O O22 1 0.2582 0.8813 0.9014 1
O O23 1 0.2629 0.6480 0.1316 1
O O24 1 0.7241 0.8583 0.3521 1
O O25 1 0.7458 0.6121 0.6165 1
O O26 1 0.7474 0.7682 0.0078 1
O O27 1 0.7489 0.0987 0.1215 1
O O28 1 0.7505 0.5096 0.2556 1
O O29 1 0.7646 0.2516 0.5203 1
O O30 1 0.7682 0.3665 0.8615 1
O O31 1 0.7903 0.0163 0.7656 1
] | 1.153 | 0.039 | 0.3414 | 0.0447 |
MP | Li5Mn5(SeO3)8 | data_[Li10Mn10Se16O48]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5026]
_cell_length_b [10.6402]
_cell_length_c [13.8988]
_cell_angle_alpha [81.9403]
_cell_angle_beta [82.1506]
_cell_angle_gamma [73.7070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Mn5(SeO3)8]
_chemical_formula_sum '[Li10 Mn10 Se16 O48]'
_cell_volume [1188.7175]
_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 0.0286 0.4156 0.9260 1
Li Li1 2 0.0822 0.9283 0.8749 1
Li Li2 2 0.4007 0.3303 0.7212 1
Li Li3 2 0.4201 0.0766 0.6274 1
Li Li4 2 0.4700 0.5818 0.5755 1
Mn Mn5 2 0.0667 0.2226 0.7200 1
Mn Mn6 2 0.0988 0.6653 0.7790 1
Mn Mn7 2 0.2506 0.9982 0.2505 1
Mn Mn8 2 0.2506 0.5017 0.2512 1
Mn Mn9 2 0.4360 0.7797 0.7805 1
Se Se10 2 0.1083 0.5207 0.6050 1
Se Se11 2 0.1266 0.9331 0.6170 1
Se Se12 2 0.1538 0.7961 0.0874 1
Se Se13 2 0.2321 0.2630 0.0906 1
Se Se14 2 0.2708 0.7358 0.4081 1
Se Se15 2 0.3469 0.2038 0.4129 1
Se Se16 2 0.3730 0.0682 0.8808 1
Se Se17 2 0.3956 0.4741 0.8938 1
O O18 2 0.0125 0.8492 0.0063 1
O O19 2 0.0425 0.4269 0.2988 1
O O20 2 0.0556 0.3882 0.0753 1
O O21 2 0.0730 0.9046 0.1789 1
O O22 2 0.0869 0.6621 0.1536 1
O O23 2 0.0886 0.0235 0.3667 1
O O24 2 0.1343 0.1760 0.1889 1
O O25 2 0.1556 0.6625 0.3503 1
O O26 2 0.1733 0.0788 0.6173 1
O O27 2 0.1795 0.8502 0.7309 1
O O28 2 0.1973 0.3589 0.6416 1
O O29 2 0.2416 0.5995 0.6378 1
O O30 2 0.2514 0.4065 0.8640 1
O O31 2 0.3057 0.6414 0.8582 1
O O32 2 0.3189 0.1480 0.7689 1
O O33 2 0.3271 0.9203 0.8835 1
O O34 2 0.3440 0.3367 0.1481 1
O O35 2 0.3664 0.8242 0.3108 1
O O36 2 0.4105 0.9791 0.1340 1
O O37 2 0.4136 0.3376 0.3456 1
O O38 2 0.4262 0.0956 0.3207 1
O O39 2 0.4406 0.6100 0.4285 1
O O40 2 0.4571 0.5737 0.2009 1
O O41 2 0.4884 0.1499 0.4932 1
] | 0.728 | 0.0 | 0.2605 | 0.0 |
MP | Sr2CaMoO6 | data_[Sr4Ca2Mo2O12]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8088]
_cell_length_b [5.9555]
_cell_length_c [10.0977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2CaMoO6]
_chemical_formula_sum '[Sr4 Ca2 Mo2 O12]'
_cell_volume [286.3459]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2587 0.0457 0.2482 1
Ca Ca1 2 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1870 0.0301 0.7728 1
O O4 4 0.2704 0.6866 0.5411 1
O O5 4 0.3678 0.2309 0.5502 1
] | 2.561 | 0.0 | 0.5111 | 0.0 |
MP | Ba3Y2F12 | data_[Ba6Y4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.8322]
_cell_length_b [9.8322]
_cell_length_c [5.8048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ba3Y2F12]
_chemical_formula_sum '[Ba6 Y4 F24]'
_cell_volume [561.1609]
_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 0.1793 0.3207 0.5000 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Y Y2 4 0.1331 0.6331 0.0000 1
F F3 16 0.0554 0.7791 0.2602 1
F F4 4 0.0000 0.5000 0.2333 1
F F5 4 0.2035 0.2965 0.0000 1
] | 7.187 | 0.02 | 0.765 | 0.0264 |
MP | Ba5La2Cl16 | data_[Ba20La8Cl64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [10.2107]
_cell_length_b [16.1728]
_cell_length_c [19.3327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [Ba5La2Cl16]
_chemical_formula_sum '[Ba20 La8 Cl64]'
_cell_volume [3192.5147]
_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 0.0000 0.0000 0.2765 1
Ba Ba1 8 0.2500 0.2500 0.1334 1
Ba Ba2 4 0.0000 0.0000 0.0000 1
La La3 8 0.2500 0.2500 0.3821 1
Cl Cl4 16 0.0225 0.1516 0.3850 1
Cl Cl5 16 0.1363 0.1647 0.7743 1
Cl Cl6 16 0.1733 0.1544 0.9926 1
Cl Cl7 16 0.1741 0.0518 0.1505 1
] | 4.239 | 0.072 | 0.6321 | 0.0722 |
MP | LiV2O2F3 | data_[Li4V8O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9778]
_cell_length_b [3.9590]
_cell_length_c [10.1472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiV2O2F3]
_chemical_formula_sum '[Li4 V8 O8 F12]'
_cell_volume [400.8307]
_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 0.1314 0.0000 0.0541 1
V V1 4 0.1379 0.0000 0.4457 1
V V2 4 0.1891 0.0000 0.7445 1
O O3 4 0.0419 0.0000 0.6196 1
O O4 4 0.1941 0.5000 0.4219 1
F F5 4 0.0491 0.0000 0.8801 1
F F6 4 0.1919 0.5000 0.0964 1
F F7 4 0.2377 0.5000 0.7394 1
] | 1.362 | 0.063 | 0.374 | 0.0651 |
MP | K3VO8 | data_[K6V2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.8103]
_cell_length_b [6.8103]
_cell_length_c [7.7947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [K3VO8]
_chemical_formula_sum '[K6 V2 O16]'
_cell_volume [361.5216]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
K K1 2 0.0000 0.0000 0.5000 1
V V2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1350 0.1350 0.1834 1
O O4 8 0.2049 0.7951 0.9845 1
] | 1.495 | 0.244 | 0.393 | 0.1802 |
MP | Mg5Pb(SO4)6 | data_[Mg15Pb3S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [14.5545]
_cell_length_b [14.5545]
_cell_length_c [7.3643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Mg5Pb(SO4)6]
_chemical_formula_sum '[Mg15 Pb3 S18 O72]'
_cell_volume [1351.0062]
_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
[
Mg Mg0 6 0.0025 0.3225 0.4489 1
Mg Mg1 6 0.0025 0.6560 0.9580 1
Mg Mg2 2 0.3333 0.6667 0.4981 1
Mg Mg3 1 0.0000 0.0000 0.0000 1
Pb Pb4 2 0.3333 0.6667 0.9997 1
Pb Pb5 1 0.0000 0.0000 0.5000 1
S S6 6 0.0966 0.2286 0.7590 1
S S7 6 0.1055 0.5359 0.7382 1
S S8 6 0.2040 0.7654 0.2587 1
O O9 6 0.0306 0.5785 0.7441 1
O O10 6 0.0429 0.9222 0.8037 1
O O11 6 0.0432 0.2608 0.8916 1
O O12 6 0.0551 0.2258 0.5726 1
O O13 6 0.0765 0.4566 0.5955 1
O O14 6 0.0892 0.7859 0.7602 1
O O15 6 0.1047 0.4907 0.9203 1
O O16 6 0.1174 0.3646 0.2405 1
O O17 6 0.1308 0.7250 0.4122 1
O O18 6 0.1522 0.7115 0.0856 1
O O19 6 0.2141 0.6270 0.7016 1
O O20 6 0.2522 0.5474 0.2941 1
] | 5.096 | 0.0 | 0.6779 | 0.0 |
MP | I2(OF2)3 | data_[I8O12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
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 [10.0846]
_cell_length_b [8.7461]
_cell_length_c [9.5847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [I2(OF2)3]
_chemical_formula_sum '[I8 O12 F24]'
_cell_volume [756.9536]
_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
[
I I0 4 0.0711 0.7264 0.4212 1
I I1 4 0.3144 0.0983 0.1648 1
O O2 4 0.0601 0.7227 0.5991 1
O O3 4 0.1567 0.1185 0.2095 1
O O4 4 0.2256 0.5150 0.4871 1
F F5 4 0.0314 0.0844 0.6516 1
F F6 4 0.2484 0.6563 0.9960 1
F F7 4 0.2786 0.2163 0.5556 1
F F8 4 0.3878 0.5714 0.7966 1
F F9 4 0.4293 0.2155 0.3419 1
F F10 4 0.4919 0.0917 0.1462 1
] | 2.316 | 0.039 | 0.488 | 0.0447 |
MP | KHg2S(ClO)3 | data_[K4Hg8S4Cl12O12]
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
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.1887]
_cell_length_b [22.3888]
_cell_length_c [7.0347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [KHg2S(ClO)3]
_chemical_formula_sum '[K4 Hg8 S4 Cl12 O12]'
_cell_volume [974.7090]
_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 0.2617 0.3046 1
Hg Hg1 4 0.0000 0.0987 0.6570 1
Hg Hg2 4 0.0000 0.4393 0.7803 1
S S3 4 0.0000 0.3326 0.8499 1
Cl Cl4 4 0.0000 0.0399 0.3824 1
Cl Cl5 4 0.0000 0.1540 0.9361 1
Cl Cl6 4 0.0000 0.4532 0.2391 1
O O7 8 0.1980 0.6781 0.4648 1
O O8 4 0.0000 0.2990 0.6706 1
] | 2.694 | 0.051 | 0.5229 | 0.0552 |
MP | K9In9GeSb22 | data_[K9In9Ge1Sb22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.5474]
_cell_length_b [11.8648]
_cell_length_c [13.6341]
_cell_angle_alpha [113.2563]
_cell_angle_beta [114.1567]
_cell_angle_gamma [90.8098]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K9In9GeSb22]
_chemical_formula_sum '[K9 In9 Ge1 Sb22]'
_cell_volume [1531.1171]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.1220 0.1860 0.9403 1
K K1 1 0.1259 0.1709 0.2610 1
K K2 1 0.1291 0.1478 0.6112 1
K K3 1 0.4525 0.4956 0.6428 1
K K4 1 0.4995 0.4999 0.9993 1
K K5 1 0.5473 0.5060 0.3580 1
K K6 1 0.8702 0.8535 0.3899 1
K K7 1 0.8731 0.8296 0.7387 1
K K8 1 0.8777 0.8141 0.0589 1
In In9 1 0.2394 0.7424 0.8324 1
In In10 1 0.2442 0.7859 0.1725 1
In In11 1 0.2504 0.7464 0.4721 1
In In12 1 0.4253 0.0690 0.1641 1
In In13 1 0.5740 0.9296 0.8366 1
In In14 1 0.5879 0.9234 0.5033 1
In In15 1 0.7505 0.2543 0.5296 1
In In16 1 0.7560 0.2148 0.8266 1
In In17 1 0.7603 0.2576 0.1674 1
Ge Ge18 1 0.4168 0.0736 0.4978 1
Sb Sb19 1 0.0813 0.4171 0.5228 1
Sb Sb20 1 0.1231 0.8042 0.6275 1
Sb Sb21 1 0.1231 0.4836 0.7630 1
Sb Sb22 1 0.1325 0.4926 0.2719 1
Sb Sb23 1 0.1356 0.5184 0.0703 1
Sb Sb24 1 0.1722 0.9076 0.0154 1
Sb Sb25 1 0.1775 0.9242 0.3663 1
Sb Sb26 1 0.3835 0.0842 0.8234 1
Sb Sb27 1 0.4701 0.2287 0.4100 1
Sb Sb28 1 0.4810 0.2309 0.7333 1
Sb Sb29 1 0.4829 0.2440 0.0771 1
Sb Sb30 1 0.5140 0.7613 0.2529 1
Sb Sb31 1 0.5173 0.7571 0.9231 1
Sb Sb32 1 0.5253 0.7614 0.5948 1
Sb Sb33 1 0.6163 0.9147 0.1743 1
Sb Sb34 1 0.8263 0.0929 0.9838 1
Sb Sb35 1 0.8368 0.0876 0.6428 1
Sb Sb36 1 0.8623 0.4833 0.9297 1
Sb Sb37 1 0.8671 0.5095 0.7286 1
Sb Sb38 1 0.8755 0.1966 0.3722 1
Sb Sb39 1 0.8761 0.5165 0.2370 1
Sb Sb40 1 0.9179 0.5830 0.4770 1
] | 0.472 | 0.008 | 0.1974 | 0.0128 |
MP | U2CuAs2(HO)24 | data_[U4Cu2As4H48O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nnc]
_cell_length_a [7.2201]
_cell_length_b [7.2201]
_cell_length_c [21.1369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [126]
_chemical_formula_structural [U2CuAs2(HO)24]
_chemical_formula_sum '[U4 Cu2 As4 H48 O48]'
_cell_volume [1101.8538]
_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
[
U U0 4 0.0000 0.0000 0.2046 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
As As2 4 0.0000 0.5000 0.2500 1
H H3 16 0.0832 0.3419 0.0284 1
H H4 16 0.1040 0.3307 0.6243 1
H H5 16 0.1544 0.1554 0.4154 1
O O6 16 0.0436 0.3169 0.1999 1
O O7 16 0.0738 0.2657 0.5844 1
O O8 8 0.0000 0.2693 0.0000 1
O O9 4 0.0000 0.0000 0.1186 1
O O10 4 0.0000 0.0000 0.2905 1
] | 1.158 | 0.011 | 0.3422 | 0.0164 |
MP | Cu2CO5 | data_[Cu8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [2.9905]
_cell_length_b [8.9409]
_cell_length_c [12.8352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2CO5]
_chemical_formula_sum '[Cu8 C4 O20]'
_cell_volume [338.0325]
_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 0.0185 0.5097 0.2795 1
Cu Cu1 4 0.4054 0.7415 0.1205 1
C C2 4 0.3678 0.7171 0.8711 1
O O3 4 0.0685 0.1163 0.3471 1
O O4 4 0.1103 0.1256 0.8970 1
O O5 4 0.2880 0.6547 0.9523 1
O O6 4 0.3953 0.6427 0.7828 1
O O7 4 0.4440 0.6381 0.3655 1
] | 0.014 | 0.119 | 0.0138 | 0.106 |
MP | Li2Mn5Si5O16 | data_[Li2Mn5Si5O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1397]
_cell_length_b [7.0664]
_cell_length_c [10.4947]
_cell_angle_alpha [89.1668]
_cell_angle_beta [89.8680]
_cell_angle_gamma [89.8079]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Mn5Si5O16]
_chemical_formula_sum '[Li2 Mn5 Si5 O16]'
_cell_volume [381.1170]
_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 0.3559 0.5028 0.3369 1
Li Li1 1 0.8209 0.9989 0.1438 1
Mn Mn2 1 0.1801 0.0109 0.8586 1
Mn Mn3 1 0.1884 0.5198 0.8495 1
Mn Mn4 1 0.6786 0.9963 0.6588 1
Mn Mn5 1 0.6923 0.4953 0.6434 1
Mn Mn6 1 0.8340 0.4982 0.1525 1
Si Si7 1 0.1777 0.7681 0.5860 1
Si Si8 1 0.3007 0.9903 0.3359 1
Si Si9 1 0.3429 0.7432 0.1065 1
Si Si10 1 0.6823 0.2548 0.9115 1
Si Si11 1 0.7953 0.2300 0.4028 1
O O12 1 0.1047 0.1665 0.3727 1
O O13 1 0.2199 0.9309 0.1909 1
O O14 1 0.2271 0.5525 0.1727 1
O O15 1 0.2334 0.7624 0.9593 1
O O16 1 0.2694 0.8031 0.4322 1
O O17 1 0.2795 0.9495 0.6666 1
O O18 1 0.2975 0.5715 0.6461 1
O O19 1 0.3634 0.2640 0.8909 1
O O20 1 0.6063 0.0598 0.3410 1
O O21 1 0.6548 0.7574 0.1180 1
O O22 1 0.7218 0.4315 0.3402 1
O O23 1 0.7540 0.2380 0.5555 1
O O24 1 0.7758 0.2467 0.0587 1
O O25 1 0.7841 0.0596 0.8409 1
O O26 1 0.7987 0.4436 0.8340 1
O O27 1 0.8605 0.7542 0.5941 1
] | 2.413 | 0.049 | 0.4974 | 0.0535 |
MP | LiMn3NiO8 | data_[Li2Mn6Ni2O16]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9717]
_cell_length_b [5.8174]
_cell_length_c [5.9699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMn3NiO8]
_chemical_formula_sum '[Li2 Mn6 Ni2 O16]'
_cell_volume [292.2902]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Mn Mn1 4 0.2500 0.2500 0.5000 1
Mn Mn2 2 0.0000 0.5000 0.5000 1
Ni Ni3 2 0.0000 0.0000 0.5000 1
O O4 8 0.0244 0.2618 0.2960 1
O O5 4 0.2242 0.0000 0.6869 1
O O6 4 0.2332 0.5000 0.6984 1
] | 0.179 | 0.087 | 0.0997 | 0.0835 |
MP | BaAg2(HgO2)2 | data_[Ba2Ag4Hg4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [6.9847]
_cell_length_b [6.9847]
_cell_length_c [7.1584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [BaAg2(HgO2)2]
_chemical_formula_sum '[Ba2 Ag4 Hg4 O8]'
_cell_volume [349.2317]
_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
Ag Ag1 4 0.2500 0.2500 0.5000 1
Hg Hg2 4 0.0000 0.5000 0.2217 1
O O3 8 0.2070 0.2930 0.7898 1
] | 1.329 | 0.005 | 0.3691 | 0.0088 |
MP | Li3Zn(Fe5O8)4 | data_[Li6Zn2Fe40O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.9413]
_cell_length_b [12.0235]
_cell_length_c [8.4771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3Zn(Fe5O8)4]
_chemical_formula_sum '[Li6 Zn2 Fe40 O64]'
_cell_volume [1217.0693]
_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 0.3768 0.2507 0.1247 1
Li Li1 2 0.1247 0.5000 0.6261 1
Zn Zn2 2 0.0055 0.0000 0.0065 1
Fe Fe3 4 0.0002 0.3749 0.3769 1
Fe Fe4 4 0.1256 0.2488 0.1232 1
Fe Fe5 4 0.2510 0.3736 0.8756 1
Fe Fe6 4 0.2545 0.2525 0.5037 1
Fe Fe7 4 0.2549 0.1236 0.8790 1
Fe Fe8 4 0.4975 0.2497 0.7494 1
Fe Fe9 4 0.4980 0.3743 0.3677 1
Fe Fe10 2 0.0053 0.5000 0.0067 1
Fe Fe11 2 0.1270 0.0000 0.6269 1
Fe Fe12 2 0.2442 0.5000 0.2427 1
Fe Fe13 2 0.2489 0.0000 0.2389 1
Fe Fe14 2 0.3721 0.5000 0.6263 1
Fe Fe15 2 0.3808 0.0000 0.6268 1
O O16 4 0.0014 0.3721 0.6128 1
O O17 4 0.0017 0.1143 0.6176 1
O O18 4 0.0062 0.3697 0.1344 1
O O19 4 0.0067 0.1343 0.1410 1
O O20 4 0.1220 0.2499 0.3701 1
O O21 4 0.1339 0.2457 0.8811 1
O O22 4 0.2441 0.1318 0.1137 1
O O23 4 0.2456 0.3676 0.1150 1
O O24 4 0.2460 0.1193 0.6341 1
O O25 4 0.2564 0.3791 0.6345 1
O O26 4 0.3646 0.2501 0.8737 1
O O27 4 0.3861 0.2494 0.3781 1
O O28 2 0.1163 0.5000 0.3755 1
O O29 2 0.1187 0.0000 0.3843 1
O O30 2 0.1353 0.5000 0.8740 1
O O31 2 0.1414 0.0000 0.8642 1
O O32 2 0.3668 0.5000 0.8654 1
O O33 2 0.3668 0.0000 0.8786 1
O O34 2 0.3816 0.5000 0.3813 1
O O35 2 0.3821 0.0000 0.3683 1
] | 1.054 | 0.069 | 0.3245 | 0.0698 |
MP | LiPbAu2 | data_[Li2Pb2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pb 2.3300 1.8000 1.1225
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.5627]
_cell_length_b [11.9952]
_cell_length_c [16.9629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiPbAu2]
_chemical_formula_sum '[Li2 Pb2 Au4]'
_cell_volume [2149.2247]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Pb Pb1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2387 0.0000 0.0000 1
] | 0.036 | 1.203 | 0.0291 | 0.5042 |
MP | GaBPbO4 | data_[Ga4B4Pb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1203]
_cell_length_b [5.9879]
_cell_length_c [8.3961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GaBPbO4]
_chemical_formula_sum '[Ga4 B4 Pb4 O16]'
_cell_volume [357.9741]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.0000 1
B B1 4 0.2223 0.7500 0.2642 1
Pb Pb2 4 0.0639 0.2500 0.3571 1
O O3 8 0.1715 0.5485 0.1933 1
O O4 4 0.1005 0.7500 0.8870 1
O O5 4 0.1794 0.2500 0.9070 1
] | 3.371 | 0.0 | 0.5761 | 0.0 |
MP | KSnI3 | data_[K4Sn4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3845]
_cell_length_b [4.7896]
_cell_length_c [17.3459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KSnI3]
_chemical_formula_sum '[K4 Sn4 I12]'
_cell_volume [862.7465]
_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 0.0808 0.7500 0.6724 1
Sn Sn1 4 0.1618 0.2500 0.9394 1
I I2 4 0.0258 0.2500 0.1178 1
I I3 4 0.1588 0.2500 0.5035 1
I I4 4 0.2005 0.7500 0.2858 1
] | 1.938 | 0.0 | 0.4482 | 0.0 |
MP | LuN | data_[Lu4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7566]
_cell_length_b [4.7566]
_cell_length_c [4.7566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LuN]
_chemical_formula_sum '[Lu4 N4]'
_cell_volume [107.6179]
_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 0.0000 0.0000 0.0000 1
N N1 4 0.0000 0.0000 0.5000 1
] | 0.233 | 0.0 | 0.1209 | 0.0 |
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