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 | Li2TiCr3O8 | data_[Li16Ti8Cr24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [11.8529]
_cell_length_b [11.9601]
_cell_length_c [8.3834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Li2TiCr3O8]
_chemical_formula_sum '[Li16 Ti8 Cr24 O64]'
_cell_volume [1188.4425]
_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 0.1230 0.1272 0.3749 1
Li Li1 8 0.1274 0.3741 0.6198 1
Ti Ti2 4 0.0000 0.1239 0.7500 1
Ti Ti3 4 0.1227 0.5000 0.0000 1
Cr Cr4 8 0.1279 0.2511 0.9984 1
Cr Cr5 8 0.2497 0.1257 0.7504 1
Cr Cr6 4 0.0000 0.3761 0.2500 1
Cr Cr7 4 0.1265 0.0000 0.0000 1
O O8 8 0.0130 0.1257 0.9846 1
O O9 8 0.0151 0.3784 0.0093 1
O O10 8 0.1244 0.0144 0.7570 1
O O11 8 0.1257 0.2366 0.7578 1
O O12 8 0.1277 0.2644 0.2377 1
O O13 8 0.1296 0.4902 0.2378 1
O O14 8 0.2399 0.1245 0.9808 1
O O15 8 0.2417 0.3798 0.0189 1
] | 0.744 | 0.017 | 0.264 | 0.0232 |
MP | CsInS2 | data_[Cs16In16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4352]
_cell_length_b [11.4334]
_cell_length_c [16.5846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsInS2]
_chemical_formula_sum '[Cs16 In16 S32]'
_cell_volume [2136.0805]
_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
[
Cs Cs0 8 0.0358 0.3128 0.8922 1
Cs Cs1 8 0.2143 0.0614 0.6069 1
In In2 8 0.1027 0.3110 0.1655 1
In In3 8 0.1450 0.0636 0.3345 1
S S4 8 0.0434 0.1867 0.4271 1
S S5 8 0.2062 0.4374 0.0755 1
S S6 8 0.2435 0.3116 0.7492 1
S S7 4 0.0000 0.0687 0.7500 1
S S8 4 0.0000 0.4435 0.2500 1
] | 2.478 | 0.0 | 0.5035 | 0.0 |
MP | Cd2Cl4O5 | data_[Cd8Cl16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9857]
_cell_length_b [11.6594]
_cell_length_c [14.4235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.8093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd2Cl4O5]
_chemical_formula_sum '[Cd8 Cl16 O20]'
_cell_volume [1308.5520]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.4585 0.6730 0.0452 1
Cd Cd1 4 0.4951 0.0837 0.6966 1
Cl Cl2 4 0.2593 0.5630 0.0620 1
Cl Cl3 4 0.2991 0.0282 0.3201 1
Cl Cl4 4 0.4804 0.6253 0.6264 1
Cl Cl5 4 0.4949 0.7426 0.4029 1
O O6 4 0.0037 0.1951 0.3264 1
O O7 4 0.0123 0.1463 0.0070 1
O O8 4 0.0173 0.2426 0.7590 1
O O9 4 0.0841 0.1422 0.7959 1
O O10 4 0.1555 0.1118 0.0456 1
] | 0.735 | 0.449 | 0.2621 | 0.2754 |
MP | Cu2Bi8Pb2S15 | data_[Cu8Bi32Pb8S60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6952]
_cell_length_b [4.0294]
_cell_length_c [55.8435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu2Bi8Pb2S15]
_chemical_formula_sum '[Cu8 Bi32 Pb8 S60]'
_cell_volume [2631.6027]
_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 0.2196 0.2500 0.1570 1
Cu Cu1 4 0.2206 0.2500 0.3582 1
Bi Bi2 4 0.0058 0.2500 0.0647 1
Bi Bi3 4 0.0074 0.2500 0.2657 1
Bi Bi4 4 0.0206 0.2500 0.4662 1
Bi Bi5 4 0.0236 0.2500 0.8628 1
Bi Bi6 4 0.0273 0.2500 0.6626 1
Bi Bi7 4 0.1454 0.7500 0.2076 1
Bi Bi8 4 0.1478 0.7500 0.4072 1
Bi Bi9 4 0.1570 0.7500 0.0077 1
Pb Pb10 4 0.1833 0.7500 0.5990 1
Pb Pb11 4 0.1848 0.7500 0.8004 1
S S12 4 0.0382 0.2500 0.3746 1
S S13 4 0.0399 0.2500 0.1747 1
S S14 4 0.0511 0.2500 0.5708 1
S S15 4 0.0517 0.2500 0.9747 1
S S16 4 0.0556 0.2500 0.7715 1
S S17 4 0.1067 0.7500 0.0891 1
S S18 4 0.1093 0.7500 0.2902 1
S S19 4 0.1272 0.7500 0.4899 1
S S20 4 0.1283 0.7500 0.8879 1
S S21 4 0.1329 0.7500 0.6877 1
S S22 4 0.2044 0.2500 0.2391 1
S S23 4 0.2067 0.2500 0.0397 1
S S24 4 0.2119 0.2500 0.4382 1
S S25 4 0.2261 0.2500 0.8398 1
S S26 4 0.2278 0.2500 0.6387 1
] | 0.601 | 0.005 | 0.231 | 0.0088 |
MP | SiO2 | data_[Si56O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.3137]
_cell_length_b [5.0850]
_cell_length_c [24.6950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si56 O112]'
_cell_volume [3025.2633]
_cell_formula_units_Z [56]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0610 0.0352 0.5867 1
Si Si1 8 0.0672 0.0654 0.4587 1
Si Si2 8 0.1259 0.5351 0.6383 1
Si Si3 8 0.1336 0.4300 0.9476 1
Si Si4 8 0.2126 0.4156 0.3809 1
Si Si5 8 0.2146 0.4842 0.2549 1
Si Si6 8 0.2154 0.4221 0.0720 1
O O7 8 0.0032 0.0351 0.4205 1
O O8 8 0.0731 0.0096 0.5262 1
O O9 8 0.0739 0.3312 0.6110 1
O O10 8 0.0860 0.3679 0.4517 1
O O11 8 0.0999 0.1708 0.1319 1
O O12 8 0.1071 0.1349 0.9385 1
O O13 8 0.1547 0.5279 0.2054 1
O O14 8 0.1548 0.4960 0.3927 1
O O15 8 0.1699 0.5016 0.1031 1
O O16 8 0.1876 0.4409 0.0041 1
O O17 8 0.2018 0.4035 0.3127 1
O O18 8 0.2325 0.1309 0.4080 1
O O19 8 0.2382 0.1266 0.0903 1
O O20 8 0.2495 0.7611 0.2644 1
] | 5.876 | 0.012 | 0.7138 | 0.0176 |
MP | K2Ag6Sn3S10 | data_[K8Ag24Sn12S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [24.7610]
_cell_length_b [6.4436]
_cell_length_c [13.5182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K2Ag6Sn3S10]
_chemical_formula_sum '[K8 Ag24 Sn12 S40]'
_cell_volume [2156.8322]
_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 0.1794 0.0747 0.2856 1
Ag Ag1 8 0.0408 0.4189 0.5853 1
Ag Ag2 8 0.0921 0.0087 0.0288 1
Ag Ag3 8 0.1003 0.4492 0.7902 1
Sn Sn4 8 0.2007 0.4499 0.5584 1
Sn Sn5 4 0.0000 0.0247 0.2500 1
S S6 8 0.0403 0.1978 0.8777 1
S S7 8 0.0689 0.2388 0.1718 1
S S8 8 0.1211 0.3373 0.4675 1
S S9 8 0.1962 0.4103 0.7320 1
S S10 8 0.2118 0.1894 0.9982 1
] | 0.793 | 0.0 | 0.2745 | 0.0 |
MP | RbNpN3O11 | data_[Rb6Np6N18O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Np 1.3600 1.7500 1.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.6707]
_cell_length_b [9.6707]
_cell_length_c [19.4498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [RbNpN3O11]
_chemical_formula_sum '[Rb6 Np6 N18 O66]'
_cell_volume [1575.2941]
_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
[
Rb Rb0 6 0.0000 0.0000 0.0000 1
Np Np1 6 0.0000 0.0000 0.2500 1
N N2 18 0.0000 0.3023 0.7500 1
O O3 36 0.0378 0.5005 0.4105 1
O O4 18 0.0000 0.4294 0.7500 1
O O5 12 0.0000 0.0000 0.1579 1
] | 0.097 | 0.0 | 0.0629 | 0.0 |
MP | K2Se5 | data_[K8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6734]
_cell_length_b [6.9483]
_cell_length_c [19.8126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [K2Se5]
_chemical_formula_sum '[K8 Se20]'
_cell_volume [918.6844]
_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 0.0872 0.8243 0.3187 1
K K1 4 0.1482 0.5679 0.9930 1
Se Se2 4 0.0348 0.2724 0.6916 1
Se Se3 4 0.0660 0.5836 0.6374 1
Se Se4 4 0.0966 0.3341 0.3436 1
Se Se5 4 0.1209 0.0734 0.9638 1
Se Se6 4 0.2414 0.9321 0.1293 1
] | 1.028 | 0.293 | 0.3199 | 0.2053 |
MP | Tb3SbO7 | data_[Tb12Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.5354]
_cell_length_b [10.6271]
_cell_length_c [7.5524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Tb3SbO7]
_chemical_formula_sum '[Tb12 Sb4 O28]'
_cell_volume [604.7967]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.2340 0.2340 0.7473 1
Tb Tb1 4 0.0130 0.5000 0.5000 1
Sb Sb2 4 0.0004 0.0000 0.0000 1
O O3 8 0.1906 0.1264 0.4675 1
O O4 8 0.2005 0.1230 0.0275 1
O O5 4 0.0000 0.0696 0.7500 1
O O6 4 0.0000 0.3626 0.7500 1
O O7 4 0.0000 0.3704 0.2500 1
] | 3.012 | 0.0 | 0.5492 | 0.0 |
MP | SiC | data_[Si39C39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.0942]
_cell_length_b [3.0942]
_cell_length_c [98.7097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SiC]
_chemical_formula_sum '[Si39 C39]'
_cell_volume [818.4217]
_cell_formula_units_Z [39]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 1 0.0000 0.0000 0.0769 1
Si Si1 1 0.0000 0.0000 0.1538 1
Si Si2 1 0.0000 0.0000 0.2308 1
Si Si3 1 0.0000 0.0000 0.3077 1
Si Si4 1 0.0000 0.0000 0.3846 1
Si Si5 1 0.0000 0.0000 0.4872 1
Si Si6 1 0.0000 0.0000 0.5385 1
Si Si7 1 0.0000 0.0000 0.6410 1
Si Si8 1 0.0000 0.0000 0.6923 1
Si Si9 1 0.0000 0.0000 0.7948 1
Si Si10 1 0.0000 0.0000 0.8461 1
Si Si11 1 0.0000 0.0000 0.8974 1
Si Si12 1 0.0000 0.0000 1.0000 1
Si Si13 1 0.3333 0.6667 0.0256 1
Si Si14 1 0.3333 0.6667 0.1282 1
Si Si15 1 0.3333 0.6667 0.1795 1
Si Si16 1 0.3333 0.6667 0.2820 1
Si Si17 1 0.3333 0.6667 0.3333 1
Si Si18 1 0.3333 0.6667 0.4359 1
Si Si19 1 0.3333 0.6667 0.5128 1
Si Si20 1 0.3333 0.6667 0.5641 1
Si Si21 1 0.3333 0.6667 0.6154 1
Si Si22 1 0.3333 0.6667 0.7179 1
Si Si23 1 0.3333 0.6667 0.7692 1
Si Si24 1 0.3333 0.6667 0.8718 1
Si Si25 1 0.3333 0.6667 0.9231 1
Si Si26 1 0.3333 0.6667 0.9744 1
Si Si27 1 0.6667 0.3333 0.0513 1
Si Si28 1 0.6667 0.3333 0.1026 1
Si Si29 1 0.6667 0.3333 0.2051 1
Si Si30 1 0.6667 0.3333 0.2564 1
Si Si31 1 0.6667 0.3333 0.3589 1
Si Si32 1 0.6667 0.3333 0.4102 1
Si Si33 1 0.6667 0.3333 0.4615 1
Si Si34 1 0.6667 0.3333 0.5897 1
Si Si35 1 0.6667 0.3333 0.6667 1
Si Si36 1 0.6667 0.3333 0.7436 1
Si Si37 1 0.6667 0.3333 0.8205 1
Si Si38 1 0.6667 0.3333 0.9487 1
C C39 1 0.0000 0.0000 0.0193 1
C C40 1 0.0000 0.0000 0.0962 1
C C41 1 0.0000 0.0000 0.1731 1
C C42 1 0.0000 0.0000 0.2500 1
C C43 1 0.0000 0.0000 0.3270 1
C C44 1 0.0000 0.0000 0.4039 1
C C45 1 0.0000 0.0000 0.5064 1
C C46 1 0.0000 0.0000 0.5577 1
C C47 1 0.0000 0.0000 0.6602 1
C C48 1 0.0000 0.0000 0.7115 1
C C49 1 0.0000 0.0000 0.8141 1
C C50 1 0.0000 0.0000 0.8654 1
C C51 1 0.0000 0.0000 0.9167 1
C C52 1 0.3333 0.6667 0.0449 1
C C53 1 0.3333 0.6667 0.1474 1
C C54 1 0.3333 0.6667 0.1987 1
C C55 1 0.3333 0.6667 0.3013 1
C C56 1 0.3333 0.6667 0.3526 1
C C57 1 0.3333 0.6667 0.4552 1
C C58 1 0.3333 0.6667 0.5321 1
C C59 1 0.3333 0.6667 0.5833 1
C C60 1 0.3333 0.6667 0.6346 1
C C61 1 0.3333 0.6667 0.7372 1
C C62 1 0.3333 0.6667 0.7885 1
C C63 1 0.3333 0.6667 0.8910 1
C C64 1 0.3333 0.6667 0.9423 1
C C65 1 0.3333 0.6667 0.9936 1
C C66 1 0.6667 0.3333 0.0705 1
C C67 1 0.6667 0.3333 0.1218 1
C C68 1 0.6667 0.3333 0.2243 1
C C69 1 0.6667 0.3333 0.2756 1
C C70 1 0.6667 0.3333 0.3782 1
C C71 1 0.6667 0.3333 0.4295 1
C C72 1 0.6667 0.3333 0.4808 1
C C73 1 0.6667 0.3333 0.6090 1
C C74 1 0.6667 0.3333 0.6859 1
C C75 1 0.6667 0.3333 0.7629 1
C C76 1 0.6667 0.3333 0.8398 1
C C77 1 0.6667 0.3333 0.9680 1
] | 1.636 | 0.001 | 0.4117 | 0.0024 |
MP | Ga2TeO6 | data_[Ga4Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.6257]
_cell_length_b [4.6257]
_cell_length_c [9.1072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ga2TeO6]
_chemical_formula_sum '[Ga4 Te2 O12]'
_cell_volume [194.8709]
_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 0.0000 0.0000 0.3348 1
Te Te1 2 0.0000 0.0000 0.0000 1
O O2 8 0.1925 0.1925 0.1635 1
O O3 4 0.1985 0.1985 0.5000 1
] | 0.734 | 0.0 | 0.2618 | 0.0 |
MP | Li10Sn(PS6)2 | data_[Li20Sn2P4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2mc]
_cell_length_a [8.8542]
_cell_length_b [8.8542]
_cell_length_c [12.8513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [105]
_chemical_formula_structural [Li10Sn(PS6)2]
_chemical_formula_sum '[Li20 Sn2 P4 S24]'
_cell_volume [1007.5097]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2263 0.2719 0.2940 1
Li Li1 8 0.2553 0.2754 0.0375 1
Li Li2 2 0.0000 0.0000 0.4399 1
Li Li3 2 0.5000 0.5000 0.0485 1
Sn Sn4 2 0.5000 0.5000 0.3011 1
P P5 2 0.0000 0.0000 0.1854 1
P P6 2 0.0000 0.5000 0.5034 1
S S7 4 0.0000 0.1901 0.7768 1
S S8 4 0.0000 0.1930 0.0944 1
S S9 4 0.0000 0.3068 0.4127 1
S S10 4 0.1894 0.5000 0.5954 1
S S11 4 0.2774 0.5000 0.9099 1
S S12 4 0.2791 0.5000 0.1922 1
] | 2.273 | 0.035 | 0.4838 | 0.0411 |
MP | Na2CoPCO7 | data_[Na4Co2P2C2O14]
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
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2671]
_cell_length_b [6.4416]
_cell_length_c [8.9669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2CoPCO7]
_chemical_formula_sum '[Na4 Co2 P2 C2 O14]'
_cell_volume [304.1165]
_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 0.2375 0.5031 0.7655 1
Co Co1 2 0.2163 0.7500 0.3486 1
P P2 2 0.2880 0.2500 0.4266 1
C C3 2 0.2777 0.7500 0.0746 1
O O4 4 0.2039 0.0553 0.3350 1
O O5 2 0.0535 0.7500 0.1343 1
O O6 2 0.1570 0.2500 0.5784 1
O O7 2 0.3123 0.7500 0.9367 1
O O8 2 0.4167 0.7500 0.5512 1
O O9 2 0.4664 0.7500 0.1743 1
] | 0.844 | 0.027 | 0.285 | 0.0335 |
MP | Os3C10(BrO5)2 | data_[Os12C40Br8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
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 [Cc]
_cell_length_a [16.7546]
_cell_length_b [8.2801]
_cell_length_c [14.3573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Os3C10(BrO5)2]
_chemical_formula_sum '[Os12 C40 Br8 O40]'
_cell_volume [1934.0782]
_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
[
Os Os0 4 0.0037 0.2173 0.5020 1
Os Os1 4 0.1025 0.2511 0.3552 1
Os Os2 4 0.4062 0.1573 0.8123 1
C C3 4 0.0263 0.4467 0.5274 1
C C4 4 0.0892 0.1836 0.6187 1
C C5 4 0.1389 0.0422 0.4013 1
C C6 4 0.1416 0.2463 0.7045 1
C C7 4 0.1807 0.3437 0.4595 1
C C8 4 0.3334 0.3184 0.8362 1
C C9 4 0.3415 0.0921 0.6894 1
C C10 4 0.3611 0.0044 0.3768 1
C C11 4 0.4077 0.2813 0.0522 1
C C12 4 0.4790 0.4988 0.4520 1
Br Br13 4 0.0300 0.4719 0.7982 1
Br Br14 4 0.4804 0.3669 0.7244 1
O O15 4 0.0413 0.4188 0.0453 1
O O16 4 0.1357 0.0795 0.6900 1
O O17 4 0.1629 0.0854 0.9274 1
O O18 4 0.1650 0.2719 0.2661 1
O O19 4 0.2306 0.3968 0.5224 1
O O20 4 0.2901 0.4201 0.8502 1
O O21 4 0.2985 0.0572 0.6162 1
O O22 4 0.3322 0.1068 0.4134 1
O O23 4 0.3538 0.2838 0.0904 1
O O24 4 0.4602 0.3724 0.4186 1
] | 0.568 | 0.445 | 0.2228 | 0.2737 |
MP | CaFe5O7 | data_[Ca4Fe20O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0941]
_cell_length_b [10.2813]
_cell_length_c [18.3785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaFe5O7]
_chemical_formula_sum '[Ca4 Fe20 O28]'
_cell_volume [584.6550]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2108 0.7500 1
Fe Fe1 8 0.0000 0.2732 0.0747 1
Fe Fe2 8 0.0000 0.4595 0.6562 1
Fe Fe3 4 0.0000 0.0000 0.0000 1
O O4 8 0.0000 0.0969 0.5979 1
O O5 8 0.0000 0.1827 0.1660 1
O O6 8 0.0000 0.3502 0.5333 1
O O7 4 0.0000 0.4500 0.2500 1
] | 1.247 | 0.046 | 0.3565 | 0.0509 |
MP | CoHCO3 | data_[Co18H18C18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.9154]
_cell_length_b [10.9154]
_cell_length_c [11.4709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CoHCO3]
_chemical_formula_sum '[Co18 H18 C18 O54]'
_cell_volume [1183.6035]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 18 0.0582 0.8538 0.4185 1
H H1 18 0.0707 0.1883 0.8418 1
C C2 18 0.0108 0.7805 0.1614 1
O O3 18 0.0112 0.7010 0.0829 1
O O4 18 0.0490 0.8759 0.5792 1
O O5 18 0.0655 0.5675 0.9131 1
] | 1.982 | 0.34 | 0.4532 | 0.2279 |
MP | Na6NiO4 | data_[Na12Ni2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [7.4941]
_cell_length_b [7.4941]
_cell_length_c [5.4624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Na6NiO4]
_chemical_formula_sum '[Na12 Ni2 O8]'
_cell_volume [306.7775]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2132 0.2132 0.0000 1
Na Na1 4 0.0000 0.5000 0.0936 1
Ni Ni2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.2446 0.3221 1
] | 1.792 | 0.029 | 0.4312 | 0.0354 |
MP | BaC2 | data_[Ba3C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.2376]
_cell_length_b [5.2376]
_cell_length_c [7.4579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaC2]
_chemical_formula_sum '[Ba3 C6]'
_cell_volume [177.1802]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.0000 1
C C1 6 0.0000 0.0000 0.4151 1
] | 1.375 | 0.241 | 0.3759 | 0.1786 |
MP | Rb2Mo6H2Cl14O | data_[Rb8Mo24H8Cl56O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [20.8346]
_cell_length_b [16.5728]
_cell_length_c [10.2374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Rb2Mo6H2Cl14O]
_chemical_formula_sum '[Rb8 Mo24 H8 Cl56 O4]'
_cell_volume [3184.0270]
_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 0.0006 0.4470 0.2523 1
Rb Rb1 4 0.4995 0.4569 0.5260 1
Mo Mo2 4 0.1527 0.3156 0.7956 1
Mo Mo3 4 0.1877 0.1232 0.9341 1
Mo Mo4 4 0.1956 0.2791 0.1572 1
Mo Mo5 4 0.3064 0.2182 0.8410 1
Mo Mo6 4 0.3150 0.3738 0.0651 1
Mo Mo7 4 0.3488 0.1790 0.2001 1
H H8 4 0.0403 0.2141 0.2452 1
H H9 4 0.4587 0.2909 0.7001 1
Cl Cl10 4 0.0587 0.3987 0.6136 1
Cl Cl11 4 0.0818 0.2648 0.9270 1
Cl Cl12 4 0.1082 0.0064 0.8651 1
Cl Cl13 4 0.1366 0.3083 0.3101 1
Cl Cl14 4 0.1907 0.1465 0.6918 1
Cl Cl15 4 0.1972 0.1285 0.1902 1
Cl Cl16 4 0.2062 0.4233 0.0915 1
Cl Cl17 4 0.2503 0.3491 0.7210 1
Cl Cl18 4 0.3226 0.2852 0.3500 1
Cl Cl19 4 0.3495 0.0929 0.9956 1
Cl Cl20 4 0.3656 0.1869 0.6901 1
Cl Cl21 4 0.3883 0.4936 0.1681 1
Cl Cl22 4 0.4098 0.2970 0.0250 1
Cl Cl23 4 0.4382 0.0972 0.3930 1
O O24 4 0.4985 0.3207 0.6975 1
] | 1.557 | 0.504 | 0.4014 | 0.2973 |
MP | SbOF | data_[Sb12O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
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 [7.0600]
_cell_length_b [10.7765]
_cell_length_c [9.3751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbOF]
_chemical_formula_sum '[Sb12 O12 F12]'
_cell_volume [688.3478]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0263 0.7194 0.5448 1
Sb Sb1 4 0.2533 0.5278 0.9021 1
Sb Sb2 4 0.4547 0.1673 0.7799 1
O O3 4 0.2464 0.6408 0.7111 1
O O4 4 0.2497 0.6720 0.0327 1
O O5 4 0.4606 0.0604 0.6020 1
F F6 4 0.0734 0.5997 0.3992 1
F F7 4 0.1255 0.1555 0.6632 1
F F8 4 0.4287 0.1786 0.1638 1
] | 3.588 | 0.022 | 0.5912 | 0.0285 |
MP | Cs2PbClF6 | data_[Cs8Pb4Cl4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.9494]
_cell_length_b [9.9494]
_cell_length_c [9.9494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2PbClF6]
_chemical_formula_sum '[Cs8 Pb4 Cl4 F24]'
_cell_volume [984.8901]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Pb Pb1 4 0.0000 0.0000 0.5000 1
Cl Cl2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2873 1
] | 0.099 | 0.0 | 0.0639 | 0.0 |
MP | LiCr(WO4)2 | data_[Li4Cr4W8O32]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3895]
_cell_length_b [11.4982]
_cell_length_c [5.0219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCr(WO4)2]
_chemical_formula_sum '[Li4 Cr4 W8 O32]'
_cell_volume [542.1013]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1621 0.2500 1
Cr Cr1 4 0.0000 0.3241 0.7500 1
W W2 8 0.2489 0.4123 0.2557 1
O O3 8 0.1169 0.3184 0.0866 1
O O4 8 0.1232 0.1944 0.6104 1
O O5 8 0.1359 0.4398 0.5806 1
O O6 8 0.1464 0.0489 0.0569 1
] | 2.417 | 0.007 | 0.4978 | 0.0115 |
MP | Zr6B(Cl3O4)6 | data_[Zr12B2Cl36O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [13.9851]
_cell_length_b [13.9851]
_cell_length_c [13.9851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Zr6B(Cl3O4)6]
_chemical_formula_sum '[Zr12 B2 Cl36 O48]'
_cell_volume [2735.2458]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 12 0.0000 0.0000 0.1802 1
B B1 2 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.1818 0.1818 1
Cl Cl3 12 0.0000 0.0000 0.3513 1
O O4 48 0.0441 0.3474 0.3474 1
] | 1.252 | 0.797 | 0.3573 | 0.3971 |
MP | FeB4O7 | data_[Fe4B16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.9238]
_cell_length_b [6.6529]
_cell_length_c [5.2334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [FeB4O7]
_chemical_formula_sum '[Fe4 B16 O28]'
_cell_volume [380.3414]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.2220 0.7500 1
B B1 8 0.1187 0.2014 0.2500 1
B B2 8 0.2053 0.5000 0.0000 1
O O3 16 0.1310 0.3214 0.0231 1
O O4 8 0.2173 0.0267 0.2500 1
O O5 4 0.0000 0.0915 0.2500 1
] | 2.68 | 0.012 | 0.5217 | 0.0176 |
MP | Rb3Ti3(PO4)5 | data_[Rb12Ti12P20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.3751]
_cell_length_b [18.6795]
_cell_length_c [15.0853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Rb3Ti3(PO4)5]
_chemical_formula_sum '[Rb12 Ti12 P20 O80]'
_cell_volume [1796.4020]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.3670 0.6509 0.0278 1
Rb Rb1 4 0.3405 0.6734 0.7500 1
Ti Ti2 8 0.2436 0.0471 0.6318 1
Ti Ti3 4 0.2547 0.1469 0.2500 1
P P4 8 0.1465 0.2243 0.5959 1
P P5 8 0.2544 0.0044 0.1010 1
P P6 4 0.2431 0.6016 0.2500 1
O O7 8 0.0599 0.5414 0.6253 1
O O8 8 0.0885 0.7251 0.5988 1
O O9 8 0.2461 0.5564 0.1644 1
O O10 8 0.2516 0.1500 0.6034 1
O O11 8 0.2557 0.0225 0.0020 1
O O12 8 0.2616 0.0744 0.1567 1
O O13 8 0.2617 0.2241 0.1594 1
O O14 8 0.4443 0.5440 0.6251 1
O O15 4 0.0451 0.6496 0.2500 1
O O16 4 0.2367 0.2500 0.0000 1
O O17 4 0.2486 0.0685 0.7500 1
O O18 4 0.4330 0.6533 0.2500 1
] | 2.597 | 0.0 | 0.5144 | 0.0 |
MP | Sr2LuNbO6 | data_[Sr8Lu4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Lu 1.2700 1.7500 1.0010
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3314]
_cell_length_b [8.3314]
_cell_length_c [8.3314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2LuNbO6]
_chemical_formula_sum '[Sr8 Lu4 Nb4 O24]'
_cell_volume [578.2944]
_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
Lu Lu1 4 0.0000 0.0000 0.5000 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2409 1
] | 2.897 | 0.048 | 0.54 | 0.0526 |
MP | LiSiPCO7 | data_[Li2Si2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9687]
_cell_length_b [6.0301]
_cell_length_c [8.4376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiSiPCO7]
_chemical_formula_sum '[Li2 Si2 P2 C2 O14]'
_cell_volume [251.9488]
_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 0.2319 0.4782 0.8055 1
Si Si1 2 0.2113 0.7481 0.3339 1
P P2 2 0.2640 0.2543 0.4329 1
C C3 2 0.2734 0.7515 0.0689 1
O O4 2 0.0363 0.7531 0.1331 1
O O5 2 0.0996 0.2584 0.5808 1
O O6 2 0.1921 0.0519 0.3272 1
O O7 2 0.2029 0.4568 0.3272 1
O O8 2 0.3133 0.7347 0.9272 1
O O9 2 0.4311 0.7516 0.5071 1
O O10 2 0.4652 0.7635 0.1910 1
] | 5.918 | 0.094 | 0.7156 | 0.0886 |
MP | Na3HoCl6 | data_[Na6Ho2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9176]
_cell_length_b [7.3140]
_cell_length_c [12.3063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3HoCl6]
_chemical_formula_sum '[Na6 Ho2 Cl12]'
_cell_volume [519.5892]
_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 0.2844 0.5763 0.7600 1
Na Na1 2 0.5000 0.0000 0.0000 1
Ho Ho2 2 0.0000 0.0000 0.5000 1
Cl Cl3 4 0.0997 0.5648 0.2377 1
Cl Cl4 4 0.2467 0.1960 0.0786 1
Cl Cl5 4 0.3775 0.6783 0.0641 1
] | 5.23 | 0.0 | 0.6844 | 0.0 |
MP | Al3H36C12N3F4 | data_[Al6H72C24N6F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.5814]
_cell_length_b [25.6144]
_cell_length_c [6.0747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al3H36C12N3F4]
_chemical_formula_sum '[Al6 H72 C24 N6 F8]'
_cell_volume [1335.2578]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1765 0.1655 0.9875 1
Al Al1 2 0.1672 0.5000 0.0158 1
H H2 4 0.0236 0.0352 0.2530 1
H H3 4 0.0244 0.3683 0.2544 1
H H4 4 0.0259 0.2983 0.2550 1
H H5 4 0.0605 0.3806 0.7453 1
H H6 4 0.0611 0.2867 0.7463 1
H H7 4 0.0616 0.0466 0.7457 1
H H8 4 0.1659 0.0825 0.5374 1
H H9 4 0.1660 0.4162 0.5377 1
H H10 4 0.1671 0.2515 0.5362 1
H H11 4 0.2709 0.3810 0.7477 1
H H12 4 0.2710 0.2864 0.7481 1
H H13 4 0.2723 0.0470 0.7447 1
H H14 4 0.3065 0.2985 0.2556 1
H H15 4 0.3076 0.0351 0.2535 1
H H16 4 0.3083 0.3685 0.2547 1
H H17 4 0.4128 0.3337 0.4637 1
H H18 4 0.4205 0.1668 0.4653 1
H H19 2 0.4123 0.0000 0.4649 1
H H20 2 0.4200 0.5000 0.4642 1
C C21 4 0.0230 0.3334 0.3576 1
C C22 4 0.1659 0.3814 0.6435 1
C C23 4 0.1664 0.2859 0.6436 1
C C24 4 0.1664 0.0478 0.6432 1
C C25 4 0.3089 0.3337 0.3579 1
C C26 2 0.0224 0.0000 0.3569 1
C C27 2 0.3093 0.0000 0.3577 1
N N28 4 0.1663 0.3335 0.5010 1
N N29 2 0.1661 0.0000 0.4990 1
F F30 4 0.1652 0.2206 0.1607 1
F F31 2 0.0087 0.5000 0.8318 1
F F32 2 0.3229 0.5000 0.8301 1
] | 0.04 | 0.358 | 0.0316 | 0.2361 |
MP | KZr2(AsO4)3 | data_[K6Zr12As18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.2537]
_cell_length_b [9.2537]
_cell_length_c [24.9322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [KZr2(AsO4)3]
_chemical_formula_sum '[K6 Zr12 As18 O72]'
_cell_volume [1848.9472]
_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
[
K K0 6 0.0000 0.0000 0.0000 1
Zr Zr1 12 0.0000 0.0000 0.1477 1
As As2 18 0.0000 0.2844 0.7500 1
O O3 36 0.0276 0.1903 0.4057 1
O O4 36 0.0444 0.2051 0.6946 1
] | 3.996 | 0.0 | 0.6175 | 0.0 |
MP | ZnAgF3 | data_[Zn1Ag1F3]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0731]
_cell_length_b [4.0731]
_cell_length_c [4.0731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZnAgF3]
_chemical_formula_sum '[Zn1 Ag1 F3]'
_cell_volume [67.5723]
_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
[
Zn Zn0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
F F2 3 0.0000 0.5000 0.5000 1
] | 1.585 | 0.054 | 0.4051 | 0.0577 |
MP | Cs3Zr2I9 | data_[Cs6Zr4I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.6028]
_cell_length_b [8.6028]
_cell_length_c [20.5433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3Zr2I9]
_chemical_formula_sum '[Cs6 Zr4 I18]'
_cell_volume [1316.6771]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3333 0.6667 0.0674 1
Cs Cs1 2 0.0000 0.0000 0.2500 1
Zr Zr2 4 0.3333 0.6667 0.6719 1
I I3 12 0.1725 0.8275 0.5915 1
I I4 6 0.0003 0.5001 0.2500 1
] | 0.396 | 0.0 | 0.1754 | 0.0 |
MP | MnCO3 | data_[Mn4C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [5.9708]
_cell_length_b [5.3352]
_cell_length_c [6.9394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnCO3]
_chemical_formula_sum '[Mn4 C4 O12]'
_cell_volume [220.2470]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.4109 0.2270 0.0948 1
C C1 4 0.0671 0.6014 0.9519 1
O O2 4 0.0335 0.2127 0.1213 1
O O3 4 0.2796 0.5563 0.9574 1
O O4 4 0.4268 0.0880 0.8390 1
] | 0.157 | 0.273 | 0.0905 | 0.1953 |
MP | VOF2 | data_[V12O12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.0652]
_cell_length_b [5.2034]
_cell_length_c [13.3856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [VOF2]
_chemical_formula_sum '[V12 O12 F24]'
_cell_volume [631.2743]
_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
[
V V0 4 0.1633 0.4685 0.6594 1
V V1 4 0.3217 0.0358 0.3271 1
V V2 4 0.4899 0.4954 0.4931 1
O O3 4 0.1237 0.2171 0.5842 1
O O4 4 0.2137 0.2152 0.2521 1
O O5 4 0.3813 0.3054 0.4194 1
F F6 4 0.0067 0.4017 0.7552 1
F F7 4 0.0342 0.2853 0.0899 1
F F8 4 0.1718 0.0873 0.9201 1
F F9 4 0.3009 0.2904 0.7508 1
F F10 4 0.3312 0.3981 0.0835 1
F F11 4 0.4616 0.1928 0.9153 1
] | 1.772 | 0.005 | 0.4288 | 0.0088 |
MP | Li8SbS6 | data_[Li16Sb2S12]
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 [P6_3cm]
_cell_length_a [7.0666]
_cell_length_b [7.0666]
_cell_length_c [13.4617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Li8SbS6]
_chemical_formula_sum '[Li16 Sb2 S12]'
_cell_volume [582.1741]
_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 6 0.0000 0.3243 0.2655 1
Li Li1 6 0.0000 0.3863 0.6324 1
Li Li2 4 0.3333 0.6667 0.3974 1
Sb Sb3 2 0.0000 0.0000 0.4937 1
S S4 6 0.0000 0.3425 0.4505 1
S S5 4 0.3333 0.6667 0.2145 1
S S6 2 0.0000 0.0000 0.1832 1
] | 0.069 | 0.064 | 0.0484 | 0.0659 |
MP | LuBr3 | data_[Lu2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [10.4703]
_cell_length_b [10.4703]
_cell_length_c [3.6491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LuBr3]
_chemical_formula_sum '[Lu2 Br6]'
_cell_volume [346.4474]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.3333 0.6667 0.7500 1
Br Br1 6 0.2183 0.4365 0.2500 1
] | 3.067 | 0.0 | 0.5535 | 0.0 |
MP | Li4H6Ru | data_[Li24H36Ru6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.1415]
_cell_length_b [8.1415]
_cell_length_c [9.9525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Li4H6Ru]
_chemical_formula_sum '[Li24 H36 Ru6]'
_cell_volume [571.3046]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0000 0.6148 0.2500 1
Li Li1 6 0.0000 0.0000 0.2500 1
H H2 36 0.0404 0.1883 0.8997 1
Ru Ru3 6 0.0000 0.0000 0.0000 1
] | 2.388 | 0.0 | 0.495 | 0.0 |
MP | Au2Se3O10 | data_[Au8Se12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
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 [17.4463]
_cell_length_b [6.4090]
_cell_length_c [8.8620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Au2Se3O10]
_chemical_formula_sum '[Au8 Se12 O40]'
_cell_volume [990.8769]
_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
[
Au Au0 8 0.1583 0.4763 0.3167 1
Se Se1 8 0.1641 0.0311 0.7023 1
Se Se2 4 0.0000 0.3562 0.9602 1
O O3 8 0.0779 0.4720 0.4828 1
O O4 8 0.1528 0.1619 0.3390 1
O O5 8 0.1683 0.2131 0.8502 1
O O6 8 0.2389 0.4797 0.1505 1
O O7 4 0.0000 0.2043 0.1087 1
O O8 4 0.0000 0.2583 0.7894 1
] | 0.941 | 0.0 | 0.3039 | 0.0 |
MP | MgCdTe2 | data_[Mg3Cd3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.6523]
_cell_length_b [4.6523]
_cell_length_c [22.7178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgCdTe2]
_chemical_formula_sum '[Mg3 Cd3 Te6]'
_cell_volume [425.8332]
_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 3 0.0000 0.0000 0.5005 1
Cd Cd1 3 0.0000 0.0000 0.9997 1
Te Te2 3 0.0000 0.0000 0.3766 1
Te Te3 3 0.0000 0.0000 0.8733 1
] | 1.234 | 0.005 | 0.3545 | 0.0088 |
MP | LiIrO2 | data_[Li12Ir12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.5239]
_cell_length_b [9.6193]
_cell_length_c [9.4136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiIrO2]
_chemical_formula_sum '[Li12 Ir12 O24]'
_cell_volume [488.8869]
_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
[
Li Li0 4 0.0000 0.0831 0.7500 1
Li Li1 4 0.0000 0.2714 0.2500 1
Li Li2 4 0.0000 0.4088 0.7500 1
Ir Ir3 8 0.2489 0.0833 0.4982 1
Ir Ir4 4 0.2500 0.2500 0.0000 1
O O5 8 0.1220 0.5839 0.6079 1
O O6 8 0.1229 0.2485 0.6081 1
O O7 8 0.1251 0.0824 0.1071 1
] | 1.423 | 0.163 | 0.3829 | 0.1342 |
MP | KAlH6(OF3)2 | data_[K4Al4H24O8F24]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [8.7292]
_cell_length_b [8.7292]
_cell_length_c [8.7292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [KAlH6(OF3)2]
_chemical_formula_sum '[K4 Al4 H24 O8 F24]'
_cell_volume [665.1457]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.5000 1
H H2 24 0.1410 0.1978 0.7022 1
O O3 8 0.1976 0.1976 0.1976 1
F F4 24 0.0500 0.0615 0.6952 1
] | 7.142 | 0.0 | 0.7634 | 0.0 |
MP | Sr3AlSb3 | data_[Sr24Al8Sb24]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [20.6324]
_cell_length_b [6.9651]
_cell_length_c [13.6388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sr3AlSb3]
_chemical_formula_sum '[Sr24 Al8 Sb24]'
_cell_volume [1959.9914]
_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
[
Sr Sr0 16 0.1759 0.1973 0.6291 1
Sr Sr1 8 0.0000 0.1899 0.3541 1
Al Al2 8 0.0863 0.0000 0.0000 1
Sb Sb3 16 0.1606 0.2119 0.8772 1
Sb Sb4 8 0.0000 0.2121 0.1076 1
] | 0.537 | 0.0 | 0.2148 | 0.0 |
MP | GaAgO2 | data_[Ga3Ag3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0097]
_cell_length_b [3.0097]
_cell_length_c [18.5738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [GaAgO2]
_chemical_formula_sum '[Ga3 Ag3 O6]'
_cell_volume [145.7086]
_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
[
Ga Ga0 3 0.0000 0.0000 0.9980 1
Ag Ag1 3 0.0000 0.0000 0.1599 1
O O2 3 0.0000 0.0000 0.2780 1
O O3 3 0.0000 0.0000 0.7232 1
] | 0.304 | 0.085 | 0.1461 | 0.082 |
MP | LiCrO2 | data_[Li2Cr2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [2.9293]
_cell_length_b [2.9293]
_cell_length_c [9.9773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiCrO2]
_chemical_formula_sum '[Li2 Cr2 O4]'
_cell_volume [74.1450]
_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 0.3333 0.6667 0.2601 1
Cr Cr1 2 0.3333 0.6667 0.0005 1
O O2 2 0.0000 0.0000 0.3874 1
O O3 2 0.3333 0.6667 0.6116 1
] | 2.967 | 0.034 | 0.5456 | 0.0402 |
MP | AsS(ClF2)3 | data_[As4S4Cl12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.0760]
_cell_length_b [8.9323]
_cell_length_c [12.2688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AsS(ClF2)3]
_chemical_formula_sum '[As4 S4 Cl12 F24]'
_cell_volume [885.0433]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.2059 0.4692 0.1873 1
S S1 4 0.1593 0.0253 0.0249 1
Cl Cl2 4 0.1419 0.9902 0.6212 1
Cl Cl3 4 0.1654 0.8316 0.9447 1
Cl Cl4 4 0.2219 0.1730 0.9112 1
F F5 4 0.0397 0.5639 0.1241 1
F F6 4 0.0972 0.4629 0.3127 1
F F7 4 0.1168 0.2938 0.1501 1
F F8 4 0.1246 0.6260 0.7498 1
F F9 4 0.1815 0.5285 0.5624 1
F F10 4 0.2037 0.3566 0.7244 1
] | 3.795 | 0.0 | 0.6049 | 0.0 |
MP | Na2GeO3 | data_[Na8Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.9599]
_cell_length_b [6.3139]
_cell_length_c [4.9994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2GeO3]
_chemical_formula_sum '[Na8 Ge4 O12]'
_cell_volume [345.9615]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1671 0.3394 0.9982 1
Ge Ge1 4 0.0000 0.1638 0.4657 1
O O2 8 0.1366 0.2958 0.5252 1
O O3 4 0.0000 0.1046 0.1031 1
] | 2.987 | 0.0 | 0.5472 | 0.0 |
MP | TmCu(BO2)5 | data_[Tm4Cu4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.3062]
_cell_length_b [8.5513]
_cell_length_c [12.6816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [TmCu(BO2)5]
_chemical_formula_sum '[Tm4 Cu4 B20 O40]'
_cell_volume [683.8637]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0000 0.5000 0.2500 1
Cu Cu1 4 0.0000 0.5000 0.0000 1
B B2 16 0.1160 0.1917 0.4007 1
B B3 4 0.0000 0.0000 0.2500 1
O O4 16 0.0609 0.6564 0.1129 1
O O5 16 0.1498 0.0940 0.3140 1
O O6 8 0.1478 0.1261 0.5000 1
] | 0.6 | 0.008 | 0.2308 | 0.0128 |
MP | Rb2NaBiCl6 | data_[Rb8Na4Bi4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9520]
_cell_length_b [10.9520]
_cell_length_c [10.9520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaBiCl6]
_chemical_formula_sum '[Rb8 Na4 Bi4 Cl24]'
_cell_volume [1313.6685]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2478 1
] | 3.734 | 0.0 | 0.6009 | 0.0 |
MP | Ba3NbGa3(SiO7)2 | data_[Ba3Nb1Ga3Si2O14]
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
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.6537]
_cell_length_b [8.6537]
_cell_length_c [5.2712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Ba3NbGa3(SiO7)2]
_chemical_formula_sum '[Ba3 Nb1 Ga3 Si2 O14]'
_cell_volume [341.8539]
_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 3 0.0000 0.4283 0.0000 1
Nb Nb1 1 0.0000 0.0000 0.0000 1
Ga Ga2 3 0.0000 0.7419 0.5000 1
Si Si3 2 0.3333 0.6667 0.4806 1
O O4 6 0.1078 0.8903 0.7734 1
O O5 6 0.1748 0.6982 0.3538 1
O O6 2 0.3333 0.6667 0.7861 1
] | 3.296 | 0.0 | 0.5707 | 0.0 |
MP | SbCl2F3 | data_[Sb12Cl24F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9315]
_cell_length_b [10.8225]
_cell_length_c [17.5992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.6594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbCl2F3]
_chemical_formula_sum '[Sb12 Cl24 F36]'
_cell_volume [1774.5691]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.2188 0.1502 0.3316 1
Sb Sb1 4 0.2463 0.5496 0.4708 1
Sb Sb2 4 0.2982 0.6170 0.1036 1
Cl Cl3 4 0.0272 0.1614 0.3300 1
Cl Cl4 4 0.1925 0.0667 0.0549 1
Cl Cl5 4 0.2123 0.2137 0.7309 1
Cl Cl6 4 0.2331 0.5446 0.7891 1
Cl Cl7 4 0.3740 0.7004 0.2505 1
Cl Cl8 4 0.4182 0.1798 0.4880 1
F F9 4 0.0486 0.6020 0.3786 1
F F10 4 0.1016 0.6283 0.0503 1
F F11 4 0.2145 0.0850 0.8879 1
F F12 4 0.2360 0.5716 0.9776 1
F F13 4 0.2734 0.7009 0.5543 1
F F14 4 0.2871 0.6607 0.4073 1
F F15 4 0.3193 0.0514 0.6421 1
F F16 4 0.4469 0.5214 0.5669 1
F F17 4 0.4897 0.6273 0.1444 1
] | 1.913 | 0.0 | 0.4454 | 0.0 |
MP | NaPr4I7N2 | data_[Na4Pr16I28N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.5153]
_cell_length_b [11.2372]
_cell_length_c [12.1962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaPr4I7N2]
_chemical_formula_sum '[Na4 Pr16 I28 N8]'
_cell_volume [1989.3322]
_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 0.0968 0.9502 0.7545 1
Pr Pr1 4 0.0822 0.6236 0.0801 1
Pr Pr2 4 0.0848 0.3770 0.3142 1
Pr Pr3 4 0.0871 0.6038 0.5572 1
Pr Pr4 4 0.1014 0.4168 0.8209 1
I I5 4 0.0155 0.1521 0.4583 1
I I6 4 0.0224 0.8104 0.2885 1
I I7 4 0.0466 0.1807 0.1131 1
I I8 4 0.2045 0.6883 0.7929 1
I I9 4 0.2254 0.3709 0.5931 1
I I10 4 0.2307 0.5939 0.3308 1
I I11 4 0.2460 0.4339 0.0348 1
N N12 4 0.0031 0.5153 0.9435 1
N N13 4 0.0032 0.5055 0.6926 1
] | 2.719 | 0.0 | 0.5251 | 0.0 |
MP | Sr3Ga4O9 | data_[Sr6Ga8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8247]
_cell_length_b [8.1362]
_cell_length_c [9.8352]
_cell_angle_alpha [84.9281]
_cell_angle_beta [72.5402]
_cell_angle_gamma [74.3777]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr3Ga4O9]
_chemical_formula_sum '[Sr6 Ga8 O18]'
_cell_volume [501.6907]
_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 0.0581 0.0524 0.6892 1
Sr Sr1 2 0.1853 0.5681 0.6764 1
Sr Sr2 2 0.3121 0.2129 0.9592 1
Ga Ga3 2 0.2514 0.7474 0.9429 1
Ga Ga4 2 0.3349 0.5523 0.2344 1
Ga Ga5 2 0.3905 0.1719 0.3010 1
Ga Ga6 2 0.4392 0.8062 0.4189 1
O O7 2 0.0194 0.8154 0.8759 1
O O8 2 0.2039 0.3748 0.2667 1
O O9 2 0.2136 0.7402 0.1384 1
O O10 2 0.2418 0.0162 0.3981 1
O O11 2 0.2913 0.2423 0.7023 1
O O12 2 0.2993 0.6381 0.4129 1
O O13 2 0.3766 0.5200 0.8698 1
O O14 2 0.4079 0.8023 0.6147 1
O O15 2 0.4389 0.8948 0.8857 1
] | 2.895 | 0.0 | 0.5398 | 0.0 |
MP | Ga(MoSe2)4 | data_[Ga3Mo12Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.3292]
_cell_length_b [7.3292]
_cell_length_c [17.6230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ga(MoSe2)4]
_chemical_formula_sum '[Ga3 Mo12 Se24]'
_cell_volume [819.8310]
_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
[
Ga Ga0 3 0.0000 0.0000 0.9995 1
Mo Mo1 9 0.0632 0.5316 0.1324 1
Mo Mo2 3 0.0000 0.0000 0.5943 1
Se Se3 9 0.0314 0.5157 0.8755 1
Se Se4 9 0.0335 0.5168 0.3764 1
Se Se5 3 0.0000 0.0000 0.3644 1
Se Se6 3 0.0000 0.0000 0.8605 1
] | 0.205 | 0.059 | 0.1101 | 0.0618 |
MP | Li2YPCO7 | data_[Li4Y2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9153]
_cell_length_b [6.8063]
_cell_length_c [9.0864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0921]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2YPCO7]
_chemical_formula_sum '[Li4 Y2 P2 C2 O14]'
_cell_volume [303.5425]
_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 0.2012 0.5208 0.7976 1
Y Y1 2 0.2547 0.7500 0.3627 1
P P2 2 0.2763 0.2500 0.4075 1
C C3 2 0.2601 0.7500 0.0599 1
O O4 4 0.1388 0.0658 0.3379 1
O O5 2 0.0261 0.7500 0.1232 1
O O6 2 0.2451 0.2500 0.5796 1
O O7 2 0.2762 0.7500 0.9202 1
O O8 2 0.4111 0.7500 0.6091 1
O O9 2 0.4789 0.7500 0.1500 1
] | 5.024 | 0.095 | 0.6743 | 0.0893 |
MP | Mg30ZnCoO32 | data_[Mg30Zn1Co1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5231]
_cell_length_b [8.5231]
_cell_length_c [8.5110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30ZnCoO32]
_chemical_formula_sum '[Mg30 Zn1 Co1 O32]'
_cell_volume [618.2707]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2500 0.2498 1
Mg Mg1 8 0.2500 0.5000 0.2494 1
Mg Mg2 4 0.2500 0.2500 0.5000 1
Mg Mg3 4 0.2505 0.2505 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Zn Zn8 1 0.0000 0.0000 0.0000 1
Co Co9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2501 0.2501 0.2497 1
O O11 4 0.0000 0.2503 0.5000 1
O O12 4 0.0000 0.2532 0.0000 1
O O13 4 0.0000 0.5000 0.2505 1
O O14 4 0.2471 0.5000 0.0000 1
O O15 4 0.2504 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2535 1
O O17 2 0.5000 0.5000 0.2504 1
] | 1.399 | 0.019 | 0.3794 | 0.0254 |
MP | LiFe2(ClO)2 | data_[Li6Fe12Cl12O12]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.2914]
_cell_length_b [24.2179]
_cell_length_c [5.3068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiFe2(ClO)2]
_chemical_formula_sum '[Li6 Fe12 Cl12 O12]'
_cell_volume [673.7990]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0216 0.2500 1
Li Li1 2 0.5000 0.3143 0.2500 1
Li Li2 2 0.5000 0.3551 0.7500 1
Fe Fe3 2 0.0000 0.1383 0.7500 1
Fe Fe4 2 0.0000 0.1934 0.2500 1
Fe Fe5 2 0.0000 0.4650 0.7500 1
Fe Fe6 2 0.5000 0.1315 0.2500 1
Fe Fe7 2 0.5000 0.2020 0.7500 1
Fe Fe8 2 0.5000 0.4718 0.2500 1
Cl Cl9 4 0.2379 0.2792 0.5106 1
Cl Cl10 4 0.2472 0.3886 0.0312 1
Cl Cl11 4 0.2525 0.0547 0.9677 1
O O12 4 0.2336 0.1853 0.9901 1
O O13 4 0.2337 0.1468 0.4886 1
O O14 4 0.2681 0.4803 0.5146 1
] | 1.751 | 0.064 | 0.4262 | 0.0659 |
MP | LiLa5Si4N10O | data_[Li1La5Si4N10O1]
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
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7683]
_cell_length_b [6.5866]
_cell_length_c [8.3886]
_cell_angle_alpha [103.1381]
_cell_angle_beta [107.6124]
_cell_angle_gamma [94.6066]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiLa5Si4N10O]
_chemical_formula_sum '[Li1 La5 Si4 N10 O1]'
_cell_volume [291.9749]
_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 0.4930 0.0048 0.4922 1
La La1 1 0.0869 0.8501 0.6626 1
La La2 1 0.2848 0.7352 0.1316 1
La La3 1 0.4942 0.4865 0.4908 1
La La4 1 0.7171 0.2810 0.8763 1
La La5 1 0.9121 0.1473 0.3321 1
Si Si6 1 0.1716 0.3562 0.7418 1
Si Si7 1 0.3771 0.2082 0.0946 1
Si Si8 1 0.6189 0.7895 0.9079 1
Si Si9 1 0.8292 0.6437 0.2602 1
N N10 1 0.1352 0.6430 0.3728 1
N N11 1 0.1686 0.2951 0.9356 1
N N12 1 0.2756 0.1285 0.2461 1
N N13 1 0.2944 0.1710 0.6201 1
N N14 1 0.3673 0.5951 0.7901 1
N N15 1 0.5028 0.0028 0.9959 1
N N16 1 0.6360 0.4043 0.2037 1
N N17 1 0.7088 0.8249 0.3870 1
N N18 1 0.8287 0.7031 0.0632 1
N N19 1 0.8672 0.3643 0.6307 1
O O20 1 0.7305 0.8654 0.7646 1
] | 2.393 | 0.0 | 0.4955 | 0.0 |
MP | EuPSe3 | data_[Eu4P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0360]
_cell_length_b [7.8211]
_cell_length_c [11.8463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [EuPSe3]
_chemical_formula_sum '[Eu4 P4 Se12]'
_cell_volume [537.2940]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.2860 0.1130 0.7491 1
P P1 4 0.3741 0.6058 0.9358 1
Se Se2 4 0.1218 0.0074 0.2323 1
Se Se3 4 0.2229 0.6994 0.0457 1
Se Se4 4 0.3973 0.1937 0.0578 1
] | 0.493 | 0.0 | 0.2031 | 0.0 |
MP | RbH(CO2)2 | data_[Rb4H4C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.3225]
_cell_length_b [13.8451]
_cell_length_c [7.7209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbH(CO2)2]
_chemical_formula_sum '[Rb4 H4 C8 O16]'
_cell_volume [452.9578]
_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 0.2119 0.5656 0.2609 1
H H1 4 0.1359 0.2289 0.9881 1
C C2 4 0.3012 0.6592 0.7102 1
C C3 4 0.4218 0.1762 0.6286 1
O O4 4 0.1362 0.7333 0.6538 1
O O5 4 0.2639 0.5747 0.6516 1
O O6 4 0.2967 0.1058 0.5443 1
O O7 4 0.3391 0.2330 0.0944 1
] | 3.095 | 0.025 | 0.5556 | 0.0315 |
MP | Mg16Si8HO32 | data_[Mg16Si8H1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.6148]
_cell_length_b [6.0621]
_cell_length_c [10.3327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Mg16Si8HO32]
_chemical_formula_sum '[Mg16 Si8 H1 O32]'
_cell_volume [602.2532]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0039 0.2481 0.9974 1
Mg Mg1 2 0.2539 0.2483 0.4956 1
Mg Mg2 2 0.5028 0.2484 0.9976 1
Mg Mg3 2 0.7535 0.2478 0.4963 1
Mg Mg4 1 0.0066 0.5000 0.2740 1
Mg Mg5 1 0.2467 0.5000 0.7741 1
Mg Mg6 1 0.2576 0.0000 0.2199 1
Mg Mg7 1 0.4999 0.0000 0.7197 1
Mg Mg8 1 0.5082 0.5000 0.2761 1
Mg Mg9 1 0.7503 0.5000 0.7734 1
Mg Mg10 1 0.7574 0.0000 0.2196 1
Mg Mg11 1 0.9996 0.0000 0.7189 1
Si Si12 1 0.0406 0.0000 0.4030 1
Si Si13 1 0.2166 0.0000 0.9031 1
Si Si14 1 0.2893 0.5000 0.0936 1
Si Si15 1 0.4667 0.5000 0.5932 1
Si Si16 1 0.5406 0.0000 0.4030 1
Si Si17 1 0.7181 0.0000 0.9049 1
Si Si18 1 0.7901 0.5000 0.0896 1
Si Si19 1 0.9666 0.5000 0.5896 1
H H20 1 0.5122 0.5000 0.7925 1
O O21 2 0.1147 0.2187 0.3336 1
O O22 2 0.1419 0.2144 0.8340 1
O O23 2 0.3648 0.2851 0.1613 1
O O24 2 0.3897 0.2782 0.6580 1
O O25 2 0.6152 0.2183 0.3338 1
O O26 2 0.6447 0.2130 0.8341 1
O O27 2 0.8640 0.2851 0.1591 1
O O28 2 0.8923 0.2815 0.6589 1
O O29 1 0.1149 0.0000 0.5495 1
O O30 1 0.1194 0.5000 0.0910 1
O O31 1 0.1364 0.5000 0.5878 1
O O32 1 0.1432 0.0000 0.0500 1
O O33 1 0.3605 0.5000 0.9460 1
O O34 1 0.3708 0.0000 0.4044 1
O O35 1 0.3868 0.0000 0.9050 1
O O36 1 0.3932 0.5000 0.4450 1
O O37 1 0.6145 0.0000 0.5499 1
O O38 1 0.6200 0.5000 0.0876 1
O O39 1 0.6369 0.5000 0.5858 1
O O40 1 0.6417 0.0000 0.0505 1
O O41 1 0.8652 0.5000 0.9433 1
O O42 1 0.8707 0.0000 0.4049 1
O O43 1 0.8879 0.0000 0.9067 1
O O44 1 0.8923 0.5000 0.4430 1
] | 1.904 | 0.049 | 0.4443 | 0.0535 |
MP | Li2NiH12(SO7)2 | data_[Li4Ni2H24S4O28]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8504]
_cell_length_b [11.8404]
_cell_length_c [8.6010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2NiH12(SO7)2]
_chemical_formula_sum '[Li4 Ni2 H24 S4 O28]'
_cell_volume [584.6118]
_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 0.3456 0.6215 0.1641 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0292 0.6944 0.3601 1
H H3 4 0.0751 0.1058 0.2719 1
H H4 4 0.0886 0.6297 0.7545 1
H H5 4 0.3235 0.5871 0.7130 1
H H6 4 0.3481 0.1516 0.0328 1
H H7 4 0.3488 0.0601 0.8933 1
S S8 4 0.2809 0.1327 0.5773 1
O O9 4 0.0324 0.1624 0.5789 1
O O10 4 0.0596 0.6190 0.3181 1
O O11 4 0.1679 0.6150 0.6645 1
O O12 4 0.3026 0.0918 0.4172 1
O O13 4 0.3090 0.0720 0.9984 1
O O14 4 0.3587 0.0409 0.6963 1
O O15 4 0.4361 0.2316 0.6220 1
] | 4.845 | 0.045 | 0.6653 | 0.0501 |
MP | Li4NCl | data_[Li12N3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6594]
_cell_length_b [3.6594]
_cell_length_c [19.9301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4NCl]
_chemical_formula_sum '[Li12 N3 Cl3]'
_cell_volume [231.1305]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.0972 1
Li Li1 6 0.0000 0.0000 0.3451 1
N N2 3 0.0000 0.0000 0.0000 1
Cl Cl3 3 -0.0000 -0.0000 0.5000 1
] | 1.762 | 0.0 | 0.4275 | 0.0 |
MP | ZrCrAgS4 | data_[Zr1Cr1Ag1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.1504]
_cell_length_b [3.6172]
_cell_length_c [6.5768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ZrCrAgS4]
_chemical_formula_sum '[Zr1 Cr1 Ag1 S4]'
_cell_volume [146.2520]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.5000 0.5000 1
Cr Cr1 1 0.5000 0.0000 0.5000 1
Ag Ag2 1 0.5000 0.0000 0.0000 1
S S3 2 0.1836 0.0000 0.7205 1
S S4 2 0.3438 0.5000 0.2888 1
] | 0.525 | 0.026 | 0.2117 | 0.0325 |
MP | Mn3SnO8 | data_[Mn9Sn3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8296]
_cell_length_b [5.8296]
_cell_length_c [15.3922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn3SnO8]
_chemical_formula_sum '[Mn9 Sn3 O24]'
_cell_volume [453.0074]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 9 0.0000 0.5000 0.0000 1
Sn Sn1 3 -0.0000 -0.0000 0.5000 1
O O2 18 0.0305 0.5153 0.2617 1
O O3 6 0.0000 0.0000 0.2699 1
] | 1.314 | 0.108 | 0.3668 | 0.0985 |
MP | H3I3N2 | data_[H6I6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3252]
_cell_length_b [7.7332]
_cell_length_c [7.3990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H3I3N2]
_chemical_formula_sum '[H6 I6 N4]'
_cell_volume [357.5758]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0633 0.6422 0.7108 1
H H1 2 0.1147 0.2500 0.1891 1
I I2 2 0.1488 0.2500 0.7530 1
I I3 2 0.3031 0.7500 0.0756 1
I I4 2 0.5000 0.0000 0.5000 1
N N5 2 0.0398 0.7500 0.7855 1
N N6 2 0.4623 0.2500 0.6697 1
] | 0.835 | 0.471 | 0.2832 | 0.2843 |
MP | Li2CuN | data_[Li8Cu4N4]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.0200]
_cell_length_b [4.9646]
_cell_length_c [5.2001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Li2CuN]
_chemical_formula_sum '[Li8 Cu4 N4]'
_cell_volume [181.2302]
_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 0.0645 0.6400 0.7500 1
Li Li1 4 0.3778 0.7500 0.0000 1
Cu Cu2 4 0.2465 0.2500 0.0000 1
N N3 4 0.2305 0.5210 0.2500 1
] | 0.324 | 0.0 | 0.1528 | 0.0 |
MP | Li2MnBr4 | data_[Li8Mn4Br16]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.9539]
_cell_length_b [7.9813]
_cell_length_c [10.5718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2MnBr4]
_chemical_formula_sum '[Li8 Mn4 Br16]'
_cell_volume [671.1193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Li Li1 4 0.2500 0.2500 0.2500 1
Mn Mn2 4 0.2500 0.2500 0.7500 1
Br Br3 8 0.0000 0.0058 0.7524 1
Br Br4 8 0.2393 0.2500 0.5052 1
] | 1.639 | 0.064 | 0.4121 | 0.0659 |
MP | Ni6OF11 | data_[Ni6O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pm]
_cell_length_a [4.7352]
_cell_length_b [3.0957]
_cell_length_c [13.9146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ni6OF11]
_chemical_formula_sum '[Ni6 O1 F11]'
_cell_volume [203.9674]
_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
[
Ni Ni0 1 0.0044 0.0000 0.6675 1
Ni Ni1 1 0.4959 0.5000 0.1662 1
Ni Ni2 1 0.5008 0.5000 0.5000 1
Ni Ni3 1 0.5128 0.5000 0.8361 1
Ni Ni4 1 0.9880 0.0000 0.9954 1
Ni Ni5 1 0.9992 0.0000 0.3331 1
O O6 1 0.8125 0.5000 0.9307 1
F F7 1 0.1800 0.5000 0.0684 1
F F8 1 0.1817 0.5000 0.4037 1
F F9 1 0.1877 0.5000 0.7393 1
F F10 1 0.3170 0.0000 0.9028 1
F F11 1 0.3174 0.0000 0.2372 1
F F12 1 0.3179 0.0000 0.5703 1
F F13 1 0.6824 0.0000 0.0973 1
F F14 1 0.6826 0.0000 0.4299 1
F F15 1 0.6830 0.0000 0.7620 1
F F16 1 0.8164 0.5000 0.2631 1
F F17 1 0.8203 0.5000 0.5970 1
] | 0.607 | 0.039 | 0.2325 | 0.0447 |
MP | Nb(SBr)2 | data_[Nb4S8Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7242]
_cell_length_b [11.4828]
_cell_length_c [7.1873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb(SBr)2]
_chemical_formula_sum '[Nb4 S8 Br8]'
_cell_volume [522.9890]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.1260 0.0000 1
S S1 4 0.1354 0.0000 0.3021 1
S S2 4 0.1812 0.5000 0.8692 1
Br Br3 8 0.2301 0.2042 0.7718 1
] | 1.411 | 0.001 | 0.3811 | 0.0024 |
MP | Nd2MnGaO6 | data_[Nd4Mn2Ga2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4733]
_cell_length_b [5.8098]
_cell_length_c [9.4407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2MnGaO6]
_chemical_formula_sum '[Nd4 Mn2 Ga2 O12]'
_cell_volume [245.9572]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2660 0.0664 0.7504 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Ga Ga2 2 0.5000 0.0000 0.5000 1
O O3 4 0.1524 0.0237 0.2457 1
O O4 4 0.2658 0.6840 0.0491 1
O O5 4 0.3387 0.1940 0.0467 1
] | 1.211 | 0.029 | 0.3508 | 0.0354 |
MP | NaZnBP2O11 | data_[Na6Zn6B6P12O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_122]
_cell_length_a [10.0542]
_cell_length_b [10.0542]
_cell_length_c [14.6804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [178]
_chemical_formula_structural [NaZnBP2O11]
_chemical_formula_sum '[Na6 Zn6 B6 P12 O66]'
_cell_volume [1285.1843]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.2634 0.5267 0.2500 1
Zn Zn1 6 0.0067 0.5034 0.0833 1
B B2 6 0.1582 0.3165 0.7500 1
P P3 12 0.1495 0.3784 0.9305 1
O O4 12 0.0042 0.2168 0.9432 1
O O5 12 0.0838 0.3768 0.5353 1
O O6 12 0.1156 0.3455 0.3647 1
O O7 12 0.1313 0.5049 0.9783 1
O O8 12 0.1718 0.4206 0.8257 1
O O9 6 0.0000 0.2202 0.3333 1
] | 0.768 | 0.47 | 0.2692 | 0.2839 |
MP | Ba4La2SbRuO12 | data_[Ba4La2Sb1Ru1O12]
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
Sb 2.0500 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1143]
_cell_length_b [6.1369]
_cell_length_c [10.6168]
_cell_angle_alpha [90.4168]
_cell_angle_beta [106.4836]
_cell_angle_gamma [119.4901]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba4La2SbRuO12]
_chemical_formula_sum '[Ba4 La2 Sb1 Ru1 O12]'
_cell_volume [327.3185]
_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 0.2461 0.1276 0.8709 1
Ba Ba1 2 0.2514 0.6298 0.3790 1
La La2 2 0.4998 0.7501 0.7495 1
Sb Sb3 1 0.0000 0.5000 0.0000 1
Ru Ru4 1 0.0000 0.0000 0.5000 1
O O5 2 0.1851 0.5936 0.8623 1
O O6 2 0.1879 0.0953 0.3667 1
O O7 2 0.2279 0.3575 0.5976 1
O O8 2 0.2308 0.8632 0.0980 1
O O9 2 0.2669 0.9214 0.6094 1
O O10 2 0.2722 0.4225 0.1112 1
] | 0.758 | 0.001 | 0.2671 | 0.0024 |
MP | Fe5Sb(PO4)6 | data_[Fe15Sb3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [R3]
_cell_length_a [8.6903]
_cell_length_b [8.6903]
_cell_length_c [20.8536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Fe5Sb(PO4)6]
_chemical_formula_sum '[Fe15 Sb3 P18 O72]'
_cell_volume [1363.9071]
_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
[
Fe Fe0 3 0.0000 0.0000 0.0057 1
Fe Fe1 3 0.0000 0.0000 0.1443 1
Fe Fe2 3 0.0000 0.0000 0.3559 1
Fe Fe3 3 0.0000 0.0000 0.4995 1
Fe Fe4 3 0.0000 0.0000 0.6420 1
Sb Sb5 3 0.0000 0.0000 0.8575 1
P P6 9 0.0032 0.7095 0.2490 1
P P7 9 0.0400 0.3698 0.4151 1
O O8 9 0.0000 0.8018 0.3103 1
O O9 9 0.0005 0.1981 0.8124 1
O O10 9 0.0164 0.8367 0.9235 1
O O11 9 0.0185 0.1834 0.4242 1
O O12 9 0.1410 0.6769 0.8548 1
O O13 9 0.1470 0.4688 0.3568 1
O O14 9 0.1634 0.6789 0.2418 1
O O15 9 0.1655 0.4796 0.7436 1
] | 2.194 | 0.031 | 0.4758 | 0.0374 |
MP | SmClO | data_[Sm2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0136]
_cell_length_b [4.0136]
_cell_length_c [6.7948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SmClO]
_chemical_formula_sum '[Sm2 Cl2 O2]'
_cell_volume [109.4561]
_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
[
Sm Sm0 2 0.0000 0.5000 0.8290 1
Cl Cl1 2 0.0000 0.5000 0.3723 1
O O2 2 0.0000 0.0000 0.0000 1
] | 4.876 | 0.0 | 0.6668 | 0.0 |
MP | In10(Pb2S7)3 | data_[In20Pb12S42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [27.9992]
_cell_length_b [3.9140]
_cell_length_c [15.9399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In10(Pb2S7)3]
_chemical_formula_sum '[In20 Pb12 S42]'
_cell_volume [1739.5966]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0134 0.5000 0.1290 1
In In1 4 0.0995 0.0000 0.9812 1
In In2 4 0.1878 0.5000 0.4846 1
In In3 4 0.2149 0.0000 0.6921 1
In In4 4 0.2353 0.5000 0.8924 1
Pb Pb5 4 0.0496 0.0000 0.4319 1
Pb Pb6 4 0.0744 0.0000 0.7059 1
Pb Pb7 4 0.1370 0.0000 0.2414 1
S S8 4 0.0260 0.0000 0.2360 1
S S9 4 0.0350 0.5000 0.5930 1
S S10 4 0.0787 0.5000 0.8735 1
S S11 4 0.1021 0.5000 0.0957 1
S S12 4 0.1181 0.5000 0.3674 1
S S13 4 0.1506 0.0000 0.5649 1
S S14 4 0.1725 0.5000 0.7614 1
S S15 4 0.1955 0.0000 0.9761 1
S S16 4 0.2188 0.5000 0.1878 1
S S17 4 0.2361 0.0000 0.4020 1
S S18 2 0.0000 0.0000 0.0000 1
] | 1.07 | 0.013 | 0.3273 | 0.0188 |
MP | NiPO4 | data_[Ni4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0517]
_cell_length_b [10.0299]
_cell_length_c [8.7079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiPO4]
_chemical_formula_sum '[Ni4 P4 O16]'
_cell_volume [362.4992]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.1687 0.6727 0.4731 1
P P1 4 0.1032 0.0943 0.7897 1
O O2 4 0.0519 0.5589 0.2755 1
O O3 4 0.1146 0.1506 0.9593 1
O O4 4 0.1741 0.6552 0.8985 1
O O5 4 0.4268 0.1307 0.8180 1
] | 1.178 | 0.155 | 0.3455 | 0.1293 |
MP | Tl2SnS3 | data_[Tl8Sn4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [23.6242]
_cell_length_b [3.9153]
_cell_length_c [7.5282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2SnS3]
_chemical_formula_sum '[Tl8 Sn4 S12]'
_cell_volume [695.0824]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0079 0.5000 0.2526 1
Tl Tl1 4 0.1613 0.5000 0.7860 1
Sn Sn2 4 0.1482 0.0000 0.2794 1
S S3 4 0.0872 0.0000 0.0140 1
S S4 4 0.0897 0.0000 0.5272 1
S S5 4 0.2137 0.5000 0.2856 1
] | 0.954 | 0.024 | 0.3064 | 0.0305 |
MP | VSiP2O9 | data_[V4Si4P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [8.9530]
_cell_length_b [8.9530]
_cell_length_c [8.3388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [VSiP2O9]
_chemical_formula_sum '[V4 Si4 P8 O36]'
_cell_volume [668.4027]
_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 0.0000 0.5000 0.1592 1
Si Si1 4 0.0000 0.0000 0.0000 1
P P2 8 0.1782 0.1782 0.7500 1
O O3 16 0.0671 0.1345 0.8907 1
O O4 16 0.1503 0.3376 0.7025 1
O O5 4 0.0000 0.5000 0.4627 1
] | 2.793 | 0.029 | 0.5314 | 0.0354 |
MP | MnC2S2(NO6)2 | data_[Mn1C2S2N2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9073]
_cell_length_b [7.1377]
_cell_length_c [7.4585]
_cell_angle_alpha [76.3934]
_cell_angle_beta [84.9118]
_cell_angle_gamma [78.2293]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnC2S2(NO6)2]
_chemical_formula_sum '[Mn1 C2 S2 N2 O12]'
_cell_volume [349.5637]
_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
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
C C1 2 0.4920 0.4356 0.5831 1
S S2 2 0.2124 0.1930 0.2400 1
N N3 2 0.4792 0.3251 0.7255 1
O O4 2 0.0367 0.3062 0.3230 1
O O5 2 0.0762 0.8126 0.2066 1
O O6 2 0.1721 0.1708 0.0491 1
O O7 2 0.1862 0.9294 0.8348 1
O O8 2 0.2325 0.9944 0.3713 1
O O9 2 0.3878 0.2785 0.2222 1
] | 0.218 | 1.039 | 0.1152 | 0.4643 |
MP | Li4Co3Sn5O16 | data_[Li8Co6Sn10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1423]
_cell_length_b [9.8646]
_cell_length_c [10.5920]
_cell_angle_alpha [89.4714]
_cell_angle_beta [89.7193]
_cell_angle_gamma [89.7534]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Co3Sn5O16]
_chemical_formula_sum '[Li8 Co6 Sn10 O32]'
_cell_volume [641.7408]
_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 0.0136 0.5010 0.9998 1
Li Li1 1 0.0360 0.0145 0.9890 1
Li Li2 1 0.4958 0.1092 0.8310 1
Li Li3 1 0.4991 0.5952 0.1687 1
Li Li4 1 0.5093 0.5022 0.4982 1
Li Li5 1 0.5332 0.0153 0.4890 1
Li Li6 1 0.9913 0.5946 0.6649 1
Li Li7 1 0.9979 0.1070 0.3315 1
Co Co8 1 0.2530 0.2862 0.0874 1
Co Co9 1 0.2568 0.7847 0.9155 1
Co Co10 1 0.4945 0.2868 0.3318 1
Co Co11 1 0.7538 0.7840 0.4137 1
Co Co12 1 0.7558 0.2893 0.5812 1
Co Co13 1 0.9941 0.2874 0.8315 1
Sn Sn14 1 0.0023 0.7837 0.1685 1
Sn Sn15 1 0.2440 0.7868 0.4157 1
Sn Sn16 1 0.2441 0.2842 0.5871 1
Sn Sn17 1 0.4882 0.0150 0.1663 1
Sn Sn18 1 0.4887 0.5034 0.8407 1
Sn Sn19 1 0.4950 0.7864 0.6696 1
Sn Sn20 1 0.7478 0.2848 0.0876 1
Sn Sn21 1 0.7480 0.7863 0.9159 1
Sn Sn22 1 0.9896 0.0180 0.6665 1
Sn Sn23 1 0.9957 0.5048 0.3375 1
O O24 1 0.0035 0.8997 0.3285 1
O O25 1 0.0065 0.6539 0.4834 1
O O26 1 0.0073 0.9000 0.8390 1
O O27 1 0.0099 0.1538 0.5117 1
O O28 1 0.0151 0.1961 0.0081 1
O O29 1 0.0169 0.6885 0.9941 1
O O30 1 0.2222 0.1523 0.7421 1
O O31 1 0.2307 0.6551 0.2579 1
O O32 1 0.2475 0.8967 0.0722 1
O O33 1 0.2484 0.3973 0.9318 1
O O34 1 0.2558 0.9066 0.5803 1
O O35 1 0.2604 0.1597 0.2297 1
O O36 1 0.2672 0.6651 0.7704 1
O O37 1 0.2684 0.3993 0.4140 1
O O38 1 0.4830 0.4106 0.6661 1
O O39 1 0.4843 0.3842 0.1722 1
O O40 1 0.4857 0.6669 0.9837 1
O O41 1 0.4861 0.8936 0.8385 1
O O42 1 0.4946 0.9048 0.3347 1
O O43 1 0.4971 0.6870 0.5019 1
O O44 1 0.5138 0.2006 0.4969 1
O O45 1 0.5163 0.1518 0.0146 1
O O46 1 0.7079 0.1616 0.2523 1
O O47 1 0.7212 0.6552 0.7603 1
O O48 1 0.7423 0.9020 0.5857 1
O O49 1 0.7484 0.4001 0.4276 1
O O50 1 0.7534 0.4115 0.9262 1
O O51 1 0.7609 0.1641 0.7287 1
O O52 1 0.7615 0.9056 0.0803 1
O O53 1 0.7785 0.6533 0.2532 1
O O54 1 0.9835 0.3910 0.6587 1
O O55 1 0.9939 0.4054 0.1666 1
] | 0.5 | 0.039 | 0.205 | 0.0447 |
MP | ScTlS2 | data_[Sc2Tl2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8043]
_cell_length_b [3.8043]
_cell_length_c [15.0151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ScTlS2]
_chemical_formula_sum '[Sc2 Tl2 S4]'
_cell_volume [188.1919]
_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
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
Tl Tl1 2 0.3333 0.6667 0.2500 1
S S2 4 0.3333 0.6667 0.9058 1
] | 0.933 | 0.0 | 0.3024 | 0.0 |
MP | LiMg30MnO32 | data_[Li1Mg30Mn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5196]
_cell_length_b [8.5196]
_cell_length_c [8.4940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiMg30MnO32]
_chemical_formula_sum '[Li1 Mg30 Mn1 O32]'
_cell_volume [616.5183]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.2509 0.2540 1
Mg Mg2 8 0.2500 0.5000 0.2512 1
Mg Mg3 4 0.2471 0.2471 0.5000 1
Mg Mg4 4 0.2513 0.2513 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Mn Mn9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2493 0.2493 0.2492 1
O O11 4 0.0000 0.2503 0.0000 1
O O12 4 0.0000 0.2534 0.5000 1
O O13 4 0.0000 0.5000 0.2484 1
O O14 4 0.2497 0.5000 0.0000 1
O O15 4 0.2505 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2295 1
O O17 2 0.5000 0.5000 0.2492 1
] | 1.53 | 0.004 | 0.3977 | 0.0073 |
MP | LiMnPO4 | data_[Li4Mn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3559]
_cell_length_b [5.6197]
_cell_length_c [8.5021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li4 Mn4 P4 O16]'
_cell_volume [303.6814]
_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 0.2436 0.2500 0.0857 1
Mn Mn1 4 0.0011 0.2500 0.7485 1
P P2 4 0.2459 0.2500 0.3976 1
O O3 8 0.2483 0.0275 0.2837 1
O O4 4 0.0437 0.2500 0.4968 1
O O5 4 0.0551 0.7500 0.0006 1
] | 3.288 | 0.023 | 0.5701 | 0.0295 |
MP | LuOF | data_[Lu4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
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 [5.4703]
_cell_length_b [5.4000]
_cell_length_c [5.4916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LuOF]
_chemical_formula_sum '[Lu4 O4 F4]'
_cell_volume [159.8062]
_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 0.3071 0.5262 0.7130 1
O O1 4 0.4595 0.2465 0.4898 1
F F2 4 0.0575 0.6744 0.3436 1
] | 5.013 | 0.0 | 0.6738 | 0.0 |
MP | Nb6Tl2VCl18 | data_[Nb18Tl6V3Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.2931]
_cell_length_b [9.2931]
_cell_length_c [25.5490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nb6Tl2VCl18]
_chemical_formula_sum '[Nb18 Tl6 V3 Cl54]'
_cell_volume [1910.8398]
_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
[
Nb Nb0 18 0.0446 0.2015 0.5470 1
Tl Tl1 6 0.0000 0.0000 0.2780 1
V V2 3 0.0000 0.0000 0.0000 1
Cl Cl3 18 0.0266 0.2369 0.9425 1
Cl Cl4 18 0.0485 0.2457 0.1676 1
Cl Cl5 18 0.0514 0.2355 0.3892 1
] | 0.26 | 0.024 | 0.1308 | 0.0305 |
MP | Mn2OF3 | data_[Mn8O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6320]
_cell_length_b [6.0319]
_cell_length_c [4.8088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mn2OF3]
_chemical_formula_sum '[Mn8 O4 F12]'
_cell_volume [308.3907]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.2178 0.2500 0.9557 1
O O2 4 0.0671 0.2500 0.6942 1
F F3 8 0.1613 0.0012 0.2526 1
F F4 4 0.1020 0.7500 0.7028 1
] | 0.993 | 0.061 | 0.3136 | 0.0635 |
MP | Te4Mo2WSe2 | data_[Te4Mo2W1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4777]
_cell_length_b [3.4777]
_cell_length_c [31.9647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te4Mo2WSe2]
_chemical_formula_sum '[Te4 Mo2 W1 Se2]'
_cell_volume [334.7934]
_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
[
Te Te0 1 0.0000 0.0000 0.2894 1
Te Te1 1 0.0000 0.0000 0.4045 1
Te Te2 1 0.3333 0.6667 0.5205 1
Te Te3 1 0.3333 0.6667 0.6361 1
Mo Mo4 1 0.0000 0.0000 0.1156 1
Mo Mo5 1 0.3333 0.6667 0.3469 1
W W6 1 0.0000 0.0000 0.5784 1
Se Se7 1 0.3333 0.6667 0.0649 1
Se Se8 1 0.3333 0.6667 0.1664 1
] | 0.046 | 0.084 | 0.0353 | 0.0813 |
MP | HfMg30ZnO32 | data_[Hf1Mg30Zn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6203]
_cell_length_b [8.6203]
_cell_length_c [8.6439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HfMg30ZnO32]
_chemical_formula_sum '[Hf1 Mg30 Zn1 O32]'
_cell_volume [642.3320]
_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
[
Hf Hf0 1 0.5000 0.5000 0.0000 1
Mg Mg1 8 0.0000 0.2469 0.2499 1
Mg Mg2 8 0.2420 0.5000 0.2565 1
Mg Mg3 4 0.2404 0.2404 0.0000 1
Mg Mg4 4 0.2477 0.2477 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Zn Zn9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2519 0.2519 0.2495 1
O O11 4 0.0000 0.2552 0.5000 1
O O12 4 0.0000 0.2734 0.0000 1
O O13 4 0.0000 0.5000 0.2538 1
O O14 4 0.2534 0.5000 0.5000 1
O O15 4 0.2580 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2718 1
O O17 2 0.5000 0.5000 0.2448 1
] | 0.639 | 0.096 | 0.2402 | 0.09 |
MP | Na3CrO4 | data_[Na12Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3514]
_cell_length_b [7.1486]
_cell_length_c [5.6615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na3CrO4]
_chemical_formula_sum '[Na12 Cr4 O16]'
_cell_volume [499.8837]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1633 0.0006 0.7966 1
Na Na1 4 0.0758 0.7500 0.2119 1
Cr Cr2 4 0.0879 0.2500 0.3063 1
O O3 8 0.1566 0.0524 0.2077 1
O O4 4 0.0455 0.7500 0.7877 1
O O5 4 0.0884 0.2500 0.6116 1
] | 1.034 | 0.0 | 0.321 | 0.0 |
MP | K2BeH4(SO5)2 | data_[K8Be4H16S8O40]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2163]
_cell_length_b [11.7297]
_cell_length_c [7.3852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2BeH4(SO5)2]
_chemical_formula_sum '[K8 Be4 H16 S8 O40]'
_cell_volume [967.3202]
_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 0.0909 0.2399 0.9805 1
K K1 4 0.3922 0.0960 0.3169 1
Be Be2 4 0.2367 0.5824 0.4114 1
H H3 4 0.0914 0.5202 0.2003 1
H H4 4 0.1900 0.5887 0.0961 1
H H5 4 0.2985 0.7315 0.8922 1
H H6 4 0.4112 0.6860 0.4738 1
S S7 4 0.1277 0.5535 0.7502 1
S S8 4 0.3650 0.1151 0.8234 1
O O9 4 0.0097 0.5922 0.8035 1
O O10 4 0.1351 0.0718 0.2476 1
O O11 4 0.1397 0.6024 0.5627 1
O O12 4 0.1533 0.5818 0.2144 1
O O13 4 0.2272 0.6006 0.8789 1
O O14 4 0.2666 0.1880 0.7416 1
O O15 4 0.3122 0.0324 0.9565 1
O O16 4 0.3295 0.6891 0.4041 1
O O17 4 0.4217 0.0492 0.6859 1
O O18 4 0.4522 0.1865 0.9381 1
] | 5.438 | 0.0 | 0.6942 | 0.0 |
MP | Te4As2S(OF6)2 | data_[Te16As8S4O8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9133]
_cell_length_b [18.9020]
_cell_length_c [9.0488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te4As2S(OF6)2]
_chemical_formula_sum '[Te16 As8 S4 O8 F48]'
_cell_volume [1683.7752]
_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
[
Te Te0 4 0.1075 0.5717 0.1574 1
Te Te1 4 0.1113 0.7139 0.1251 1
Te Te2 4 0.3809 0.5697 0.2158 1
Te Te3 4 0.3858 0.7126 0.1913 1
As As4 4 0.2276 0.5761 0.6802 1
As As5 4 0.2840 0.1458 0.6195 1
S S6 4 0.2314 0.1305 0.0606 1
O O7 4 0.1021 0.1530 0.1039 1
O O8 4 0.3483 0.1333 0.1742 1
F F9 4 0.0683 0.6110 0.7127 1
F F10 4 0.1489 0.5232 0.5327 1
F F11 4 0.1588 0.1325 0.4622 1
F F12 4 0.1665 0.1994 0.6999 1
F F13 4 0.2102 0.5073 0.8093 1
F F14 4 0.2204 0.0691 0.7076 1
F F15 4 0.2446 0.6475 0.5509 1
F F16 4 0.3076 0.6311 0.8243 1
F F17 4 0.3482 0.2198 0.5298 1
F F18 4 0.3874 0.5425 0.6443 1
F F19 4 0.3970 0.0894 0.5385 1
F F20 4 0.4039 0.1591 0.7778 1
] | 1.237 | 0.128 | 0.355 | 0.112 |
MP | Ca2SnS4 | data_[Ca4Sn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.0850]
_cell_length_b [11.5192]
_cell_length_c [3.9759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca2SnS4]
_chemical_formula_sum '[Ca4 Sn2 S8]'
_cell_volume [324.4877]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0854 0.3149 0.5000 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
S S2 4 0.1323 0.7980 0.0000 1
S S3 4 0.2352 0.0524 0.5000 1
] | 0.867 | 0.028 | 0.2896 | 0.0345 |
MP | Li2FeCo9O20 | data_[Li2Fe1Co9O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9349]
_cell_length_b [7.5083]
_cell_length_c [10.0207]
_cell_angle_alpha [95.6387]
_cell_angle_beta [94.6613]
_cell_angle_gamma [108.9930]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2FeCo9O20]
_chemical_formula_sum '[Li2 Fe1 Co9 O20]'
_cell_volume [346.8423]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1996 0.6522 0.7537 1
Fe Fe1 1 0.0000 0.0000 0.5000 1
Co Co2 2 0.2009 0.9009 0.0053 1
Co Co3 2 0.2013 0.4024 0.4997 1
Co Co4 2 0.3971 0.7969 0.4954 1
Co Co5 2 0.3997 0.3000 0.9952 1
Co Co6 1 0.0000 0.5000 0.0000 1
O O7 2 0.0840 0.3135 0.0940 1
O O8 2 0.0967 0.8022 0.6008 1
O O9 2 0.0981 0.5749 0.3999 1
O O10 2 0.1095 0.0805 0.9037 1
O O11 2 0.2928 0.7187 0.0975 1
O O12 2 0.3046 0.2338 0.5981 1
O O13 2 0.3124 0.4881 0.9027 1
O O14 2 0.3307 0.9829 0.4023 1
O O15 2 0.4852 0.6167 0.5966 1
O O16 2 0.4996 0.8748 0.9041 1
] | 0.051 | 0.033 | 0.0383 | 0.0392 |
MP | BaLa2O4 | data_[Ba8La16O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5467]
_cell_length_b [10.5467]
_cell_length_c [10.5467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [BaLa2O4]
_chemical_formula_sum '[Ba8 La16 O32]'
_cell_volume [1173.1345]
_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 0.0000 0.0000 0.0000 1
La La1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1066 0.3934 0.1066 1
] | 3.703 | 0.024 | 0.5989 | 0.0305 |
MP | Na3GdV2O8 | data_[Na3Gd1V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9586]
_cell_length_b [5.9586]
_cell_length_c [7.2849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na3GdV2O8]
_chemical_formula_sum '[Na3 Gd1 V2 O8]'
_cell_volume [223.9988]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.6939 1
Na Na1 1 0.0000 0.0000 0.0000 1
Gd Gd2 1 0.0000 0.0000 0.5000 1
V V3 2 0.3333 0.6667 0.2242 1
O O4 6 0.1737 0.3474 0.3094 1
O O5 2 0.3333 0.6667 0.9936 1
] | 3.447 | 0.069 | 0.5815 | 0.0698 |
MP | Tb2(MoO4)3 | data_[Tb8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [10.5582]
_cell_length_b [10.5675]
_cell_length_c [10.7500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [Tb2(MoO4)3]
_chemical_formula_sum '[Tb8 Mo12 O48]'
_cell_volume [1199.4228]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0036 0.8124 0.2628 1
Tb Tb1 4 0.1877 0.4981 0.7381 1
Mo Mo2 4 0.0013 0.2071 0.6443 1
Mo Mo3 4 0.2068 0.4935 0.3565 1
Mo Mo4 4 0.2455 0.2465 0.0003 1
O O5 4 0.0035 0.6264 0.6924 1
O O6 4 0.0123 0.8042 0.4793 1
O O7 4 0.1237 0.6261 0.2944 1
O O8 4 0.1256 0.1756 0.0953 1
O O9 4 0.1265 0.0027 0.3088 1
O O10 4 0.1285 0.8752 0.7132 1
O O11 4 0.1389 0.8184 0.0997 1
O O12 4 0.1451 0.3467 0.3014 1
O O13 4 0.1503 0.1442 0.6919 1
O O14 4 0.1749 0.3632 0.9014 1
O O15 4 0.1822 0.6279 0.9046 1
O O16 4 0.1954 0.4940 0.5219 1
] | 3.364 | 0.0 | 0.5756 | 0.0 |
MP | Li4Ni7O12 | data_[Li12Ni21O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9863]
_cell_length_b [9.6807]
_cell_length_c [13.2973]
_cell_angle_alpha [80.6100]
_cell_angle_beta [79.2041]
_cell_angle_gamma [85.3618]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ni7O12]
_chemical_formula_sum '[Li12 Ni21 O36]'
_cell_volume [621.2238]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0526 0.5060 0.8927 1
Li Li1 1 0.1105 0.9966 0.2861 1
Li Li2 1 0.1415 0.7444 0.9728 1
Li Li3 1 0.2340 0.9941 0.0514 1
Li Li4 1 0.2751 0.5054 0.4440 1
Li Li5 1 0.4034 0.5044 0.2156 1
Li Li6 1 0.4478 0.9947 0.6130 1
Li Li7 1 0.4762 0.7576 0.3085 1
Li Li8 1 0.6045 0.5041 0.7800 1
Li Li9 1 0.7257 0.5060 0.5546 1
Li Li10 1 0.7824 0.9975 0.9376 1
Li Li11 1 0.8069 0.7548 0.6417 1
Ni Ni12 1 0.0319 0.7507 0.1941 1
Ni Ni13 1 0.0783 0.2500 0.5840 1
Ni Ni14 1 0.1568 0.5032 0.6681 1
Ni Ni15 1 0.1944 0.2494 0.3631 1
Ni Ni16 1 0.2396 0.7501 0.7510 1
Ni Ni17 1 0.3032 0.2489 0.1372 1
Ni Ni18 1 0.3284 0.9972 0.8323 1
Ni Ni19 1 0.3622 0.7485 0.5265 1
Ni Ni20 1 0.4139 0.2488 0.9165 1
Ni Ni21 1 0.4897 0.5036 0.0014 1
Ni Ni22 1 0.5273 0.2505 0.6955 1
Ni Ni23 1 0.5865 0.7512 0.0835 1
Ni Ni24 1 0.6408 0.2495 0.4705 1
Ni Ni25 1 0.6667 0.9961 0.1697 1
Ni Ni26 1 0.6915 0.7520 0.8605 1
Ni Ni27 1 0.7502 0.2492 0.2500 1
Ni Ni28 1 0.8303 0.5040 0.3298 1
Ni Ni29 1 0.8565 0.2501 0.0285 1
Ni Ni30 1 0.9063 0.7488 0.4189 1
Ni Ni31 1 0.9723 0.2486 0.8057 1
Ni Ni32 1 0.9959 0.9947 0.5038 1
O O33 1 0.0105 0.8575 0.8447 1
O O34 1 0.0573 0.3573 0.2491 1
O O35 1 0.0693 0.6306 0.5404 1
O O36 1 0.1157 0.1304 0.9286 1
O O37 1 0.1211 0.6378 0.3168 1
O O38 1 0.1540 0.8643 0.6146 1
O O39 1 0.2017 0.3580 0.0123 1
O O40 1 0.2111 0.8563 0.4154 1
O O41 1 0.2387 0.1344 0.7075 1
O O42 1 0.2830 0.6409 0.1025 1
O O43 1 0.2841 0.3772 0.7903 1
O O44 1 0.2927 0.1446 0.4873 1
O O45 1 0.3488 0.8600 0.1739 1
O O46 1 0.3862 0.3615 0.5779 1
O O47 1 0.3980 0.6323 0.8737 1
O O48 1 0.4459 0.1387 0.2520 1
O O49 1 0.4558 0.6402 0.6499 1
O O50 1 0.4826 0.8670 0.9496 1
O O51 1 0.5241 0.3625 0.3427 1
O O52 1 0.5429 0.8570 0.7469 1
O O53 1 0.5513 0.1174 0.0462 1
O O54 1 0.5933 0.3666 0.1236 1
O O55 1 0.6013 0.6359 0.4350 1
O O56 1 0.6271 0.1428 0.8202 1
O O57 1 0.6776 0.8566 0.5116 1
O O58 1 0.7144 0.3642 0.9075 1
O O59 1 0.7333 0.6341 0.2112 1
O O60 1 0.7779 0.1384 0.5888 1
O O61 1 0.7881 0.6429 0.9807 1
O O62 1 0.8223 0.8678 0.2789 1
O O63 1 0.8459 0.3625 0.6757 1
O O64 1 0.8933 0.8623 0.0824 1
O O65 1 0.9020 0.1311 0.3777 1
O O66 1 0.9313 0.6375 0.7700 1
O O67 1 0.9504 0.3825 0.4513 1
O O68 1 0.9822 0.1415 0.1574 1
] | 0.025 | 0.034 | 0.0219 | 0.0402 |
MP | K3CrO8 | data_[K6Cr2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.8194]
_cell_length_b [6.8194]
_cell_length_c [7.8253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [K3CrO8]
_chemical_formula_sum '[K6 Cr2 O16]'
_cell_volume [363.9133]
_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
Cr Cr2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1342 0.1342 0.8210 1
O O4 8 0.2063 0.2063 0.9838 1
] | 1.819 | 0.311 | 0.4344 | 0.2141 |
MP | Ca2SnS4 | data_[Ca8Sn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.9564]
_cell_length_b [10.2283]
_cell_length_c [8.9255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca2SnS4]
_chemical_formula_sum '[Ca8 Sn4 S16]'
_cell_volume [908.9513]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1406 0.7996 0.5000 1
Ca Ca1 4 0.1960 0.1474 0.0000 1
Sn Sn2 4 0.0000 0.5000 0.2495 1
S S3 8 0.1738 0.6707 0.2512 1
S S4 4 0.0956 0.3618 0.5000 1
S S5 4 0.1435 0.4078 0.0000 1
] | 0.872 | 0.42 | 0.2906 | 0.2633 |
MP | Tm2MgSe4 | data_[Tm8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3920]
_cell_length_b [8.5625]
_cell_length_c [13.8026]
_cell_angle_alpha [80.9695]
_cell_angle_beta [84.7106]
_cell_angle_gamma [89.9911]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tm2MgSe4]
_chemical_formula_sum '[Tm8 Mg4 Se16]'
_cell_volume [859.0285]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.1364 0.6997 0.7002 1
Tm Tm1 2 0.2416 0.8744 0.0004 1
Tm Tm2 2 0.3683 0.0453 0.3013 1
Tm Tm3 2 0.3685 0.5550 0.2987 1
Mg Mg4 2 0.1325 0.1993 0.7025 1
Mg Mg5 2 0.2488 0.3761 0.9977 1
Se Se6 2 0.0971 0.6473 0.8963 1
Se Se7 2 0.1054 0.1546 0.8918 1
Se Se8 2 0.1766 0.7808 0.3752 1
Se Se9 2 0.1888 0.2810 0.3770 1
Se Se10 2 0.3070 0.9763 0.6250 1
Se Se11 2 0.3079 0.4609 0.6259 1
Se Se12 2 0.3973 0.1015 0.1045 1
Se Se13 2 0.4019 0.5956 0.1026 1
] | 2.264 | 0.193 | 0.4829 | 0.152 |
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