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 | Li2CrSiO4 | data_[Li4Cr2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.5866]
_cell_length_b [5.2747]
_cell_length_c [4.9720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2CrSiO4]
_chemical_formula_sum '[Li4 Cr2 Si2 O8]'
_cell_volume [172.7390]
_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 0.2482 0.3260 0.9922 1
Cr Cr1 2 0.0000 0.7983 0.0051 1
Si Si2 2 0.0000 0.1661 0.4796 1
O O3 4 0.2078 0.3079 0.5913 1
O O4 2 0.0000 0.1842 0.1488 1
O O5 2 0.0000 0.8624 0.5713 1
] | 1.407 | 0.058 | 0.3806 | 0.061 |
MP | Rb3InP2 | data_[Rb24In8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5124]
_cell_length_b [12.6385]
_cell_length_c [16.0861]
_cell_angle_alpha [97.1099]
_cell_angle_beta [106.9263]
_cell_angle_gamma [106.6775]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb3InP2]
_chemical_formula_sum '[Rb24 In8 P16]'
_cell_volume [1726.3600]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0176 0.0986 0.1952 1
Rb Rb1 2 0.0196 0.2651 0.8204 1
Rb Rb2 2 0.0770 0.3937 0.0892 1
Rb Rb3 2 0.1491 0.5858 0.4736 1
Rb Rb4 2 0.1683 0.0763 0.6562 1
Rb Rb5 2 0.2158 0.5843 0.7553 1
Rb Rb6 2 0.3109 0.8802 0.4786 1
Rb Rb7 2 0.3349 0.7478 0.1188 1
Rb Rb8 2 0.3900 0.8772 0.9146 1
Rb Rb9 2 0.3939 0.3969 0.3542 1
Rb Rb10 2 0.4175 0.0688 0.2539 1
Rb Rb11 2 0.4630 0.4213 0.8052 1
In In12 2 0.0771 0.2319 0.4424 1
In In13 2 0.1721 0.1091 0.0108 1
In In14 2 0.4210 0.3562 0.0084 1
In In15 2 0.4383 0.2815 0.5790 1
P P16 2 0.1277 0.9019 0.0394 1
P P17 2 0.1866 0.8013 0.6608 1
P P18 2 0.2303 0.3749 0.5923 1
P P19 2 0.2763 0.1295 0.4311 1
P P20 2 0.2852 0.5128 0.9612 1
P P21 2 0.2939 0.6611 0.3126 1
P P22 2 0.3111 0.1564 0.8909 1
P P23 2 0.3695 0.2793 0.1474 1
] | 0.507 | 0.0 | 0.2069 | 0.0 |
MP | CsLa2CuSe4 | data_[Cs4La8Cu4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3444]
_cell_length_b [15.1787]
_cell_length_c [14.8907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsLa2CuSe4]
_chemical_formula_sum '[Cs4 La8 Cu4 Se16]'
_cell_volume [981.9186]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1054 0.2500 1
La La1 8 0.0000 0.3654 0.0610 1
Cu Cu2 4 0.0000 0.1654 0.7500 1
Se Se3 8 0.0000 0.2590 0.6120 1
Se Se4 4 0.0000 0.0000 0.0000 1
Se Se5 4 0.0000 0.4205 0.2500 1
] | 1.075 | 0.0 | 0.3282 | 0.0 |
MP | CaMg30NiO32 | data_[Ca1Mg30Ni1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5569]
_cell_length_b [8.5569]
_cell_length_c [8.5578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaMg30NiO32]
_chemical_formula_sum '[Ca1 Mg30 Ni1 O32]'
_cell_volume [626.6072]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2531 0.2528 1
Mg Mg2 8 0.2508 0.5000 0.2496 1
Mg Mg3 4 0.2503 0.2503 0.5000 1
Mg Mg4 4 0.2535 0.2535 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 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Ni Ni9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2500 0.2500 0.2495 1
O O11 4 0.0000 0.2521 0.5000 1
O O12 4 0.0000 0.2625 0.0000 1
O O13 4 0.0000 0.5000 0.2518 1
O O14 4 0.2507 0.5000 0.5000 1
O O15 4 0.2511 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2623 1
O O17 2 0.5000 0.5000 0.2512 1
] | 4.24 | 0.014 | 0.6321 | 0.0199 |
MP | Ta4S9Br8 | data_[Ta8S18Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [13.4356]
_cell_length_b [13.4356]
_cell_length_c [7.5848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Ta4S9Br8]
_chemical_formula_sum '[Ta8 S18 Br16]'
_cell_volume [1369.1707]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.0000 0.1755 0.9332 1
S S1 8 0.1297 0.1297 0.1589 1
S S2 8 0.1885 0.1885 0.9301 1
S S3 2 0.0000 0.0000 0.8320 1
Br Br4 8 0.0000 0.2255 0.6151 1
Br Br5 8 0.0000 0.3458 0.0667 1
] | 1.297 | 0.132 | 0.3643 | 0.1146 |
MP | Na5La(WO4)4 | data_[Na20La4W16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.8574]
_cell_length_b [11.8574]
_cell_length_c [11.6290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Na5La(WO4)4]
_chemical_formula_sum '[Na20 La4 W16 O64]'
_cell_volume [1635.0250]
_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 16 0.1211 0.2038 0.7827 1
Na Na1 4 0.0000 0.0000 0.5000 1
La La2 4 0.0000 0.0000 0.0000 1
W W3 16 0.0980 0.1822 0.2677 1
O O4 16 0.0239 0.3502 0.8938 1
O O5 16 0.0617 0.8847 0.8292 1
O O6 16 0.0852 0.3165 0.1881 1
O O7 16 0.1827 0.2800 0.6098 1
] | 4.852 | 0.003 | 0.6656 | 0.0058 |
MP | Cr(ClO)2 | data_[Cr2Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.9838]
_cell_length_b [5.4131]
_cell_length_c [7.7375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cr(ClO)2]
_chemical_formula_sum '[Cr2 Cl4 O4]'
_cell_volume [281.1259]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.3363 0.8242 0.7249 1
Cl Cl1 2 0.1551 0.9448 0.8881 1
Cl Cl2 2 0.2225 0.9360 0.4525 1
O O3 2 0.3467 0.5308 0.7319 1
O O4 2 0.4461 0.4354 0.1986 1
] | 2.418 | 0.104 | 0.4979 | 0.0957 |
MP | Tl2GeS3 | data_[Tl4Ge2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9349]
_cell_length_b [7.0885]
_cell_length_c [8.5842]
_cell_angle_alpha [88.9138]
_cell_angle_beta [68.0763]
_cell_angle_gamma [66.6830]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2GeS3]
_chemical_formula_sum '[Tl4 Ge2 S6]'
_cell_volume [355.3635]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.1371 0.0408 0.6730 1
Tl Tl1 2 0.2781 0.3138 0.1098 1
Ge Ge2 2 0.4299 0.4488 0.6829 1
S S3 2 0.2408 0.5344 0.5045 1
S S4 2 0.2505 0.6900 0.9065 1
S S5 2 0.4918 0.8724 0.2662 1
] | 1.77 | 0.0 | 0.4285 | 0.0 |
MP | WN2 | data_[W4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.8228]
_cell_length_b [5.8228]
_cell_length_c [8.6141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [WN2]
_chemical_formula_sum '[W4 N8]'
_cell_volume [292.0611]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 4 0.0000 0.0000 0.5000 1
N N1 8 0.0750 0.7500 0.6250 1
] | 0.872 | 0.091 | 0.2906 | 0.0864 |
MP | KRe6Se5Cl7O3 | data_[K1Re6Se5Cl7O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0112]
_cell_length_b [9.0605]
_cell_length_c [9.1146]
_cell_angle_alpha [65.1975]
_cell_angle_beta [66.5953]
_cell_angle_gamma [64.8767]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KRe6Se5Cl7O3]
_chemical_formula_sum '[K1 Re6 Se5 Cl7 O3]'
_cell_volume [589.4865]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.4920 0.4998 0.4944 1
Re Re1 1 0.0493 0.2042 0.8855 1
Re Re2 1 0.1058 0.9396 0.7985 1
Re Re3 1 0.1972 0.8938 0.0567 1
Re Re4 1 0.8058 0.1004 0.9407 1
Re Re5 1 0.8803 0.0536 0.2025 1
Re Re6 1 0.9449 0.7944 0.1034 1
Se Se7 1 0.0353 0.7582 0.3556 1
Se Se8 1 0.2430 0.6401 0.9704 1
Se Se9 1 0.3449 0.0485 0.7497 1
Se Se10 1 0.7629 0.3572 0.0415 1
Se Se11 1 0.8550 0.8501 0.8490 1
Cl Cl12 1 0.1152 0.4678 0.7444 1
Cl Cl13 1 0.1411 0.1477 0.1431 1
Cl Cl14 1 0.2426 0.8858 0.5326 1
Cl Cl15 1 0.4625 0.7597 0.1265 1
Cl Cl16 1 0.5393 0.2533 0.8719 1
Cl Cl17 1 0.7392 0.1234 0.4583 1
Cl Cl18 1 0.8569 0.5431 0.2586 1
O O19 1 0.3461 0.3527 0.3441 1
O O20 1 0.7106 0.9648 0.2078 1
O O21 1 0.9709 0.2027 0.7059 1
] | 0.18 | 0.284 | 0.1001 | 0.2009 |
MP | K2U2Cr2H2O17 | data_[K8U8Cr8H8O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.7036]
_cell_length_b [9.6434]
_cell_length_c [13.2639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6319]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2U2Cr2H2O17]
_chemical_formula_sum '[K8 U8 Cr8 H8 O68]'
_cell_volume [1716.8263]
_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 0.0165 0.1101 0.6761 1
K K1 4 0.4211 0.6485 0.5790 1
U U2 4 0.2517 0.6868 0.2938 1
U U3 4 0.2531 0.1743 0.9313 1
Cr Cr4 4 0.2210 0.0628 0.2087 1
Cr Cr5 4 0.2271 0.5494 0.0212 1
H H6 4 0.4441 0.0576 0.6943 1
H H7 4 0.4849 0.2049 0.6825 1
O O8 4 0.0421 0.6581 0.4784 1
O O9 4 0.1048 0.0492 0.2152 1
O O10 4 0.1119 0.5208 0.0253 1
O O11 4 0.1183 0.6994 0.2394 1
O O12 4 0.1209 0.2147 0.8911 1
O O13 4 0.2251 0.5586 0.4299 1
O O14 4 0.2304 0.1363 0.0958 1
O O15 4 0.2325 0.6485 0.9176 1
O O16 4 0.2433 0.0455 0.7873 1
O O17 4 0.2747 0.5950 0.7164 1
O O18 4 0.2781 0.1642 0.3057 1
O O19 4 0.2838 0.1016 0.5117 1
O O20 4 0.2856 0.6329 0.1292 1
O O21 4 0.3866 0.6826 0.3474 1
O O22 4 0.3870 0.1377 0.9760 1
O O23 4 0.4632 0.1429 0.7321 1
O O24 4 0.4994 0.5304 0.0405 1
] | 0.128 | 0.146 | 0.0776 | 0.1236 |
MP | LiFePO4 | data_[Li8Fe8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.1854]
_cell_length_b [5.1103]
_cell_length_c [13.7350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li8 Fe8 P8 O32]'
_cell_volume [714.9144]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0306 0.9287 0.5023 1
Li Li1 4 0.2204 0.5491 0.7502 1
Fe Fe2 4 0.0340 0.0594 0.7526 1
Fe Fe3 4 0.2150 0.5559 0.0007 1
P P4 4 0.0321 0.4341 0.3763 1
P P5 4 0.2162 0.0495 0.1277 1
O O6 4 0.0004 0.8647 0.8796 1
O O7 4 0.0276 0.4366 0.9690 1
O O8 4 0.0327 0.4509 0.7830 1
O O9 4 0.0664 0.9891 0.1264 1
O O10 4 0.1820 0.4874 0.3750 1
O O11 4 0.2216 0.9314 0.7209 1
O O12 4 0.2218 0.9247 0.5349 1
O O13 4 0.2420 0.3502 0.1270 1
] | 3.714 | 0.011 | 0.5996 | 0.0164 |
MP | Ca6La14Mg7Ti13O60 | data_[Ca6La14Mg7Ti13O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5673]
_cell_length_b [5.6020]
_cell_length_c [39.4159]
_cell_angle_alpha [89.8713]
_cell_angle_beta [89.9764]
_cell_angle_gamma [89.6142]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca6La14Mg7Ti13O60]
_chemical_formula_sum '[Ca6 La14 Mg7 Ti13 O60]'
_cell_volume [1229.2836]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0082 0.9643 0.2495 1
Ca Ca1 1 0.0082 0.9660 0.4492 1
Ca Ca2 1 0.5125 0.5392 0.1521 1
Ca Ca3 1 0.5137 0.5410 0.3515 1
Ca Ca4 1 0.9996 0.9688 0.8473 1
Ca Ca5 1 0.9996 0.9694 0.6539 1
La La6 1 0.0003 0.0250 0.7506 1
La La7 1 0.0032 0.0220 0.9449 1
La La8 1 0.0037 0.9744 0.0467 1
La La9 1 0.4888 0.4464 0.8483 1
La La10 1 0.4902 0.4476 0.6528 1
La La11 1 0.4902 0.4637 0.2481 1
La La12 1 0.4912 0.4708 0.0476 1
La La13 1 0.4914 0.4652 0.4472 1
La La14 1 0.5084 0.5302 0.5531 1
La La15 1 0.5111 0.5411 0.9470 1
La La16 1 0.5157 0.5440 0.7506 1
La La17 1 0.9941 0.0261 0.3526 1
La La18 1 0.9943 0.0264 0.1535 1
La La19 1 0.9963 0.0250 0.5546 1
Mg Mg20 1 0.4994 0.9987 0.3999 1
Mg Mg21 1 0.4998 0.9983 0.2007 1
Mg Mg22 1 0.4998 0.0006 0.9987 1
Mg Mg23 1 0.5001 0.9973 0.8008 1
Mg Mg24 1 0.5003 0.9969 0.6997 1
Mg Mg25 1 0.5004 0.9988 0.8981 1
Mg Mg26 1 0.5015 0.9979 0.6023 1
Ti Ti27 1 0.0005 0.4978 0.9974 1
Ti Ti28 1 0.0033 0.5006 0.8001 1
Ti Ti29 1 0.0041 0.5010 0.7012 1
Ti Ti30 1 0.4958 0.9929 0.2996 1
Ti Ti31 1 0.4969 0.9967 0.1011 1
Ti Ti32 1 0.4970 0.9971 0.4988 1
Ti Ti33 1 0.9962 0.4959 0.3008 1
Ti Ti34 1 0.9965 0.4979 0.1010 1
Ti Ti35 1 0.9970 0.4988 0.5003 1
Ti Ti36 1 0.9990 0.5010 0.8962 1
Ti Ti37 1 0.9991 0.5011 0.4003 1
Ti Ti38 1 0.9992 0.5010 0.2006 1
Ti Ti39 1 0.9999 0.5026 0.6036 1
O O40 1 0.0803 0.4880 0.5468 1
O O41 1 0.0832 0.4852 0.9517 1
O O42 1 0.0880 0.4843 0.7499 1
O O43 1 0.0900 0.4839 0.1493 1
O O44 1 0.0909 0.4842 0.3484 1
O O45 1 0.2037 0.2262 0.8919 1
O O46 1 0.2063 0.2246 0.2092 1
O O47 1 0.2065 0.2282 0.8095 1
O O48 1 0.2067 0.2251 0.4087 1
O O49 1 0.2072 0.2289 0.6902 1
O O50 1 0.2072 0.2274 0.6063 1
O O51 1 0.2212 0.2248 0.2905 1
O O52 1 0.2223 0.2352 0.0110 1
O O53 1 0.2253 0.2265 0.0917 1
O O54 1 0.2282 0.2275 0.4900 1
O O55 1 0.2648 0.7174 0.0109 1
O O56 1 0.2669 0.7089 0.8926 1
O O57 1 0.2675 0.7134 0.2085 1
O O58 1 0.2677 0.7126 0.6054 1
O O59 1 0.2679 0.7137 0.4079 1
O O60 1 0.2683 0.7085 0.8092 1
O O61 1 0.2686 0.7089 0.6904 1
O O62 1 0.2687 0.7296 0.0913 1
O O63 1 0.2737 0.7261 0.2903 1
O O64 1 0.2749 0.7256 0.4903 1
O O65 1 0.4078 0.9721 0.7501 1
O O66 1 0.4110 0.9719 0.9498 1
O O67 1 0.4178 0.9798 0.3473 1
O O68 1 0.4182 0.9792 0.1482 1
O O69 1 0.4250 0.9885 0.5469 1
O O70 1 0.5777 0.0152 0.0530 1
O O71 1 0.5894 0.0241 0.2526 1
O O72 1 0.5899 0.0226 0.4518 1
O O73 1 0.5981 0.0418 0.8499 1
O O74 1 0.5982 0.0425 0.6501 1
O O75 1 0.7273 0.2908 0.1910 1
O O76 1 0.7278 0.2827 0.3093 1
O O77 1 0.7278 0.2914 0.3905 1
O O78 1 0.7296 0.2935 0.7093 1
O O79 1 0.7297 0.2758 0.1098 1
O O80 1 0.7302 0.2784 0.5080 1
O O81 1 0.7306 0.2924 0.7906 1
O O82 1 0.7319 0.2901 0.9108 1
O O83 1 0.7348 0.2857 0.5888 1
O O84 1 0.7356 0.2832 0.9941 1
O O85 1 0.7724 0.7696 0.5081 1
O O86 1 0.7736 0.7736 0.1093 1
O O87 1 0.7749 0.7734 0.3089 1
O O88 1 0.7784 0.7643 0.5887 1
O O89 1 0.7817 0.7649 0.9104 1
O O90 1 0.7845 0.7711 0.1913 1
O O91 1 0.7851 0.7713 0.3907 1
O O92 1 0.7875 0.7697 0.9937 1
O O93 1 0.7875 0.7696 0.7906 1
O O94 1 0.7885 0.7702 0.7091 1
O O95 1 0.9125 0.5262 0.8503 1
O O96 1 0.9159 0.5257 0.6489 1
O O97 1 0.9176 0.5211 0.2508 1
O O98 1 0.9186 0.5212 0.4499 1
O O99 1 0.9201 0.5125 0.0529 1
] | 1.197 | 0.032 | 0.3486 | 0.0383 |
MP | HfCuAu2 | data_[Hf2Cu2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1058]
_cell_length_b [11.7687]
_cell_length_c [16.6609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfCuAu2]
_chemical_formula_sum '[Hf2 Cu2 Au4]'
_cell_volume [1981.5176]
_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
[
Hf Hf0 2 0.0000 0.5000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Au Au2 4 0.2447 0.0000 0.0000 1
] | 0.0 | 2.313 | 0.0 | 0.7035 |
MP | K2Li2TiO4 | data_[K8Li8Ti4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7898]
_cell_length_b [8.5278]
_cell_length_c [11.3785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Li2TiO4]
_chemical_formula_sum '[K8 Li8 Ti4 O16]'
_cell_volume [530.6177]
_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 0.2783 0.2172 0.8952 1
K K1 4 0.3165 0.0044 0.1578 1
Li Li2 4 0.1073 0.5494 0.2037 1
Li Li3 4 0.3762 0.0187 0.5742 1
Ti Ti4 4 0.1191 0.7061 0.9274 1
O O5 4 0.1949 0.5970 0.3839 1
O O6 4 0.2091 0.1676 0.6456 1
O O7 4 0.2203 0.6899 0.0973 1
O O8 4 0.2649 0.5314 0.8843 1
] | 4.212 | 0.02 | 0.6305 | 0.0264 |
MP | Er2MgS4 | data_[Er8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1520]
_cell_length_b [8.2641]
_cell_length_c [12.9690]
_cell_angle_alpha [99.3356]
_cell_angle_beta [95.4476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Er2MgS4]
_chemical_formula_sum '[Er8 Mg4 S16]'
_cell_volume [752.8757]
_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
[
Er Er0 2 0.1358 0.7001 0.3031 1
Er Er1 2 0.2418 0.8733 0.9995 1
Er Er2 2 0.3673 0.0445 0.6953 1
Er Er3 2 0.3679 0.5545 0.6980 1
Mg Mg4 2 0.1333 0.2003 0.3002 1
Mg Mg5 2 0.2490 0.3770 0.0031 1
S S6 2 0.0964 0.6467 0.1036 1
S S7 2 0.1055 0.1551 0.1089 1
S S8 2 0.1746 0.7814 0.6266 1
S S9 2 0.1895 0.2813 0.6240 1
S S10 2 0.3061 0.9769 0.3728 1
S S11 2 0.3072 0.4595 0.3726 1
S S12 2 0.3964 0.1023 0.8955 1
S S13 2 0.4025 0.5944 0.8974 1
] | 2.692 | 0.197 | 0.5227 | 0.1543 |
MP | Li3SbH18S4O9 | data_[Li12Sb4H72S16O36]
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
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_13]
_cell_length_a [11.5398]
_cell_length_b [11.5398]
_cell_length_c [11.5398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Li3SbH18S4O9]
_chemical_formula_sum '[Li12 Sb4 H72 S16 O36]'
_cell_volume [1536.7176]
_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 0.0497 0.5497 0.9503 1
Li Li1 4 0.0905 0.9095 0.4095 1
Li Li2 4 0.2051 0.7051 0.7949 1
Sb Sb3 4 0.0384 0.0384 0.0384 1
H H4 12 0.0157 0.2520 0.6565 1
H H5 12 0.0272 0.3052 0.9276 1
H H6 12 0.0374 0.1651 0.7589 1
H H7 12 0.0558 0.2270 0.2673 1
H H8 12 0.0649 0.3105 0.3730 1
H H9 12 0.0770 0.8681 0.6374 1
S S10 12 0.0826 0.6555 0.3452 1
S S11 4 0.0802 0.4198 0.5802 1
O O12 12 0.0137 0.6793 0.8085 1
O O13 12 0.0258 0.8724 0.5682 1
O O14 12 0.1112 0.2557 0.3271 1
] | 2.183 | 0.013 | 0.4747 | 0.0188 |
MP | La(AuF4)3 | data_[La6Au18F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.7638]
_cell_length_b [10.7638]
_cell_length_c [16.7712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [La(AuF4)3]
_chemical_formula_sum '[La6 Au18 F72]'
_cell_volume [1682.7782]
_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
[
La La0 6 0.0000 0.0000 0.2500 1
Au Au1 18 0.0000 0.4109 0.7500 1
F F2 36 0.0137 0.1636 0.3588 1
F F3 18 0.0000 0.2262 0.7500 1
F F4 18 0.0000 0.4092 0.2500 1
] | 2.17 | 0.0 | 0.4733 | 0.0 |
MP | KInI4 | data_[K12In12I48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [14.3718]
_cell_length_b [15.1187]
_cell_length_c [20.0814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [KInI4]
_chemical_formula_sum '[K12 In12 I48]'
_cell_volume [4363.3495]
_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
[
K K0 8 0.0007 0.3017 0.6716 1
K K1 4 0.0000 0.0000 0.4933 1
In In2 8 0.2495 0.2520 0.9999 1
In In3 4 0.0000 0.0000 0.2536 1
I I4 8 0.0617 0.7122 0.0015 1
I I5 8 0.1104 0.1124 0.3258 1
I I6 8 0.1158 0.1010 0.6732 1
I I7 8 0.1744 0.1717 0.8903 1
I I8 8 0.1857 0.1732 0.1173 1
I I9 8 0.2126 0.4299 0.0041 1
] | 2.599 | 0.013 | 0.5145 | 0.0188 |
MP | KWNClF5 | data_[K4W4N4Cl4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
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 [11.6117]
_cell_length_b [7.9224]
_cell_length_c [7.9324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KWNClF5]
_chemical_formula_sum '[K4 W4 N4 Cl4 F20]'
_cell_volume [719.3978]
_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 0.3969 0.0674 0.7379 1
W W1 4 0.2641 0.5173 0.6615 1
N N2 4 0.1368 0.6108 0.7194 1
Cl Cl3 4 0.0178 0.6787 0.7732 1
F F4 4 0.2035 0.2124 0.1452 1
F F5 4 0.2242 0.5463 0.4165 1
F F6 4 0.3447 0.0351 0.3925 1
F F7 4 0.3628 0.7184 0.6728 1
F F8 4 0.4068 0.1004 0.0972 1
] | 3.516 | 0.107 | 0.5863 | 0.0978 |
MP | Cd(InTe2)2 | data_[Cd2In4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.4242]
_cell_length_b [6.4242]
_cell_length_c [12.6577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Cd(InTe2)2]
_chemical_formula_sum '[Cd2 In4 Te8]'
_cell_volume [522.3955]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
In In1 2 0.0000 0.0000 0.5000 1
In In2 2 0.0000 0.5000 0.7500 1
Te Te3 8 0.2262 0.2688 0.3632 1
] | 0.848 | 0.0 | 0.2858 | 0.0 |
MP | BaTi(S2O7)3 | data_[Ba4Ti4S24O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3178]
_cell_length_b [13.3886]
_cell_length_c [18.4440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaTi(S2O7)3]
_chemical_formula_sum '[Ba4 Ti4 S24 O84]'
_cell_volume [1804.6705]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0613 0.7458 0.5090 1
Ti Ti1 4 0.2990 0.1323 0.7540 1
S S2 4 0.0602 0.7331 0.2319 1
S S3 4 0.2140 0.0114 0.9011 1
S S4 4 0.2150 0.0220 0.5981 1
S S5 4 0.2621 0.1479 0.3366 1
S S6 4 0.3995 0.5483 0.6238 1
S S7 4 0.4411 0.1955 0.5947 1
O O8 4 0.0578 0.0776 0.5704 1
O O9 4 0.0609 0.1954 0.7276 1
O O10 4 0.0772 0.1360 0.2815 1
O O11 4 0.0972 0.7265 0.6615 1
O O12 4 0.1263 0.5814 0.4164 1
O O13 4 0.1775 0.0445 0.8235 1
O O14 4 0.1914 0.0938 0.9502 1
O O15 4 0.2001 0.1516 0.4096 1
O O16 4 0.2056 0.6950 0.2780 1
O O17 4 0.2379 0.0291 0.6798 1
O O18 4 0.2386 0.5786 0.0739 1
O O19 4 0.2549 0.0216 0.1309 1
O O20 4 0.2942 0.2449 0.0633 1
O O21 4 0.3357 0.2496 0.3159 1
O O22 4 0.3767 0.6307 0.5738 1
O O23 4 0.3768 0.7102 0.9282 1
O O24 4 0.3771 0.0682 0.3161 1
O O25 4 0.4011 0.0776 0.5715 1
O O26 4 0.4306 0.5221 0.4042 1
O O27 4 0.4362 0.1932 0.6763 1
O O28 4 0.4771 0.5828 0.6978 1
] | 2.733 | 0.0 | 0.5263 | 0.0 |
MP | H4CS(NO)2 | data_[H16C4S4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [7.9513]
_cell_length_b [8.1229]
_cell_length_c [8.3951]
_cell_angle_alpha [61.9641]
_cell_angle_beta [65.9750]
_cell_angle_gamma [87.7884]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4CS(NO)2]
_chemical_formula_sum '[H16 C4 S4 N8 O8]'
_cell_volume [429.2094]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0368 0.8066 0.2278 1
H H1 2 0.0403 0.2964 0.2405 1
H H2 2 0.2129 0.3249 0.7543 1
H H3 2 0.2223 0.9595 0.2548 1
H H4 2 0.2231 0.5467 0.7427 1
H H5 2 0.2399 0.4180 0.2167 1
H H6 2 0.4456 0.9074 0.2292 1
H H7 2 0.4600 0.1546 0.3696 1
C C8 2 0.0224 0.5543 0.2317 1
C C9 2 0.2905 0.7313 0.2096 1
S S10 2 0.2342 0.9859 0.6688 1
S S11 2 0.4549 0.6025 0.1674 1
N N12 2 0.1044 0.4101 0.2307 1
N N13 2 0.1118 0.7023 0.2230 1
N N14 2 0.1502 0.4371 0.7552 1
N N15 2 0.3205 0.8785 0.2318 1
O O16 2 0.0315 0.9523 0.7335 1
O O17 2 0.2913 0.0908 0.7464 1
O O18 2 0.3107 0.8088 0.7087 1
O O19 2 0.3184 0.1165 0.4305 1
] | 3.026 | 0.096 | 0.5503 | 0.09 |
MP | La10S19 | data_[La20S38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [9.1495]
_cell_length_b [9.1495]
_cell_length_c [16.3694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [La10S19]
_chemical_formula_sum '[La20 S38]'
_cell_volume [1370.3337]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0982 0.2089 0.1273 1
La La1 8 0.1036 0.1942 0.6485 1
La La2 4 0.0000 0.5000 0.3630 1
S S3 8 0.0514 0.7196 0.4989 1
S S4 8 0.0989 0.2013 0.8255 1
S S5 8 0.1021 0.1963 0.3123 1
S S6 8 0.1405 0.6688 0.0000 1
S S7 4 0.0000 0.5000 0.1828 1
S S8 2 0.0000 0.0000 0.0000 1
] | 0.442 | 0.0 | 0.1889 | 0.0 |
MP | TbAl3(BO3)4 | data_[Tb3Al9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.3629]
_cell_length_b [9.3629]
_cell_length_c [7.3299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [TbAl3(BO3)4]
_chemical_formula_sum '[Tb3 Al9 B12 O36]'
_cell_volume [556.4759]
_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
[
Tb Tb0 3 0.0000 0.0000 0.5000 1
Al Al1 9 0.0000 0.5556 0.5000 1
B B2 9 0.0000 0.4429 0.0000 1
B B3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0330 0.2169 0.6885 1
O O5 9 0.0000 0.5913 0.0000 1
O O6 9 0.0000 0.8512 0.0000 1
] | 5.514 | 0.004 | 0.6977 | 0.0073 |
MP | H5CSN2ClO4 | data_[H10C2S2N4Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7326]
_cell_length_b [7.5822]
_cell_length_c [9.2646]
_cell_angle_alpha [99.1757]
_cell_angle_beta [104.2964]
_cell_angle_gamma [94.0307]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5CSN2ClO4]
_chemical_formula_sum '[H10 C2 S2 N4 Cl2 O8]'
_cell_volume [382.6856]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.2121 0.5582 0.3750 1
H H1 2 0.2258 0.3791 0.9066 1
H H2 2 0.2883 0.1699 0.9108 1
H H3 2 0.4281 0.0831 0.2739 1
H H4 2 0.4885 0.4273 0.7703 1
C C5 2 0.4235 0.8291 0.2576 1
S S6 2 0.2519 0.8169 0.3811 1
N N7 2 0.3637 0.2991 0.9210 1
N N8 2 0.4729 0.3050 0.8011 1
Cl Cl9 2 0.0287 0.6947 0.7526 1
O O10 2 0.0144 0.6418 0.8965 1
O O11 2 0.2112 0.4181 0.3769 1
O O12 2 0.2430 0.6350 0.7084 1
O O13 2 0.4668 0.9830 0.2063 1
] | 2.49 | 0.618 | 0.5046 | 0.3392 |
MP | Ce3Dy2O9 | data_[Ce6Dy4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Dy 1.2200 1.7500 1.1310
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.8562]
_cell_length_b [3.8562]
_cell_length_c [27.2305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Ce3Dy2O9]
_chemical_formula_sum '[Ce6 Dy4 O18]'
_cell_volume [404.9162]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.5000 0.6492 1
Ce Ce1 2 0.0000 0.5000 0.2500 1
Dy Dy2 4 0.0000 0.5000 0.0555 1
O O3 4 0.0000 0.0000 0.0915 1
O O4 4 0.0000 0.0000 0.1953 1
O O5 4 0.0000 0.0000 0.2965 1
O O6 4 0.0000 0.0000 0.3953 1
O O7 2 0.0000 0.0000 0.5000 1
] | 1.735 | 0.066 | 0.4242 | 0.0675 |
MP | K2ScPCO7 | data_[K4Sc2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
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 [5.7228]
_cell_length_b [6.9110]
_cell_length_c [9.7834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2ScPCO7]
_chemical_formula_sum '[K4 Sc2 P2 C2 O14]'
_cell_volume [386.8842]
_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 0.2473 0.5167 0.2338 1
Sc Sc1 2 0.2242 0.7500 0.6391 1
P P2 2 0.2822 0.2500 0.5668 1
C C3 2 0.2703 0.7500 0.9031 1
O O4 4 0.2375 0.0642 0.6512 1
O O5 2 0.0649 0.7500 0.8395 1
O O6 2 0.1181 0.2500 0.4373 1
O O7 2 0.2970 0.7500 0.0302 1
O O8 2 0.4476 0.7500 0.8170 1
O O9 2 0.4566 0.7500 0.4796 1
] | 4.374 | 0.0 | 0.6398 | 0.0 |
MP | CaSn2S5 | data_[Ca2Sn4S10]
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 [P-1]
_cell_length_a [7.0938]
_cell_length_b [7.1555]
_cell_length_c [9.0808]
_cell_angle_alpha [104.8335]
_cell_angle_beta [103.8812]
_cell_angle_gamma [105.7782]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaSn2S5]
_chemical_formula_sum '[Ca2 Sn4 S10]'
_cell_volume [404.3611]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3463 0.6632 0.7428 1
Sn Sn1 2 0.3216 0.6780 0.2494 1
Sn Sn2 1 0.0000 0.0000 0.0000 1
Sn Sn3 1 0.0000 0.0000 0.5000 1
S S4 2 0.0782 0.6605 0.3963 1
S S5 2 0.0945 0.9057 0.7486 1
S S6 2 0.2778 0.3575 0.0476 1
S S7 2 0.3347 0.9092 0.0957 1
S S8 2 0.3635 0.2663 0.5383 1
] | 0.835 | 0.094 | 0.2832 | 0.0886 |
MP | Li6ZnO4 | data_[Li12Zn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [6.5980]
_cell_length_b [6.5980]
_cell_length_c [4.7049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li6ZnO4]
_chemical_formula_sum '[Li12 Zn2 O8]'
_cell_volume [204.8172]
_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 0.2181 0.7819 0.0000 1
Li Li1 4 0.0000 0.5000 0.4549 1
Zn Zn2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.2635 0.7161 1
] | 3.512 | 0.0 | 0.586 | 0.0 |
MP | Cs2SmAuCl6 | data_[Cs8Sm4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sm 1.1700 1.8500 1.2290
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9719]
_cell_length_b [10.9719]
_cell_length_c [10.9719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2SmAuCl6]
_chemical_formula_sum '[Cs8 Sm4 Au4 Cl24]'
_cell_volume [1320.8091]
_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
Sm Sm1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2463 1
] | 2.23 | 0.092 | 0.4795 | 0.0871 |
MP | Na4Hf2(GeO4)3 | data_[Na24Hf12Ge18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.5284]
_cell_length_b [9.5284]
_cell_length_c [22.6342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Na4Hf2(GeO4)3]
_chemical_formula_sum '[Na24 Hf12 Ge18 O72]'
_cell_volume [1779.6601]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 18 0.0000 0.3792 0.2500 1
Na Na1 6 0.0000 0.0000 0.0000 1
Hf Hf2 12 0.0000 0.0000 0.3561 1
Ge Ge3 18 0.0000 0.2927 0.7500 1
O O4 36 0.0199 0.1964 0.6867 1
O O5 36 0.0212 0.1795 0.4176 1
] | 3.746 | 0.0 | 0.6017 | 0.0 |
MP | Os2Pb3N4 | data_[Os8Pb12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [6.5196]
_cell_length_b [10.4697]
_cell_length_c [10.3190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Os2Pb3N4]
_chemical_formula_sum '[Os8 Pb12 N16]'
_cell_volume [704.3603]
_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 0.2078 0.7500 0.2500 1
Os Os1 4 0.2500 0.0000 0.2545 1
Pb Pb2 8 0.1891 0.6552 0.8874 1
Pb Pb3 4 0.2500 0.0000 0.9095 1
N N4 8 0.0902 0.6094 0.3519 1
N N5 8 0.1819 0.1386 0.3867 1
] | 0.013 | 0.412 | 0.013 | 0.2599 |
MP | RhF3 | data_[Rh6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0108]
_cell_length_b [5.0108]
_cell_length_c [13.8386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [RhF3]
_chemical_formula_sum '[Rh6 F18]'
_cell_volume [300.9159]
_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
[
Rh Rh0 6 0.0000 0.0000 0.0000 1
F F1 18 0.0000 0.3403 0.7500 1
] | 0.863 | 0.0 | 0.2888 | 0.0 |
MP | N2O | data_[N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6273]
_cell_length_b [4.3727]
_cell_length_c [5.4001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [N2O]
_chemical_formula_sum '[N8 O4]'
_cell_volume [156.4897]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
N N0 4 0.1274 0.7500 0.7900 1
N N1 4 0.1372 0.7500 0.0011 1
O O2 4 0.1143 0.7500 0.5693 1
] | 4.743 | 0.257 | 0.6599 | 0.1871 |
MP | Nb3ZnFe3(O6F)2 | data_[Nb3Zn1Fe3O12F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7274]
_cell_length_b [5.1657]
_cell_length_c [11.0319]
_cell_angle_alpha [92.7877]
_cell_angle_beta [90.3153]
_cell_angle_gamma [90.6153]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb3ZnFe3(O6F)2]
_chemical_formula_sum '[Nb3 Zn1 Fe3 O12 F2]'
_cell_volume [269.0631]
_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
[
Nb Nb0 1 0.0814 0.8090 0.6204 1
Nb Nb1 1 0.5089 0.7152 0.8391 1
Nb Nb2 1 0.5105 0.7696 0.3377 1
Zn Zn3 1 0.4976 0.2508 0.1801 1
Fe Fe4 1 0.0187 0.2672 0.4008 1
Fe Fe5 1 0.0339 0.7823 0.0934 1
Fe Fe6 1 0.0379 0.2401 0.8830 1
O O7 1 0.2113 0.5818 0.9480 1
O O8 1 0.2194 0.5364 0.7028 1
O O9 1 0.2206 0.6250 0.4569 1
O O10 1 0.2331 0.0116 0.7739 1
O O11 1 0.2564 0.0662 0.2994 1
O O12 1 0.2683 0.5800 0.1925 1
O O13 1 0.7059 0.4039 0.8400 1
O O14 1 0.7119 0.7977 0.6738 1
O O15 1 0.7242 0.9131 0.1850 1
O O16 1 0.7291 0.4478 0.3171 1
O O17 1 0.7630 0.9292 0.9338 1
O O18 1 0.7658 0.9645 0.4421 1
F F19 1 0.2259 0.1042 0.0380 1
F F20 1 0.2261 0.1464 0.5471 1
] | 1.753 | 0.189 | 0.4264 | 0.1497 |
MP | NaSmTiO4 | data_[Na2Sm2Ti2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7432]
_cell_length_b [3.7432]
_cell_length_c [13.0149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NaSmTiO4]
_chemical_formula_sum '[Na2 Sm2 Ti2 O8]'
_cell_volume [182.3613]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.4173 1
Sm Sm1 2 0.0000 0.5000 0.1068 1
Ti Ti2 2 0.0000 0.5000 0.7316 1
O O3 4 0.0000 0.0000 0.2303 1
O O4 2 0.0000 0.5000 0.5956 1
O O5 2 0.0000 0.5000 0.9321 1
] | 2.418 | 0.014 | 0.4979 | 0.0199 |
MP | Si(Hg2Se3)2 | data_[Si4Hg16Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.2250]
_cell_length_b [7.6234]
_cell_length_c [13.1842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Si(Hg2Se3)2]
_chemical_formula_sum '[Si4 Hg16 Se24]'
_cell_volume [1248.5866]
_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
[
Si Si0 4 0.4089 0.2688 0.6030 1
Hg Hg1 4 0.1599 0.6126 0.5415 1
Hg Hg2 4 0.1761 0.0945 0.3576 1
Hg Hg3 4 0.3466 0.4490 0.8452 1
Hg Hg4 4 0.4745 0.1994 0.1910 1
Se Se5 4 0.1660 0.2574 0.8522 1
Se Se6 4 0.2257 0.2554 0.5546 1
Se Se7 4 0.2868 0.7440 0.7320 1
Se Se8 4 0.4542 0.0250 0.5234 1
Se Se9 4 0.4794 0.2284 0.7866 1
Se Se10 4 0.4817 0.4896 0.0532 1
] | 0.144 | 0.018 | 0.0848 | 0.0243 |
MP | Mg7TiAl6Si8(H4O19)2 | data_[Mg7Ti1Al6Si8H8O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
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 [P3]
_cell_length_a [12.2924]
_cell_length_b [12.2924]
_cell_length_c [5.0647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Mg7TiAl6Si8(H4O19)2]
_chemical_formula_sum '[Mg7 Ti1 Al6 Si8 H8 O38]'
_cell_volume [662.7578]
_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 3 0.0868 0.4256 0.9980 1
Mg Mg1 3 0.4254 0.3386 0.4996 1
Mg Mg2 1 0.0000 0.0000 0.6901 1
Ti Ti3 1 0.0000 0.0000 0.1909 1
Al Al4 3 0.0701 0.6516 0.9894 1
Al Al5 3 0.4184 0.0697 0.4923 1
Si Si6 3 0.1468 0.8435 0.4728 1
Si Si7 3 0.3034 0.1470 0.9803 1
Si Si8 1 0.3333 0.6667 0.7792 1
Si Si9 1 0.6667 0.3333 0.2806 1
H H10 3 0.1227 0.5658 0.4249 1
H H11 3 0.5567 0.1222 0.9250 1
H H12 1 0.3333 0.6667 0.2711 1
H H13 1 0.6667 0.3333 0.7717 1
O O14 3 0.0464 0.5224 0.3177 1
O O15 3 0.0638 0.7229 0.6686 1
O O16 3 0.0711 0.9221 0.4245 1
O O17 3 0.0721 0.3533 0.6285 1
O O18 3 0.1481 0.0707 0.9532 1
O O19 3 0.1760 0.7932 0.1904 1
O O20 3 0.1922 0.6119 0.8946 1
O O21 3 0.3438 0.0647 0.1703 1
O O22 3 0.3552 0.2831 0.1299 1
O O23 3 0.3792 0.1742 0.6931 1
O O24 3 0.5225 0.4763 0.8166 1
O O25 3 0.5802 0.1925 0.3976 1
O O26 1 0.3333 0.6667 0.4618 1
O O27 1 0.6667 0.3333 0.9627 1
] | 2.571 | 0.048 | 0.512 | 0.0526 |
MP | Tb2Te3 | data_[Tb32Te48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.7404]
_cell_length_b [12.3768]
_cell_length_c [26.5552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Tb2Te3]
_chemical_formula_sum '[Tb32 Te48]'
_cell_volume [2872.6986]
_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
[
Tb Tb0 16 0.0000 0.0000 0.0826 1
Tb Tb1 16 0.0000 0.0000 0.2501 1
Te Te2 32 0.0015 0.2500 0.4173 1
Te Te3 16 0.0008 0.2500 0.7500 1
] | 0.552 | 0.0 | 0.2187 | 0.0 |
MP | Cs2MnO4 | data_[Cs8Mn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5789]
_cell_length_b [6.4100]
_cell_length_c [11.3908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2MnO4]
_chemical_formula_sum '[Cs8 Mn4 O16]'
_cell_volume [626.3931]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0127 0.2500 0.3065 1
Cs Cs1 4 0.1690 0.7500 0.0887 1
Mn Mn2 4 0.2361 0.7500 0.4196 1
O O3 8 0.1932 0.0385 0.8529 1
O O4 4 0.0426 0.7500 0.4152 1
O O5 4 0.2076 0.2500 0.0601 1
] | 0.636 | 0.0 | 0.2395 | 0.0 |
MP | K2RbGaI6 | data_[K8Rb4Ga4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.5274]
_cell_length_b [12.5274]
_cell_length_c [12.5274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2RbGaI6]
_chemical_formula_sum '[K8 Rb4 Ga4 I24]'
_cell_volume [1965.9847]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2242 1
] | 0.985 | 0.194 | 0.3121 | 0.1526 |
MP | Li2Nb(PO4)2 | data_[Li4Nb2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.0411]
_cell_length_b [4.8482]
_cell_length_c [10.3960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2Nb(PO4)2]
_chemical_formula_sum '[Li4 Nb2 P4 O16]'
_cell_volume [304.4792]
_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 0.5457 0.2567 0.9980 1
Li Li1 2 0.7574 0.2799 0.2846 1
Nb Nb2 2 0.2403 0.2249 0.7204 1
P P3 2 0.2547 0.3359 0.4003 1
P P4 2 0.7385 0.1933 0.5947 1
O O5 2 0.0590 0.4590 0.3204 1
O O6 2 0.2455 0.4289 0.5429 1
O O7 2 0.2688 0.0183 0.3908 1
O O8 2 0.4540 0.4921 0.3366 1
O O9 2 0.5281 0.0488 0.6656 1
O O10 2 0.7248 0.4967 0.1078 1
O O11 2 0.7420 0.0736 0.4604 1
O O12 2 0.9412 0.0744 0.6774 1
] | 0.303 | 0.094 | 0.1458 | 0.0886 |
MP | Ba3TiO5 | data_[Ba12Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.4175]
_cell_length_b [7.4175]
_cell_length_c [12.0051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba3TiO5]
_chemical_formula_sum '[Ba12 Ti4 O20]'
_cell_volume [660.5101]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1814 0.3186 0.0000 1
Ba Ba1 4 0.0000 0.0000 0.2500 1
Ti Ti2 4 0.0000 0.5000 0.2500 1
O O3 16 0.1383 0.3617 0.6572 1
O O4 4 0.0000 0.0000 0.0000 1
] | 2.483 | 0.008 | 0.504 | 0.0128 |
MP | AsS2NF10 | data_[As8S16N8F80]
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
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.0846]
_cell_length_b [12.3144]
_cell_length_c [15.1513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AsS2NF10]
_chemical_formula_sum '[As8 S16 N8 F80]'
_cell_volume [1881.5754]
_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
[
As As0 8 0.2345 0.1131 0.9173 1
S S1 8 0.0143 0.1653 0.1652 1
S S2 8 0.1409 0.1559 0.5973 1
N N3 8 0.1022 0.2308 0.6772 1
F F4 8 0.0803 0.6775 0.2518 1
F F5 8 0.0866 0.0479 0.8846 1
F F6 8 0.1068 0.0772 0.2096 1
F F7 8 0.1114 0.0411 0.6400 1
F F8 8 0.1155 0.6794 0.9534 1
F F9 8 0.1677 0.2412 0.8912 1
F F10 8 0.1715 0.1290 0.0279 1
F F11 8 0.1966 0.0132 0.4493 1
F F12 8 0.1969 0.6002 0.8110 1
F F13 8 0.2036 0.6500 0.6108 1
] | 4.545 | 0.04 | 0.6493 | 0.0456 |
MP | GeH10(N2F3)2 | data_[Ge2H20N8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0787]
_cell_length_b [5.3497]
_cell_length_c [11.8560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GeH10(N2F3)2]
_chemical_formula_sum '[Ge2 H20 N8 F12]'
_cell_volume [363.1841]
_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
[
Ge Ge0 2 0.0000 0.0000 0.0000 1
H H1 4 0.1600 0.6542 0.2068 1
H H2 4 0.2638 0.0222 0.8307 1
H H3 4 0.2791 0.5911 0.8697 1
H H4 4 0.4266 0.5245 0.2400 1
H H5 4 0.4608 0.2228 0.5834 1
N N6 4 0.3087 0.6081 0.2774 1
N N7 4 0.4077 0.6657 0.8412 1
F F8 4 0.0765 0.2003 0.1319 1
F F9 4 0.1187 0.2337 0.9176 1
F F10 4 0.2862 0.6460 0.5566 1
] | 4.896 | 0.071 | 0.6679 | 0.0714 |
MP | Ti(NCl)3 | data_[Ti2N6Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8831]
_cell_length_b [7.0586]
_cell_length_c [7.8546]
_cell_angle_alpha [89.8755]
_cell_angle_beta [83.1400]
_cell_angle_gamma [78.6190]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti(NCl)3]
_chemical_formula_sum '[Ti2 N6 Cl6]'
_cell_volume [317.3912]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.2804 0.0656 0.8701 1
N N1 2 0.2026 0.3641 0.3174 1
N N2 2 0.2952 0.2438 0.2212 1
N N3 2 0.3932 0.1138 0.1174 1
Cl Cl4 2 0.1051 0.7802 0.0340 1
Cl Cl5 2 0.2373 0.9174 0.6305 1
Cl Cl6 2 0.3773 0.3288 0.7590 1
] | 2.318 | 0.287 | 0.4882 | 0.2024 |
MP | LaTeAs | data_[La4Te4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8917]
_cell_length_b [4.2063]
_cell_length_c [10.4228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaTeAs]
_chemical_formula_sum '[La4 Te4 As4]'
_cell_volume [345.9855]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2236 0.2500 0.3443 1
Te Te1 4 0.0937 0.2500 0.6507 1
As As2 4 0.0901 0.2500 0.0387 1
] | 0.127 | 0.0 | 0.0772 | 0.0 |
MP | DyAl3(BO3)4 | data_[Dy3Al9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.3603]
_cell_length_b [9.3603]
_cell_length_c [7.3119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [DyAl3(BO3)4]
_chemical_formula_sum '[Dy3 Al9 B12 O36]'
_cell_volume [554.8046]
_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
[
Dy Dy0 3 0.0000 0.0000 0.5000 1
Al Al1 9 0.0000 0.5558 0.5000 1
B B2 9 0.0000 0.4432 0.0000 1
B B3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0329 0.2166 0.6879 1
O O5 9 0.0000 0.5915 0.0000 1
O O6 9 0.0000 0.8513 0.0000 1
] | 5.543 | 0.004 | 0.699 | 0.0073 |
MP | Na2ZnPHO5 | data_[Na8Zn4P4H4O20]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6403]
_cell_length_b [10.0171]
_cell_length_c [5.8539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ZnPHO5]
_chemical_formula_sum '[Na8 Zn4 P4 H4 O20]'
_cell_volume [489.5447]
_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 0.3031 0.6442 0.1856 1
Na Na1 4 0.3849 0.1700 0.6462 1
Zn Zn2 4 0.0108 0.1404 0.7817 1
P P3 4 0.2967 0.0077 0.1372 1
H H4 4 0.0405 0.1255 0.3704 1
O O5 4 0.0163 0.6931 0.0577 1
O O6 4 0.1534 0.0008 0.2603 1
O O7 4 0.2304 0.0647 0.8769 1
O O8 4 0.3614 0.6334 0.6170 1
O O9 4 0.4209 0.1062 0.2822 1
] | 3.614 | 0.0 | 0.593 | 0.0 |
MP | Rb2S2O7 | data_[Rb8S8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7351]
_cell_length_b [7.8438]
_cell_length_c [13.1996]
_cell_angle_alpha [99.8194]
_cell_angle_beta [91.6938]
_cell_angle_gamma [92.2459]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2S2O7]
_chemical_formula_sum '[Rb8 S8 O28]'
_cell_volume [787.9821]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1160 0.8755 0.1322 1
Rb Rb1 2 0.2150 0.2944 0.3719 1
Rb Rb2 2 0.2233 0.6214 0.8452 1
Rb Rb3 2 0.4437 0.2042 0.6575 1
S S4 2 0.0655 0.7599 0.3910 1
S S5 2 0.2785 0.3865 0.1071 1
S S6 2 0.2976 0.7246 0.5826 1
S S7 2 0.3416 0.1389 0.9152 1
O O8 2 0.0300 0.6120 0.3087 1
O O9 2 0.0841 0.1780 0.5525 1
O O10 2 0.1602 0.2608 0.1426 1
O O11 2 0.1807 0.8127 0.6568 1
O O12 2 0.1810 0.8939 0.3617 1
O O13 2 0.1844 0.6572 0.4715 1
O O14 2 0.1917 0.5042 0.0503 1
O O15 2 0.2279 0.0051 0.9460 1
O O16 2 0.2499 0.2472 0.8532 1
O O17 2 0.3509 0.5569 0.6031 1
O O18 2 0.4071 0.4684 0.1853 1
O O19 2 0.4104 0.2710 0.0239 1
O O20 2 0.4412 0.8360 0.5579 1
O O21 2 0.4952 0.9206 0.1266 1
] | 4.931 | 0.006 | 0.6697 | 0.0101 |
MP | Cs2TeOF4 | data_[Cs8Te4O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.8180]
_cell_length_b [15.0825]
_cell_length_c [7.3264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2TeOF4]
_chemical_formula_sum '[Cs8 Te4 O4 F16]'
_cell_volume [753.3820]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2436 0.2500 1
Cs Cs1 4 0.0000 0.4358 0.7500 1
Te Te2 4 0.0000 0.1094 0.7500 1
O O3 4 0.0000 0.2302 0.7500 1
F F4 16 0.2232 0.1089 0.5498 1
] | 5.032 | 0.0 | 0.6747 | 0.0 |
MP | Na2Hg3S4 | data_[Na8Hg12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.5813]
_cell_length_b [14.2491]
_cell_length_c [8.4416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2Hg3S4]
_chemical_formula_sum '[Na8 Hg12 S16]'
_cell_volume [911.9090]
_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 0.0647 0.6068 0.1181 1
Hg Hg1 8 0.2302 0.1935 0.7780 1
Hg Hg2 4 0.0000 0.0000 0.0000 1
S S3 8 0.0096 0.2316 0.1066 1
S S4 8 0.2395 0.5173 0.8465 1
] | 1.65 | 0.0 | 0.4135 | 0.0 |
MP | Li2ZnCr3(SO4)6 | data_[Li2Zn1Cr3S6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3816]
_cell_length_b [8.4169]
_cell_length_c [8.9555]
_cell_angle_alpha [90.9425]
_cell_angle_beta [116.6201]
_cell_angle_gamma [119.7658]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2ZnCr3(SO4)6]
_chemical_formula_sum '[Li2 Zn1 Cr3 S6 O24]'
_cell_volume [466.4818]
_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 0.0535 0.2333 0.6288 1
Li Li1 1 0.8091 0.5740 0.6258 1
Zn Zn2 1 0.6655 0.8393 0.5266 1
Cr Cr3 1 0.2967 0.6559 0.9390 1
Cr Cr4 1 0.3013 0.1473 0.4520 1
Cr Cr5 1 0.7100 0.3522 0.0661 1
S S6 1 0.1955 0.7420 0.2459 1
S S7 1 0.2093 0.9666 0.7448 1
S S8 1 0.4984 0.5331 0.7521 1
S S9 1 0.5013 0.4508 0.2516 1
S S10 1 0.7826 0.2453 0.7461 1
S S11 1 0.8041 0.0545 0.2528 1
O O12 1 0.0447 0.0092 0.7042 1
O O13 1 0.1213 0.7666 0.7532 1
O O14 1 0.1791 0.7025 0.0768 1
O O15 1 0.2595 0.9774 0.6030 1
O O16 1 0.2725 0.9479 0.2968 1
O O17 1 0.3153 0.3398 0.6095 1
O O18 1 0.3434 0.7035 0.3827 1
O O19 1 0.3455 0.3168 0.2994 1
O O20 1 0.3843 0.4840 0.0918 1
O O21 1 0.3918 0.6214 0.7703 1
O O22 1 0.4093 0.1003 0.9163 1
O O23 1 0.6098 0.3633 0.2291 1
O O24 1 0.6112 0.9018 0.0932 1
O O25 1 0.6112 0.5013 0.9174 1
O O26 1 0.6322 0.2895 0.6085 1
O O27 1 0.6517 0.6522 0.6980 1
O O28 1 0.6778 0.6347 0.4028 1
O O29 1 0.6987 0.0410 0.6983 1
O O30 1 0.7713 0.0499 0.4053 1
O O31 1 0.8174 0.3093 0.9183 1
O O32 1 0.8670 0.2478 0.2294 1
O O33 1 0.9777 0.6174 0.2224 1
O O34 1 0.9822 0.0297 0.2952 1
O O35 1 0.9911 0.3670 0.7537 1
] | 0.72 | 0.027 | 0.2588 | 0.0335 |
MP | Na2W(OF2)2 | data_[Na8W4O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1382]
_cell_length_b [18.7134]
_cell_length_c [5.5406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2W(OF2)2]
_chemical_formula_sum '[Na8 W4 O8 F16]'
_cell_volume [532.7429]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2294 0.7500 1
Na Na1 4 0.0000 0.4488 0.2500 1
W W2 4 0.0000 0.1073 0.2500 1
O O3 8 0.2283 0.0481 0.1153 1
F F4 8 0.1984 0.1942 0.1057 1
F F5 8 0.2103 0.1259 0.5406 1
] | 4.285 | 0.0 | 0.6347 | 0.0 |
MP | LiYSe2 | data_[Li3Y3Se6]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0728]
_cell_length_b [4.0728]
_cell_length_c [19.5356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiYSe2]
_chemical_formula_sum '[Li3 Y3 Se6]'
_cell_volume [280.6402]
_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 3 -0.0000 -0.0000 0.5000 1
Y Y1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2489 1
] | 1.524 | 0.0 | 0.3969 | 0.0 |
MP | LiCrP2O7 | data_[Li4Cr4P8O28]
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
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 [6.9588]
_cell_length_b [8.2630]
_cell_length_c [8.9869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5623]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCrP2O7]
_chemical_formula_sum '[Li4 Cr4 P8 O28]'
_cell_volume [469.9959]
_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 0.2871 0.0484 0.1567 1
Cr Cr1 4 0.2344 0.0800 0.6137 1
P P2 4 0.0580 0.7299 0.2432 1
P P3 4 0.4668 0.7358 0.5356 1
O O4 4 0.0114 0.5824 0.1203 1
O O5 4 0.1091 0.6186 0.6789 1
O O6 4 0.1155 0.2386 0.1919 1
O O7 4 0.2573 0.6591 0.3981 1
O O8 4 0.3723 0.2492 0.0409 1
O O9 4 0.4185 0.6025 0.0944 1
O O10 4 0.4706 0.0990 0.8362 1
] | 2.533 | 0.044 | 0.5086 | 0.0492 |
MP | Li2VP4O13 | data_[Li4V2P8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0816]
_cell_length_b [7.9417]
_cell_length_c [13.7449]
_cell_angle_alpha [80.3164]
_cell_angle_beta [82.5343]
_cell_angle_gamma [81.2484]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2VP4O13]
_chemical_formula_sum '[Li4 V2 P8 O26]'
_cell_volume [537.3208]
_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 0.0793 0.3215 0.0045 1
Li Li1 2 0.3550 0.3519 0.4845 1
V V2 2 0.4383 0.0542 0.2584 1
P P3 2 0.0073 0.8995 0.1505 1
P P4 2 0.1361 0.7889 0.6378 1
P P5 2 0.2968 0.6674 0.2991 1
P P6 2 0.3400 0.5775 0.8183 1
O O7 2 0.0340 0.7441 0.2464 1
O O8 2 0.0894 0.8242 0.0576 1
O O9 2 0.1405 0.6384 0.7355 1
O O10 2 0.1660 0.1409 0.3604 1
O O11 2 0.1707 0.0379 0.1699 1
O O12 2 0.1843 0.5339 0.9168 1
O O13 2 0.2390 0.5260 0.3805 1
O O14 2 0.2574 0.7099 0.5484 1
O O15 2 0.2909 0.9300 0.6589 1
O O16 2 0.2949 0.0302 0.8374 1
O O17 2 0.4193 0.8159 0.3260 1
O O18 2 0.4630 0.2926 0.1897 1
O O19 2 0.4993 0.3987 0.7914 1
] | 1.864 | 0.046 | 0.4397 | 0.0509 |
MP | LiCr2P3O13 | data_[Li4Cr8P12O52]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3917]
_cell_length_b [14.0409]
_cell_length_c [8.4267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4737]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCr2P3O13]
_chemical_formula_sum '[Li4 Cr8 P12 O52]'
_cell_volume [1001.3081]
_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 0.2500 0.2500 0.0000 1
Cr Cr1 8 0.2457 0.0832 0.6728 1
P P2 8 0.0549 0.2963 0.4439 1
P P3 4 0.0000 0.0094 0.7500 1
O O4 8 0.0558 0.0546 0.4269 1
O O5 8 0.0970 0.3427 0.0949 1
O O6 8 0.1266 0.2289 0.6142 1
O O7 8 0.1374 0.0756 0.7950 1
O O8 8 0.1709 0.3720 0.4647 1
O O9 8 0.1743 0.4808 0.7696 1
O O10 4 0.0000 0.2367 0.2500 1
] | 1.323 | 0.099 | 0.3682 | 0.0922 |
MP | Ca(C2N3)2 | data_[Ca4C16N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7615]
_cell_length_b [6.2534]
_cell_length_c [7.9433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca(C2N3)2]
_chemical_formula_sum '[Ca4 C16 N24]'
_cell_volume [630.2831]
_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 0.0866 0.7500 1
C C1 8 0.0847 0.3723 0.4087 1
C C2 8 0.2287 0.4854 0.8068 1
N N3 8 0.0346 0.2367 0.4669 1
N N4 8 0.1311 0.4703 0.8414 1
N N5 8 0.1844 0.0139 0.2296 1
] | 4.554 | 0.126 | 0.6498 | 0.1107 |
MP | Li2CrO3 | data_[Li8Cr4O12]
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 [Pnna]
_cell_length_a [4.9991]
_cell_length_b [4.9399]
_cell_length_c [8.3746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Li2CrO3]
_chemical_formula_sum '[Li8 Cr4 O12]'
_cell_volume [206.8095]
_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 0.2500 0.0000 0.0726 1
Li Li1 4 0.2500 0.0000 0.7632 1
Cr Cr2 4 0.2500 0.0000 0.4129 1
O O3 8 0.0830 0.2189 0.5722 1
O O4 4 0.1067 0.2500 0.2500 1
] | 0.699 | 0.102 | 0.2541 | 0.0943 |
MP | BaLi2P2O7 | data_[Ba8Li16P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2243]
_cell_length_b [12.3502]
_cell_length_c [13.9963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6635]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaLi2P2O7]
_chemical_formula_sum '[Ba8 Li16 P16 O56]'
_cell_volume [1248.6895]
_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 0.1862 0.0256 0.1214 1
Li Li1 8 0.0349 0.2344 0.5088 1
Li Li2 4 0.0000 0.2326 0.2500 1
Li Li3 4 0.0000 0.2341 0.7500 1
P P4 8 0.1809 0.3948 0.6195 1
P P5 8 0.2204 0.3701 0.1347 1
O O6 8 0.0069 0.3262 0.6345 1
O O7 8 0.0871 0.2769 0.1130 1
O O8 8 0.0928 0.4814 0.1220 1
O O9 8 0.1229 0.1138 0.9372 1
O O10 8 0.1719 0.1113 0.3011 1
O O11 8 0.2138 0.1333 0.7609 1
O O12 8 0.2386 0.1257 0.4796 1
] | 5.369 | 0.002 | 0.691 | 0.0042 |
MP | Sb8Cl2O11 | data_[Sb32Cl8O44]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.6997]
_cell_length_b [11.5523]
_cell_length_c [14.2461]
_cell_angle_alpha [78.3505]
_cell_angle_beta [76.4138]
_cell_angle_gamma [72.8337]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb8Cl2O11]
_chemical_formula_sum '[Sb32 Cl8 O44]'
_cell_volume [1618.6307]
_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
[
Sb Sb0 2 0.0068 0.6207 0.1872 1
Sb Sb1 2 0.0115 0.1007 0.0681 1
Sb Sb2 2 0.0184 0.6136 0.5583 1
Sb Sb3 2 0.0314 0.8510 0.3107 1
Sb Sb4 2 0.1582 0.4210 0.0315 1
Sb Sb5 2 0.1602 0.1497 0.3167 1
Sb Sb6 2 0.1753 0.9116 0.5585 1
Sb Sb7 2 0.1879 0.6662 0.7980 1
Sb Sb8 2 0.2759 0.3769 0.6387 1
Sb Sb9 2 0.2966 0.6272 0.3914 1
Sb Sb10 2 0.3095 0.8605 0.1345 1
Sb Sb11 2 0.3095 0.1270 0.8599 1
Sb Sb12 2 0.3349 0.4024 0.2462 1
Sb Sb13 2 0.3396 0.1430 0.4946 1
Sb Sb14 2 0.3624 0.8885 0.7293 1
Sb Sb15 2 0.3693 0.6503 0.9743 1
Cl Cl16 2 0.4699 0.1838 0.0870 1
Cl Cl17 2 0.4911 0.3695 0.4031 1
Cl Cl18 2 0.4920 0.8944 0.3510 1
Cl Cl19 2 0.4994 0.6384 0.1680 1
O O20 2 0.0091 0.9965 0.3785 1
O O21 2 0.0096 0.7604 0.8592 1
O O22 2 0.0180 0.7360 0.6422 1
O O23 2 0.0260 0.4715 0.9111 1
O O24 2 0.0782 0.4683 0.6884 1
O O25 2 0.0979 0.7278 0.4318 1
O O26 2 0.1100 0.9710 0.1612 1
O O27 2 0.1731 0.1373 0.9821 1
O O28 2 0.1811 0.4551 0.1681 1
O O29 2 0.1848 0.0936 0.4569 1
O O30 2 0.2044 0.2818 0.7895 1
O O31 2 0.2121 0.8270 0.7010 1
O O32 2 0.2152 0.2708 0.5722 1
O O33 2 0.2169 0.5729 0.9635 1
O O34 2 0.2185 0.5393 0.5322 1
O O35 2 0.2225 0.5356 0.3224 1
O O36 2 0.2329 0.7974 0.2731 1
O O37 2 0.2385 0.0127 0.8103 1
O O38 2 0.2433 0.7673 0.0605 1
O O39 2 0.2570 0.2718 0.3350 1
O O40 2 0.2914 0.0002 0.6000 1
O O41 2 0.3050 0.7427 0.8503 1
] | 2.883 | 0.0 | 0.5388 | 0.0 |
MP | BaU(SeO4)2 | data_[Ba4U4Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8352]
_cell_length_b [9.0179]
_cell_length_c [13.8261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaU(SeO4)2]
_chemical_formula_sum '[Ba4 U4 Se8 O32]'
_cell_volume [933.9953]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3248 0.5689 0.3141 1
U U1 4 0.2363 0.0900 0.2887 1
Se Se2 4 0.0409 0.7093 0.6162 1
Se Se3 4 0.3452 0.0838 0.5563 1
O O4 4 0.0214 0.1029 0.1809 1
O O5 4 0.0564 0.6054 0.1356 1
O O6 4 0.1668 0.1878 0.8589 1
O O7 4 0.2084 0.6484 0.7270 1
O O8 4 0.2811 0.5193 0.9429 1
O O9 4 0.3553 0.2115 0.2144 1
O O10 4 0.4533 0.5526 0.5164 1
O O11 4 0.4542 0.5503 0.1458 1
] | 0.413 | 0.617 | 0.1805 | 0.3388 |
MP | Rb2SnHgTe4 | data_[Rb4Sn2Hg2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [9.0741]
_cell_length_b [9.0741]
_cell_length_c [7.6070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Rb2SnHgTe4]
_chemical_formula_sum '[Rb4 Sn2 Hg2 Te8]'
_cell_volume [626.3533]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.0000 1
Sn Sn1 2 0.0000 0.0000 0.5000 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
Te Te3 8 0.1676 0.1676 0.7366 1
] | 0.691 | 0.0 | 0.2522 | 0.0 |
MP | Li4V3CrO8 | data_[Li4V3Cr1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1966]
_cell_length_b [5.9723]
_cell_length_c [5.2103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li4V3CrO8]
_chemical_formula_sum '[Li4 V3 Cr1 O8]'
_cell_volume [152.0170]
_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 0.0000 0.2519 0.0000 1
Li Li1 1 0.0000 0.0000 0.5000 1
Li Li2 1 0.0000 0.5000 0.5000 1
V V3 2 0.5000 0.2501 0.5000 1
V V4 1 0.5000 0.0000 0.0000 1
Cr Cr5 1 0.5000 0.5000 0.0000 1
O O6 4 0.2706 0.2530 0.7609 1
O O7 2 0.2748 0.0000 0.2583 1
O O8 2 0.2780 0.5000 0.2568 1
] | 1.004 | 0.028 | 0.3156 | 0.0345 |
MP | NaSm9Si6(SO12)2 | data_[Na1Sm9Si6S2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.8919]
_cell_length_b [9.8919]
_cell_length_c [6.7719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [NaSm9Si6(SO12)2]
_chemical_formula_sum '[Na1 Sm9 Si6 S2 O24]'
_cell_volume [573.8511]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.3333 0.6667 0.4934 1
Sm Sm1 3 0.4142 0.3219 0.2508 1
Sm Sm2 3 0.4311 0.0785 0.7478 1
Sm Sm3 1 0.0000 0.0000 0.5032 1
Sm Sm4 1 0.0000 0.0000 0.9963 1
Sm Sm5 1 0.3333 0.6667 0.0079 1
Si Si6 3 0.0453 0.3017 0.2471 1
Si Si7 3 0.0803 0.7165 0.7507 1
S S8 1 0.6667 0.3333 0.0010 1
S S9 1 0.6667 0.3333 0.4923 1
O O10 3 0.0104 0.5948 0.5640 1
O O11 3 0.0116 0.8370 0.7498 1
O O12 3 0.0246 0.5986 0.9443 1
O O13 3 0.0616 0.8617 0.2499 1
O O14 3 0.1569 0.4880 0.2395 1
O O15 3 0.1889 0.4603 0.7592 1
O O16 3 0.3037 0.0741 0.0553 1
O O17 3 0.3044 0.0692 0.4436 1
] | 3.0 | 0.0 | 0.5482 | 0.0 |
MP | Li3CuS2 | data_[Li12Cu4S8]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.2930]
_cell_length_b [12.0767]
_cell_length_c [5.3378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li3CuS2]
_chemical_formula_sum '[Li12 Cu4 S8]'
_cell_volume [341.1982]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2411 0.4278 0.9841 1
Li Li1 4 0.0000 0.2513 0.2500 1
Cu Cu2 4 0.0000 0.2446 0.7500 1
S S3 8 0.2475 0.3717 0.5044 1
] | 2.39 | 0.042 | 0.4952 | 0.0474 |
MP | FeWClO4 | data_[Fe2W2Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
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 [6.7998]
_cell_length_b [6.7998]
_cell_length_c [5.5769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [FeWClO4]
_chemical_formula_sum '[Fe2 W2 Cl2 O8]'
_cell_volume [257.8593]
_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
[
Fe Fe0 2 0.0000 0.5000 0.7278 1
W W1 2 0.0000 0.0000 0.0000 1
Cl Cl2 2 0.0000 0.5000 0.3256 1
O O3 8 0.0000 0.2163 0.8102 1
] | 1.244 | 0.074 | 0.3561 | 0.0737 |
MP | Rb2U(ClO)4 | data_[Rb2U1Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7565]
_cell_length_b [6.9948]
_cell_length_c [7.5784]
_cell_angle_alpha [78.5879]
_cell_angle_beta [76.5889]
_cell_angle_gamma [61.5290]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2U(ClO)4]
_chemical_formula_sum '[Rb2 U1 Cl4 O4]'
_cell_volume [304.6591]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3104 0.2566 0.2463 1
U U1 1 0.0000 0.0000 0.0000 1
Cl Cl2 2 0.0170 0.7852 0.3372 1
Cl Cl3 2 0.2182 0.6215 0.8558 1
O O4 2 0.2716 0.9920 0.0020 1
O O5 2 0.4854 0.7680 0.4173 1
] | 0.608 | 0.643 | 0.2327 | 0.3478 |
MP | LiCr2(PO4)3 | data_[Li4Cr8P12O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3143]
_cell_length_b [8.6526]
_cell_length_c [14.4457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCr2(PO4)3]
_chemical_formula_sum '[Li4 Cr8 P12 O48]'
_cell_volume [849.2492]
_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 0.3618 0.2157 0.1805 1
Cr Cr1 4 0.1380 0.5275 0.3837 1
Cr Cr2 4 0.3649 0.5359 0.1136 1
P P3 4 0.0390 0.1182 0.6474 1
P P4 4 0.2543 0.6095 0.6421 1
P P5 4 0.4739 0.2480 0.0089 1
O O6 4 0.0044 0.0266 0.7268 1
O O7 4 0.0422 0.6123 0.6085 1
O O8 4 0.0431 0.2048 0.1613 1
O O9 4 0.1159 0.5711 0.9757 1
O O10 4 0.2457 0.0788 0.6760 1
O O11 4 0.2659 0.5540 0.5443 1
O O12 4 0.3265 0.1348 0.9178 1
O O13 4 0.3266 0.6742 0.3968 1
O O14 4 0.3543 0.7297 0.1820 1
O O15 4 0.3797 0.0075 0.2401 1
O O16 4 0.3870 0.1763 0.5677 1
O O17 4 0.4941 0.6253 0.0552 1
] | 0.326 | 0.043 | 0.1534 | 0.0483 |
MP | Li2VBO4 | data_[Li4V2B2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.7503]
_cell_length_b [5.1835]
_cell_length_c [7.8497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2VBO4]
_chemical_formula_sum '[Li4 V2 B2 O8]'
_cell_volume [153.8505]
_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 0.5000 0.3097 0.9955 1
Li Li1 2 0.7545 0.1480 0.7469 1
V V2 2 0.0152 0.3243 0.5057 1
B B3 2 0.2416 0.1790 0.2477 1
O O4 2 0.1449 0.3141 0.0485 1
O O5 2 0.3323 0.0969 0.7429 1
O O6 2 0.5482 0.3101 0.4484 1
O O7 2 0.9313 0.1920 0.2508 1
] | 2.351 | 0.1 | 0.4915 | 0.0929 |
MP | La3TaO7 | data_[La6Ta2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.7608]
_cell_length_b [11.1523]
_cell_length_c [3.9685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [La3TaO7]
_chemical_formula_sum '[La6 Ta2 O14]'
_cell_volume [343.4768]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2500 0.2500 0.5000 1
La La1 2 0.0000 0.0000 0.0000 1
Ta Ta2 2 0.0000 0.5000 0.0000 1
O O3 8 0.1902 0.3760 0.0000 1
O O4 4 0.0000 0.1304 0.5000 1
O O5 2 0.0000 0.5000 0.5000 1
] | 3.539 | 0.024 | 0.5879 | 0.0305 |
MP | Ba2AgBi | data_[Ba8Ag4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4961]
_cell_length_b [8.4961]
_cell_length_c [8.4961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2AgBi]
_chemical_formula_sum '[Ba8 Ag4 Bi4]'
_cell_volume [613.2697]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Ag Ag1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
] | 0.058 | 0.017 | 0.0423 | 0.0232 |
MP | Te3MoCl16 | data_[Te12Mo4Cl64]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [16.3437]
_cell_length_b [13.1203]
_cell_length_c [12.5957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Te3MoCl16]
_chemical_formula_sum '[Te12 Mo4 Cl64]'
_cell_volume [2700.9613]
_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 8 0.1383 0.4012 0.9971 1
Te Te1 4 0.0000 0.1357 0.7332 1
Mo Mo2 4 0.0000 0.3298 0.4774 1
Cl Cl3 8 0.1023 0.2498 0.5858 1
Cl Cl4 8 0.1066 0.4197 0.3788 1
Cl Cl5 8 0.1094 0.0653 0.8331 1
Cl Cl6 8 0.1479 0.2562 0.1102 1
Cl Cl7 8 0.2250 0.3397 0.8627 1
Cl Cl8 8 0.2424 0.4906 0.0884 1
Cl Cl9 4 0.0000 0.0005 0.6104 1
Cl Cl10 4 0.0000 0.2042 0.3528 1
Cl Cl11 4 0.0000 0.3077 0.8888 1
Cl Cl12 4 0.0000 0.4768 0.6022 1
] | 0.053 | 0.001 | 0.0394 | 0.0024 |
MP | Y2MgGa | data_[Y4Mg2Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.4955]
_cell_length_b [12.6405]
_cell_length_c [17.8473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2MgGa]
_chemical_formula_sum '[Y4 Mg2 Ga2]'
_cell_volume [2818.9804]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2241 0.5000 0.5000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Ga Ga2 2 0.0000 0.5000 0.5000 1
] | 0.092 | 2.546 | 0.0604 | 0.7353 |
MP | Li4MoO5 | data_[Li8Mo2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [6.5983]
_cell_length_b [6.5983]
_cell_length_c [4.2757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Li4MoO5]
_chemical_formula_sum '[Li8 Mo2 O10]'
_cell_volume [186.1550]
_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 0.0963 0.6859 0.4987 1
Mo Mo1 2 0.0000 0.0000 0.9501 1
O O2 8 0.0874 0.7254 0.0137 1
O O3 2 0.0000 0.0000 0.5187 1
] | 2.88 | 0.021 | 0.5386 | 0.0275 |
MP | Ba(HO2)2 | data_[Ba4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.1926]
_cell_length_b [9.5652]
_cell_length_c [8.5495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba(HO2)2]
_chemical_formula_sum '[Ba4 H8 O16]'
_cell_volume [339.1951]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3733 0.2043 0.8700 1
H H1 4 0.0437 0.6038 0.3483 1
H H2 4 0.2067 0.5715 0.8731 1
O O3 4 0.0499 0.6923 0.9321 1
O O4 4 0.1549 0.5032 0.6492 1
O O5 4 0.2032 0.6990 0.3409 1
O O6 4 0.3365 0.0018 0.3126 1
] | 2.943 | 0.102 | 0.5437 | 0.0943 |
MP | Sr4Bi2O | data_[Sr8Bi4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0642]
_cell_length_b [5.0642]
_cell_length_c [17.7249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr4Bi2O]
_chemical_formula_sum '[Sr8 Bi4 O2]'
_cell_volume [454.5717]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.1670 1
Sr Sr1 4 0.0000 0.5000 0.0000 1
Bi Bi2 4 0.0000 0.0000 0.3613 1
O O3 2 0.0000 0.0000 0.0000 1
] | 0.628 | 0.002 | 0.2375 | 0.0042 |
MP | Li3Al(BO3)2 | data_[Li6Al2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9191]
_cell_length_b [6.3285]
_cell_length_c [8.0457]
_cell_angle_alpha [73.4773]
_cell_angle_beta [89.0553]
_cell_angle_gamma [89.0960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Al(BO3)2]
_chemical_formula_sum '[Li6 Al2 B4 O12]'
_cell_volume [240.0733]
_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 0.1700 0.7633 0.3886 1
Li Li1 2 0.1765 0.4691 0.7384 1
Li Li2 2 0.3186 0.6024 0.0706 1
Al Al3 2 0.3500 0.9445 0.7251 1
B B4 2 0.1650 0.1763 0.0927 1
B B5 2 0.3424 0.3211 0.4300 1
O O6 2 0.1191 0.8366 0.8944 1
O O7 2 0.2116 0.4923 0.3210 1
O O8 2 0.2274 0.2036 0.5905 1
O O9 2 0.2899 0.3393 0.9703 1
O O10 2 0.3133 0.0182 0.2181 1
O O11 2 0.3883 0.7428 0.6053 1
] | 4.825 | 0.021 | 0.6642 | 0.0275 |
MP | Cs5YO4 | data_[Cs20Y4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9173]
_cell_length_b [13.4354]
_cell_length_c [7.5746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs5YO4]
_chemical_formula_sum '[Cs20 Y4 O16]'
_cell_volume [1199.7637]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0087 0.5756 0.2625 1
Cs Cs1 4 0.1481 0.1814 0.8325 1
Cs Cs2 4 0.2311 0.6969 0.9988 1
Cs Cs3 4 0.3712 0.0724 0.5615 1
Cs Cs4 4 0.4992 0.1438 0.0787 1
Y Y5 4 0.2549 0.5331 0.6122 1
O O6 4 0.0995 0.6114 0.6501 1
O O7 4 0.2390 0.1227 0.1872 1
O O8 4 0.2738 0.5389 0.3327 1
O O9 4 0.3989 0.6065 0.7651 1
] | 1.934 | 0.0 | 0.4478 | 0.0 |
MP | Y(CuSe)3 | data_[Y6Cu18Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.0334]
_cell_length_b [7.0334]
_cell_length_c [19.8997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y(CuSe)3]
_chemical_formula_sum '[Y6 Cu18 Se18]'
_cell_volume [852.5190]
_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
[
Y Y0 6 0.0000 0.0000 0.1664 1
Cu Cu1 18 0.0014 0.3457 0.6246 1
Se Se2 18 0.0012 0.3282 0.4175 1
] | 1.182 | 0.015 | 0.3461 | 0.021 |
MP | Tl5Re6Se8Cl7 | data_[Tl30Re36Se48Cl42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [9.5884]
_cell_length_b [9.5884]
_cell_length_c [52.8150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Tl5Re6Se8Cl7]
_chemical_formula_sum '[Tl30 Re36 Se48 Cl42]'
_cell_volume [4205.1594]
_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
[
Tl Tl0 18 0.0313 0.3646 0.9167 1
Tl Tl1 6 0.0000 0.0000 0.1529 1
Tl Tl2 6 0.0000 0.0000 0.3468 1
Re Re3 18 0.0312 0.1728 0.0206 1
Re Re4 18 0.1728 0.0314 0.4794 1
Se Se5 18 0.0006 0.6058 0.3531 1
Se Se6 18 0.0618 0.3340 0.9802 1
Se Se7 6 0.0000 0.0000 0.0593 1
Se Se8 6 0.0000 0.0000 0.4407 1
Cl Cl9 18 0.0118 0.7445 0.6183 1
Cl Cl10 18 0.0761 0.3990 0.0484 1
Cl Cl11 6 0.0000 0.0000 0.2581 1
] | 2.016 | 0.004 | 0.4569 | 0.0073 |
MP | K2Al2Si3(HO5)2 | data_[K16Al16Si24H16O80]
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
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 [Fdd2]
_cell_length_a [19.9622]
_cell_length_b [20.0085]
_cell_length_c [6.5066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [K2Al2Si3(HO5)2]
_chemical_formula_sum '[K16 Al16 Si24 H16 O80]'
_cell_volume [2598.8313]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.1050 0.3542 0.6268 1
Al Al1 16 0.0784 0.4452 0.1387 1
Si Si2 16 0.0556 0.0801 0.8750 1
Si Si3 8 0.0000 0.0000 0.2499 1
H H4 16 0.0179 0.2328 0.2223 1
O O5 16 0.0211 0.4052 0.3038 1
O O6 16 0.0484 0.4510 0.8833 1
O O7 16 0.0505 0.0470 0.1110 1
O O8 16 0.0935 0.0280 0.7204 1
O O9 16 0.0984 0.1480 0.8961 1
] | 3.223 | 0.259 | 0.5653 | 0.1881 |
MP | CrP2O7 | data_[Cr4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9360]
_cell_length_b [8.3253]
_cell_length_c [6.7935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrP2O7]
_chemical_formula_sum '[Cr4 P8 O28]'
_cell_volume [499.0026]
_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
[
Cr Cr0 4 0.0000 0.3139 0.5000 1
P P1 4 0.1939 0.5000 0.9452 1
P P2 4 0.2238 0.0000 0.5586 1
O O3 8 0.1099 0.3450 0.8272 1
O O4 8 0.1327 0.1524 0.4742 1
O O5 4 0.1386 0.5000 0.4964 1
O O6 4 0.1443 0.0000 0.0214 1
O O7 4 0.1882 0.5000 0.1759 1
] | 0.17 | 0.133 | 0.096 | 0.1153 |
MP | Ba17Tm16Zn8Pt4O57 | data_[Ba34Tm32Zn16Pt8O114]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [22.9702]
_cell_length_b [22.9702]
_cell_length_c [5.7236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba17Tm16Zn8Pt4O57]
_chemical_formula_sum '[Ba34 Tm32 Zn16 Pt8 O114]'
_cell_volume [3019.9462]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0577 0.4321 0.5000 1
Ba Ba1 8 0.1117 0.7241 0.0000 1
Ba Ba2 8 0.1495 0.8431 0.5000 1
Ba Ba3 8 0.1890 0.2679 0.0000 1
Ba Ba4 2 0.0000 0.0000 0.0000 1
Tm Tm5 8 0.0063 0.7514 0.5000 1
Tm Tm6 8 0.0114 0.9008 0.5000 1
Tm Tm7 8 0.0495 0.3252 0.0000 1
Tm Tm8 8 0.0519 0.1717 0.0000 1
Zn Zn9 8 0.0753 0.8674 0.0000 1
Zn Zn10 8 0.1200 0.2878 0.5000 1
Pt Pt11 8 0.0825 0.6443 0.5000 1
O O12 16 0.0212 0.6686 0.2585 1
O O13 16 0.0270 0.8249 0.2508 1
O O14 16 0.0645 0.0897 0.2519 1
O O15 16 0.0706 0.2469 0.2470 1
O O16 16 0.1224 0.3554 0.2423 1
O O17 8 0.0544 0.4350 0.0000 1
O O18 8 0.1069 0.7319 0.5000 1
O O19 8 0.1578 0.8421 0.0000 1
O O20 8 0.2009 0.2610 0.5000 1
O O21 2 0.0000 0.0000 0.5000 1
] | 2.263 | 0.0 | 0.4828 | 0.0 |
MP | TbP5O14 | data_[Tb4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8363]
_cell_length_b [9.0174]
_cell_length_c [13.0096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TbP5O14]
_chemical_formula_sum '[Tb4 P20 O56]'
_cell_volume [1036.5754]
_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 0.2228 0.6881 0.5013 1
P P1 4 0.0078 0.0055 0.2000 1
P P2 4 0.1829 0.2444 0.0000 1
P P3 4 0.2544 0.0450 0.6653 1
P P4 4 0.2718 0.0496 0.3356 1
P P5 4 0.4937 0.5029 0.3291 1
O O6 4 0.0281 0.1897 0.4950 1
O O7 4 0.0858 0.6180 0.3549 1
O O8 4 0.0894 0.6160 0.6465 1
O O9 4 0.0922 0.0726 0.7112 1
O O10 4 0.1265 0.0973 0.2714 1
O O11 4 0.2109 0.0820 0.9996 1
O O12 4 0.2672 0.5976 0.8850 1
O O13 4 0.2759 0.5963 0.1098 1
O O14 4 0.2765 0.1901 0.5993 1
O O15 4 0.2909 0.1857 0.4105 1
O O16 4 0.3672 0.0794 0.7565 1
O O17 4 0.4079 0.0822 0.2614 1
O O18 4 0.4161 0.6156 0.6197 1
O O19 4 0.4193 0.6234 0.3883 1
] | 5.573 | 0.0 | 0.7004 | 0.0 |
MP | Eu2FeH6 | data_[Eu8Fe4H24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2805]
_cell_length_b [7.2805]
_cell_length_c [7.2805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Eu2FeH6]
_chemical_formula_sum '[Eu8 Fe4 H24]'
_cell_volume [385.9072]
_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 8 0.2500 0.2500 0.2500 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
H H2 24 0.0000 0.0000 0.2221 1
] | 0.072 | 0.0 | 0.05 | 0.0 |
MP | Ti4(Ni5O8)3 | data_[Ti4Ni15O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9518]
_cell_length_b [5.9518]
_cell_length_c [14.5042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ti4(Ni5O8)3]
_chemical_formula_sum '[Ti4 Ni15 O24]'
_cell_volume [444.9652]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.3760 1
Ti Ti1 2 0.3333 0.6667 0.2893 1
Ni Ni2 6 0.1648 0.3295 0.8326 1
Ni Ni3 3 0.0000 0.5000 0.0000 1
Ni Ni4 3 0.0000 0.5000 0.5000 1
Ni Ni5 2 0.3333 0.6667 0.6669 1
Ni Ni6 1 0.0000 0.0000 0.0000 1
O O7 6 0.0059 0.5029 0.7518 1
O O8 6 0.1500 0.2999 0.0750 1
O O9 6 0.1696 0.3392 0.5824 1
O O10 2 0.0000 0.0000 0.2492 1
O O11 2 0.3333 0.6667 0.4170 1
O O12 2 0.3333 0.6667 0.9161 1
] | 1.256 | 0.0 | 0.3579 | 0.0 |
MP | CoPO4 | data_[Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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 [5.3362]
_cell_length_b [10.3545]
_cell_length_c [8.7304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoPO4]
_chemical_formula_sum '[Co4 P4 O16]'
_cell_volume [392.0405]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1735 0.1706 0.4736 1
P P1 4 0.1037 0.5982 0.7975 1
O O2 4 0.0530 0.0499 0.2814 1
O O3 4 0.0991 0.6519 0.9623 1
O O4 4 0.1499 0.1597 0.8938 1
O O5 4 0.4210 0.6301 0.8379 1
] | 1.128 | 0.014 | 0.3372 | 0.0199 |
MP | ZrH8Pb(C3O8)2 | data_[Zr4H32Pb4C24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2293]
_cell_length_b [14.8788]
_cell_length_c [9.7567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZrH8Pb(C3O8)2]
_chemical_formula_sum '[Zr4 H32 Pb4 C24 O64]'
_cell_volume [1432.1128]
_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
[
Zr Zr0 4 0.1217 0.6109 0.8160 1
H H1 4 0.0127 0.0524 0.3860 1
H H2 4 0.0469 0.7209 0.4454 1
H H3 4 0.1335 0.6928 0.3359 1
H H4 4 0.1393 0.0852 0.3237 1
H H5 4 0.2259 0.1704 0.2239 1
H H6 4 0.2988 0.1664 0.3946 1
H H7 4 0.3779 0.1512 0.6461 1
H H8 4 0.4954 0.1314 0.5714 1
Pb Pb9 4 0.4823 0.1381 0.0657 1
C C10 4 0.1386 0.1490 0.9281 1
C C11 4 0.1899 0.1272 0.7962 1
C C12 4 0.2281 0.6006 0.1459 1
C C13 4 0.3114 0.5681 0.6259 1
C C14 4 0.3243 0.6707 0.6513 1
C C15 4 0.3549 0.5850 0.0908 1
O O16 4 0.0084 0.1480 0.9049 1
O O17 4 0.0776 0.0296 0.3344 1
O O18 4 0.0936 0.7442 0.3764 1
O O19 4 0.0957 0.1118 0.6827 1
O O20 4 0.1159 0.6049 0.0461 1
O O21 4 0.2112 0.1677 0.3200 1
O O22 4 0.2216 0.1666 0.0437 1
O O23 4 0.2221 0.5306 0.6761 1
O O24 4 0.2385 0.6088 0.2755 1
O O25 4 0.2509 0.7006 0.7296 1
O O26 4 0.3146 0.1264 0.8061 1
O O27 4 0.3296 0.5885 0.9535 1
O O28 4 0.3868 0.5302 0.5602 1
O O29 4 0.3999 0.7175 0.5990 1
O O30 4 0.4182 0.1714 0.5694 1
O O31 4 0.4681 0.5719 0.1735 1
] | 2.912 | 0.042 | 0.5412 | 0.0474 |
MP | Na3As(SO2)4 | data_[Na12As4S16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
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 [10.0328]
_cell_length_b [10.7166]
_cell_length_c [12.1187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3As(SO2)4]
_chemical_formula_sum '[Na12 As4 S16 O32]'
_cell_volume [1256.5880]
_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 0.1635 0.1002 0.5532 1
Na Na1 4 0.2998 0.0981 0.9379 1
Na Na2 2 0.0000 0.0000 0.0000 1
Na Na3 2 0.5000 0.0000 0.5000 1
As As4 4 0.2640 0.7496 0.2692 1
S S5 4 0.0742 0.5861 0.2205 1
S S6 4 0.2804 0.0685 0.2418 1
S S7 4 0.3322 0.6976 0.4902 1
S S8 4 0.4096 0.6508 0.1892 1
O O9 4 0.0437 0.5874 0.0924 1
O O10 4 0.1457 0.0342 0.7667 1
O O11 4 0.1613 0.1736 0.0547 1
O O12 4 0.1943 0.1932 0.1781 1
O O13 4 0.2246 0.6044 0.5000 1
O O14 4 0.3048 0.0923 0.3684 1
O O15 4 0.3715 0.5200 0.1354 1
O O16 4 0.4715 0.6395 0.5108 1
] | 0.038 | 0.802 | 0.0304 | 0.3986 |
MP | K7Mo12H31Pt2O59 | data_[K7Mo12H31Pt2O59]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.3534]
_cell_length_b [12.3714]
_cell_length_c [12.7590]
_cell_angle_alpha [67.6291]
_cell_angle_beta [68.4871]
_cell_angle_gamma [83.8325]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K7Mo12H31Pt2O59]
_chemical_formula_sum '[K7 Mo12 H31 Pt2 O59]'
_cell_volume [1404.9936]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0695 0.4236 0.8597 1
K K1 1 0.2495 0.0948 0.1334 1
K K2 1 0.4021 0.6441 0.1662 1
K K3 1 0.6026 0.3643 0.8263 1
K K4 1 0.7373 0.9065 0.8782 1
K K5 1 0.9364 0.5800 0.1369 1
K K6 1 0.9991 0.9988 0.5048 1
Mo Mo7 1 0.0217 0.2240 0.6642 1
Mo Mo8 1 0.1283 0.3150 0.3575 1
Mo Mo9 1 0.2641 0.1378 0.7979 1
Mo Mo10 1 0.2952 0.7707 0.6808 1
Mo Mo11 1 0.3947 0.8599 0.3741 1
Mo Mo12 1 0.4727 0.3239 0.1907 1
Mo Mo13 1 0.5273 0.6757 0.8100 1
Mo Mo14 1 0.6076 0.1411 0.6208 1
Mo Mo15 1 0.7025 0.2269 0.3232 1
Mo Mo16 1 0.7375 0.8599 0.2040 1
Mo Mo17 1 0.8721 0.6856 0.6436 1
Mo Mo18 1 0.9797 0.7758 0.3368 1
H H19 1 0.0214 0.8884 0.9320 1
H H20 1 0.0364 0.8140 0.8557 1
H H21 1 0.1450 0.3724 0.1056 1
H H22 1 0.1896 0.8304 0.0550 1
H H23 1 0.2106 0.5834 0.4507 1
H H24 1 0.2135 0.0245 0.6514 1
H H25 1 0.2421 0.4115 0.4822 1
H H26 1 0.2432 0.4762 0.9993 1
H H27 1 0.2705 0.7817 0.9550 1
H H28 1 0.3065 0.5266 0.5306 1
H H29 1 0.3145 0.1078 0.3732 1
H H30 1 0.4160 0.4093 0.6417 1
H H31 1 0.4182 0.9485 0.7698 1
H H32 1 0.4222 0.5359 0.6462 1
H H33 1 0.4995 0.9837 0.5012 1
H H34 1 0.5031 0.0940 0.9276 1
H H35 1 0.5792 0.4630 0.3532 1
H H36 1 0.5820 0.0515 0.2331 1
H H37 1 0.5831 0.5898 0.3577 1
H H38 1 0.5866 0.0823 0.0101 1
H H39 1 0.6874 0.8936 0.6282 1
H H40 1 0.6921 0.4746 0.4694 1
H H41 1 0.7258 0.2132 0.0485 1
H H42 1 0.7558 0.5889 0.5180 1
H H43 1 0.7571 0.5230 0.0017 1
H H44 1 0.7893 0.9770 0.3485 1
H H45 1 0.7901 0.4175 0.5474 1
H H46 1 0.8184 0.1687 0.9469 1
H H47 1 0.8543 0.6277 0.8959 1
H H48 1 0.9573 0.1871 0.1431 1
H H49 1 0.9751 0.1086 0.0700 1
Pt Pt50 1 0.3719 0.2141 0.4963 1
Pt Pt51 1 0.6303 0.7882 0.5043 1
O O52 1 0.0145 0.1794 0.0661 1
O O53 1 0.0151 0.4288 0.3480 1
O O54 1 0.0267 0.2003 0.5196 1
O O55 1 0.0822 0.8985 0.2267 1
O O56 1 0.0882 0.6584 0.3426 1
O O57 1 0.1039 0.2417 0.2716 1
O O58 1 0.1270 0.2476 0.7573 1
O O59 1 0.1473 0.4436 0.0360 1
O O60 1 0.1624 0.0127 0.9048 1
O O61 1 0.1837 0.6535 0.7866 1
O O62 1 0.1910 0.8958 0.6712 1
O O63 1 0.2097 0.3283 0.4976 1
O O64 1 0.2203 0.1079 0.6463 1
O O65 1 0.2338 0.7601 0.0433 1
O O66 1 0.2891 0.5325 0.4565 1
O O67 1 0.2931 0.9873 0.3657 1
O O68 1 0.2955 0.7545 0.5311 1
O O69 1 0.3021 0.4048 0.2450 1
O O70 1 0.3198 0.1917 0.3665 1
O O71 1 0.3259 0.1948 0.8775 1
O O72 1 0.3600 0.4753 0.6552 1
O O73 1 0.3607 0.8034 0.2818 1
O O74 1 0.3857 0.7980 0.7817 1
O O75 1 0.4191 0.5513 0.9059 1
O O76 1 0.4228 0.2377 0.6245 1
O O77 1 0.4300 0.2693 0.0988 1
O O78 1 0.4329 0.0305 0.7593 1
O O79 1 0.4742 0.9011 0.5079 1
O O80 1 0.4838 0.6777 0.6496 1
O O81 1 0.5170 0.3247 0.3502 1
O O82 1 0.5246 0.0381 0.9970 1
O O83 1 0.5298 0.1048 0.4933 1
O O84 1 0.5687 0.7300 0.9027 1
O O85 1 0.5688 0.9694 0.2420 1
O O86 1 0.5772 0.7638 0.3772 1
O O87 1 0.5818 0.4475 0.0929 1
O O88 1 0.6122 0.2002 0.2205 1
O O89 1 0.6326 0.1970 0.7187 1
O O90 1 0.6398 0.5235 0.3470 1
O O91 1 0.6775 0.7974 0.1283 1
O O92 1 0.6816 0.8092 0.6346 1
O O93 1 0.6979 0.5955 0.7552 1
O O94 1 0.7084 0.0125 0.6338 1
O O95 1 0.7117 0.4689 0.5429 1
O O96 1 0.7130 0.2486 0.4680 1
O O97 1 0.7429 0.2209 0.9649 1
O O98 1 0.7823 0.8926 0.3542 1
O O99 1 0.7880 0.6726 0.5033 1
O O100 1 0.8088 0.1027 0.3291 1
O O101 1 0.8119 0.3454 0.2160 1
O O102 1 0.8383 0.9846 0.0941 1
O O103 1 0.8533 0.5551 0.9635 1
O O104 1 0.8745 0.7508 0.2453 1
O O105 1 0.8962 0.7580 0.7300 1
O O106 1 0.9122 0.3408 0.6613 1
O O107 1 0.9197 0.1006 0.7735 1
O O108 1 0.9733 0.7998 0.4819 1
O O109 1 0.9774 0.8220 0.9320 1
O O110 1 0.9850 0.5715 0.6528 1
] | 2.553 | 0.021 | 0.5104 | 0.0275 |
MP | SrZnO2 | data_[Sr4Zn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9179]
_cell_length_b [3.3748]
_cell_length_c [11.4575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrZnO2]
_chemical_formula_sum '[Sr4 Zn4 O8]'
_cell_volume [228.8249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1843 0.7500 0.8676 1
Zn Zn1 4 0.2002 0.2500 0.6296 1
O O2 4 0.0552 0.7500 0.2595 1
O O3 4 0.2358 0.2500 0.0399 1
] | 2.079 | 0.0 | 0.4637 | 0.0 |
MP | K8Sn8Se20O9 | data_[K24Sn24Se60O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [15.2833]
_cell_length_b [15.2833]
_cell_length_c [20.7464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [K8Sn8Se20O9]
_chemical_formula_sum '[K24 Sn24 Se60 O27]'
_cell_volume [4196.6900]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 9 0.0709 0.2424 0.4496 1
K K1 9 0.1641 0.7398 0.2270 1
K K2 3 0.0000 0.0000 0.1036 1
K K3 3 0.0000 0.0000 0.9159 1
Sn Sn4 9 0.0468 0.5317 0.4140 1
Sn Sn5 9 0.1735 0.3793 0.9129 1
Sn Sn6 3 0.0000 0.0000 0.3100 1
Sn Sn7 3 0.0000 0.0000 0.6869 1
Se Se8 9 0.0251 0.2373 0.8458 1
Se Se9 9 0.0455 0.5475 0.7047 1
Se Se10 9 0.0540 0.1785 0.2613 1
Se Se11 9 0.1209 0.6972 0.8163 1
Se Se12 9 0.1449 0.3536 0.6298 1
Se Se13 9 0.1781 0.1301 0.7340 1
Se Se14 3 0.0000 0.0000 0.4286 1
Se Se15 3 0.0000 0.0000 0.5684 1
O O16 9 0.0549 0.1817 0.0293 1
O O17 9 0.0671 0.5442 0.2419 1
O O18 9 0.1608 0.3730 0.0860 1
] | 0.19 | 0.216 | 0.1042 | 0.165 |
MP | Li2Sn2(SO4)3 | data_[Li8Sn8S12O48]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.6264]
_cell_length_b [9.1003]
_cell_length_c [9.6708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Sn2(SO4)3]
_chemical_formula_sum '[Li8 Sn8 S12 O48]'
_cell_volume [1199.2325]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1816 0.2125 0.2766 1
Sn Sn1 8 0.0999 0.2499 0.9500 1
S S2 8 0.1509 0.1026 0.6037 1
S S3 4 0.0000 0.4383 0.2500 1
O O4 8 0.0406 0.4705 0.8633 1
O O5 8 0.0424 0.1292 0.5970 1
O O6 8 0.0798 0.3427 0.1932 1
O O7 8 0.1666 0.0570 0.1302 1
O O8 8 0.1929 0.1893 0.7210 1
O O9 8 0.1976 0.1465 0.4713 1
] | 4.076 | 0.035 | 0.6224 | 0.0411 |
MP | Ba4CaTi5O15 | data_[Ba4Ca1Ti5O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0090]
_cell_length_b [4.0090]
_cell_length_c [20.0382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba4CaTi5O15]
_chemical_formula_sum '[Ba4 Ca1 Ti5 O15]'
_cell_volume [322.0617]
_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 0.0000 0.0000 0.1983 1
Ba Ba1 2 0.0000 0.0000 0.4000 1
Ca Ca2 1 0.0000 0.0000 0.0000 1
Ti Ti3 2 0.5000 0.5000 0.0958 1
Ti Ti4 2 0.5000 0.5000 0.2993 1
Ti Ti5 1 0.5000 0.5000 0.5000 1
O O6 4 0.0000 0.5000 0.0933 1
O O7 4 0.0000 0.5000 0.2997 1
O O8 2 0.0000 0.5000 0.5000 1
O O9 2 0.5000 0.5000 0.1983 1
O O10 2 0.5000 0.5000 0.3998 1
O O11 1 0.5000 0.5000 0.0000 1
] | 1.715 | 0.028 | 0.4218 | 0.0345 |
MP | SnAsF7 | data_[Sn9As9F63]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.3492]
_cell_length_b [9.3492]
_cell_length_c [17.1660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [SnAsF7]
_chemical_formula_sum '[Sn9 As9 F63]'
_cell_volume [1299.4320]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 9 0.0000 0.7415 0.5000 1
As As1 6 0.0000 0.0000 0.7009 1
As As2 3 0.0000 0.0000 0.0000 1
F F3 18 0.0018 0.1563 0.7591 1
F F4 18 0.0043 0.8462 0.3597 1
F F5 18 0.0890 0.9100 0.0600 1
F F6 9 0.0000 0.1793 0.5000 1
] | 3.304 | 0.079 | 0.5713 | 0.0775 |
MP | Tc(CO)5 | data_[Tc8C40O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.0524]
_cell_length_b [7.2441]
_cell_length_c [14.7636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tc(CO)5]
_chemical_formula_sum '[Tc8 C40 O40]'
_cell_volume [1550.2196]
_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
[
Tc Tc0 8 0.0702 0.2299 0.7230 1
C C1 8 0.0238 0.0176 0.1512 1
C C2 8 0.0312 0.3408 0.9251 1
C C3 8 0.1041 0.4821 0.7933 1
C C4 8 0.1539 0.1109 0.8744 1
C C5 8 0.1629 0.2380 0.6958 1
O O6 8 0.0030 0.1588 0.3946 1
O O7 8 0.0907 0.3997 0.0124 1
O O8 8 0.1225 0.3708 0.3315 1
O O9 8 0.2027 0.0411 0.9620 1
O O10 8 0.2209 0.2436 0.6837 1
] | 2.958 | 0.212 | 0.5449 | 0.1628 |
MP | GeTe | data_[Ge2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.6118]
_cell_length_b [13.3831]
_cell_length_c [5.9497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [GeTe]
_chemical_formula_sum '[Ge2 Te2]'
_cell_volume [1111.8998]
_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
[
Ge Ge0 2 0.4937 0.5000 0.9722 1
Te Te1 2 0.0483 0.0000 0.6328 1
] | 2.177 | 0.807 | 0.4741 | 0.4001 |
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