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 | SiO2 | data_[Si4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [4.4696]
_cell_length_b [7.7823]
_cell_length_c [4.7124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si4 O8]'
_cell_volume [163.9134]
_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 0.0000 0.0000 0.2500 1
O O1 8 0.1913 0.1058 0.0000 1
] | 4.716 | 0.442 | 0.6585 | 0.2725 |
MP | TbInO3 | data_[Tb4In4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8985]
_cell_length_b [8.2045]
_cell_length_c [5.5671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbInO3]
_chemical_formula_sum '[Tb4 In4 O12]'
_cell_volume [269.4129]
_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 0.0648 0.2500 0.4789 1
In In1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1883 0.5736 0.6846 1
O O3 4 0.0697 0.7500 0.1442 1
] | 2.911 | 0.056 | 0.5411 | 0.0594 |
MP | LuNiO3 | data_[Lu4Ni4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1352]
_cell_length_b [5.5241]
_cell_length_c [8.9789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LuNiO3]
_chemical_formula_sum '[Lu4 Ni4 O12]'
_cell_volume [209.4798]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.2734 0.0790 0.2513 1
Ni Ni1 2 0.0000 0.0000 0.5000 1
Ni Ni2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1290 0.0405 0.7447 1
O O4 4 0.2435 0.6985 0.5596 1
O O5 4 0.3605 0.1861 0.5551 1
] | 0.099 | 0.016 | 0.0639 | 0.0221 |
MP | Cs(CO)2 | data_[Cs4C8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5278]
_cell_length_b [7.1679]
_cell_length_c [4.8453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs(CO)2]
_chemical_formula_sum '[Cs4 C8 O8]'
_cell_volume [400.2788]
_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 0.1566 0.5000 0.8034 1
C C1 8 0.0483 0.1034 0.4012 1
O O2 8 0.1066 0.2295 0.2854 1
] | 2.711 | 0.198 | 0.5244 | 0.1549 |
MP | Na2AlH4ClO4 | data_[Na4Al2H8Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [7.5941]
_cell_length_b [7.5941]
_cell_length_c [5.1019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Na2AlH4ClO4]
_chemical_formula_sum '[Na4 Al2 H8 Cl2 O8]'
_cell_volume [294.2329]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2500 0.2500 0.5000 1
Al Al1 2 0.0000 0.0000 0.0000 1
H H2 8 0.0000 0.2899 0.1090 1
Cl Cl3 2 0.0000 0.5000 0.7791 1
O O4 8 0.0000 0.1839 0.2179 1
] | 4.516 | 0.01 | 0.6477 | 0.0152 |
MP | Mg3V6Cd2Cu3PbO24 | data_[Mg3V6Cd2Cu3Pb1O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0954]
_cell_length_b [9.0028]
_cell_length_c [9.0157]
_cell_angle_alpha [92.0800]
_cell_angle_beta [105.4379]
_cell_angle_gamma [105.9176]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg3V6Cd2Cu3PbO24]
_chemical_formula_sum '[Mg3 V6 Cd2 Cu3 Pb1 O24]'
_cell_volume [530.1190]
_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 1 0.1310 0.0570 0.3801 1
Mg Mg1 1 0.6223 0.3744 0.0547 1
Mg Mg2 1 0.8795 0.9449 0.6283 1
V V3 1 0.1293 0.3481 0.1235 1
V V4 1 0.2523 0.2834 0.7227 1
V V5 1 0.3679 0.8704 0.6560 1
V V6 1 0.6286 0.1240 0.3458 1
V V7 1 0.7483 0.7175 0.2808 1
V V8 1 0.8741 0.6545 0.8757 1
Cd Cd9 1 0.2503 0.7462 0.2536 1
Cd Cd10 1 0.7493 0.2643 0.7350 1
Cu Cu11 1 0.2506 0.4866 0.5122 1
Cu Cu12 1 0.3587 0.6131 0.9365 1
Cu Cu13 1 0.7503 0.5146 0.4858 1
Pb Pb14 1 0.7474 0.9821 0.0066 1
O O15 1 0.0264 0.1698 0.7489 1
O O16 1 0.1080 0.6560 0.0014 1
O O17 1 0.1086 0.1656 0.1794 1
O O18 1 0.1755 0.9620 0.5981 1
O O19 1 0.1935 0.4806 0.2908 1
O O20 1 0.2412 0.2707 0.5238 1
O O21 1 0.2665 0.4868 0.7318 1
O O22 1 0.3049 0.7072 0.5184 1
O O23 1 0.3245 0.4091 0.0288 1
O O24 1 0.3890 0.0027 0.3470 1
O O25 1 0.3920 0.8125 0.8403 1
O O26 1 0.4743 0.2516 0.8328 1
O O27 1 0.5329 0.7541 0.1606 1
O O28 1 0.6128 0.9963 0.6715 1
O O29 1 0.6173 0.1737 0.1624 1
O O30 1 0.6879 0.5938 0.9692 1
O O31 1 0.6898 0.2928 0.4757 1
O O32 1 0.7407 0.5197 0.2662 1
O O33 1 0.7555 0.7343 0.4783 1
O O34 1 0.8119 0.5224 0.7063 1
O O35 1 0.8240 0.0355 0.4050 1
O O36 1 0.8811 0.8414 0.8293 1
O O37 1 0.8849 0.3308 0.0021 1
O O38 1 0.9668 0.8382 0.2458 1
] | 1.686 | 0.012 | 0.4181 | 0.0176 |
MP | Na4ReN3 | data_[Na16Re4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.0012]
_cell_length_b [6.0972]
_cell_length_c [8.9302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na4ReN3]
_chemical_formula_sum '[Na16 Re4 N12]'
_cell_volume [542.7296]
_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 0.1048 0.3622 0.4569 1
Na Na1 4 0.1886 0.1855 0.1354 1
Na Na2 4 0.2955 0.3356 0.8615 1
Na Na3 4 0.3848 0.1792 0.5270 1
Re Re4 4 0.0099 0.1457 0.7500 1
N N5 4 0.0395 0.4154 0.6885 1
N N6 4 0.1604 0.0130 0.3669 1
N N7 4 0.3458 0.4851 0.1458 1
] | 2.438 | 0.0 | 0.4998 | 0.0 |
MP | LiCu2F7 | data_[Li4Cu8F28]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7436]
_cell_length_b [12.3895]
_cell_length_c [6.8572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCu2F7]
_chemical_formula_sum '[Li4 Cu8 F28]'
_cell_volume [485.4929]
_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 0.3947 0.6276 0.7573 1
Cu Cu1 4 0.1442 0.1675 0.0559 1
Cu Cu2 4 0.1545 0.5395 0.1730 1
F F3 4 0.0583 0.0938 0.5495 1
F F4 4 0.0970 0.2489 0.8377 1
F F5 4 0.1494 0.0389 0.2045 1
F F6 4 0.1685 0.6456 0.4612 1
F F7 4 0.3545 0.0462 0.8402 1
F F8 4 0.3876 0.5976 0.0390 1
F F9 4 0.4409 0.2109 0.1038 1
] | 0.279 | 0.085 | 0.1375 | 0.082 |
MP | Ba4Bi3F17 | data_[Ba8Bi6F34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.5604]
_cell_length_b [9.6035]
_cell_length_c [9.6703]
_cell_angle_alpha [72.6362]
_cell_angle_beta [72.7524]
_cell_angle_gamma [72.9234]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba4Bi3F17]
_chemical_formula_sum '[Ba8 Bi6 F34]'
_cell_volume [788.5336]
_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 1 0.0567 0.3110 0.8828 1
Ba Ba1 1 0.1099 0.9501 0.6877 1
Ba Ba2 1 0.2611 0.2691 0.2695 1
Ba Ba3 1 0.3078 0.8948 0.0509 1
Ba Ba4 1 0.6924 0.1099 0.9445 1
Ba Ba5 1 0.7308 0.7375 0.7330 1
Ba Ba6 1 0.8883 0.0604 0.3103 1
Ba Ba7 1 0.9407 0.6901 0.1126 1
Bi Bi8 1 0.1535 0.6154 0.4654 1
Bi Bi9 1 0.3842 0.5334 0.8389 1
Bi Bi10 1 0.4740 0.1798 0.6121 1
Bi Bi11 1 0.5310 0.8457 0.3858 1
Bi Bi12 1 0.6147 0.4660 0.1601 1
Bi Bi13 1 0.8104 0.3848 0.5386 1
F F14 1 0.0030 0.0004 0.9961 1
F F15 1 0.0184 0.1769 0.4510 1
F F16 1 0.0433 0.4968 0.3549 1
F F17 1 0.0774 0.7906 0.2612 1
F F18 1 0.1387 0.1423 0.1361 1
F F19 1 0.1757 0.4556 0.0180 1
F F20 1 0.1999 0.5886 0.7070 1
F F21 1 0.2138 0.7372 0.9180 1
F F22 1 0.2585 0.3488 0.5515 1
F F23 1 0.2648 0.0839 0.7810 1
F F24 1 0.2937 0.8017 0.4073 1
F F25 1 0.3464 0.5487 0.2617 1
F F26 1 0.3563 0.0461 0.4865 1
F F27 1 0.4025 0.2848 0.8177 1
F F28 1 0.4505 0.7396 0.6532 1
F F29 1 0.4519 0.0205 0.1770 1
F F30 1 0.4882 0.3570 0.0479 1
F F31 1 0.5066 0.6458 0.9571 1
F F32 1 0.5463 0.9824 0.8261 1
F F33 1 0.5542 0.4177 0.5388 1
F F34 1 0.5564 0.2512 0.3406 1
F F35 1 0.5966 0.7057 0.1993 1
F F36 1 0.6439 0.9546 0.5066 1
F F37 1 0.6621 0.4458 0.7597 1
F F38 1 0.7312 0.1587 0.6060 1
F F39 1 0.7378 0.6527 0.4514 1
F F40 1 0.7384 0.9230 0.2120 1
F F41 1 0.7882 0.2635 0.0770 1
F F42 1 0.8082 0.4028 0.2875 1
F F43 1 0.8218 0.5482 0.9803 1
F F44 1 0.8625 0.8587 0.8621 1
F F45 1 0.9192 0.2150 0.7367 1
F F46 1 0.9539 0.5157 0.6421 1
F F47 1 0.9803 0.8250 0.5456 1
] | 5.031 | 0.0 | 0.6747 | 0.0 |
MP | V3ZnFe2O11 | data_[V6Zn2Fe4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5164]
_cell_length_b [6.9258]
_cell_length_c [10.3536]
_cell_angle_alpha [96.9160]
_cell_angle_beta [103.3720]
_cell_angle_gamma [101.2565]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V3ZnFe2O11]
_chemical_formula_sum '[V6 Zn2 Fe4 O22]'
_cell_volume [439.0907]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1749 0.4897 0.3010 1
V V1 2 0.1887 0.0734 0.6251 1
V V2 2 0.2392 0.1734 0.9706 1
Zn Zn3 2 0.1986 0.6725 0.0094 1
Fe Fe4 2 0.2607 0.0061 0.2726 1
Fe Fe5 2 0.3256 0.6197 0.6603 1
O O6 2 0.1088 0.6210 0.7620 1
O O7 2 0.1158 0.0720 0.7962 1
O O8 2 0.1234 0.3685 0.0238 1
O O9 2 0.1248 0.0137 0.4340 1
O O10 2 0.2109 0.5709 0.4699 1
O O11 2 0.2206 0.9821 0.0668 1
O O12 2 0.2389 0.6983 0.2323 1
O O13 2 0.3065 0.3195 0.6519 1
O O14 2 0.3577 0.3273 0.2903 1
O O15 2 0.3815 0.9261 0.6607 1
O O16 2 0.4965 0.7188 0.0039 1
] | 1.317 | 0.033 | 0.3673 | 0.0392 |
MP | Sr2ZrO4 | data_[Sr4Zr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1752]
_cell_length_b [4.1752]
_cell_length_c [12.8463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2ZrO4]
_chemical_formula_sum '[Sr4 Zr2 O8]'
_cell_volume [223.9374]
_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 0.3525 1
Zr Zr1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1661 1
O O3 4 0.0000 0.5000 0.0000 1
] | 2.775 | 0.035 | 0.5298 | 0.0411 |
MP | Na2CoH4(CO2)4 | data_[Na8Co4H16C16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.1512]
_cell_length_b [8.9712]
_cell_length_c [6.8891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2CoH4(CO2)4]
_chemical_formula_sum '[Na8 Co4 H16 C16 O32]'
_cell_volume [949.5699]
_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 0.1042 0.4026 0.6838 1
Co Co1 4 0.2500 0.2500 0.5000 1
H H2 8 0.0719 0.1577 0.1261 1
H H3 8 0.1492 0.0508 0.9076 1
C C4 8 0.0838 0.2800 0.1417 1
C C5 8 0.1948 0.0583 0.8161 1
O O6 8 0.0526 0.3607 0.9867 1
O O7 8 0.1277 0.3282 0.3181 1
O O8 8 0.1873 0.1745 0.7068 1
O O9 8 0.2477 0.0481 0.3290 1
] | 2.449 | 0.164 | 0.5008 | 0.1348 |
MP | RbTmI3 | data_[Rb4Tm4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2457]
_cell_length_b [4.3216]
_cell_length_c [17.9662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbTmI3]
_chemical_formula_sum '[Rb4 Tm4 I12]'
_cell_volume [795.5064]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0704 0.7500 0.1724 1
Tm Tm1 4 0.1220 0.2500 0.4573 1
I I2 4 0.0467 0.2500 0.6237 1
I I3 4 0.1757 0.2500 0.0027 1
I I4 4 0.2298 0.7500 0.8060 1
] | 0.235 | 0.056 | 0.1216 | 0.0594 |
MP | DyAgS2 | data_[Dy8Ag8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.6447]
_cell_length_b [7.6364]
_cell_length_c [12.7143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [DyAgS2]
_chemical_formula_sum '[Dy8 Ag8 S16]'
_cell_volume [742.2303]
_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
[
Dy Dy0 2 0.0018 0.2565 0.2463 1
Dy Dy1 2 0.2473 0.5026 0.5032 1
Dy Dy2 2 0.2535 0.0042 0.0034 1
Dy Dy3 2 0.4980 0.2486 0.7471 1
Ag Ag4 2 0.0024 0.2527 0.6968 1
Ag Ag5 2 0.2458 0.5030 0.0312 1
Ag Ag6 2 0.2548 0.0020 0.5281 1
Ag Ag7 2 0.4987 0.2518 0.2100 1
S S8 2 0.0193 0.2729 0.0290 1
S S9 2 0.0241 0.7768 0.5360 1
S S10 2 0.2278 0.4821 0.7208 1
S S11 2 0.2280 0.5258 0.2868 1
S S12 2 0.2718 0.9794 0.7869 1
S S13 2 0.2719 0.0228 0.2215 1
S S14 2 0.4763 0.7297 0.0362 1
S S15 2 0.4799 0.2322 0.5287 1
] | 1.663 | 0.001 | 0.4152 | 0.0024 |
MP | RbLiZnS2 | data_[Rb2Li2Zn2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0255]
_cell_length_b [4.0255]
_cell_length_c [13.7612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [RbLiZnS2]
_chemical_formula_sum '[Rb2 Li2 Zn2 S4]'
_cell_volume [222.9932]
_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 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.0000 0.5000 0.7500 1
Zn Zn2 2 0.0000 0.5000 0.2500 1
S S3 4 0.0000 0.0000 0.3471 1
] | 2.526 | 0.0 | 0.5079 | 0.0 |
MP | CsInCu(PO3)6 | data_[Cs1In1Cu1P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2188]
_cell_length_b [9.1407]
_cell_length_c [9.3650]
_cell_angle_alpha [86.6793]
_cell_angle_beta [74.6069]
_cell_angle_gamma [74.0303]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsInCu(PO3)6]
_chemical_formula_sum '[Cs1 In1 Cu1 P6 O18]'
_cell_volume [414.0398]
_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
[
Cs Cs0 1 0.5072 0.9785 0.4770 1
In In1 1 0.0008 0.0003 0.9984 1
Cu Cu2 1 0.0007 0.4988 0.5002 1
P P3 1 0.0021 0.7549 0.7469 1
P P4 1 0.4043 0.2373 0.9561 1
P P5 1 0.4364 0.4586 0.7047 1
P P6 1 0.5634 0.5409 0.2950 1
P P7 1 0.5957 0.7626 0.0436 1
P P8 1 0.9979 0.2451 0.2528 1
O O9 1 0.0281 0.9091 0.7835 1
O O10 1 0.0780 0.2584 0.3915 1
O O11 1 0.2080 0.3007 0.1147 1
O O12 1 0.2561 0.5671 0.3279 1
O O13 1 0.2928 0.6359 0.7487 1
O O14 1 0.2987 0.7990 0.0392 1
O O15 1 0.3179 0.4030 0.5952 1
O O16 1 0.3190 0.1113 0.8989 1
O O17 1 0.3322 0.3884 0.8656 1
O O18 1 0.6675 0.6114 0.1341 1
O O19 1 0.6824 0.5976 0.4040 1
O O20 1 0.6825 0.8880 0.1015 1
O O21 1 0.7006 0.2017 0.9617 1
O O22 1 0.7065 0.3639 0.2516 1
O O23 1 0.7435 0.4332 0.6724 1
O O24 1 0.7909 0.6998 0.8850 1
O O25 1 0.9232 0.7415 0.6078 1
O O26 1 0.9728 0.0907 0.2158 1
] | 0.59 | 0.0 | 0.2283 | 0.0 |
MP | Li4Mn5(NiO6)2 | data_[Li8Mn10Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1873]
_cell_length_b [8.9200]
_cell_length_c [9.8341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li4Mn5(NiO6)2]
_chemical_formula_sum '[Li8 Mn10 Ni4 O24]'
_cell_volume [447.1162]
_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 0.0074 0.0890 0.2574 1
Li Li1 2 0.2495 0.5758 0.4954 1
Li Li2 2 0.4868 0.4179 0.7365 1
Li Li3 2 0.4954 0.0803 0.7412 1
Mn Mn4 2 0.0100 0.7366 0.2604 1
Mn Mn5 2 0.2419 0.4274 0.0016 1
Mn Mn6 2 0.2445 0.9185 0.5006 1
Mn Mn7 2 0.2536 0.0845 0.9966 1
Mn Mn8 2 0.4846 0.7459 0.7408 1
Ni Ni9 2 0.2455 0.7553 0.9944 1
Ni Ni10 2 0.2473 0.2468 0.4942 1
O O11 2 0.1001 0.3995 0.6228 1
O O12 2 0.1134 0.9258 0.1051 1
O O13 2 0.1359 0.0792 0.6097 1
O O14 2 0.1405 0.6010 0.1247 1
O O15 2 0.1479 0.7538 0.6181 1
O O16 2 0.1651 0.2423 0.1208 1
O O17 2 0.3391 0.2478 0.8729 1
O O18 2 0.3549 0.7584 0.3752 1
O O19 2 0.3600 0.5935 0.8675 1
O O20 2 0.3675 0.0728 0.3830 1
O O21 2 0.4049 0.9253 0.8949 1
O O22 2 0.4152 0.4024 0.3813 1
] | 0.655 | 0.042 | 0.2439 | 0.0474 |
MP | Ca(ClO3)2 | data_[Ca4Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4282]
_cell_length_b [7.5750]
_cell_length_c [7.8882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.1574]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca(ClO3)2]
_chemical_formula_sum '[Ca4 Cl8 O24]'
_cell_volume [529.5063]
_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 0.1630 0.2500 1
Cl Cl1 8 0.1974 0.4969 0.6884 1
O O2 8 0.1068 0.3374 0.0923 1
O O3 8 0.1370 0.9500 0.1513 1
O O4 8 0.1882 0.4040 0.5093 1
] | 4.857 | 0.028 | 0.6659 | 0.0345 |
MP | Rb2ZrSi3O10 | data_[Rb8Zr4Si12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3677]
_cell_length_b [10.6058]
_cell_length_c [13.5266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Rb2ZrSi3O10]
_chemical_formula_sum '[Rb8 Zr4 Si12 O40]'
_cell_volume [1056.9768]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2033 0.2167 0.6291 1
Rb Rb1 4 0.2359 0.0681 0.9162 1
Zr Zr2 4 0.2432 0.5584 0.7108 1
Si Si3 4 0.0261 0.1630 0.1757 1
Si Si4 4 0.0644 0.8575 0.6710 1
Si Si5 4 0.2402 0.4670 0.9488 1
O O6 4 0.0206 0.4362 0.7372 1
O O7 4 0.0410 0.3956 0.9331 1
O O8 4 0.0456 0.3134 0.1918 1
O O9 4 0.0567 0.7062 0.6901 1
O O10 4 0.0656 0.5932 0.2290 1
O O11 4 0.0808 0.2010 0.4133 1
O O12 4 0.1020 0.6402 0.4225 1
O O13 4 0.2239 0.0967 0.1496 1
O O14 4 0.2349 0.4939 0.5632 1
O O15 4 0.2479 0.4197 0.3676 1
] | 0.881 | 0.06 | 0.2924 | 0.0626 |
MP | MnPO4 | data_[Mn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.4729]
_cell_length_b [5.4411]
_cell_length_c [8.6360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [MnPO4]
_chemical_formula_sum '[Mn4 P4 O16]'
_cell_volume [385.6903]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.1117 0.1904 0.2865 1
Mn Mn1 2 0.6377 0.3192 0.6235 1
P P2 2 0.2530 0.3007 0.6724 1
P P3 2 0.7630 0.1776 0.9900 1
O O4 2 0.1345 0.2554 0.5055 1
O O5 2 0.1965 0.1395 0.7957 1
O O6 2 0.2497 0.4296 0.2253 1
O O7 2 0.4283 0.2434 0.6638 1
O O8 2 0.6334 0.3488 0.0305 1
O O9 2 0.7114 0.0969 0.4853 1
O O10 2 0.7870 0.2323 0.8200 1
O O11 2 0.9273 0.2246 0.1098 1
] | 0.447 | 0.103 | 0.1904 | 0.095 |
MP | NdH3S2O9 | data_[Nd4H12S8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8158]
_cell_length_b [7.0443]
_cell_length_c [10.8868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdH3S2O9]
_chemical_formula_sum '[Nd4 H12 S8 O36]'
_cell_volume [676.0078]
_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
[
Nd Nd0 4 0.0575 0.6683 0.3479 1
H H1 4 0.3538 0.0606 0.6511 1
H H2 4 0.4093 0.2086 0.1336 1
H H3 4 0.4678 0.6085 0.8781 1
S S4 4 0.1836 0.1624 0.3881 1
S S5 4 0.2727 0.6537 0.5832 1
O O6 4 0.0954 0.0080 0.3189 1
O O7 4 0.1185 0.5621 0.5608 1
O O8 4 0.1223 0.1744 0.5136 1
O O9 4 0.1430 0.1641 0.8112 1
O O10 4 0.2545 0.6927 0.1770 1
O O11 4 0.3049 0.7388 0.4606 1
O O12 4 0.3453 0.1271 0.3894 1
O O13 4 0.3841 0.5123 0.6223 1
O O14 4 0.4367 0.1552 0.6595 1
] | 5.632 | 0.028 | 0.7031 | 0.0345 |
MP | KLiO | data_[K8Li8O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.8106]
_cell_length_b [6.4659]
_cell_length_c [6.4999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [KLiO]
_chemical_formula_sum '[K8 Li8 O8]'
_cell_volume [370.2899]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1757 0.5000 0.5000 1
Li Li1 8 0.0000 0.1252 0.3740 1
O O2 8 0.0000 0.1696 0.6671 1
] | 2.38 | 0.012 | 0.4943 | 0.0176 |
MP | K3Lu(SiO3)3 | data_[K12Lu4Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
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 [14.1171]
_cell_length_b [5.8678]
_cell_length_c [13.0099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [K3Lu(SiO3)3]
_chemical_formula_sum '[K12 Lu4 Si12 O36]'
_cell_volume [1077.7016]
_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 0.2352 0.6589 0.1262 1
K K1 2 0.0000 0.1429 0.8361 1
K K2 2 0.0000 0.3038 0.1071 1
K K3 2 0.0000 0.6544 0.6215 1
K K4 2 0.0000 0.8561 0.3484 1
Lu Lu5 4 0.2430 0.1448 0.9593 1
Si Si6 4 0.1118 0.6548 0.8825 1
Si Si7 4 0.1159 0.3490 0.4201 1
Si Si8 4 0.2330 0.1701 0.2437 1
O O9 4 0.1310 0.4078 0.9344 1
O O10 4 0.1313 0.8731 0.9550 1
O O11 4 0.1450 0.5940 0.4691 1
O O12 4 0.1466 0.3288 0.2958 1
O O13 4 0.1491 0.1274 0.4845 1
O O14 4 0.1668 0.6844 0.7681 1
O O15 4 0.2128 0.1745 0.1220 1
O O16 4 0.2357 0.9190 0.2942 1
O O17 2 0.0000 0.3504 0.4072 1
O O18 2 0.0000 0.6577 0.8378 1
] | 3.482 | 0.005 | 0.5839 | 0.0088 |
MP | Sr10Al2ClF25 | data_[Sr80Al16Cl8F200]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [16.6122]
_cell_length_b [16.6122]
_cell_length_c [16.6122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sr10Al2ClF25]
_chemical_formula_sum '[Sr80 Al16 Cl8 F200]'
_cell_volume [4584.3707]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 48 0.0000 0.0000 0.1942 1
Sr Sr1 32 0.0855 0.0855 0.4145 1
Al Al2 16 0.1250 0.1250 0.6250 1
Cl Cl3 8 0.0000 0.0000 0.0000 1
F F4 96 0.0178 0.1466 0.8534 1
F F5 96 0.0528 0.0528 0.6626 1
F F6 8 0.0000 0.0000 0.5000 1
] | 6.474 | 0.008 | 0.7384 | 0.0128 |
MP | Li2CrSi3O8 | data_[Li4Cr2Si6O16]
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 [P2_1]
_cell_length_a [6.6396]
_cell_length_b [8.1330]
_cell_length_c [7.0110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2CrSi3O8]
_chemical_formula_sum '[Li4 Cr2 Si6 O16]'
_cell_volume [354.4561]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1074 0.8122 0.5713 1
Li Li1 2 0.3038 0.3332 0.2415 1
Cr Cr2 2 0.4838 0.4934 0.6400 1
Si Si3 2 0.0940 0.0378 0.9411 1
Si Si4 2 0.2713 0.6741 0.9556 1
Si Si5 2 0.3070 0.1548 0.6576 1
O O6 2 0.0938 0.1318 0.7309 1
O O7 2 0.1232 0.8417 0.9029 1
O O8 2 0.1587 0.5414 0.0678 1
O O9 2 0.2566 0.3094 0.5003 1
O O10 2 0.2632 0.1091 0.1465 1
O O11 2 0.2755 0.6161 0.7399 1
O O12 2 0.3651 0.9776 0.5801 1
O O13 2 0.4982 0.7224 0.1343 1
] | 3.316 | 0.057 | 0.5722 | 0.0602 |
MP | BaGaH5 | data_[Ba2Ga2H10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0246]
_cell_length_b [4.6117]
_cell_length_c [8.5986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [BaGaH5]
_chemical_formula_sum '[Ba2 Ga2 H10]'
_cell_volume [199.2427]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2458 0.2582 0.3399 1
Ga Ga1 2 0.2560 0.1708 0.8559 1
H H2 2 0.0086 0.2719 0.7499 1
H H3 2 0.2393 0.2956 0.0260 1
H H4 2 0.2535 0.7612 0.5171 1
H H5 2 0.2559 0.8221 0.8422 1
H H6 2 0.4773 0.7716 0.2318 1
] | 3.225 | 0.0 | 0.5655 | 0.0 |
MP | VPH7N2O5 | data_[V2P2H14N4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.9077]
_cell_length_b [4.9595]
_cell_length_c [8.5621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [VPH7N2O5]
_chemical_formula_sum '[V2 P2 H14 N4 O10]'
_cell_volume [293.2825]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.3611 0.8384 0.6611 1
P P1 2 0.3659 0.7927 0.2765 1
H H2 2 0.0577 0.2616 0.9347 1
H H3 2 0.0846 0.0653 0.4813 1
H H4 2 0.0909 0.2231 0.6509 1
H H5 2 0.1699 0.1208 0.0936 1
H H6 2 0.1785 0.4570 0.0685 1
H H7 2 0.2476 0.3027 0.5113 1
H H8 2 0.3020 0.2468 0.9462 1
N N9 2 0.1756 0.1471 0.5640 1
N N10 2 0.1762 0.2720 0.0103 1
O O11 2 0.1677 0.7565 0.1973 1
O O12 2 0.1814 0.7005 0.7538 1
O O13 2 0.3728 0.6714 0.4480 1
O O14 2 0.4174 0.0957 0.2781 1
O O15 2 0.4741 0.1226 0.8060 1
] | 2.825 | 0.031 | 0.534 | 0.0374 |
MP | MgP6H24(N2O11)2 | data_[Mg2P12H48N8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7050]
_cell_length_b [14.9535]
_cell_length_c [8.9816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgP6H24(N2O11)2]
_chemical_formula_sum '[Mg2 P12 H48 N8 O44]'
_cell_volume [1165.8495]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
P P1 4 0.1475 0.6615 0.3036 1
P P2 4 0.2597 0.5471 0.0676 1
P P3 4 0.4771 0.6616 0.2529 1
H H4 4 0.0100 0.1365 0.7994 1
H H5 4 0.1027 0.2011 0.3999 1
H H6 4 0.1250 0.2441 0.5730 1
H H7 4 0.1481 0.0703 0.7736 1
H H8 4 0.1776 0.0165 0.2572 1
H H9 4 0.2078 0.1443 0.5389 1
H H10 4 0.2661 0.0710 0.1384 1
H H11 4 0.2775 0.2366 0.4592 1
H H12 4 0.3472 0.6009 0.5800 1
H H13 4 0.3572 0.5927 0.7679 1
H H14 4 0.4876 0.6580 0.6831 1
H H15 4 0.4905 0.5439 0.6694 1
N N16 4 0.1786 0.2069 0.4937 1
N N17 4 0.4215 0.5994 0.6753 1
O O18 4 0.0274 0.7336 0.2913 1
O O19 4 0.0782 0.0919 0.8493 1
O O20 4 0.1328 0.6091 0.1434 1
O O21 4 0.1556 0.5961 0.4312 1
O O22 4 0.1627 0.0485 0.1603 1
O O23 4 0.2277 0.5504 0.9019 1
O O24 4 0.2673 0.0427 0.6443 1
O O25 4 0.3169 0.7070 0.3009 1
O O26 4 0.4168 0.6032 0.1062 1
O O27 4 0.4260 0.2367 0.2989 1
O O28 4 0.4584 0.0990 0.1279 1
] | 5.136 | 0.019 | 0.6799 | 0.0254 |
MP | V2CdO6 | data_[V8Cd4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.3822]
_cell_length_b [5.8552]
_cell_length_c [4.9697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [V2CdO6]
_chemical_formula_sum '[V8 Cd4 O24]'
_cell_volume [418.4946]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1675 0.3173 0.7788 1
Cd Cd1 4 0.0000 0.2180 0.2500 1
O O2 8 0.0901 0.1197 0.8868 1
O O3 8 0.1063 0.4220 0.4816 1
O O4 8 0.2462 0.3491 0.1060 1
] | 2.277 | 0.045 | 0.4842 | 0.0501 |
MP | ZnC5O8 | data_[Zn8C40O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.6021]
_cell_length_b [15.0853]
_cell_length_c [12.7036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZnC5O8]
_chemical_formula_sum '[Zn8 C40 O64]'
_cell_volume [1648.4918]
_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
[
Zn Zn0 8 0.1647 0.1900 0.5420 1
C C1 8 0.0542 0.0436 0.1176 1
C C2 8 0.0999 0.1373 0.1040 1
C C3 8 0.1635 0.5558 0.1087 1
C C4 8 0.2047 0.5078 0.6117 1
C C5 8 0.2325 0.6433 0.1003 1
O O6 8 0.0103 0.6415 0.7917 1
O O7 8 0.0160 0.2049 0.0897 1
O O8 8 0.0227 0.5359 0.1073 1
O O9 8 0.0620 0.1650 0.7875 1
O O10 8 0.0773 0.5121 0.3758 1
O O11 8 0.1106 0.1664 0.3989 1
O O12 8 0.1655 0.7169 0.0838 1
O O13 8 0.2110 0.5904 0.6062 1
] | 0.385 | 1.182 | 0.1721 | 0.4993 |
MP | NbTlO3 | data_[Nb16Tl16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.2567]
_cell_length_b [7.6498]
_cell_length_c [13.2550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NbTlO3]
_chemical_formula_sum '[Nb16 Tl16 O48]'
_cell_volume [1266.9771]
_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
[
Nb Nb0 4 0.2490 0.2502 0.9993 1
Nb Nb1 4 0.4993 0.2499 0.2490 1
Nb Nb2 4 0.4995 0.5002 0.9995 1
Nb Nb3 4 0.4996 0.0002 0.9996 1
Tl Tl4 4 0.0191 0.2539 0.2576 1
Tl Tl5 4 0.2460 0.0271 0.2574 1
Tl Tl6 4 0.2576 0.2483 0.5190 1
Tl Tl7 4 0.2579 0.5272 0.2464 1
O O8 4 0.0291 0.0664 0.6542 1
O O9 4 0.0312 0.2501 0.4703 1
O O10 4 0.0314 0.4354 0.6556 1
O O11 4 0.1543 0.5662 0.5293 1
O O12 4 0.1554 0.2482 0.8445 1
O O13 4 0.1555 0.0648 0.0314 1
O O14 4 0.3433 0.4381 0.9682 1
O O15 4 0.3445 0.2518 0.1554 1
O O16 4 0.3446 0.9366 0.4704 1
O O17 4 0.4682 0.0617 0.3433 1
O O18 4 0.4703 0.2499 0.5312 1
O O19 4 0.4705 0.4364 0.3446 1
] | 0.947 | 0.001 | 0.3051 | 0.0024 |
MP | V2OF7 | data_[V4O2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.5791]
_cell_length_b [5.6699]
_cell_length_c [11.2042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8563]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [V2OF7]
_chemical_formula_sum '[V4 O2 F14]'
_cell_volume [346.8564]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1502 0.0184 0.6877 1
V V1 2 0.8670 0.4995 0.8083 1
O O2 2 0.0432 0.3008 0.7520 1
F F3 2 0.0690 0.4442 0.4506 1
F F4 2 0.3644 0.1326 0.6045 1
F F5 2 0.3786 0.1317 0.2933 1
F F6 2 0.6352 0.4590 0.1754 1
F F7 2 0.6615 0.3508 0.8815 1
F F8 2 0.9253 0.1735 0.2816 1
F F9 2 0.9275 0.0583 0.0582 1
] | 0.937 | 0.088 | 0.3032 | 0.0842 |
MP | Li4Zn(PS4)2 | data_[Li32Zn8P16S64]
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
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [10.0653]
_cell_length_b [25.5976]
_cell_length_c [10.1756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li4Zn(PS4)2]
_chemical_formula_sum '[Li32 Zn8 P16 S64]'
_cell_volume [2531.7231]
_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 2 0.1122 0.2985 0.8768 1
Li Li1 2 0.1133 0.1995 0.3679 1
Li Li2 2 0.1254 0.4523 0.3704 1
Li Li3 2 0.2383 0.1639 0.7361 1
Li Li4 2 0.2393 0.3391 0.2383 1
Li Li5 2 0.2451 0.4103 0.7398 1
Li Li6 2 0.3721 0.0453 0.6125 1
Li Li7 2 0.3821 0.1981 0.1287 1
Li Li8 2 0.3828 0.2989 0.6277 1
Li Li9 2 0.3903 0.4543 0.1203 1
Li Li10 2 0.6188 0.0525 0.3696 1
Li Li11 2 0.6240 0.4491 0.8753 1
Li Li12 2 0.7368 0.0854 0.7363 1
Li Li13 2 0.8676 0.2991 0.1183 1
Li Li14 2 0.8715 0.2035 0.6142 1
Li Li15 2 0.8833 0.0519 0.1301 1
Zn Zn16 2 0.1253 0.0463 0.8846 1
Zn Zn17 2 0.6240 0.2979 0.3799 1
Zn Zn18 2 0.6264 0.2038 0.8846 1
Zn Zn19 2 0.8750 0.4512 0.6184 1
P P20 2 0.0009 0.4217 0.9959 1
P P21 2 0.0042 0.1709 0.9924 1
P P22 2 0.4924 0.1726 0.5069 1
P P23 2 0.4925 0.3265 0.0102 1
P P24 2 0.5047 0.0790 0.9910 1
P P25 2 0.5076 0.4220 0.4971 1
P P26 2 0.9928 0.0771 0.5089 1
P P27 2 0.9985 0.3304 0.4959 1
S S28 2 0.0492 0.2956 0.3335 1
S S29 2 0.0506 0.2065 0.8292 1
S S30 2 0.0544 0.4564 0.8281 1
S S31 2 0.0566 0.0424 0.3517 1
S S32 2 0.1630 0.3234 0.6653 1
S S33 2 0.1638 0.1705 0.1594 1
S S34 2 0.1676 0.0731 0.6775 1
S S35 2 0.1732 0.4282 0.1578 1
S S36 2 0.3302 0.2903 0.0587 1
S S37 2 0.3304 0.2094 0.5552 1
S S38 2 0.3388 0.0480 0.0502 1
S S39 2 0.3426 0.4538 0.5541 1
S S40 2 0.4412 0.4016 0.9427 1
S S41 2 0.4421 0.0987 0.4461 1
S S42 2 0.4446 0.1566 0.9347 1
S S43 2 0.4462 0.3442 0.4420 1
S S44 2 0.5500 0.0418 0.8291 1
S S45 2 0.5531 0.2920 0.8508 1
S S46 2 0.5552 0.2083 0.3504 1
S S47 2 0.5574 0.4578 0.3412 1
S S48 2 0.6624 0.3290 0.1761 1
S S49 2 0.6646 0.0799 0.1578 1
S S50 2 0.6664 0.1765 0.6768 1
S S51 2 0.6747 0.4185 0.6663 1
S S52 2 0.8326 0.0394 0.5575 1
S S53 2 0.8355 0.2959 0.5510 1
S S54 2 0.8394 0.2037 0.0500 1
S S55 2 0.8411 0.4596 0.0484 1
S S56 2 0.9368 0.3482 0.9434 1
S S57 2 0.9403 0.1509 0.4473 1
S S58 2 0.9434 0.0933 0.9364 1
S S59 2 0.9450 0.4070 0.4432 1
] | 2.665 | 0.011 | 0.5204 | 0.0164 |
MP | C13Cl3 | data_[C156Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [13.0609]
_cell_length_b [13.0609]
_cell_length_c [18.7706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [C13Cl3]
_chemical_formula_sum '[C156 Cl36]'
_cell_volume [2773.0404]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 12 0.0239 0.5417 0.6834 1
C C1 12 0.0285 0.3863 0.2127 1
C C2 12 0.0479 0.7137 0.1834 1
C C3 12 0.0520 0.5388 0.1239 1
C C4 12 0.0865 0.6619 0.1238 1
C C5 12 0.1020 0.3574 0.1743 1
C C6 12 0.1132 0.4992 0.0816 1
C C7 12 0.1279 0.3918 0.0976 1
C C8 12 0.1526 0.8247 0.2127 1
C C9 12 0.1815 0.7406 0.0814 1
C C10 12 0.2110 0.5803 0.0406 1
C C11 12 0.2448 0.6999 0.0406 1
C C12 6 0.0075 0.6379 0.2500 1
C C13 6 0.0247 0.4764 0.7500 1
Cl Cl14 12 0.0335 0.2661 0.0403 1
Cl Cl15 12 0.0659 0.2550 0.6507 1
Cl Cl16 12 0.1739 0.6405 0.6505 1
] | 2.102 | 0.236 | 0.4662 | 0.176 |
MP | NaTaO3 | data_[Na1Ta1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9831]
_cell_length_b [3.9831]
_cell_length_c [3.9831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaTaO3]
_chemical_formula_sum '[Na1 Ta1 O3]'
_cell_volume [63.1923]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.5000 1
Ta Ta1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 2.26 | 0.028 | 0.4825 | 0.0345 |
MP | LiAl2Co | data_[Li2Al4Co2]
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
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.3048]
_cell_length_b [10.4027]
_cell_length_c [14.2384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiAl2Co]
_chemical_formula_sum '[Li2 Al4 Co2]'
_cell_volume [1526.3247]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.2738 0.0000 1
Co Co2 2 0.0000 0.5000 0.0000 1
] | 0.059 | 2.318 | 0.0429 | 0.7042 |
MP | Er(ClO2)3 | data_[Er2Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.7161]
_cell_length_b [6.6742]
_cell_length_c [10.2687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Er(ClO2)3]
_chemical_formula_sum '[Er2 Cl6 O12]'
_cell_volume [374.9721]
_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
[
Er Er0 2 0.5000 0.3375 0.7500 1
Cl Cl1 4 0.3040 0.2320 0.0535 1
Cl Cl2 2 0.0000 0.0037 0.2500 1
O O3 4 0.1778 0.1279 0.6943 1
O O4 4 0.2541 0.4171 0.1383 1
O O5 4 0.4701 0.2861 0.9609 1
] | 2.498 | 0.218 | 0.5054 | 0.1661 |
MP | Cs3DyO3 | data_[Cs12Dy4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Dy 1.2200 1.7500 1.1310
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9831]
_cell_length_b [15.1084]
_cell_length_c [7.5646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3DyO3]
_chemical_formula_sum '[Cs12 Dy4 O12]'
_cell_volume [815.3369]
_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 0.0802 0.1975 0.3617 1
Cs Cs1 4 0.2731 0.5455 0.0143 1
Cs Cs2 4 0.4662 0.6882 0.5909 1
Dy Dy3 4 0.1636 0.0596 0.9877 1
O O4 4 0.1178 0.5825 0.5378 1
O O5 4 0.1828 0.0950 0.7242 1
O O6 4 0.3629 0.1348 0.2309 1
] | 2.088 | 0.007 | 0.4647 | 0.0115 |
MP | Al12ZnS19 | data_[Al24Zn2S38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.0585]
_cell_length_b [7.0585]
_cell_length_c [27.5173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Al12ZnS19]
_chemical_formula_sum '[Al24 Zn2 S38]'
_cell_volume [1187.2998]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 12 0.1681 0.3363 0.6104 1
Al Al1 4 0.3333 0.6667 0.3097 1
Al Al2 4 0.3333 0.6667 0.4735 1
Al Al3 2 0.0000 0.0000 0.0000 1
Al Al4 2 0.0000 0.0000 0.2500 1
Zn Zn5 2 0.3333 0.6667 0.7500 1
S S6 12 0.0213 0.5107 0.6557 1
S S7 12 0.1552 0.3105 0.0545 1
S S8 6 0.1837 0.8163 0.2500 1
S S9 4 0.0000 0.0000 0.1539 1
S S10 4 0.3333 0.6667 0.5562 1
] | 0.067 | 0.164 | 0.0473 | 0.1348 |
MP | Sr3GdRhO6 | data_[Sr18Gd6Rh6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Gd 1.2000 1.8000 1.0750
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.8986]
_cell_length_b [9.8986]
_cell_length_c [11.5098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3GdRhO6]
_chemical_formula_sum '[Sr18 Gd6 Rh6 O36]'
_cell_volume [976.6718]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.3689 0.2500 1
Gd Gd1 6 0.0000 0.0000 0.2500 1
Rh Rh2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0233 0.1807 0.3889 1
] | 1.963 | 0.0 | 0.451 | 0.0 |
MP | CsRb2PdF5 | data_[Cs2Rb4Pd2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.7409]
_cell_length_b [7.7409]
_cell_length_c [6.5418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [CsRb2PdF5]
_chemical_formula_sum '[Cs2 Rb4 Pd2 F10]'
_cell_volume [391.9923]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.0000 1
Rb Rb1 4 0.1781 0.3219 0.5000 1
Pd Pd2 2 0.0000 0.5000 0.0000 1
F F3 8 0.1286 0.6286 0.2159 1
F F4 2 0.0000 0.0000 0.5000 1
] | 2.339 | 0.0 | 0.4903 | 0.0 |
MP | BaAlF5 | data_[Ba4Al4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0906]
_cell_length_b [5.6827]
_cell_length_c [13.9406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaAlF5]
_chemical_formula_sum '[Ba4 Al4 F20]'
_cell_volume [403.2803]
_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 0.2348 0.8393 0.1544 1
Al Al1 4 0.1922 0.8436 0.4136 1
F F2 4 0.0350 0.1679 0.0044 1
F F3 4 0.0740 0.3530 0.1745 1
F F4 4 0.0777 0.1058 0.4719 1
F F5 4 0.1119 0.9829 0.8311 1
F F6 4 0.2030 0.4272 0.8592 1
] | 7.289 | 0.0 | 0.7686 | 0.0 |
MP | Li5Mn3(FeO5)2 | data_[Li5Mn3Fe2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2224]
_cell_length_b [5.2343]
_cell_length_c [7.8161]
_cell_angle_alpha [103.6382]
_cell_angle_beta [108.3776]
_cell_angle_gamma [99.4181]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Mn3(FeO5)2]
_chemical_formula_sum '[Li5 Mn3 Fe2 O10]'
_cell_volume [190.3689]
_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 0.0791 0.7893 0.5855 1
Li Li1 2 0.2808 0.3948 0.7819 1
Li Li2 1 0.5000 0.5000 0.5000 1
Mn Mn3 2 0.1050 0.3024 0.1029 1
Mn Mn4 1 0.5000 0.0000 0.0000 1
Fe Fe5 2 0.3029 0.8976 0.3121 1
O O6 2 0.0874 0.0742 0.8565 1
O O7 2 0.1126 0.5435 0.3347 1
O O8 2 0.2846 0.6765 0.0408 1
O O9 2 0.3141 0.1354 0.5503 1
O O10 2 0.4699 0.2311 0.2282 1
] | 1.081 | 0.028 | 0.3292 | 0.0345 |
MP | Er2VFeO6 | data_[Er4V2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2314]
_cell_length_b [5.6137]
_cell_length_c [9.1364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Er2VFeO6]
_chemical_formula_sum '[Er4 V2 Fe2 O12]'
_cell_volume [221.4269]
_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
[
Er Er0 4 0.2264 0.5732 0.7480 1
V V1 2 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1349 0.6892 0.4428 1
O O4 4 0.2577 0.1937 0.4435 1
O O5 4 0.3681 0.5416 0.2534 1
] | 1.421 | 0.027 | 0.3826 | 0.0335 |
MP | Nd2H6Se7O20 | data_[Nd8H24Se28O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.8273]
_cell_length_b [7.4477]
_cell_length_c [23.8424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Nd2H6Se7O20]
_chemical_formula_sum '[Nd8 H24 Se28 O80]'
_cell_volume [1922.6176]
_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
[
Nd Nd0 4 0.0685 0.9558 0.9838 1
Nd Nd1 4 0.1617 0.0458 0.8073 1
H H2 4 0.0325 0.8127 0.5863 1
H H3 4 0.1115 0.1762 0.0996 1
H H4 4 0.1539 0.5140 0.1670 1
H H5 4 0.1593 0.2821 0.6797 1
H H6 4 0.1885 0.3696 0.5552 1
H H7 4 0.2125 0.5731 0.5601 1
Se Se8 4 0.0040 0.4387 0.2858 1
Se Se9 4 0.0292 0.7454 0.1282 1
Se Se10 4 0.0636 0.7049 0.3925 1
Se Se11 4 0.1740 0.9635 0.2645 1
Se Se12 4 0.1806 0.7359 0.6806 1
Se Se13 4 0.2086 0.2065 0.4055 1
Se Se14 4 0.2180 0.4330 0.0086 1
O O15 4 0.0104 0.0930 0.8868 1
O O16 4 0.0219 0.7317 0.0582 1
O O17 4 0.0287 0.8876 0.2533 1
O O18 4 0.0419 0.1136 0.0815 1
O O19 4 0.0474 0.4017 0.8407 1
O O20 4 0.0738 0.5196 0.1448 1
O O21 4 0.0776 0.2550 0.4397 1
O O22 4 0.0922 0.7348 0.7996 1
O O23 4 0.1323 0.8964 0.4896 1
O O24 4 0.1325 0.2881 0.6389 1
O O25 4 0.1412 0.2705 0.9740 1
O O26 4 0.1429 0.3710 0.3106 1
O O27 4 0.1790 0.1014 0.1989 1
O O28 4 0.1857 0.6362 0.9652 1
O O29 4 0.1890 0.7422 0.3517 1
O O30 4 0.2080 0.7471 0.6108 1
O O31 4 0.2118 0.9064 0.9033 1
O O32 4 0.2230 0.9411 0.7055 1
O O33 4 0.2290 0.2936 0.7426 1
O O34 4 0.2326 0.4669 0.5366 1
] | 3.548 | 0.0 | 0.5885 | 0.0 |
MP | Li2Sn3(P2O7)2 | data_[Li2Sn3P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3181]
_cell_length_b [7.5758]
_cell_length_c [8.0222]
_cell_angle_alpha [103.5095]
_cell_angle_beta [97.9292]
_cell_angle_gamma [113.5644]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Sn3(P2O7)2]
_chemical_formula_sum '[Li2 Sn3 P4 O14]'
_cell_volume [330.4956]
_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 0.2848 0.9619 0.6952 1
Sn Sn1 2 0.3088 0.5253 0.2990 1
Sn Sn2 1 0.0000 0.0000 0.0000 1
P P3 2 0.0909 0.2656 0.6654 1
P P4 2 0.3521 0.6938 0.9318 1
O O5 2 0.0652 0.0854 0.7295 1
O O6 2 0.1410 0.7624 0.4500 1
O O7 2 0.1610 0.4533 0.8503 1
O O8 2 0.2310 0.8146 0.8698 1
O O9 2 0.3025 0.3317 0.5786 1
O O10 2 0.4043 0.7383 0.1349 1
O O11 2 0.4248 0.2805 0.1372 1
] | 2.828 | 0.045 | 0.5343 | 0.0501 |
MP | Cs2MnBr4 | data_[Cs8Mn4Br16]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4208]
_cell_length_b [7.9954]
_cell_length_c [14.0878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2MnBr4]
_chemical_formula_sum '[Cs8 Mn4 Br16]'
_cell_volume [1173.7713]
_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 0.0197 0.7500 0.6733 1
Cs Cs1 4 0.1310 0.2500 0.9038 1
Mn Mn2 4 0.2286 0.2500 0.5767 1
Br Br3 8 0.1780 0.0015 0.1545 1
Br Br4 4 0.0086 0.7500 0.4067 1
Br Br5 4 0.1853 0.7500 0.9109 1
] | 2.615 | 0.0 | 0.516 | 0.0 |
MP | MnCr2(SeS)2 | data_[Mn8Cr16Se16S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.4054]
_cell_length_b [10.4054]
_cell_length_c [10.4054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MnCr2(SeS)2]
_chemical_formula_sum '[Mn8 Cr16 Se16 S16]'
_cell_volume [1126.6242]
_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
[
Mn Mn0 4 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.2500 0.2500 0.2500 1
Cr Cr2 16 0.1205 0.1205 0.8795 1
Se Se3 16 0.1352 0.1352 0.6352 1
S S4 16 0.1138 0.1138 0.1138 1
] | 0.26 | 0.001 | 0.1308 | 0.0024 |
MP | CaSi3SnO11 | data_[Ca4Si12Sn4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [14.6299]
_cell_length_b [11.7559]
_cell_length_c [5.3027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [CaSi3SnO11]
_chemical_formula_sum '[Ca4 Si12 Sn4 O44]'
_cell_volume [912.0025]
_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 0.0902 0.2500 0.2500 1
Si Si1 8 0.1424 0.5299 0.5005 1
Si Si2 4 0.0670 0.7500 0.2500 1
Sn Sn3 4 0.0000 0.0000 0.5000 1
O O4 8 0.0011 0.6772 0.0587 1
O O5 8 0.0804 0.0524 0.1860 1
O O6 8 0.1166 0.5119 0.7948 1
O O7 8 0.1308 0.6632 0.4112 1
O O8 8 0.2110 0.2146 0.6636 1
O O9 4 0.2500 0.0000 0.0437 1
] | 1.001 | 0.328 | 0.3151 | 0.2222 |
MP | BaLi4O3 | data_[Ba8Li32O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.8203]
_cell_length_b [9.2205]
_cell_length_c [13.7075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [BaLi4O3]
_chemical_formula_sum '[Ba8 Li32 O24]'
_cell_volume [735.6306]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0211 0.6566 1
Li Li1 16 0.1750 0.1341 0.0063 1
Li Li2 8 0.0000 0.1639 0.1776 1
Li Li3 8 0.0000 0.2023 0.8401 1
O O4 8 0.0000 0.0047 0.8990 1
O O5 8 0.0000 0.1886 0.4911 1
O O6 8 0.2500 0.2414 0.2500 1
] | 3.469 | 0.088 | 0.583 | 0.0842 |
MP | SnGeO3 | data_[Sn12Ge12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.7384]
_cell_length_b [7.2555]
_cell_length_c [13.4209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [SnGeO3]
_chemical_formula_sum '[Sn12 Ge12 O36]'
_cell_volume [1000.7774]
_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
[
Sn Sn0 4 0.1313 0.0389 0.6816 1
Sn Sn1 4 0.2089 0.3050 0.4003 1
Sn Sn2 4 0.4167 0.3881 0.8358 1
Ge Ge3 4 0.1423 0.4051 0.1129 1
Ge Ge4 4 0.2521 0.1743 0.9601 1
Ge Ge5 4 0.4551 0.1181 0.3459 1
O O6 4 0.1106 0.2731 0.2096 1
O O7 4 0.1435 0.0258 0.8512 1
O O8 4 0.1890 0.2115 0.0562 1
O O9 4 0.2529 0.4176 0.6727 1
O O10 4 0.2804 0.3807 0.9068 1
O O11 4 0.3467 0.0673 0.7852 1
O O12 4 0.3850 0.3028 0.3836 1
O O13 4 0.3964 0.0378 0.0363 1
O O14 2 0.0000 0.5000 0.0000 1
O O15 2 0.5000 0.2270 0.2500 1
] | 2.281 | 0.04 | 0.4846 | 0.0456 |
MP | Sr(MgSb)2 | data_[Sr1Mg2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.7544]
_cell_length_b [4.7544]
_cell_length_c [7.8877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr(MgSb)2]
_chemical_formula_sum '[Sr1 Mg2 Sb2]'
_cell_volume [154.4088]
_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
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Mg Mg1 2 0.3333 0.6667 0.6277 1
Sb Sb2 2 0.3333 0.6667 0.2562 1
] | 0.981 | 0.0 | 0.3114 | 0.0 |
MP | Rb2NaAl6F21 | data_[Rb4Na2Al12F42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.2515]
_cell_length_b [7.0819]
_cell_length_c [10.3545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Rb2NaAl6F21]
_chemical_formula_sum '[Rb4 Na2 Al12 F42]'
_cell_volume [825.7867]
_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 0.1355 0.9986 0.4065 1
Na Na1 2 0.0000 0.5141 0.5000 1
Al Al2 4 0.0638 0.5247 0.1908 1
Al Al3 4 0.1857 0.2709 0.8079 1
Al Al4 4 0.1875 0.7715 0.8100 1
F F5 4 0.0362 0.3381 0.7948 1
F F6 4 0.0497 0.7067 0.8313 1
F F7 4 0.1147 0.7644 0.6256 1
F F8 4 0.1234 0.5563 0.3751 1
F F9 4 0.1337 0.2709 0.6220 1
F F10 4 0.1460 0.0216 0.8119 1
F F11 4 0.1630 0.7067 0.1711 1
F F12 4 0.1721 0.3378 0.2039 1
F F13 4 0.2295 0.5209 0.8139 1
F F14 4 0.2351 0.2777 0.9993 1
F F15 2 0.0000 0.4927 0.0000 1
] | 7.004 | 0.0 | 0.7584 | 0.0 |
MP | LiP | data_[Li8P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5939]
_cell_length_b [4.9704]
_cell_length_c [10.2508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiP]
_chemical_formula_sum '[Li8 P8]'
_cell_volume [251.2837]
_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 0.2170 0.1118 0.8293 1
Li Li1 4 0.2258 0.6583 0.0298 1
P P2 4 0.3032 0.1560 0.1117 1
P P3 4 0.3166 0.6051 0.7929 1
] | 0.809 | 0.0 | 0.2778 | 0.0 |
MP | BaY2Cl8 | data_[Ba4Y8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.4338]
_cell_length_b [11.0687]
_cell_length_c [10.5547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaY2Cl8]
_chemical_formula_sum '[Ba4 Y8 Cl32]'
_cell_volume [1660.4545]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0309 0.7500 1
Y Y1 8 0.2170 0.2742 0.2714 1
Cl Cl2 8 0.0959 0.1161 0.0874 1
Cl Cl3 8 0.1340 0.4662 0.1748 1
Cl Cl4 8 0.1536 0.2128 0.7936 1
Cl Cl5 8 0.1537 0.1714 0.4446 1
] | 4.882 | 0.096 | 0.6672 | 0.09 |
MP | La4Mo7O27 | data_[La16Mo28O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [14.3422]
_cell_length_b [7.3916]
_cell_length_c [23.3137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [La4Mo7O27]
_chemical_formula_sum '[La16 Mo28 O108]'
_cell_volume [2471.5227]
_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 0.0388 0.5145 0.1541 1
La La1 4 0.0972 0.9964 0.6513 1
La La2 4 0.1596 0.9834 0.3876 1
La La3 4 0.2011 0.4910 0.8944 1
Mo Mo4 4 0.0228 0.2121 0.0136 1
Mo Mo5 4 0.0670 0.5046 0.3291 1
Mo Mo6 4 0.0736 0.3229 0.4997 1
Mo Mo7 4 0.1137 0.0071 0.8327 1
Mo Mo8 4 0.1323 0.0145 0.2101 1
Mo Mo9 4 0.1904 0.8124 0.0338 1
Mo Mo10 4 0.1920 0.4895 0.7090 1
O O11 4 0.0033 0.0376 0.8658 1
O O12 4 0.0066 0.2390 0.0916 1
O O13 4 0.0270 0.7323 0.9612 1
O O14 4 0.0475 0.4735 0.8577 1
O O15 4 0.0583 0.2083 0.2064 1
O O16 4 0.0613 0.5643 0.2550 1
O O17 4 0.0623 0.9194 0.4772 1
O O18 4 0.0664 0.8501 0.1674 1
O O19 4 0.0698 0.5676 0.5101 1
O O20 4 0.0712 0.2201 0.5703 1
O O21 4 0.0985 0.0244 0.7574 1
O O22 4 0.1020 0.3423 0.9719 1
O O23 4 0.1090 0.3211 0.6836 1
O O24 4 0.1095 0.2817 0.3395 1
O O25 4 0.1150 0.0175 0.0276 1
O O26 4 0.1271 0.6892 0.6907 1
O O27 4 0.1310 0.6266 0.0655 1
O O28 4 0.1464 0.6492 0.3707 1
O O29 4 0.1554 0.9427 0.2820 1
O O30 4 0.1705 0.8005 0.8524 1
O O31 4 0.1767 0.2665 0.4567 1
O O32 4 0.1976 0.1695 0.8623 1
O O33 4 0.2025 0.4836 0.1686 1
O O34 4 0.2137 0.8705 0.5774 1
O O35 4 0.2172 0.4749 0.7836 1
O O36 4 0.2377 0.7544 0.9645 1
O O37 4 0.2409 0.0631 0.1765 1
] | 3.116 | 0.006 | 0.5573 | 0.0101 |
MP | LiZrHg2 | data_[Li2Zr2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.3795]
_cell_length_b [12.1553]
_cell_length_c [16.8495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiZrHg2]
_chemical_formula_sum '[Li2 Zr2 Hg4]'
_cell_volume [2330.6410]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Zr Zr1 2 0.0000 0.5000 0.5000 1
Hg Hg2 4 0.2365 0.0000 0.0000 1
] | 0.19 | 1.765 | 0.1042 | 0.6172 |
MP | Li3Mn3FeO8 | data_[Li3Mn3Fe1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9480]
_cell_length_b [5.9597]
_cell_length_c [5.9632]
_cell_angle_alpha [89.5146]
_cell_angle_beta [60.2011]
_cell_angle_gamma [60.2426]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Mn3FeO8]
_chemical_formula_sum '[Li3 Mn3 Fe1 O8]'
_cell_volume [151.0777]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.5000 0.0000 1
Li Li1 1 0.5000 0.5000 0.0000 1
Li Li2 1 0.5000 0.5000 0.5000 1
Mn Mn3 1 0.0000 0.0000 0.5000 1
Mn Mn4 1 0.5000 0.0000 0.0000 1
Mn Mn5 1 0.5000 0.0000 0.5000 1
Fe Fe6 1 0.0000 0.0000 0.0000 1
O O7 2 0.0368 0.2087 0.2336 1
O O8 2 0.0423 0.2015 0.7220 1
O O9 2 0.4712 0.7803 0.7812 1
O O10 2 0.4847 0.2419 0.7757 1
] | 0.27 | 0.087 | 0.1343 | 0.0835 |
MP | Li24MnCr11O36 | data_[Li24Mn1Cr11O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0796]
_cell_length_b [10.5865]
_cell_length_c [13.0258]
_cell_angle_alpha [112.8556]
_cell_angle_beta [96.6880]
_cell_angle_gamma [95.6180]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li24MnCr11O36]
_chemical_formula_sum '[Li24 Mn1 Cr11 O36]'
_cell_volume [633.1908]
_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 0.0001 0.0002 0.2502 1
Li Li1 1 0.0005 0.4999 0.5004 1
Li Li2 1 0.1130 0.7270 0.7270 1
Li Li3 1 0.1151 0.7252 0.2262 1
Li Li4 1 0.2193 0.9397 0.9396 1
Li Li5 1 0.2199 0.9402 0.4401 1
Li Li6 1 0.3334 0.6665 0.9167 1
Li Li7 1 0.3339 0.1665 0.6664 1
Li Li8 1 0.3339 0.1680 0.1672 1
Li Li9 1 0.3339 0.6657 0.4159 1
Li Li10 1 0.4468 0.3933 0.3927 1
Li Li11 1 0.4477 0.3944 0.8936 1
Li Li12 1 0.5528 0.6066 0.6065 1
Li Li13 1 0.5531 0.6060 0.1075 1
Li Li14 1 0.6650 0.8332 0.3331 1
Li Li15 1 0.6663 0.3333 0.5831 1
Li Li16 1 0.6672 0.8333 0.8329 1
Li Li17 1 0.6674 0.3338 0.0837 1
Li Li18 1 0.7794 0.0606 0.5602 1
Li Li19 1 0.7797 0.0604 0.0607 1
Li Li20 1 0.8869 0.2737 0.2732 1
Li Li21 1 0.8872 0.2727 0.7728 1
Li Li22 1 0.9992 0.4998 0.0010 1
Li Li23 1 0.9994 0.9996 0.7496 1
Mn Mn24 1 0.2240 0.4450 0.1941 1
Cr Cr25 1 0.1089 0.2192 0.4693 1
Cr Cr26 1 0.1099 0.2185 0.9686 1
Cr Cr27 1 0.2236 0.4474 0.6974 1
Cr Cr28 1 0.4397 0.8859 0.6368 1
Cr Cr29 1 0.4436 0.8863 0.1355 1
Cr Cr30 1 0.5559 0.1137 0.3642 1
Cr Cr31 1 0.5579 0.1149 0.8642 1
Cr Cr32 1 0.7764 0.5525 0.8026 1
Cr Cr33 1 0.7822 0.5547 0.3035 1
Cr Cr34 1 0.8857 0.7794 0.5315 1
Cr Cr35 1 0.8907 0.7808 0.0308 1
O O36 1 0.0235 0.2577 0.1213 1
O O37 1 0.0245 0.2571 0.6214 1
O O38 1 0.0941 0.4730 0.3342 1
O O39 1 0.0990 0.4705 0.8335 1
O O40 1 0.1137 0.9547 0.0914 1
O O41 1 0.1151 0.9535 0.5910 1
O O42 1 0.2166 0.7121 0.5749 1
O O43 1 0.2197 0.7127 0.0752 1
O O44 1 0.2344 0.1959 0.3334 1
O O45 1 0.2350 0.1970 0.8336 1
O O46 1 0.3088 0.4093 0.5452 1
O O47 1 0.3111 0.4093 0.0455 1
O O48 1 0.3582 0.9242 0.7883 1
O O49 1 0.3582 0.9242 0.2882 1
O O50 1 0.4324 0.1376 0.5005 1
O O51 1 0.4324 0.1368 0.9997 1
O O52 1 0.4471 0.6210 0.7581 1
O O53 1 0.4514 0.6226 0.2603 1
O O54 1 0.5445 0.3793 0.2405 1
O O55 1 0.5527 0.3789 0.7418 1
O O56 1 0.5678 0.8627 0.9995 1
O O57 1 0.5704 0.8629 0.5009 1
O O58 1 0.6421 0.0762 0.2118 1
O O59 1 0.6431 0.0768 0.7126 1
O O60 1 0.6914 0.5905 0.9547 1
O O61 1 0.6935 0.5909 0.4563 1
O O62 1 0.7639 0.8055 0.6686 1
O O63 1 0.7653 0.8037 0.1664 1
O O64 1 0.7802 0.2875 0.4244 1
O O65 1 0.7807 0.2879 0.9247 1
O O66 1 0.8860 0.0454 0.4084 1
O O67 1 0.8865 0.0457 0.9091 1
O O68 1 0.9013 0.5294 0.6666 1
O O69 1 0.9096 0.5255 0.1637 1
O O70 1 0.9707 0.7414 0.3769 1
O O71 1 0.9754 0.7428 0.8786 1
] | 0.91 | 0.024 | 0.298 | 0.0305 |
MP | Cs2Pt3S4 | data_[Cs8Pt12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.5402]
_cell_length_b [11.0867]
_cell_length_c [14.2380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Cs2Pt3S4]
_chemical_formula_sum '[Cs8 Pt12 S16]'
_cell_volume [1032.3897]
_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 0.0000 0.0000 0.3472 1
Pt Pt1 8 0.2500 0.2500 0.0000 1
Pt Pt2 4 0.0000 0.0000 0.0000 1
S S3 16 0.0000 0.1681 0.1031 1
] | 1.639 | 0.0 | 0.4121 | 0.0 |
MP | AlBiSeCl4 | data_[Al8Bi8Se8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [12.2545]
_cell_length_b [12.2545]
_cell_length_c [11.4207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [AlBiSeCl4]
_chemical_formula_sum '[Al8 Bi8 Se8 Cl32]'
_cell_volume [1715.0716]
_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
[
Al Al0 8 0.0723 0.8024 0.2144 1
Bi Bi1 8 0.0593 0.6562 0.8707 1
Se Se2 8 0.0553 0.6463 0.6205 1
Cl Cl3 8 0.0509 0.6406 0.1368 1
Cl Cl4 8 0.0814 0.1349 0.2704 1
Cl Cl5 8 0.1074 0.1512 0.9256 1
Cl Cl6 8 0.1813 0.7994 0.3641 1
] | 2.542 | 0.0 | 0.5094 | 0.0 |
MP | NaNbO3 | data_[Na8Nb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.5975]
_cell_length_b [5.6874]
_cell_length_c [15.6811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NaNbO3]
_chemical_formula_sum '[Na8 Nb8 O24]'
_cell_volume [499.2174]
_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
[
Na Na0 4 0.2586 0.2500 0.0000 1
Na Na1 4 0.2592 0.2029 0.2500 1
Nb Nb2 8 0.2435 0.7220 0.1252 1
O O3 8 0.0404 0.0448 0.1082 1
O O4 8 0.4580 0.0325 0.6424 1
O O5 4 0.1836 0.7244 0.7500 1
O O6 4 0.3163 0.7500 0.0000 1
] | 2.357 | 0.002 | 0.492 | 0.0042 |
MP | Na2PrO3 | data_[Na48Pr24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5187]
_cell_length_b [13.7913]
_cell_length_c [19.0275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2PrO3]
_chemical_formula_sum '[Na48 Pr24 O72]'
_cell_volume [1972.0184]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0485 0.1556 0.0857 1
Na Na1 8 0.0875 0.3224 0.9857 1
Na Na2 8 0.1829 0.4522 0.8311 1
Na Na3 8 0.1902 0.2074 0.8551 1
Na Na4 8 0.2054 0.1603 0.3155 1
Na Na5 4 0.0000 0.0000 0.0000 1
Na Na6 4 0.0000 0.2948 0.7500 1
Pr Pr7 8 0.1415 0.4999 0.0844 1
Pr Pr8 8 0.2091 0.1568 0.5825 1
Pr Pr9 4 0.0000 0.0353 0.7500 1
Pr Pr10 4 0.0000 0.3555 0.2500 1
O O11 8 0.0087 0.3418 0.6303 1
O O12 8 0.0198 0.3400 0.1174 1
O O13 8 0.0282 0.0237 0.8800 1
O O14 8 0.1019 0.1531 0.2036 1
O O15 8 0.1043 0.1554 0.9661 1
O O16 8 0.1680 0.4957 0.4565 1
O O17 8 0.1713 0.4941 0.2134 1
O O18 8 0.1861 0.1674 0.7110 1
O O19 8 0.2479 0.3302 0.5541 1
] | 0.01 | 0.197 | 0.0106 | 0.1543 |
MP | CsMgH3 | data_[Cs9Mg9H27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2573]
_cell_length_b [6.2573]
_cell_length_c [22.3846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsMgH3]
_chemical_formula_sum '[Cs9 Mg9 H27]'
_cell_volume [759.0161]
_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
[
Cs Cs0 6 0.0000 0.0000 0.2138 1
Cs Cs1 3 0.0000 0.0000 0.0000 1
Mg Mg2 6 0.0000 0.0000 0.3791 1
Mg Mg3 3 -0.0000 -0.0000 0.5000 1
H H4 18 0.0595 0.5298 0.2258 1
H H5 9 0.0000 0.5000 0.0000 1
] | 2.616 | 0.003 | 0.5161 | 0.0058 |
MP | LiVCO4 | data_[Li4V4C4O16]
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
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 [3.1853]
_cell_length_b [9.3638]
_cell_length_c [9.4296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiVCO4]
_chemical_formula_sum '[Li4 V4 C4 O16]'
_cell_volume [281.1575]
_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 0.2473 0.1919 0.9085 1
V V1 4 0.2601 0.5616 0.8812 1
C C2 4 0.2441 0.6301 0.3339 1
O O3 4 0.2346 0.5071 0.2600 1
O O4 4 0.2430 0.6277 0.4667 1
O O5 4 0.2485 0.1127 0.4983 1
O O6 4 0.2598 0.7488 0.2605 1
] | 1.746 | 0.04 | 0.4256 | 0.0456 |
MP | H7N2F | data_[H28N8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pca2_1]
_cell_length_a [8.1753]
_cell_length_b [5.7879]
_cell_length_c [7.4613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H7N2F]
_chemical_formula_sum '[H28 N8 F4]'
_cell_volume [353.0566]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0576 0.0923 0.1455 1
H H1 4 0.0641 0.4116 0.3883 1
H H2 4 0.1310 0.5665 0.5606 1
H H3 4 0.1329 0.9545 0.9569 1
H H4 4 0.2209 0.2073 0.0298 1
H H5 4 0.2334 0.5691 0.3714 1
H H6 4 0.2458 0.9574 0.1503 1
N N7 4 0.1628 0.0514 0.0712 1
N N8 4 0.1671 0.4638 0.4553 1
F F9 4 0.1065 0.8135 0.7609 1
] | 4.865 | 0.0 | 0.6663 | 0.0 |
MP | Tb2Cu(BO2)8 | data_[Tb4Cu2B16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2888]
_cell_length_b [8.4669]
_cell_length_c [6.2977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tb2Cu(BO2)8]
_chemical_formula_sum '[Tb4 Cu2 B16 O32]'
_cell_volume [548.6050]
_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
[
Tb Tb0 4 0.1821 0.0110 0.4927 1
Cu Cu1 2 0.5000 0.0000 0.5000 1
B B2 4 0.0007 0.6815 0.6104 1
B B3 4 0.1938 0.0056 0.9919 1
B B4 4 0.3709 0.6933 0.3785 1
B B5 4 0.3847 0.1888 0.1137 1
O O6 4 0.0117 0.6646 0.0569 1
O O7 4 0.1065 0.5801 0.6384 1
O O8 4 0.1234 0.1178 0.8486 1
O O9 4 0.2627 0.5960 0.3413 1
O O10 4 0.2787 0.0886 0.1447 1
O O11 4 0.3554 0.6547 0.9371 1
O O12 4 0.3652 0.1593 0.5561 1
O O13 4 0.4926 0.6246 0.3496 1
] | 1.049 | 0.018 | 0.3236 | 0.0243 |
MP | CsSb2PO8 | data_[Cs8Sb16P8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5150]
_cell_length_b [7.2946]
_cell_length_c [13.9371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsSb2PO8]
_chemical_formula_sum '[Cs8 Sb16 P8 O64]'
_cell_volume [1623.2960]
_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
[
Cs Cs0 4 0.1103 0.0000 0.9278 1
Cs Cs1 4 0.1360 0.0000 0.4142 1
Sb Sb2 8 0.2058 0.2509 0.7307 1
Sb Sb3 4 0.0488 0.5000 0.7631 1
Sb Sb4 4 0.1265 0.5000 0.2699 1
P P5 4 0.1075 0.5000 0.4960 1
P P6 4 0.1590 0.5000 0.0625 1
O O7 8 0.0349 0.3207 0.2400 1
O O8 8 0.1182 0.2923 0.7702 1
O O9 8 0.1271 0.3233 0.5674 1
O O10 8 0.2061 0.2959 0.3078 1
O O11 8 0.2153 0.3243 0.1038 1
O O12 4 0.0133 0.5000 0.4079 1
O O13 4 0.0962 0.5000 0.1057 1
O O14 4 0.1111 0.5000 0.9363 1
O O15 4 0.1604 0.0000 0.6896 1
O O16 4 0.1623 0.5000 0.4399 1
O O17 4 0.2476 0.0000 0.2253 1
] | 1.981 | 0.0 | 0.453 | 0.0 |
MP | Fe2C9(O4F)2 | data_[Fe4C18O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3139]
_cell_length_b [11.8475]
_cell_length_c [8.5038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2004]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Fe2C9(O4F)2]
_chemical_formula_sum '[Fe4 C18 O16 F4]'
_cell_volume [607.6669]
_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 0.2478 0.2500 0.0089 1
Fe Fe1 2 0.3665 0.2500 0.3177 1
C C2 4 0.0799 0.1396 0.8887 1
C C3 4 0.2931 0.1385 0.4359 1
C C4 4 0.4144 0.1296 0.1641 1
C C5 2 0.0574 0.2500 0.1613 1
C C6 2 0.3386 0.7500 0.5713 1
C C7 2 0.4545 0.2500 0.8981 1
O O8 4 0.0361 0.5733 0.1931 1
O O9 4 0.2448 0.0702 0.5162 1
O O10 4 0.4903 0.0389 0.1654 1
O O11 2 0.1537 0.7500 0.4945 1
O O12 2 0.4257 0.7500 0.1818 1
F F13 4 0.0787 0.6588 0.8401 1
] | 2.369 | 0.708 | 0.4932 | 0.3694 |
MP | KNd2NbO6 | data_[K4Nd8Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6868]
_cell_length_b [5.7620]
_cell_length_c [8.8419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8628]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KNd2NbO6]
_chemical_formula_sum '[K4 Nd8 Nb4 O24]'
_cell_volume [621.7471]
_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 0.1157 0.0000 0.4787 1
Nd Nd1 4 0.0880 0.5000 0.2024 1
Nd Nd2 4 0.1293 0.0000 0.9297 1
Nb Nb3 4 0.1588 0.5000 0.7025 1
O O4 8 0.0477 0.2663 0.7089 1
O O5 8 0.2350 0.2345 0.1668 1
O O6 4 0.0000 0.2506 0.0000 1
O O7 4 0.1744 0.5000 0.4989 1
] | 3.616 | 0.0 | 0.5931 | 0.0 |
MP | VPPb3O8 | data_[V3P3Pb9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.6615]
_cell_length_b [5.6615]
_cell_length_c [20.7029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [VPPb3O8]
_chemical_formula_sum '[V3 P3 Pb9 O24]'
_cell_volume [574.6791]
_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
[
V V0 3 0.0000 0.0000 0.4032 1
P P1 3 0.0000 0.0000 0.5982 1
Pb Pb2 3 0.0000 0.0000 0.2070 1
Pb Pb3 3 0.0000 0.0000 0.7862 1
Pb Pb4 3 0.0000 0.0000 0.9959 1
O O5 9 0.0003 0.5001 0.7655 1
O O6 9 0.0322 0.5161 0.2398 1
O O7 3 0.0000 0.0000 0.3197 1
O O8 3 0.0000 0.0000 0.6737 1
] | 3.021 | 0.043 | 0.5499 | 0.0483 |
MP | ZrH27C8N2Cl5O2 | data_[Zr4H108C32N8Cl20O8]
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
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3168]
_cell_length_b [14.7138]
_cell_length_c [19.7496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ZrH27C8N2Cl5O2]
_chemical_formula_sum '[Zr4 H108 C32 N8 Cl20 O8]'
_cell_volume [2126.2121]
_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 0.2244 0.4742 0.6482 1
H H1 4 0.0019 0.7915 0.4534 1
H H2 4 0.0104 0.6099 0.7878 1
H H3 4 0.0169 0.1522 0.5016 1
H H4 4 0.0210 0.7917 0.3327 1
H H5 4 0.0528 0.6861 0.2886 1
H H6 4 0.0574 0.4698 0.0310 1
H H7 4 0.0576 0.5653 0.9046 1
H H8 4 0.0668 0.0709 0.1387 1
H H9 4 0.0781 0.0925 0.0496 1
H H10 4 0.0867 0.9036 0.7049 1
H H11 4 0.1091 0.2408 0.5544 1
H H12 4 0.1172 0.7041 0.5008 1
H H13 4 0.1272 0.8180 0.7675 1
H H14 4 0.1392 0.1986 0.6812 1
H H15 4 0.1603 0.7584 0.8776 1
H H16 4 0.1887 0.9448 0.3616 1
H H17 4 0.1928 0.0814 0.6658 1
H H18 4 0.1930 0.1673 0.1077 1
H H19 4 0.1977 0.0566 0.3967 1
H H20 4 0.2086 0.6349 0.3982 1
H H21 4 0.2221 0.1323 0.5497 1
H H22 4 0.2242 0.3400 0.3445 1
H H23 4 0.2269 0.3192 0.4340 1
H H24 4 0.2330 0.9602 0.4503 1
H H25 4 0.2456 0.7806 0.4476 1
H H26 4 0.2478 0.9236 0.7724 1
H H27 4 0.2484 0.7477 0.3194 1
C C28 4 0.0731 0.1239 0.0998 1
C C29 4 0.0818 0.1309 0.6714 1
C C30 4 0.0896 0.1671 0.5489 1
C C31 4 0.1052 0.7300 0.3291 1
C C32 4 0.1163 0.8919 0.7589 1
C C33 4 0.1165 0.7436 0.4536 1
C C34 4 0.1577 0.9859 0.4064 1
C C35 4 0.1958 0.6870 0.8868 1
N N36 4 0.0233 0.6338 0.8933 1
N N37 4 0.0960 0.6801 0.3951 1
Cl Cl38 4 0.0514 0.4323 0.9277 1
Cl Cl39 4 0.0889 0.4676 0.2461 1
Cl Cl40 4 0.0936 0.4334 0.5343 1
Cl Cl41 4 0.1000 0.6735 0.1483 1
Cl Cl42 4 0.1006 0.6339 0.6329 1
O O43 4 0.0252 0.4286 0.7018 1
O O44 4 0.0361 0.4806 0.0802 1
] | 3.933 | 0.089 | 0.6136 | 0.0849 |
MP | Ba3Nb2NiO9 | data_[Ba3Nb2Ni1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
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 [5.8447]
_cell_length_b [5.8447]
_cell_length_c [7.1799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Nb2NiO9]
_chemical_formula_sum '[Ba3 Nb2 Ni1 O9]'
_cell_volume [212.4096]
_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 0.3333 0.6667 0.3349 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Nb Nb2 2 0.3333 0.6667 0.8213 1
Ni Ni3 1 0.0000 0.0000 0.5000 1
O O4 6 0.1709 0.3419 0.6737 1
O O5 3 0.0000 0.5000 0.0000 1
] | 2.681 | 0.0 | 0.5218 | 0.0 |
MP | CdI2 | data_[Cd7I14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3467]
_cell_length_b [4.3467]
_cell_length_c [51.3934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd7 I14]'
_cell_volume [840.9358]
_cell_formula_units_Z [7]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.1786 1
Cd Cd1 1 0.0000 0.0000 0.6071 1
Cd Cd2 1 0.0000 0.0000 0.7500 1
Cd Cd3 1 0.3333 0.6667 0.0357 1
Cd Cd4 1 0.3333 0.6667 0.3214 1
Cd Cd5 1 0.3333 0.6667 0.4643 1
Cd Cd6 1 0.3333 0.6667 0.8929 1
I I7 1 0.0000 0.0000 0.0021 1
I I8 1 0.0000 0.0000 0.2878 1
I I9 1 0.0000 0.0000 0.4307 1
I I10 1 0.0000 0.0000 0.8593 1
I I11 1 0.3333 0.6667 0.1450 1
I I12 1 0.3333 0.6667 0.5736 1
I I13 1 0.3333 0.6667 0.7164 1
I I14 1 0.6667 0.3333 0.0693 1
I I15 1 0.6667 0.3333 0.2122 1
I I16 1 0.6667 0.3333 0.3550 1
I I17 1 0.6667 0.3333 0.4979 1
I I18 1 0.6667 0.3333 0.6407 1
I I19 1 0.6667 0.3333 0.7836 1
I I20 1 0.6667 0.3333 0.9264 1
] | 2.355 | 0.0 | 0.4919 | 0.0 |
MP | SiO2 | data_[Si24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.5358]
_cell_length_b [10.5358]
_cell_length_c [10.5358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si24 O48]'
_cell_volume [1169.5216]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 24 0.0491 0.6466 0.7203 1
O O1 24 0.0470 0.7482 0.3347 1
O O2 24 0.0710 0.7175 0.5848 1
] | 5.684 | 0.04 | 0.7054 | 0.0456 |
MP | CsRb2YBr6 | data_[Cs4Rb8Y4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.4032]
_cell_length_b [12.4032]
_cell_length_c [12.4032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsRb2YBr6]
_chemical_formula_sum '[Cs4 Rb8 Y4 Br24]'
_cell_volume [1908.1199]
_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 0.0000 0.5000 1
Rb Rb1 8 0.2500 0.2500 0.2500 1
Y Y2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2255 1
] | 3.763 | 0.07 | 0.6028 | 0.0706 |
MP | CuN3 | data_[Cu8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [9.2132]
_cell_length_b [9.2132]
_cell_length_c [5.7737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CuN3]
_chemical_formula_sum '[Cu8 N24]'
_cell_volume [490.0888]
_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
[
Cu Cu0 8 0.0000 0.2500 0.1250 1
N N1 16 0.0068 0.2022 0.8149 1
N N2 8 0.0000 0.2500 0.6250 1
] | 1.385 | 0.297 | 0.3774 | 0.2073 |
MP | Sr(GaSe2)2 | data_[Sr4Ga8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [6.3394]
_cell_length_b [11.0586]
_cell_length_c [11.1924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Sr(GaSe2)2]
_chemical_formula_sum '[Sr4 Ga8 Se16]'
_cell_volume [784.6398]
_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 0.0000 0.5000 0.2500 1
Ga Ga1 8 0.0010 0.2390 0.0000 1
Se Se2 8 0.2322 0.4183 0.5000 1
Se Se3 8 0.2500 0.2500 0.1673 1
] | 1.801 | 0.0 | 0.4323 | 0.0 |
MP | Zr4FeBiPb4O15 | data_[Zr16Fe4Bi4Pb16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.2073]
_cell_length_b [29.3194]
_cell_length_c [5.9428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Zr4FeBiPb4O15]
_chemical_formula_sum '[Zr16 Fe4 Bi4 Pb16 O60]'
_cell_volume [1464.0484]
_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 0.0738 0.0511 0.6714 1
Zr Zr1 4 0.0743 0.4492 0.6708 1
Zr Zr2 4 0.0755 0.1509 0.1661 1
Zr Zr3 4 0.0758 0.3498 0.1654 1
Fe Fe4 4 0.0756 0.2496 0.6841 1
Bi Bi5 4 0.3609 0.2492 0.5408 1
Pb Pb6 4 0.3443 0.9504 0.9843 1
Pb Pb7 4 0.3445 0.3445 0.9828 1
Pb Pb8 4 0.3456 0.4502 0.4862 1
Pb Pb9 4 0.3495 0.1546 0.9808 1
O O10 4 0.0210 0.1992 0.3674 1
O O11 4 0.0261 0.2054 0.8711 1
O O12 4 0.0286 0.4023 0.8787 1
O O13 4 0.0297 0.3954 0.3776 1
O O14 4 0.0304 0.0030 0.8768 1
O O15 4 0.0753 0.2899 0.3657 1
O O16 4 0.0805 0.6939 0.3655 1
O O17 4 0.0815 0.4926 0.3762 1
O O18 4 0.0823 0.1082 0.8813 1
O O19 4 0.0830 0.9058 0.8788 1
O O20 4 0.3092 0.2392 0.8537 1
O O21 4 0.3161 0.4398 0.8769 1
O O22 4 0.3162 0.9606 0.3771 1
O O23 4 0.3164 0.1651 0.3869 1
O O24 4 0.3164 0.3582 0.3814 1
] | 2.306 | 0.034 | 0.4871 | 0.0402 |
MP | CeSe2 | data_[Ce1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.0792]
_cell_length_b [4.0792]
_cell_length_c [12.9140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce1 Se2]'
_cell_volume [186.0972]
_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
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Se Se1 2 0.3333 0.6667 0.1302 1
] | 0.497 | 0.286 | 0.2042 | 0.2019 |
MP | CsTi2(OF)3 | data_[Cs8Ti16O24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [F222]
_cell_length_a [10.1464]
_cell_length_b [10.3142]
_cell_length_c [10.7594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [22]
_chemical_formula_structural [CsTi2(OF)3]
_chemical_formula_sum '[Cs8 Ti16 O24 F24]'
_cell_volume [1125.9893]
_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
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
Cs Cs1 4 0.2500 0.2500 0.2500 1
Ti Ti2 16 0.1336 0.1207 0.8680 1
O O3 8 0.0000 0.0000 0.1704 1
O O4 8 0.2500 0.0610 0.7500 1
O O5 8 0.2500 0.2500 0.5729 1
F F6 8 0.0000 0.1939 0.0000 1
F F7 8 0.0515 0.2500 0.7500 1
F F8 8 0.2000 0.0000 0.0000 1
] | 2.83 | 0.039 | 0.5344 | 0.0447 |
MP | Al6B5(O5F)3 | data_[Al12B10O30F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.6492]
_cell_length_b [8.6492]
_cell_length_c [8.2659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Al6B5(O5F)3]
_chemical_formula_sum '[Al12 B10 O30 F6]'
_cell_volume [535.5130]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 12 0.0145 0.3516 0.0748 1
B B1 6 0.0024 0.2328 0.7500 1
B B2 4 0.3333 0.6667 0.9477 1
O O3 12 0.0880 0.8041 0.1021 1
O O4 12 0.1506 0.5619 0.5526 1
O O5 6 0.1171 0.8146 0.7500 1
F F6 6 0.1107 0.4983 0.2500 1
] | 6.115 | 0.0 | 0.7239 | 0.0 |
MP | Mn2AlMo | data_[Mn4Al2Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.4467]
_cell_length_b [10.7346]
_cell_length_c [14.8405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mn2AlMo]
_chemical_formula_sum '[Mn4 Al2 Mo2]'
_cell_volume [1664.2278]
_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
[
Mn Mn0 4 0.0000 0.2309 0.0000 1
Al Al1 2 0.0000 0.0000 0.0000 1
Mo Mo2 2 0.0000 0.5000 0.0000 1
] | 0.448 | 3.414 | 0.1906 | 0.8354 |
MP | UP2O7 | data_[U4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8380]
_cell_length_b [8.8479]
_cell_length_c [8.8633]
_cell_angle_alpha [89.8205]
_cell_angle_beta [89.8358]
_cell_angle_gamma [89.7253]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [UP2O7]
_chemical_formula_sum '[U4 P8 O28]'
_cell_volume [693.0724]
_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
[
U U0 1 0.4922 0.4961 0.9951 1
U U1 1 0.4924 0.9908 0.4971 1
U U2 1 0.9959 0.9834 0.9997 1
U U3 1 0.9961 0.4846 0.4892 1
P P4 1 0.0941 0.3809 0.8912 1
P P5 1 0.0950 0.8821 0.6014 1
P P6 1 0.3893 0.8904 0.1040 1
P P7 1 0.3937 0.3886 0.3929 1
P P8 1 0.5927 0.0943 0.8978 1
P P9 1 0.5960 0.5911 0.5964 1
P P10 1 0.8905 0.0828 0.3977 1
P P11 1 0.8909 0.5866 0.0915 1
O O12 1 0.0515 0.4110 0.7266 1
O O13 1 0.0687 0.9115 0.7697 1
O O14 1 0.0777 0.7156 0.5605 1
O O15 1 0.0862 0.2131 0.9322 1
O O16 1 0.2211 0.9270 0.0981 1
O O17 1 0.2264 0.4327 0.4007 1
O O18 1 0.2450 0.9478 0.5468 1
O O19 1 0.2458 0.4522 0.9332 1
O O20 1 0.4185 0.2232 0.4375 1
O O21 1 0.4240 0.7323 0.0436 1
O O22 1 0.4550 0.9134 0.2609 1
O O23 1 0.4645 0.4270 0.2411 1
O O24 1 0.4648 0.0113 0.9941 1
O O25 1 0.4714 0.4842 0.5234 1
O O26 1 0.5609 0.0528 0.7335 1
O O27 1 0.5635 0.7522 0.5412 1
O O28 1 0.5656 0.2631 0.9284 1
O O29 1 0.5691 0.5743 0.7653 1
O O30 1 0.7198 0.0655 0.4164 1
O O31 1 0.7206 0.5675 0.0738 1
O O32 1 0.7487 0.0414 0.9497 1
O O33 1 0.7529 0.5360 0.5473 1
O O34 1 0.9427 0.5592 0.2537 1
O O35 1 0.9437 0.0336 0.2410 1
O O36 1 0.9444 0.2412 0.4368 1
O O37 1 0.9450 0.7382 0.0300 1
O O38 1 0.9575 0.9676 0.5200 1
O O39 1 0.9616 0.4545 0.9909 1
] | 0.093 | 0.0 | 0.0609 | 0.0 |
MP | Si4Pb2O11 | data_[Si16Pb8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.6901]
_cell_length_b [9.7988]
_cell_length_c [13.2116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Si4Pb2O11]
_chemical_formula_sum '[Si16 Pb8 O44]'
_cell_volume [1124.9889]
_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 0.1358 0.6784 0.3039 1
Si Si1 4 0.1365 0.1773 0.1984 1
Si Si2 4 0.1851 0.9351 0.7304 1
Si Si3 4 0.1866 0.4351 0.7726 1
Pb Pb4 4 0.0366 0.4451 0.0306 1
Pb Pb5 4 0.0392 0.9475 0.4743 1
O O6 4 0.0079 0.8924 0.7610 1
O O7 4 0.0091 0.3923 0.7431 1
O O8 4 0.0847 0.7197 0.4178 1
O O9 4 0.0863 0.2172 0.0842 1
O O10 4 0.0945 0.8507 0.0147 1
O O11 4 0.1952 0.3120 0.2609 1
O O12 4 0.1955 0.8113 0.2407 1
O O13 4 0.2053 0.9715 0.6110 1
O O14 4 0.2088 0.4725 0.8919 1
O O15 4 0.2229 0.5644 0.6969 1
O O16 4 0.2244 0.0637 0.8065 1
] | 0.427 | 0.137 | 0.1846 | 0.1179 |
MP | Sb3P6WO24 | data_[Sb9P18W3O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8396]
_cell_length_b [8.8396]
_cell_length_c [22.8628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sb3P6WO24]
_chemical_formula_sum '[Sb9 P18 W3 O72]'
_cell_volume [1547.1230]
_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
[
Sb Sb0 3 0.0000 0.0000 0.1404 1
Sb Sb1 3 0.0000 0.0000 0.3581 1
Sb Sb2 3 0.0000 0.0000 0.6447 1
P P3 9 0.0035 0.7058 0.2513 1
P P4 9 0.0624 0.3734 0.4157 1
W W5 3 0.0000 0.0000 0.8552 1
O O6 9 0.0193 0.8283 0.5945 1
O O7 9 0.0265 0.8349 0.9014 1
O O8 9 0.0567 0.8255 0.1991 1
O O9 9 0.0738 0.2050 0.4168 1
O O10 9 0.1329 0.4529 0.7513 1
O O11 9 0.1461 0.7131 0.9738 1
O O12 9 0.1525 0.4771 0.3593 1
O O13 9 0.1715 0.4792 0.4707 1
] | 0.191 | 0.033 | 0.1046 | 0.0392 |
MP | TlSbS2 | data_[Tl2Sb2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3509]
_cell_length_b [6.4771]
_cell_length_c [7.0299]
_cell_angle_alpha [65.9975]
_cell_angle_beta [69.2499]
_cell_angle_gamma [88.8057]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlSbS2]
_chemical_formula_sum '[Tl2 Sb2 S4]'
_cell_volume [244.4526]
_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 0.1294 0.3860 0.2563 1
Sb Sb1 2 0.4093 0.0858 0.7511 1
S S2 2 0.2177 0.9081 0.2097 1
S S3 2 0.3711 0.7211 0.7300 1
] | 1.267 | 0.01 | 0.3596 | 0.0152 |
MP | SrGaBO4 | data_[Sr8Ga8B8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [8.9989]
_cell_length_b [15.5809]
_cell_length_c [5.8787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [SrGaBO4]
_chemical_formula_sum '[Sr8 Ga8 B8 O32]'
_cell_volume [824.2669]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1157 0.1500 0.1079 1
Ga Ga1 8 0.2393 0.5505 0.1325 1
B B2 8 0.0191 0.6432 0.8717 1
O O3 8 0.0715 0.6181 0.0857 1
O O4 8 0.0949 0.6224 0.6721 1
O O5 8 0.1106 0.1893 0.6430 1
O O6 8 0.2253 0.0198 0.8845 1
] | 4.048 | 0.003 | 0.6207 | 0.0058 |
MP | RbPr(SeO4)2 | data_[Rb4Pr4Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
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 [9.1103]
_cell_length_b [7.5912]
_cell_length_c [11.2944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbPr(SeO4)2]
_chemical_formula_sum '[Rb4 Pr4 Se8 O32]'
_cell_volume [780.7969]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.4333 0.1502 0.6616 1
Pr Pr1 4 0.0552 0.6650 0.3479 1
Se Se2 4 0.1859 0.1648 0.3932 1
Se Se3 4 0.2745 0.6606 0.5884 1
O O4 4 0.0901 0.0034 0.3195 1
O O5 4 0.1112 0.5572 0.5590 1
O O6 4 0.1278 0.1802 0.5311 1
O O7 4 0.1363 0.1613 0.8048 1
O O8 4 0.2496 0.6862 0.1934 1
O O9 4 0.2941 0.7462 0.9549 1
O O10 4 0.3648 0.1395 0.3940 1
O O11 4 0.4062 0.5235 0.6275 1
] | 3.467 | 0.0 | 0.5829 | 0.0 |
MP | Ni(XeF8)2 | data_[Ni8Xe16F128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.2366]
_cell_length_b [19.0526]
_cell_length_c [11.4491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ni(XeF8)2]
_chemical_formula_sum '[Ni8 Xe16 F128]'
_cell_volume [2451.0942]
_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
[
Ni Ni0 8 0.0243 0.6228 0.0378 1
Xe Xe1 8 0.0182 0.2115 0.0030 1
Xe Xe2 8 0.1919 0.0077 0.6906 1
F F3 8 0.0085 0.5737 0.1715 1
F F4 8 0.0416 0.1110 0.0397 1
F F5 8 0.0446 0.6745 0.9070 1
F F6 8 0.0546 0.0542 0.5405 1
F F7 8 0.0632 0.6687 0.6351 1
F F8 8 0.0928 0.0123 0.8347 1
F F9 8 0.0973 0.6944 0.1115 1
F F10 8 0.1102 0.1733 0.4420 1
F F11 8 0.1134 0.2209 0.1490 1
F F12 8 0.1281 0.6930 0.4034 1
F F13 8 0.1622 0.5759 0.0194 1
F F14 8 0.1711 0.1947 0.9188 1
F F15 8 0.1713 0.5155 0.5806 1
F F16 8 0.1810 0.5288 0.8042 1
F F17 8 0.1891 0.1123 0.6955 1
F F18 8 0.2445 0.5875 0.2385 1
] | 0.587 | 0.0 | 0.2275 | 0.0 |
MP | Li3BiO3 | data_[Li24Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.9476]
_cell_length_b [8.9476]
_cell_length_c [8.9476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Li3BiO3]
_chemical_formula_sum '[Li24 Bi8 O24]'
_cell_volume [716.3480]
_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 24 0.0855 0.3780 0.6220 1
Bi Bi1 8 0.1407 0.1407 0.8593 1
O O2 24 0.1272 0.3719 0.3719 1
] | 2.803 | 0.06 | 0.5322 | 0.0626 |
MP | Mn5Cu(PO4)4 | data_[Mn10Cu2P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.1717]
_cell_length_b [11.7403]
_cell_length_c [8.9721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Mn5Cu(PO4)4]
_chemical_formula_sum '[Mn10 Cu2 P8 O32]'
_cell_volume [642.5563]
_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
[
Mn Mn0 2 0.0901 0.6124 0.4466 1
Mn Mn1 2 0.1268 0.3063 0.1292 1
Mn Mn2 2 0.3733 0.6949 0.8693 1
Mn Mn3 2 0.4132 0.3850 0.5576 1
Mn Mn4 2 0.4197 0.0709 0.7716 1
Cu Cu5 2 0.0774 0.9491 0.2003 1
P P6 2 0.0544 0.5857 0.1083 1
P P7 2 0.1401 0.8584 0.5909 1
P P8 2 0.3581 0.1382 0.4071 1
P P9 2 0.4418 0.4203 0.8926 1
O O10 2 0.0042 0.4656 0.0330 1
O O11 2 0.0752 0.4302 0.4312 1
O O12 2 0.0789 0.6742 0.9839 1
O O13 2 0.1231 0.1242 0.7988 1
O O14 2 0.1235 0.7807 0.7307 1
O O15 2 0.1458 0.0646 0.3726 1
O O16 2 0.1639 0.7855 0.4518 1
O O17 2 0.2284 0.4255 0.7741 1
O O18 2 0.2601 0.5786 0.2293 1
O O19 2 0.3392 0.2066 0.5533 1
O O20 2 0.3515 0.9324 0.6252 1
O O21 2 0.3744 0.2206 0.2725 1
O O22 2 0.3753 0.8896 0.2048 1
O O23 2 0.4228 0.3256 0.0113 1
O O24 2 0.4266 0.5672 0.5711 1
O O25 2 0.4919 0.5371 0.9725 1
] | 0.14 | 0.019 | 0.0831 | 0.0254 |
MP | Rb2Te2Pd | data_[Rb4Te4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1262]
_cell_length_b [8.1788]
_cell_length_c [10.8492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Rb2Te2Pd]
_chemical_formula_sum '[Rb4 Te4 Pd2]'
_cell_volume [366.1356]
_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 0.1970 1
Te Te1 4 0.0000 0.2884 0.5000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
] | 0.571 | 0.0 | 0.2235 | 0.0 |
MP | Li4V3(OF2)4 | data_[Li4V3O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6810]
_cell_length_b [5.7652]
_cell_length_c [6.5481]
_cell_angle_alpha [98.0395]
_cell_angle_beta [100.1526]
_cell_angle_gamma [95.5148]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3(OF2)4]
_chemical_formula_sum '[Li4 V3 O4 F8]'
_cell_volume [207.4228]
_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 0.1575 0.3669 0.6109 1
Li Li1 1 0.4021 0.8606 0.6683 1
Li Li2 1 0.6890 0.3992 0.8393 1
Li Li3 1 0.8799 0.6803 0.4639 1
V V4 1 0.0049 0.0150 0.9917 1
V V5 1 0.3136 0.5916 0.1311 1
V V6 1 0.6005 0.1339 0.3309 1
O O7 1 0.1136 0.3016 0.9896 1
O O8 1 0.3340 0.9312 0.1377 1
O O9 1 0.5435 0.4247 0.2084 1
O O10 1 0.8662 0.0817 0.2460 1
F F11 1 0.0757 0.8938 0.7162 1
F F12 1 0.1799 0.5970 0.3900 1
F F13 1 0.3869 0.1891 0.5323 1
F F14 1 0.4047 0.5820 0.8412 1
F F15 1 0.6131 0.8412 0.4598 1
F F16 1 0.6824 0.0495 0.8535 1
F F17 1 0.8197 0.3828 0.5784 1
F F18 1 0.9327 0.6778 0.0109 1
] | 1.423 | 0.052 | 0.3829 | 0.056 |
MP | Bi17(WO11)3 | data_[Bi17W3O33]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.1916]
_cell_length_b [10.4134]
_cell_length_c [10.4182]
_cell_angle_alpha [108.4822]
_cell_angle_beta [104.0708]
_cell_angle_gamma [113.1833]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi17(WO11)3]
_chemical_formula_sum '[Bi17 W3 O33]'
_cell_volume [873.9370]
_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
[
Bi Bi0 1 0.0316 0.3264 0.9038 1
Bi Bi1 1 0.1152 0.6860 0.7905 1
Bi Bi2 1 0.1242 0.0243 0.7204 1
Bi Bi3 1 0.1783 0.3996 0.6078 1
Bi Bi4 1 0.3126 0.1043 0.4135 1
Bi Bi5 1 0.3732 0.4816 0.3005 1
Bi Bi6 1 0.4219 0.8056 0.1889 1
Bi Bi7 1 0.4642 0.1585 0.1038 1
Bi Bi8 1 0.5600 0.8536 0.9051 1
Bi Bi9 1 0.6195 0.2203 0.8266 1
Bi Bi10 1 0.6518 0.5472 0.7021 1
Bi Bi11 1 0.7078 0.9064 0.6019 1
Bi Bi12 1 0.7262 0.2448 0.4919 1
Bi Bi13 1 0.7907 0.5875 0.4090 1
Bi Bi14 1 0.8451 0.9491 0.3158 1
Bi Bi15 1 0.9050 0.2837 0.2092 1
Bi Bi16 1 0.9391 0.6308 0.0751 1
W W17 1 0.0313 0.9838 0.0147 1
W W18 1 0.2254 0.7347 0.4836 1
W W19 1 0.5303 0.5072 0.0047 1
O O20 1 0.0489 0.6691 0.3061 1
O O21 1 0.0819 0.5678 0.9509 1
O O22 1 0.0859 0.7604 0.5925 1
O O23 1 0.1060 0.9257 0.1621 1
O O24 1 0.1110 0.2590 0.7306 1
O O25 1 0.1331 0.5084 0.4219 1
O O26 1 0.1783 0.9598 0.9160 1
O O27 1 0.1910 0.1981 0.1368 1
O O28 1 0.3012 0.9618 0.5259 1
O O29 1 0.3628 0.8194 0.9615 1
O O30 1 0.3683 0.7860 0.6732 1
O O31 1 0.3713 0.7352 0.3968 1
O O32 1 0.4085 0.5551 0.1268 1
O O33 1 0.4421 0.5557 0.8634 1
O O34 1 0.4523 0.2818 0.9475 1
O O35 1 0.4652 0.0711 0.3026 1
O O36 1 0.5293 0.3974 0.2671 1
O O37 1 0.5544 0.2801 0.5925 1
O O38 1 0.6172 0.6483 0.5053 1
O O39 1 0.6260 0.1005 0.9910 1
O O40 1 0.6291 0.8800 0.1374 1
O O41 1 0.6657 0.9444 0.4031 1
O O42 1 0.6674 0.4714 0.8899 1
O O43 1 0.7262 0.6454 0.1769 1
O O44 1 0.7445 0.3224 0.2941 1
O O45 1 0.7999 0.2122 0.7250 1
O O46 1 0.8049 0.5114 0.5953 1
O O47 1 0.8488 0.3754 0.0275 1
O O48 1 0.8750 0.0107 0.0628 1
O O49 1 0.8873 0.7510 0.8833 1
O O50 1 0.8886 0.8932 0.5287 1
O O51 1 0.9397 0.2085 0.4062 1
O O52 1 0.9595 0.0230 0.8306 1
] | 1.299 | 0.048 | 0.3646 | 0.0526 |
MP | Li2Cr(SiO3)2 | data_[Li16Cr8Si16O48]
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 [Fdd2]
_cell_length_a [7.6832]
_cell_length_b [19.5101]
_cell_length_c [6.9988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Li2Cr(SiO3)2]
_chemical_formula_sum '[Li16 Cr8 Si16 O48]'
_cell_volume [1049.1225]
_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 16 0.0380 0.1684 0.2828 1
Cr Cr1 8 0.0000 0.0000 0.3200 1
Si Si2 16 0.0729 0.3330 0.2104 1
O O3 16 0.0013 0.2426 0.6585 1
O O4 16 0.0309 0.0855 0.1282 1
O O5 16 0.0989 0.1164 0.7584 1
] | 0.195 | 0.06 | 0.1062 | 0.0626 |
MP | Zr2H12(N2O7)5 | data_[Zr4H24N20O70]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [10.5459]
_cell_length_b [10.5459]
_cell_length_c [15.0052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Zr2H12(N2O7)5]
_chemical_formula_sum '[Zr4 H24 N20 O70]'
_cell_volume [1445.2360]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.3333 0.6667 0.0371 1
H H1 12 0.1100 0.5431 0.6760 1
H H2 12 0.1834 0.4400 0.6667 1
N N3 12 0.1726 0.4024 0.9535 1
N N4 6 0.0000 0.3105 0.2500 1
N N5 2 0.0000 0.0000 0.2500 1
O O6 12 0.1008 0.2846 0.9170 1
O O7 12 0.1048 0.3023 0.2156 1
O O8 12 0.1266 0.4426 0.0222 1
O O9 12 0.1686 0.5158 0.6361 1
O O10 12 0.1991 0.5014 0.4276 1
O O11 6 0.0000 0.4318 0.2500 1
O O12 4 0.0000 0.0000 0.1741 1
] | 1.447 | 0.0 | 0.3863 | 0.0 |
MP | PbF2 | data_[Pb4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9973]
_cell_length_b [5.9973]
_cell_length_c [5.9973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PbF2]
_chemical_formula_sum '[Pb4 F8]'
_cell_volume [215.7040]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
] | 4.394 | 0.0 | 0.6409 | 0.0 |
MP | Al2CdSe4 | data_[Al4Cd2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.8792]
_cell_length_b [5.8792]
_cell_length_c [10.8831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Al2CdSe4]
_chemical_formula_sum '[Al4 Cd2 Se8]'
_cell_volume [376.1804]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.5000 1
Al Al1 2 0.0000 0.5000 0.7500 1
Cd Cd2 2 0.0000 0.0000 0.0000 1
Se Se3 8 0.2299 0.7691 0.3631 1
] | 2.005 | 0.0 | 0.4557 | 0.0 |
MP | NaLiMnPCO7 | data_[Na2Li2Mn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3087]
_cell_length_b [6.3743]
_cell_length_c [8.9012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaLiMnPCO7]
_chemical_formula_sum '[Na2 Li2 Mn2 P2 C2 O14]'
_cell_volume [301.1222]
_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 0.2269 0.4705 0.2614 1
Li Li1 2 0.2321 0.9406 0.3134 1
Mn Mn2 2 0.2258 0.2687 0.8553 1
P P3 2 0.2962 0.7668 0.9359 1
C C4 2 0.2788 0.2346 0.5688 1
O O5 2 0.0701 0.2582 0.6480 1
O O6 2 0.1801 0.7689 0.0928 1
O O7 2 0.2116 0.9591 0.8406 1
O O8 2 0.2145 0.5743 0.8404 1
O O9 2 0.2640 0.2005 0.4293 1
O O10 2 0.4073 0.2709 0.0470 1
O O11 2 0.4851 0.2467 0.6488 1
] | 0.876 | 0.0 | 0.2914 | 0.0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.