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 | Ba2NbCrO6 | data_[Ba8Nb4Cr4O24]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.8330]
_cell_length_b [5.8330]
_cell_length_c [19.1907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba2NbCrO6]
_chemical_formula_sum '[Ba8 Nb4 Cr4 O24]'
_cell_volume [565.4650]
_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 0.3333 0.6667 0.3582 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Ba Ba2 2 0.3333 0.6667 0.7500 1
Nb Nb3 4 0.3333 0.6667 0.5640 1
Cr Cr4 4 0.0000 0.0000 0.1817 1
O O5 12 0.1697 0.3393 0.6207 1
O O6 6 0.0000 0.5000 0.0000 1
O O7 6 0.1503 0.3005 0.2500 1
] | 1.582 | 0.0 | 0.4047 | 0.0 |
MP | Mg45Si32(H29O69)2 | data_[Mg90Si64H116O276]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [82.4299]
_cell_length_b [9.3418]
_cell_length_c [7.3770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg45Si32(H29O69)2]
_chemical_formula_sum '[Mg90 Si64 H116 O276]'
_cell_volume [5679.0816]
_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 8 0.0336 0.1658 0.5397 1
Mg Mg1 8 0.0666 0.3349 0.5723 1
Mg Mg2 8 0.0999 0.1662 0.5851 1
Mg Mg3 8 0.1331 0.3346 0.5907 1
Mg Mg4 8 0.1663 0.1657 0.5844 1
Mg Mg5 8 0.1997 0.3339 0.5628 1
Mg Mg6 8 0.2333 0.1659 0.5309 1
Mg Mg7 4 0.0000 0.3348 0.5000 1
Mg Mg8 4 0.0331 0.5000 0.5400 1
Mg Mg9 4 0.0666 0.0000 0.5695 1
Mg Mg10 4 0.0997 0.5000 0.5873 1
Mg Mg11 4 0.1328 0.0000 0.5902 1
Mg Mg12 4 0.1662 0.5000 0.5877 1
Mg Mg13 4 0.1995 0.0000 0.5692 1
Mg Mg14 4 0.2329 0.5000 0.5240 1
Mg Mg15 2 0.0000 0.0000 0.5000 1
Si Si16 8 0.0150 0.1641 0.1323 1
Si Si17 8 0.0466 0.3353 0.1750 1
Si Si18 8 0.0785 0.1654 0.1972 1
Si Si19 8 0.1105 0.3347 0.2083 1
Si Si20 8 0.1426 0.1658 0.2097 1
Si Si21 8 0.1745 0.3350 0.2016 1
Si Si22 8 0.2062 0.1640 0.1813 1
Si Si23 8 0.2378 0.3337 0.1335 1
H H24 8 0.0211 0.3269 0.7865 1
H H25 8 0.0552 0.1697 0.8248 1
H H26 8 0.0887 0.3261 0.8450 1
H H27 8 0.1222 0.1739 0.8530 1
H H28 8 0.1558 0.3249 0.8515 1
H H29 8 0.1893 0.1752 0.8362 1
H H30 8 0.2236 0.3278 0.7981 1
H H31 4 0.0118 0.5000 0.2381 1
H H32 4 0.0210 0.0000 0.7861 1
H H33 4 0.0459 0.0000 0.2706 1
H H34 4 0.0534 0.5000 0.8257 1
H H35 4 0.0777 0.5000 0.2961 1
H H36 4 0.0881 0.0000 0.8442 1
H H37 4 0.1105 0.0000 0.3042 1
H H38 4 0.1213 0.5000 0.8529 1
H H39 4 0.1435 0.5000 0.3083 1
H H40 4 0.1548 0.0000 0.8499 1
H H41 4 0.1755 0.0000 0.2982 1
H H42 4 0.1895 0.5000 0.8345 1
H H43 4 0.2081 0.5000 0.2705 1
H H44 4 0.2232 0.0000 0.8074 1
H H45 4 0.2428 0.0000 0.2503 1
O O46 8 0.0116 0.1669 0.3474 1
O O47 8 0.0213 0.3310 0.6553 1
O O48 8 0.0303 0.2676 0.0748 1
O O49 8 0.0454 0.3331 0.3926 1
O O50 8 0.0550 0.1665 0.6932 1
O O51 8 0.0621 0.2398 0.1028 1
O O52 8 0.0780 0.1663 0.4153 1
O O53 8 0.0885 0.3326 0.7136 1
O O54 8 0.0940 0.2580 0.1197 1
O O55 8 0.1107 0.3347 0.4266 1
O O56 8 0.1221 0.1677 0.7214 1
O O57 8 0.1258 0.2415 0.1262 1
O O58 8 0.1435 0.1668 0.4279 1
O O59 8 0.1557 0.3320 0.7201 1
O O60 8 0.1576 0.2601 0.1230 1
O O61 8 0.1762 0.3352 0.4196 1
O O62 8 0.1891 0.2386 0.1109 1
O O63 8 0.1894 0.1682 0.7047 1
O O64 8 0.2090 0.1637 0.3983 1
O O65 8 0.2201 0.2600 0.0821 1
O O66 8 0.2233 0.3330 0.6668 1
O O67 8 0.2425 0.3266 0.3479 1
O O68 4 0.0000 0.2217 0.0000 1
O O69 4 0.0122 0.5000 0.3690 1
O O70 4 0.0195 0.0000 0.0637 1
O O71 4 0.0210 0.0000 0.6541 1
O O72 4 0.0452 0.0000 0.4013 1
O O73 4 0.0488 0.5000 0.0950 1
O O74 4 0.0545 0.5000 0.6945 1
O O75 4 0.0780 0.5000 0.4274 1
O O76 4 0.0798 0.0000 0.1153 1
O O77 4 0.0885 0.0000 0.7127 1
O O78 4 0.1108 0.0000 0.4355 1
O O79 4 0.1115 0.5000 0.1245 1
O O80 4 0.1219 0.5000 0.7217 1
O O81 4 0.1434 0.0000 0.1271 1
O O82 4 0.1437 0.5000 0.4396 1
O O83 4 0.1555 0.0000 0.7188 1
O O84 4 0.1753 0.5000 0.1175 1
O O85 4 0.1765 0.0000 0.4292 1
O O86 4 0.1895 0.5000 0.7031 1
O O87 4 0.2066 0.0000 0.0959 1
O O88 4 0.2096 0.5000 0.4010 1
O O89 4 0.2235 0.0000 0.6763 1
O O90 4 0.2369 0.5000 0.0615 1
O O91 4 0.2431 0.0000 0.3816 1
O O92 4 0.2500 0.2500 0.0000 1
] | 4.32 | 0.0 | 0.6367 | 0.0 |
MP | TmBO3 | data_[Tm6B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [6.5637]
_cell_length_b [6.5637]
_cell_length_c [8.6862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [TmBO3]
_chemical_formula_sum '[Tm6 B6 O18]'
_cell_volume [324.0872]
_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
[
Tm Tm0 4 0.3333 0.6667 0.5000 1
Tm Tm1 2 0.0000 0.0000 0.0000 1
B B2 6 0.0000 0.4001 0.2500 1
O O3 12 0.0000 0.3127 0.1028 1
O O4 6 0.0000 0.3947 0.7500 1
] | 2.365 | 0.318 | 0.4928 | 0.2175 |
MP | Ca5Si2HO9F | data_[Ca10Si4H2O18F2]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.1450]
_cell_length_b [8.8711]
_cell_length_c [7.4676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ca5Si2HO9F]
_chemical_formula_sum '[Ca10 Si4 H2 O18 F2]'
_cell_volume [446.9562]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0514 0.7522 0.3365 1
Ca Ca1 2 0.0765 0.3596 0.2893 1
Ca Ca2 2 0.1868 0.5633 0.8848 1
Ca Ca3 2 0.3873 0.0634 0.6579 1
Ca Ca4 2 0.3991 0.8947 0.2483 1
Si Si5 2 0.3657 0.2318 0.9655 1
Si Si6 2 0.4598 0.7597 0.6692 1
H H7 2 0.2312 0.0962 0.8820 1
O O8 2 0.0066 0.2388 0.9981 1
O O9 2 0.0515 0.0517 0.5285 1
O O10 2 0.0613 0.8994 0.0294 1
O O11 2 0.1338 0.0487 0.3679 1
O O12 2 0.2271 0.7848 0.6632 1
O O13 2 0.2603 0.3392 0.7641 1
O O14 2 0.3994 0.3744 0.1313 1
O O15 2 0.4287 0.6987 0.0873 1
O O16 2 0.4583 0.1160 0.1820 1
F F17 2 0.2928 0.5583 0.3837 1
] | 2.907 | 0.897 | 0.5408 | 0.4262 |
MP | Sm2ScNbO7 | data_[Sm8Sc4Nb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sc 1.3600 1.6000 0.8850
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4092]
_cell_length_b [7.5417]
_cell_length_c [10.5534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Sm2ScNbO7]
_chemical_formula_sum '[Sm8 Sc4 Nb4 O28]'
_cell_volume [589.7003]
_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
[
Sm Sm0 4 0.0000 0.0000 0.5000 1
Sm Sm1 4 0.2500 0.2500 0.7500 1
Sc Sc2 4 0.2500 0.2500 0.2500 1
Nb Nb3 4 0.0000 0.0000 0.0000 1
O O4 16 0.2000 0.0331 0.1253 1
O O5 4 0.0000 0.2500 0.3469 1
O O6 4 0.0000 0.2500 0.6278 1
O O7 4 0.0000 0.2500 0.9298 1
] | 2.51 | 0.033 | 0.5065 | 0.0392 |
MP | Al2Ni2O7 | data_[Al16Ni16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.1662]
_cell_length_b [9.1662]
_cell_length_c [9.1662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Al2Ni2O7]
_chemical_formula_sum '[Al16 Ni16 O56]'
_cell_volume [770.1325]
_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 16 0.1250 0.1250 0.1250 1
Ni Ni1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2800 1
O O3 8 0.0000 0.0000 0.0000 1
] | 1.007 | 0.279 | 0.3161 | 0.1983 |
MP | NbV3O8 | data_[Nb4V12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.9206]
_cell_length_b [10.5986]
_cell_length_c [9.3319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NbV3O8]
_chemical_formula_sum '[Nb4 V12 O32]'
_cell_volume [585.5829]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.3289 0.4987 1
V V1 8 0.2451 0.4169 0.2186 1
V V2 4 0.0000 0.1693 0.2078 1
O O3 8 0.2202 0.2678 0.3349 1
O O4 8 0.2443 0.4154 0.6006 1
O O5 4 0.0000 0.0082 0.8035 1
O O6 4 0.0000 0.1699 0.5988 1
O O7 4 0.0000 0.3471 0.1065 1
O O8 4 0.0000 0.4779 0.3370 1
] | 1.153 | 0.109 | 0.3414 | 0.0992 |
MP | KCdC3(NO)3 | data_[K4Cd4C12N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2236]
_cell_length_b [3.7732]
_cell_length_c [18.5549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KCdC3(NO)3]
_chemical_formula_sum '[K4 Cd4 C12 N12 O12]'
_cell_volume [715.7707]
_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 0.0722 0.2500 0.6647 1
Cd Cd1 4 0.1378 0.2500 0.0436 1
C C2 4 0.0840 0.2500 0.8765 1
C C3 4 0.1391 0.2500 0.4704 1
C C4 4 0.1475 0.2500 0.2119 1
N N5 4 0.0227 0.2500 0.9328 1
N N6 4 0.2144 0.2500 0.1584 1
N N7 4 0.2341 0.2500 0.5091 1
O O8 4 0.0436 0.2500 0.4323 1
O O9 4 0.0828 0.2500 0.2664 1
O O10 4 0.1432 0.2500 0.8209 1
] | 4.164 | 0.004 | 0.6276 | 0.0073 |
MP | Li3V(PO4)2 | data_[Li6V2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9324]
_cell_length_b [8.8657]
_cell_length_c [7.8622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4337]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3V(PO4)2]
_chemical_formula_sum '[Li6 V2 P4 O16]'
_cell_volume [283.5654]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.3238 0.6388 0.8099 1
Li Li1 2 0.0000 0.0000 0.5000 1
V V2 2 0.5000 0.0000 0.0000 1
P P3 4 0.1918 0.1815 0.2203 1
O O4 4 0.1466 0.6336 0.4780 1
O O5 4 0.1739 0.1442 0.7453 1
O O6 4 0.2551 0.0980 0.4084 1
O O7 4 0.4744 0.1436 0.1917 1
] | 2.126 | 0.03 | 0.4687 | 0.0364 |
MP | LiBiS2 | data_[Li4Bi4S8]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.5789]
_cell_length_b [5.5789]
_cell_length_c [11.2757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiBiS2]
_chemical_formula_sum '[Li4 Bi4 S8]'
_cell_volume [350.9497]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Bi Bi1 4 0.0000 0.0000 0.5000 1
S S2 8 0.0000 0.0000 0.2493 1
] | 1.131 | 0.014 | 0.3377 | 0.0199 |
MP | Ba2NaLi | data_[Ba4Na2Li2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [14.9759]
_cell_length_b [15.5936]
_cell_length_c [21.2581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2NaLi]
_chemical_formula_sum '[Ba4 Na2 Li2]'
_cell_volume [4964.3866]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2436 0.0000 1
Na Na1 2 0.0000 0.5000 0.0000 1
Li Li2 2 0.0000 0.0000 0.0000 1
] | 0.11 | 1.135 | 0.0692 | 0.4881 |
MP | Li2Cr2O7 | data_[Li8Cr8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4758]
_cell_length_b [7.0859]
_cell_length_c [12.6328]
_cell_angle_alpha [94.8140]
_cell_angle_beta [96.5886]
_cell_angle_gamma [90.9157]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cr2O7]
_chemical_formula_sum '[Li8 Cr8 O28]'
_cell_volume [573.6276]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0676 0.8608 0.8469 1
Li Li1 2 0.3006 0.2513 0.6504 1
Li Li2 2 0.3475 0.8505 0.1093 1
Li Li3 2 0.3554 0.3939 0.3929 1
Cr Cr4 2 0.1488 0.3187 0.9049 1
Cr Cr5 2 0.1727 0.6910 0.5900 1
Cr Cr6 2 0.2227 0.9221 0.3825 1
Cr Cr7 2 0.4346 0.2981 0.1211 1
O O8 2 0.0313 0.3805 0.3580 1
O O9 2 0.0355 0.8194 0.0609 1
O O10 2 0.0494 0.9613 0.2837 1
O O11 2 0.0498 0.4875 0.8389 1
O O12 2 0.0836 0.7892 0.4680 1
O O13 2 0.2769 0.1315 0.1516 1
O O14 2 0.2937 0.4287 0.0236 1
O O15 2 0.3010 0.8536 0.6693 1
O O16 2 0.3136 0.1938 0.8382 1
O O17 2 0.3200 0.1218 0.4438 1
O O18 2 0.3282 0.5100 0.5647 1
O O19 2 0.3637 0.8023 0.9282 1
O O20 2 0.4057 0.7925 0.3365 1
O O21 2 0.4987 0.5521 0.7765 1
] | 2.479 | 0.078 | 0.5036 | 0.0768 |
MP | Cr(Si2O5)2 | data_[Cr2Si8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [7.1606]
_cell_length_b [7.9791]
_cell_length_c [9.5601]
_cell_angle_alpha [105.0540]
_cell_angle_beta [101.6579]
_cell_angle_gamma [112.9039]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr(Si2O5)2]
_chemical_formula_sum '[Cr2 Si8 O20]'
_cell_volume [456.8016]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.2598 0.3220 0.4173 1
Si Si1 2 0.0756 0.6984 0.8684 1
Si Si2 2 0.2021 0.3736 0.7541 1
Si Si3 2 0.2270 0.9136 0.2134 1
Si Si4 2 0.3808 0.6218 0.2450 1
O O5 2 0.0034 0.7658 0.7302 1
O O6 2 0.0127 0.2051 0.7809 1
O O7 2 0.1451 0.3148 0.5671 1
O O8 2 0.1460 0.4591 0.1184 1
O O9 2 0.2111 0.8821 0.0345 1
O O10 2 0.2232 0.5901 0.8327 1
O O11 2 0.3334 0.1459 0.3189 1
O O12 2 0.3886 0.8360 0.2894 1
O O13 2 0.4202 0.5608 0.3996 1
O O14 2 0.4305 0.3761 0.8253 1
] | 1.824 | 0.097 | 0.435 | 0.0907 |
MP | KBH4 | data_[K4B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7396]
_cell_length_b [6.7396]
_cell_length_c [6.7396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KBH4]
_chemical_formula_sum '[K4 B4 H16]'
_cell_volume [306.1275]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
B B1 4 0.0000 0.0000 0.5000 1
H H2 16 0.1051 0.1051 0.6051 1
] | 6.216 | 0.003 | 0.728 | 0.0058 |
MP | Li4Fe3Cu(PO4)4 | data_[Li4Fe3Cu1P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
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 [Pm]
_cell_length_a [4.7571]
_cell_length_b [6.0977]
_cell_length_c [10.3361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4Fe3Cu(PO4)4]
_chemical_formula_sum '[Li4 Fe3 Cu1 P4 O16]'
_cell_volume [299.7692]
_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 0.0032 0.2501 0.0038 1
Li Li1 2 0.4993 0.2515 0.4979 1
Fe Fe2 1 0.0270 0.5000 0.7191 1
Fe Fe3 1 0.4808 0.5000 0.2199 1
Fe Fe4 1 0.5263 0.0000 0.7820 1
Cu Cu5 1 0.9514 0.0000 0.2860 1
P P6 1 0.0764 0.0000 0.5908 1
P P7 1 0.4166 0.0000 0.0990 1
P P8 1 0.5865 0.5000 0.9054 1
P P9 1 0.9213 0.5000 0.4063 1
O O10 2 0.2156 0.2021 0.6608 1
O O11 2 0.2860 0.2057 0.1644 1
O O12 2 0.7173 0.2974 0.8340 1
O O13 2 0.7835 0.2998 0.3330 1
O O14 1 0.1893 0.0000 0.4493 1
O O15 1 0.2427 0.5000 0.4062 1
O O16 1 0.2628 0.5000 0.9022 1
O O17 1 0.3020 0.0000 0.9566 1
O O18 1 0.7140 0.5000 0.0441 1
O O19 1 0.7441 0.0000 0.1071 1
O O20 1 0.7540 0.0000 0.5943 1
O O21 1 0.7946 0.5000 0.5437 1
] | 0.319 | 0.023 | 0.1511 | 0.0295 |
MP | Li4V3P8O29 | data_[Li16V12P32O116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.9303]
_cell_length_b [9.8059]
_cell_length_c [13.9772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li4V3P8O29]
_chemical_formula_sum '[Li16 V12 P32 O116]'
_cell_volume [2320.3806]
_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 0.1153 0.2082 0.4392 1
Li Li1 4 0.1591 0.0721 0.0608 1
Li Li2 4 0.3385 0.4359 0.9408 1
Li Li3 4 0.4517 0.2233 0.0613 1
V V4 4 0.0023 0.4347 0.7550 1
V V5 4 0.2164 0.2169 0.2512 1
V V6 4 0.2857 0.2798 0.7440 1
P P7 4 0.0418 0.2723 0.1551 1
P P8 4 0.1145 0.2024 0.6596 1
P P9 4 0.1598 0.0726 0.8439 1
P P10 4 0.1690 0.4999 0.3723 1
P P11 4 0.3331 0.0037 0.1267 1
P P12 4 0.3405 0.4276 0.1579 1
P P13 4 0.3858 0.2986 0.3417 1
P P14 4 0.4569 0.2272 0.8415 1
O O15 4 0.0018 0.2087 0.2529 1
O O16 4 0.0411 0.2966 0.6600 1
O O17 4 0.0460 0.4290 0.1794 1
O O18 4 0.0932 0.4249 0.8260 1
O O19 4 0.1042 0.1061 0.7510 1
O O20 4 0.1203 0.1210 0.5693 1
O O21 4 0.1238 0.1187 0.9343 1
O O22 4 0.1271 0.2121 0.1623 1
O O23 4 0.1636 0.3497 0.3337 1
O O24 4 0.1664 0.5000 0.9786 1
O O25 4 0.1682 0.0846 0.3397 1
O O26 4 0.1905 0.2887 0.6764 1
O O27 4 0.2395 0.1440 0.8205 1
O O28 4 0.2436 0.4260 0.8310 1
O O29 4 0.2565 0.0703 0.1669 1
O O30 4 0.2606 0.3614 0.1752 1
O O31 4 0.3092 0.2145 0.3237 1
O O32 4 0.3299 0.4145 0.6657 1
O O33 4 0.3327 0.0012 0.5205 1
O O34 4 0.3336 0.1478 0.6733 1
O O35 4 0.3728 0.2895 0.8401 1
O O36 4 0.3791 0.3821 0.0670 1
O O37 4 0.3821 0.3863 0.4272 1
O O38 4 0.3982 0.3919 0.2463 1
O O39 4 0.4081 0.0786 0.1687 1
O O40 4 0.4512 0.0702 0.8241 1
O O41 4 0.4572 0.1991 0.3344 1
O O42 4 0.4980 0.2637 0.5683 1
O O43 4 0.4997 0.2571 0.9334 1
] | 1.026 | 0.058 | 0.3196 | 0.061 |
MP | Eu2V2O5 | data_[Eu8V8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [15.6160]
_cell_length_b [5.7813]
_cell_length_c [5.5536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Eu2V2O5]
_chemical_formula_sum '[Eu8 V8 O20]'
_cell_volume [501.3807]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 8 0.1083 0.0211 0.9958 1
V V1 4 0.0000 0.0000 0.4890 1
V V2 4 0.2500 0.5661 0.0370 1
O O3 8 0.0114 0.7467 0.2424 1
O O4 8 0.1385 0.0619 0.4710 1
O O5 4 0.2500 0.6244 0.3915 1
] | 0.004 | 0.044 | 0.0051 | 0.0492 |
MP | LiFe(SiO3)2 | data_[Li8Fe8Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [10.9761]
_cell_length_b [11.0358]
_cell_length_c [9.5897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [LiFe(SiO3)2]
_chemical_formula_sum '[Li8 Fe8 Si16 O48]'
_cell_volume [1161.5913]
_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 0.0000 0.3280 0.2500 1
Li Li1 4 0.0993 0.0000 0.0000 1
Fe Fe2 8 0.0908 0.2773 0.5138 1
Si Si3 8 0.2160 0.1171 0.2624 1
Si Si4 4 0.0000 0.0708 0.7500 1
Si Si5 4 0.1096 0.5000 0.0000 1
O O6 8 0.0201 0.1426 0.6048 1
O O7 8 0.0260 0.3888 0.0588 1
O O8 8 0.1154 0.0167 0.2035 1
O O9 8 0.1406 0.2286 0.3323 1
O O10 8 0.1965 0.4517 0.8737 1
O O11 8 0.2106 0.3453 0.6233 1
] | 3.217 | 0.034 | 0.5649 | 0.0402 |
MP | AlCNO5 | data_[Al4C4N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.9270]
_cell_length_b [13.7768]
_cell_length_c [6.1528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [AlCNO5]
_chemical_formula_sum '[Al4 C4 N4 O20]'
_cell_volume [417.6415]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.0000 1
C C1 4 0.0000 0.1744 0.2500 1
N N2 4 0.0000 0.4788 0.7500 1
O O3 8 0.0000 0.1229 0.0648 1
O O4 8 0.2171 0.4666 0.2500 1
O O5 4 0.0000 0.2628 0.2500 1
] | 0.306 | 0.429 | 0.1468 | 0.2671 |
MP | TlPt2S3 | data_[Tl2Pt4S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.2178]
_cell_length_b [7.2178]
_cell_length_c [6.2102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TlPt2S3]
_chemical_formula_sum '[Tl2 Pt4 S6]'
_cell_volume [280.1867]
_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 0.3333 0.6667 0.3711 1
Pt Pt1 3 0.0000 0.5000 0.0000 1
Pt Pt2 1 0.0000 0.0000 0.0000 1
S S3 6 0.1702 0.3404 0.8137 1
] | 1.026 | 0.0 | 0.3196 | 0.0 |
MP | Sr3Er2(BO3)4 | data_[Sr12Er8B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Er 1.2400 1.7500 1.0300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.3757]
_cell_length_b [8.7182]
_cell_length_c [16.2719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sr3Er2(BO3)4]
_chemical_formula_sum '[Sr12 Er8 B16 O48]'
_cell_volume [1046.3347]
_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 0.0340 0.6611 0.2306 1
Sr Sr1 4 0.1691 0.1480 0.9362 1
Sr Sr2 4 0.1964 0.1524 0.1878 1
Er Er3 4 0.0017 0.3235 0.3974 1
Er Er4 4 0.1827 0.0267 0.5630 1
B B5 4 0.0142 0.6257 0.5568 1
B B6 4 0.1542 0.9322 0.7726 1
B B7 4 0.1758 0.9565 0.3632 1
B B8 4 0.2109 0.8450 0.0585 1
O O9 4 0.0349 0.4578 0.9869 1
O O10 4 0.0570 0.4242 0.1311 1
O O11 4 0.0584 0.7961 0.7822 1
O O12 4 0.0899 0.0439 0.4238 1
O O13 4 0.1138 0.0223 0.7057 1
O O14 4 0.1171 0.7595 0.5527 1
O O15 4 0.1177 0.8075 0.3509 1
O O16 4 0.1257 0.9837 0.0664 1
O O17 4 0.1827 0.5160 0.8176 1
O O18 4 0.2064 0.4666 0.3270 1
O O19 4 0.2244 0.2643 0.6252 1
O O20 4 0.2300 0.7725 0.9821 1
] | 4.666 | 0.026 | 0.6559 | 0.0325 |
MP | HfZrRu2 | data_[Hf2Zr2Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1512]
_cell_length_b [11.1419]
_cell_length_c [15.6744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfZrRu2]
_chemical_formula_sum '[Hf2 Zr2 Ru4]'
_cell_volume [1598.1861]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.5000 0.5000 1
Zr Zr1 2 0.0000 0.0000 0.0000 1
Ru Ru2 4 0.2492 0.0000 0.0000 1
] | 0.016 | 3.861 | 0.0153 | 0.8785 |
MP | Dy6Mg(GeS7)2 | data_[Dy6Mg1Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.8576]
_cell_length_b [9.8576]
_cell_length_c [5.7937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Dy6Mg(GeS7)2]
_chemical_formula_sum '[Dy6 Mg1 Ge2 S14]'
_cell_volume [487.5641]
_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
[
Dy Dy0 3 0.1362 0.3595 0.7434 1
Dy Dy1 3 0.3581 0.2226 0.2405 1
Mg Mg2 1 0.0000 0.0000 0.5254 1
Ge Ge3 1 0.3333 0.6667 0.1639 1
Ge Ge4 1 0.6667 0.3333 0.6613 1
S S5 3 0.0973 0.5788 0.0024 1
S S6 3 0.0993 0.2525 0.2927 1
S S7 3 0.2518 0.1544 0.7775 1
S S8 3 0.5189 0.0974 0.5000 1
S S9 1 0.3333 0.6667 0.5434 1
S S10 1 0.6667 0.3333 0.0416 1
] | 2.173 | 0.0 | 0.4736 | 0.0 |
MP | LaWN3 | data_[La6W6N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.7125]
_cell_length_b [5.7125]
_cell_length_c [13.9597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [LaWN3]
_chemical_formula_sum '[La6 W6 N18]'
_cell_volume [394.5134]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.0000 0.0000 0.0351 1
W W1 6 0.0000 0.0000 0.2844 1
N N2 18 0.0014 0.4468 0.5541 1
] | 1.21 | 0.0 | 0.3507 | 0.0 |
MP | Ca3(AlN2)2 | data_[Ca24Al16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.8563]
_cell_length_b [10.7519]
_cell_length_c [15.9167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ca3(AlN2)2]
_chemical_formula_sum '[Ca24 Al16 N32]'
_cell_volume [1002.2166]
_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
[
Ca Ca0 4 0.0015 0.0098 0.9267 1
Ca Ca1 4 0.0326 0.5095 0.1797 1
Ca Ca2 4 0.0361 0.9722 0.7038 1
Ca Ca3 4 0.2067 0.7586 0.0618 1
Ca Ca4 4 0.2225 0.7332 0.4411 1
Ca Ca5 4 0.2389 0.7363 0.8334 1
Al Al6 4 0.0074 0.0184 0.1310 1
Al Al7 4 0.0135 0.9912 0.5070 1
Al Al8 4 0.2372 0.2438 0.1285 1
Al Al9 4 0.2446 0.7505 0.2486 1
N N10 4 0.0197 0.1666 0.2037 1
N N11 4 0.0231 0.2076 0.8281 1
N N12 4 0.1188 0.3649 0.6721 1
N N13 4 0.1199 0.3729 0.0657 1
N N14 4 0.1289 0.8875 0.1909 1
N N15 4 0.1296 0.1267 0.4423 1
N N16 4 0.2185 0.5264 0.9111 1
N N17 4 0.2259 0.0956 0.0554 1
] | 2.195 | 0.0 | 0.4759 | 0.0 |
MP | Li5Fe(CO3)4 | data_[Li20Fe4C16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
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 [11.0615]
_cell_length_b [9.6554]
_cell_length_c [8.4419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li5Fe(CO3)4]
_chemical_formula_sum '[Li20 Fe4 C16 O48]'
_cell_volume [901.4899]
_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 0.0657 0.6332 0.5641 1
Li Li1 4 0.1283 0.1396 0.5677 1
Li Li2 4 0.2142 0.6052 0.1983 1
Li Li3 4 0.3312 0.6630 0.5337 1
Li Li4 4 0.4051 0.0977 0.5680 1
Fe Fe5 4 0.2825 0.1052 0.2168 1
C C6 4 0.0233 0.1157 0.2537 1
C C7 4 0.2069 0.6343 0.8613 1
C C8 4 0.2880 0.1312 0.8746 1
C C9 4 0.4909 0.6461 0.2190 1
O O10 4 0.0048 0.6782 0.1186 1
O O11 4 0.0321 0.5076 0.2978 1
O O12 4 0.1133 0.1661 0.1654 1
O O13 4 0.1970 0.7369 0.3979 1
O O14 4 0.2048 0.5346 0.9606 1
O O15 4 0.2223 0.6001 0.7109 1
O O16 4 0.2746 0.0908 0.7312 1
O O17 4 0.2803 0.2379 0.4114 1
O O18 4 0.3094 0.0423 0.9873 1
O O19 4 0.3895 0.6769 0.1550 1
O O20 4 0.4456 0.0396 0.3343 1
O O21 4 0.4583 0.2138 0.1655 1
] | 1.925 | 0.053 | 0.4467 | 0.0569 |
MP | LuSnF7 | data_[Lu4Sn4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8532]
_cell_length_b [5.5243]
_cell_length_c [11.9374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LuSnF7]
_chemical_formula_sum '[Lu4 Sn4 F28]'
_cell_volume [518.9175]
_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 0.1828 0.2403 0.7631 1
Sn Sn1 4 0.2731 0.7428 0.5418 1
F F2 4 0.0204 0.7373 0.4435 1
F F3 4 0.0301 0.5847 0.2327 1
F F4 4 0.2555 0.5415 0.6755 1
F F5 4 0.2683 0.0347 0.6398 1
F F6 4 0.2776 0.0622 0.9509 1
F F7 4 0.2888 0.5508 0.9105 1
F F8 4 0.4752 0.2290 0.8594 1
] | 4.735 | 0.0 | 0.6595 | 0.0 |
MP | SrMg30SiO32 | data_[Sr1Mg30Si1O32]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6304]
_cell_length_b [8.6304]
_cell_length_c [8.6355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrMg30SiO32]
_chemical_formula_sum '[Sr1 Mg30 Si1 O32]'
_cell_volume [643.2011]
_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 0.5000 0.5000 0.0000 1
Mg Mg1 8 0.0000 0.2509 0.2520 1
Mg Mg2 8 0.2448 0.5000 0.2552 1
Mg Mg3 4 0.2463 0.2463 0.0000 1
Mg Mg4 4 0.2496 0.2496 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Si Si9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2497 0.2497 0.2495 1
O O11 4 0.0000 0.2505 0.5000 1
O O12 4 0.0000 0.2561 0.0000 1
O O13 4 0.0000 0.5000 0.2553 1
O O14 4 0.2307 0.5000 0.0000 1
O O15 4 0.2465 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2609 1
O O17 2 0.5000 0.5000 0.2702 1
] | 1.752 | 0.116 | 0.4263 | 0.104 |
MP | BaNdGaO4 | data_[Ba4Nd4Ga4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.9176]
_cell_length_b [7.1936]
_cell_length_c [10.0219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaNdGaO4]
_chemical_formula_sum '[Ba4 Nd4 Ga4 O16]'
_cell_volume [426.6183]
_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 0.0064 0.0771 0.9216 1
Nd Nd1 4 0.0116 0.2470 0.2988 1
Ga Ga2 4 0.0136 0.5335 0.9169 1
O O3 4 0.0013 0.8998 0.4224 1
O O4 4 0.1684 0.7473 0.9712 1
O O5 4 0.2426 0.4457 0.8013 1
O O6 4 0.2476 0.9877 0.6827 1
] | 3.736 | 0.017 | 0.601 | 0.0232 |
MP | AlH14SeNO14 | data_[Al2H28Se2N2O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2179]
_cell_length_b [7.8330]
_cell_length_c [12.4491]
_cell_angle_alpha [90.4983]
_cell_angle_beta [102.1450]
_cell_angle_gamma [96.5769]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlH14SeNO14]
_chemical_formula_sum '[Al2 H28 Se2 N2 O28]'
_cell_volume [588.5250]
_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 0.4124 0.7501 0.7829 1
H H1 2 0.0481 0.6024 0.8231 1
H H2 2 0.1676 0.7339 0.9277 1
H H3 2 0.1873 0.0088 0.7499 1
H H4 2 0.1903 0.6544 0.3931 1
H H5 2 0.1976 0.8482 0.4292 1
H H6 2 0.2203 0.0999 0.2504 1
H H7 2 0.2233 0.6742 0.5777 1
H H8 2 0.2831 0.5037 0.6441 1
H H9 2 0.3086 0.2516 0.3466 1
H H10 2 0.3197 0.0036 0.6518 1
H H11 2 0.3560 0.0093 0.0785 1
H H12 2 0.3563 0.1937 0.0207 1
H H13 2 0.3644 0.5151 0.1785 1
H H14 2 0.4082 0.4490 0.8685 1
Se Se15 2 0.0363 0.7535 0.1448 1
N N16 2 0.3055 0.2462 0.5402 1
O O17 2 0.0489 0.9185 0.2337 1
O O18 2 0.1312 0.5824 0.2124 1
O O19 2 0.1617 0.7037 0.8486 1
O O20 2 0.1812 0.7306 0.4541 1
O O21 2 0.1953 0.8151 0.0554 1
O O22 2 0.2277 0.3039 0.9195 1
O O23 2 0.2537 0.6265 0.6542 1
O O24 2 0.2824 0.3412 0.4578 1
O O25 2 0.2983 0.0841 0.5273 1
O O26 2 0.3111 0.9575 0.7263 1
O O27 2 0.3262 0.2068 0.2727 1
O O28 2 0.3371 0.3106 0.6363 1
O O29 2 0.4372 0.1281 0.0827 1
O O30 2 0.4884 0.4612 0.1572 1
] | 3.576 | 0.0 | 0.5904 | 0.0 |
MP | NiH8S2(NO2)4 | data_[Ni1H8S2N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2098]
_cell_length_b [5.9117]
_cell_length_c [7.2984]
_cell_angle_alpha [89.4563]
_cell_angle_beta [74.7642]
_cell_angle_gamma [81.9560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH8S2(NO2)4]
_chemical_formula_sum '[Ni1 H8 S2 N4 O8]'
_cell_volume [214.6586]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.5000 0.0000 0.0000 1
H H1 2 0.1537 0.6421 0.4180 1
H H2 2 0.3451 0.5202 0.1913 1
H H3 2 0.3570 0.2446 0.7592 1
H H4 2 0.3718 0.9296 0.3839 1
S S5 2 0.1337 0.7676 0.7817 1
N N6 2 0.2833 0.6569 0.2857 1
N N7 2 0.4394 0.8199 0.2666 1
O O8 2 0.1372 0.2124 0.0787 1
O O9 2 0.1585 0.9684 0.6589 1
O O10 2 0.1762 0.5541 0.6662 1
O O11 2 0.3463 0.7474 0.8909 1
] | 0.779 | 0.209 | 0.2715 | 0.1611 |
MP | NaCa3SmP3O12F | data_[Na4Ca12Sm4P12O48F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.4680]
_cell_length_b [9.4829]
_cell_length_c [13.9462]
_cell_angle_alpha [90.0161]
_cell_angle_beta [90.0177]
_cell_angle_gamma [119.9303]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaCa3SmP3O12F]
_chemical_formula_sum '[Na4 Ca12 Sm4 P12 O48 F4]'
_cell_volume [1085.1526]
_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 1 0.3303 0.6649 0.7467 1
Na Na1 1 0.3326 0.6636 0.2488 1
Na Na2 1 0.6645 0.3271 0.0008 1
Na Na3 1 0.6656 0.3290 0.4951 1
Ca Ca4 1 0.0142 0.7586 0.6238 1
Ca Ca5 1 0.2416 0.2518 0.6235 1
Ca Ca6 1 0.2465 0.2561 0.1264 1
Ca Ca7 1 0.2566 0.0109 0.8751 1
Ca Ca8 1 0.2590 0.0126 0.3769 1
Ca Ca9 1 0.3294 0.6637 0.5005 1
Ca Ca10 1 0.3324 0.6623 0.0006 1
Ca Ca11 1 0.6637 0.3242 0.2502 1
Ca Ca12 1 0.7467 0.9966 0.1262 1
Ca Ca13 1 0.7501 0.9937 0.6234 1
Ca Ca14 1 0.9940 0.2488 0.3754 1
Ca Ca15 1 0.9958 0.2487 0.8764 1
Sm Sm16 1 0.0150 0.7587 0.1262 1
Sm Sm17 1 0.6652 0.3267 0.7460 1
Sm Sm18 1 0.7568 0.7471 0.3771 1
Sm Sm19 1 0.7582 0.7492 0.8745 1
P P20 1 0.0260 0.6347 0.3744 1
P P21 1 0.0268 0.6343 0.8737 1
P P22 1 0.3659 0.3917 0.3742 1
P P23 1 0.3666 0.3931 0.8735 1
P P24 1 0.3905 0.0268 0.1240 1
P P25 1 0.3941 0.0279 0.6247 1
P P26 1 0.6060 0.9702 0.8739 1
P P27 1 0.6074 0.9713 0.3745 1
P P28 1 0.6313 0.6055 0.6249 1
P P29 1 0.6338 0.6082 0.1242 1
P P30 1 0.9708 0.3668 0.6250 1
P P31 1 0.9733 0.3662 0.1240 1
O O32 1 0.0761 0.7439 0.9655 1
O O33 1 0.0805 0.7506 0.2855 1
O O34 1 0.0805 0.7549 0.7888 1
O O35 1 0.0818 0.7502 0.4626 1
O O36 1 0.1119 0.5334 0.3766 1
O O37 1 0.1133 0.5340 0.8774 1
O O38 1 0.1572 0.4759 0.6241 1
O O39 1 0.1602 0.4774 0.1215 1
O O40 1 0.2496 0.3349 0.2869 1
O O41 1 0.2501 0.3344 0.7866 1
O O42 1 0.2552 0.3414 0.4647 1
O O43 1 0.2578 0.3397 0.9643 1
O O44 1 0.3097 0.8376 0.1215 1
O O45 1 0.3154 0.8413 0.6238 1
O O46 1 0.3286 0.0817 0.0365 1
O O47 1 0.3331 0.0854 0.5387 1
O O48 1 0.3337 0.0819 0.2141 1
O O49 1 0.3532 0.0947 0.7172 1
O O50 1 0.4184 0.8843 0.8779 1
O O51 1 0.4193 0.8853 0.3774 1
O O52 1 0.4718 0.5824 0.3766 1
O O53 1 0.4723 0.5833 0.8770 1
O O54 1 0.4774 0.3159 0.3718 1
O O55 1 0.4822 0.3204 0.8696 1
O O56 1 0.5237 0.6836 0.6233 1
O O57 1 0.5273 0.6877 0.1210 1
O O58 1 0.5330 0.4163 0.6273 1
O O59 1 0.5356 0.4212 0.1274 1
O O60 1 0.5787 0.1111 0.1264 1
O O61 1 0.5848 0.1145 0.6262 1
O O62 1 0.6644 0.9110 0.4637 1
O O63 1 0.6669 0.9146 0.9628 1
O O64 1 0.6684 0.9114 0.7874 1
O O65 1 0.6686 0.9106 0.2881 1
O O66 1 0.6818 0.1576 0.8695 1
O O67 1 0.6864 0.1577 0.3718 1
O O68 1 0.7427 0.6536 0.7168 1
O O69 1 0.7508 0.6675 0.5383 1
O O70 1 0.7526 0.6682 0.2130 1
O O71 1 0.7557 0.6693 0.0370 1
O O72 1 0.8370 0.5280 0.3713 1
O O73 1 0.8370 0.5232 0.8703 1
O O74 1 0.8825 0.4695 0.6271 1
O O75 1 0.8878 0.4719 0.1267 1
O O76 1 0.9048 0.2580 0.7173 1
O O77 1 0.9134 0.2548 0.2141 1
O O78 1 0.9140 0.2502 0.0363 1
O O79 1 0.9145 0.2488 0.5385 1
F F80 1 0.9956 0.9961 0.3758 1
F F81 1 0.9963 0.9971 0.8772 1
F F82 1 0.9970 0.9932 0.1260 1
F F83 1 0.9988 0.9975 0.6282 1
] | 5.287 | 0.003 | 0.6871 | 0.0058 |
MP | MnZn2Rh | data_[Mn2Zn4Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0799]
_cell_length_b [10.6319]
_cell_length_c [15.4806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MnZn2Rh]
_chemical_formula_sum '[Mn2 Zn4 Rh2]'
_cell_volume [1659.0153]
_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 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.2400 0.5000 0.5000 1
Rh Rh2 2 0.0000 0.5000 0.5000 1
] | 0.025 | 2.273 | 0.0219 | 0.6978 |
MP | Li2Cr(SiO3)2 | data_[Li8Cr4Si8O24]
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 [C2/c]
_cell_length_a [6.0375]
_cell_length_b [10.0464]
_cell_length_c [9.1255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Cr(SiO3)2]
_chemical_formula_sum '[Li8 Cr4 Si8 O24]'
_cell_volume [553.4708]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0500 0.3596 0.6139 1
Cr Cr1 4 0.0000 0.2439 0.2500 1
Si Si2 8 0.1637 0.0354 0.6385 1
O O3 8 0.1335 0.3689 0.4084 1
O O4 8 0.2478 0.3977 0.7835 1
O O5 4 0.0000 0.0000 0.0000 1
O O6 4 0.0000 0.1220 0.7500 1
] | 2.433 | 0.088 | 0.4993 | 0.0842 |
MP | Li2FeBO4 | data_[Li4Fe2B2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.8188]
_cell_length_b [5.1186]
_cell_length_c [7.8339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2FeBO4]
_chemical_formula_sum '[Li4 Fe2 B2 O8]'
_cell_volume [152.8520]
_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 0.2573 0.3475 0.7515 1
Li Li1 2 0.5069 0.1864 0.5043 1
Fe Fe2 2 0.9988 0.1776 0.9983 1
B B3 2 0.7471 0.3207 0.2517 1
O O4 2 0.0459 0.1804 0.4510 1
O O5 2 0.4307 0.3066 0.2448 1
O O6 2 0.6586 0.1929 0.0504 1
O O7 2 0.8479 0.3995 0.7598 1
] | 2.703 | 0.04 | 0.5237 | 0.0456 |
MP | TlInS2 | data_[Tl3In3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9095]
_cell_length_b [3.9095]
_cell_length_c [22.5886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TlInS2]
_chemical_formula_sum '[Tl3 In3 S6]'
_cell_volume [298.9949]
_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
[
Tl Tl0 3 0.0000 0.0000 0.0000 1
In In1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2307 1
] | 0.688 | 0.002 | 0.2516 | 0.0042 |
MP | Na3BiAsCO7 | data_[Na6Bi2As2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1665]
_cell_length_b [7.4120]
_cell_length_c [9.8496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3BiAsCO7]
_chemical_formula_sum '[Na6 Bi2 As2 C2 O14]'
_cell_volume [377.1451]
_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 0.2540 0.5166 0.7527 1
Na Na1 2 0.2349 0.2500 0.0804 1
Bi Bi2 2 0.2338 0.7500 0.3461 1
As As3 2 0.2767 0.2500 0.4022 1
C C4 2 0.2753 0.7500 0.0476 1
O O5 4 0.2174 0.0618 0.2877 1
O O6 2 0.0544 0.7500 0.1115 1
O O7 2 0.1887 0.2500 0.6109 1
O O8 2 0.2769 0.7500 0.9160 1
O O9 2 0.3791 0.7500 0.5853 1
O O10 2 0.4900 0.7500 0.1175 1
] | 0.343 | 0.097 | 0.1589 | 0.0907 |
MP | IF7 | data_[I2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2183]
_cell_length_b [6.3617]
_cell_length_c [6.6223]
_cell_angle_alpha [90.7675]
_cell_angle_beta [91.3311]
_cell_angle_gamma [110.3270]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [IF7]
_chemical_formula_sum '[I2 F14]'
_cell_volume [245.5273]
_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
[
I I0 1 0.4478 0.5681 0.5471 1
I I1 1 0.9961 0.2253 0.9948 1
F F2 1 0.0191 0.0083 0.1983 1
F F3 1 0.1673 0.7731 0.0237 1
F F4 1 0.1872 0.6198 0.4266 1
F F5 1 0.2754 0.1876 0.9062 1
F F6 1 0.2811 0.6594 0.8737 1
F F7 1 0.3127 0.2601 0.4683 1
F F8 1 0.4866 0.0342 0.2212 1
F F9 1 0.5422 0.5951 0.2799 1
F F10 1 0.6072 0.8795 0.5572 1
F F11 1 0.6834 0.1897 0.3269 1
F F12 1 0.7329 0.5258 0.5955 1
F F13 1 0.7576 0.9610 0.9223 1
F F14 1 0.7636 0.3669 0.9838 1
F F15 1 0.9840 0.2623 0.7104 1
] | 1.479 | 0.217 | 0.3907 | 0.1656 |
MP | Tl4Ni7(PO4)6 | data_[Tl8Ni14P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.8484]
_cell_length_b [14.4570]
_cell_length_c [6.7823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tl4Ni7(PO4)6]
_chemical_formula_sum '[Tl8 Ni14 P12 O48]'
_cell_volume [1034.7720]
_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 4 0.1210 0.3855 0.5331 1
Tl Tl1 2 0.3021 0.0000 0.5046 1
Tl Tl2 2 0.4181 0.5000 0.4793 1
Ni Ni3 4 0.0026 0.3798 0.0096 1
Ni Ni4 4 0.1728 0.1897 0.8256 1
Ni Ni5 4 0.3341 0.3037 0.1854 1
Ni Ni6 2 0.4993 0.5000 0.9997 1
P P7 4 0.0916 0.1926 0.2730 1
P P8 4 0.4162 0.2997 0.7333 1
P P9 2 0.2004 0.5000 0.0089 1
P P10 2 0.3046 0.0000 0.0113 1
O O11 4 0.0056 0.1143 0.8012 1
O O12 4 0.0127 0.2841 0.7851 1
O O13 4 0.1512 0.1821 0.4991 1
O O14 4 0.1936 0.2043 0.1462 1
O O15 4 0.1995 0.4097 0.1384 1
O O16 4 0.3096 0.0890 0.8795 1
O O17 4 0.3135 0.2897 0.8604 1
O O18 4 0.3535 0.3081 0.5077 1
O O19 4 0.4967 0.3892 0.2002 1
O O20 4 0.4981 0.2201 0.2267 1
O O21 2 0.0635 0.5000 0.8637 1
O O22 2 0.1903 0.0000 0.1041 1
O O23 2 0.3065 0.5000 0.8974 1
O O24 2 0.4356 0.0000 0.1697 1
] | 3.103 | 0.009 | 0.5563 | 0.014 |
MP | V3O8 | data_[V12O32]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [26.2225]
_cell_length_b [4.1208]
_cell_length_c [8.5912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [V3O8]
_chemical_formula_sum '[V12 O32]'
_cell_volume [919.7410]
_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 2 0.0223 0.0000 0.2300 1
V V1 2 0.0440 0.0000 0.6413 1
V V2 2 0.1077 0.0000 0.9265 1
V V3 2 0.1344 0.0000 0.3413 1
V V4 2 0.3832 0.5000 0.1474 1
V V5 2 0.4080 0.5000 0.5511 1
O O6 2 0.0375 0.0000 0.8546 1
O O7 2 0.0665 0.0000 0.4261 1
O O8 2 0.0836 0.0000 0.1411 1
O O9 2 0.1167 0.0000 0.7280 1
O O10 2 0.1701 0.0000 0.0450 1
O O11 2 0.1832 0.0000 0.5132 1
O O12 2 0.1869 0.0000 0.2063 1
O O13 2 0.2188 0.0000 0.6289 1
O O14 2 0.2617 0.5000 0.3926 1
O O15 2 0.2808 0.5000 0.9156 1
O O16 2 0.2831 0.5000 0.5296 1
O O17 2 0.3224 0.5000 0.0135 1
O O18 2 0.3724 0.5000 0.3541 1
O O19 2 0.3860 0.5000 0.7218 1
O O20 2 0.4550 0.5000 0.1512 1
O O21 2 0.4758 0.5000 0.5406 1
] | 0.515 | 1.172 | 0.2091 | 0.4969 |
MP | MoOF4 | data_[Mo8O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6504]
_cell_length_b [17.8669]
_cell_length_c [8.1914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoOF4]
_chemical_formula_sum '[Mo8 O8 F32]'
_cell_volume [826.7272]
_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
[
Mo Mo0 4 0.2582 0.1415 0.9843 1
Mo Mo1 4 0.2592 0.6116 0.8995 1
O O2 4 0.0965 0.5797 0.0541 1
O O3 4 0.4366 0.1373 0.1513 1
F F4 4 0.0054 0.6492 0.7546 1
F F5 4 0.0363 0.6283 0.4211 1
F F6 4 0.2015 0.2446 0.9628 1
F F7 4 0.2546 0.0421 0.9106 1
F F8 4 0.2614 0.5287 0.7585 1
F F9 4 0.3055 0.7121 0.9582 1
F F10 4 0.4366 0.0866 0.5228 1
F F11 4 0.4977 0.1569 0.8176 1
] | 4.183 | 0.0 | 0.6288 | 0.0 |
MP | V2OF5 | data_[V8O4F20]
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 [4.7160]
_cell_length_b [5.0636]
_cell_length_c [18.0424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [V2OF5]
_chemical_formula_sum '[V8 O4 F20]'
_cell_volume [415.8482]
_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 2 0.0530 0.4902 0.0491 1
V V1 2 0.2870 0.0016 0.2873 1
V V2 2 0.7351 0.4700 0.7115 1
V V3 2 0.9148 0.0174 0.4432 1
O O4 2 0.6191 0.1128 0.3741 1
O O5 2 0.9597 0.2056 0.7188 1
F F6 2 0.0249 0.3167 0.2859 1
F F7 2 0.1283 0.1347 0.8740 1
F F8 2 0.1785 0.3175 0.4644 1
F F9 2 0.2400 0.1699 0.0301 1
F F10 2 0.3920 0.3639 0.6298 1
F F11 2 0.4705 0.1987 0.2173 1
F F12 2 0.5347 0.3248 0.7851 1
F F13 2 0.7448 0.3205 0.9647 1
F F14 2 0.8183 0.1820 0.5335 1
F F15 2 0.8704 0.3560 0.1290 1
] | 1.598 | 0.057 | 0.4068 | 0.0602 |
MP | KNbWO7 | data_[K4Nb4W4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5503]
_cell_length_b [7.5575]
_cell_length_c [10.5032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [KNbWO7]
_chemical_formula_sum '[K4 Nb4 W4 O28]'
_cell_volume [599.3314]
_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 0.2500 0.2500 0.2500 1
Nb Nb1 4 0.0000 0.0000 0.0000 1
W W2 4 0.2500 0.2500 0.7500 1
O O3 16 0.1831 0.0688 0.8699 1
O O4 4 0.0000 0.2500 0.0636 1
O O5 4 0.0000 0.2500 0.4663 1
O O6 4 0.0000 0.2500 0.6880 1
] | 0.72 | 0.217 | 0.2588 | 0.1656 |
MP | P2H8O9 | data_[P8H32O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5354]
_cell_length_b [13.0557]
_cell_length_c [7.9888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H8O9]
_chemical_formula_sum '[P8 H32 O36]'
_cell_volume [740.0856]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2543 0.6028 0.4472 1
P P1 4 0.3601 0.1358 0.4208 1
H H2 4 0.0445 0.1194 0.7585 1
H H3 4 0.0666 0.7390 0.4144 1
H H4 4 0.1216 0.1019 0.5231 1
H H5 4 0.1290 0.5921 0.9102 1
H H6 4 0.2663 0.0476 0.0802 1
H H7 4 0.3992 0.1997 0.9166 1
H H8 4 0.4065 0.6089 0.2537 1
H H9 4 0.4479 0.6288 0.7927 1
O O10 4 0.0166 0.6360 0.8681 1
O O11 4 0.0756 0.6642 0.4471 1
O O12 4 0.1986 0.0119 0.9614 1
O O13 4 0.1989 0.0712 0.4529 1
O O14 4 0.2731 0.6194 0.2602 1
O O15 4 0.2932 0.2497 0.9125 1
O O16 4 0.3947 0.0989 0.2550 1
O O17 4 0.4336 0.6320 0.5975 1
O O18 4 0.4488 0.6241 0.9219 1
] | 5.556 | 0.006 | 0.6996 | 0.0101 |
MP | CaH2C2O5 | data_[Ca4H8C8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.2666]
_cell_length_b [7.4100]
_cell_length_c [6.4994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaH2C2O5]
_chemical_formula_sum '[Ca4 H8 C8 O20]'
_cell_volume [471.9657]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1835 0.9991 0.9957 1
H H1 4 0.0762 0.4696 0.6169 1
H H2 4 0.2048 0.4923 0.5188 1
C C3 4 0.0654 0.9917 0.4626 1
C C4 2 0.0000 0.3943 0.0000 1
C C5 2 0.0000 0.6063 0.0000 1
O O6 4 0.0481 0.9997 0.2614 1
O O7 4 0.1093 0.3173 0.9934 1
O O8 4 0.1111 0.6825 0.0018 1
O O9 4 0.1690 0.5119 0.6448 1
O O10 4 0.1786 0.9858 0.6110 1
] | 3.511 | 0.063 | 0.5859 | 0.0651 |
MP | Ce(Mo3S4)2 | data_[Ce3Mo18S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.1502]
_cell_length_b [9.1502]
_cell_length_c [11.5458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ce(Mo3S4)2]
_chemical_formula_sum '[Ce3 Mo18 S24]'
_cell_volume [837.1666]
_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
[
Ce Ce0 3 0.0000 0.0000 0.0000 1
Mo Mo1 18 0.0170 0.1775 0.4027 1
S S2 18 0.0003 0.6247 0.7503 1
S S3 6 0.0000 0.0000 0.2427 1
] | 0.338 | 0.0 | 0.1573 | 0.0 |
MP | UAg2(WO5)2 | data_[U4Ag8W8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ag 1.9300 1.6000 1.0867
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7868]
_cell_length_b [7.6761]
_cell_length_c [12.7821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [UAg2(WO5)2]
_chemical_formula_sum '[U4 Ag8 W8 O40]'
_cell_volume [862.1380]
_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 4 0.0247 0.7500 0.0001 1
Ag Ag1 4 0.1720 0.2500 0.2949 1
Ag Ag2 4 0.1899 0.7500 0.3087 1
W W3 8 0.1499 0.5002 0.5764 1
O O4 8 0.0655 0.5233 0.4113 1
O O5 8 0.1483 0.0247 0.0095 1
O O6 8 0.2096 0.0129 0.7103 1
O O7 4 0.0029 0.7500 0.1424 1
O O8 4 0.0439 0.7500 0.8563 1
O O9 4 0.1373 0.7500 0.5760 1
O O10 4 0.1867 0.2500 0.5439 1
] | 0.99 | 0.02 | 0.3131 | 0.0264 |
MP | As2Pb2O5 | data_[As8Pb8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7632]
_cell_length_b [5.8608]
_cell_length_c [14.0139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2Pb2O5]
_chemical_formula_sum '[As8 Pb8 O20]'
_cell_volume [678.8333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1142 0.6220 0.3692 1
As As1 4 0.3840 0.1265 0.0630 1
Pb Pb2 4 0.1444 0.6584 0.1223 1
Pb Pb3 4 0.3481 0.1627 0.2961 1
O O4 4 0.0723 0.5062 0.7013 1
O O5 4 0.1772 0.1133 0.9658 1
O O6 4 0.2382 0.5445 0.2936 1
O O7 4 0.3464 0.1674 0.6463 1
O O8 4 0.3779 0.6232 0.6369 1
] | 2.936 | 0.0 | 0.5431 | 0.0 |
MP | IrN2 | data_[Ir4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8791]
_cell_length_b [4.9332]
_cell_length_c [4.9175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [IrN2]
_chemical_formula_sum '[Ir4 N8]'
_cell_volume [112.6078]
_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
[
Ir Ir0 4 0.2332 0.0003 0.2208 1
N N1 4 0.1857 0.0973 0.7994 1
N N2 4 0.3246 0.5864 0.1592 1
] | 0.32 | 0.165 | 0.1514 | 0.1354 |
MP | CuH32W6(Cl6O11)2 | data_[Cu1H32W6Cl12O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8613]
_cell_length_b [9.6123]
_cell_length_c [13.0483]
_cell_angle_alpha [104.4423]
_cell_angle_beta [103.7491]
_cell_angle_gamma [94.9334]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH32W6(Cl6O11)2]
_chemical_formula_sum '[Cu1 H32 W6 Cl12 O22]'
_cell_volume [1032.9198]
_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
[
Cu Cu0 1 0.5000 0.0000 0.5000 1
H H1 2 0.0005 0.9436 0.2653 1
H H2 2 0.0103 0.7747 0.2374 1
H H3 2 0.0308 0.1058 0.1700 1
H H4 2 0.0565 0.1788 0.6050 1
H H5 2 0.0849 0.8426 0.7576 1
H H6 2 0.1025 0.7713 0.5604 1
H H7 2 0.1974 0.9423 0.3986 1
H H8 2 0.2041 0.2887 0.6342 1
H H9 2 0.2180 0.6631 0.5852 1
H H10 2 0.2236 0.0847 0.5034 1
H H11 2 0.2240 0.4129 0.5418 1
H H12 2 0.3063 0.3706 0.3938 1
H H13 2 0.3238 0.3272 0.2724 1
H H14 2 0.3761 0.8601 0.6078 1
H H15 2 0.3936 0.4979 0.5742 1
H H16 2 0.4435 0.1692 0.3706 1
W W17 2 0.2509 0.5281 0.8935 1
W W18 2 0.3535 0.2873 0.0170 1
W W19 2 0.4609 0.6148 0.1737 1
Cl Cl20 2 0.0046 0.5531 0.7844 1
Cl Cl21 2 0.2104 0.6778 0.0718 1
Cl Cl22 2 0.2165 0.0865 0.0497 1
Cl Cl23 2 0.3825 0.7678 0.8873 1
Cl Cl24 2 0.4156 0.1472 0.8443 1
Cl Cl25 2 0.4302 0.7106 0.3540 1
O O26 2 0.0280 0.9217 0.7814 1
O O27 2 0.0312 0.8625 0.2990 1
O O28 2 0.1282 0.2217 0.5682 1
O O29 2 0.1761 0.3494 0.9261 1
O O30 2 0.1982 0.7637 0.6132 1
O O31 2 0.2692 0.9974 0.4722 1
O O32 2 0.2873 0.4904 0.5267 1
O O33 2 0.3242 0.4229 0.7682 1
O O34 2 0.3430 0.2983 0.3409 1
O O35 2 0.3555 0.4202 0.1593 1
O O36 2 0.4857 0.9042 0.6145 1
] | 1.064 | 0.137 | 0.3263 | 0.1179 |
MP | Ca2Nb2O7 | data_[Ca8Nb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.7711]
_cell_length_b [5.5483]
_cell_length_c [13.6603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ca2Nb2O7]
_chemical_formula_sum '[Ca8 Nb8 O28]'
_cell_volume [582.8515]
_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 2 0.1394 0.8480 0.5654 1
Ca Ca1 2 0.2304 0.2672 0.9164 1
Ca Ca2 2 0.2831 0.7487 0.1245 1
Ca Ca3 2 0.3600 0.2743 0.4004 1
Nb Nb4 2 0.0325 0.2642 0.1164 1
Nb Nb5 2 0.0787 0.7848 0.3233 1
Nb Nb6 2 0.4115 0.2888 0.6744 1
Nb Nb7 2 0.4740 0.7637 0.8816 1
O O8 2 0.0143 0.9418 0.1809 1
O O9 2 0.0526 0.5306 0.0202 1
O O10 2 0.0730 0.0534 0.4059 1
O O11 2 0.1175 0.4564 0.2246 1
O O12 2 0.1382 0.5616 0.4267 1
O O13 2 0.1720 0.1778 0.6913 1
O O14 2 0.2223 0.8324 0.8889 1
O O15 2 0.2717 0.1559 0.0873 1
O O16 2 0.3270 0.8548 0.3021 1
O O17 2 0.3653 0.5813 0.6146 1
O O18 2 0.4145 0.0845 0.5617 1
O O19 2 0.4258 0.4381 0.8216 1
O O20 2 0.4582 0.5291 0.0218 1
O O21 2 0.4958 0.4529 0.2279 1
] | 3.011 | 0.0 | 0.5491 | 0.0 |
MP | MnSO4 | data_[Mn4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.3231]
_cell_length_b [8.2052]
_cell_length_c [6.9436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MnSO4]
_chemical_formula_sum '[Mn4 S4 O16]'
_cell_volume [303.2796]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.3509 0.7500 1
O O2 8 0.0000 0.2526 0.5728 1
O O3 8 0.2303 0.4588 0.7500 1
] | 2.812 | 0.0 | 0.5329 | 0.0 |
MP | RbP2H5O8 | data_[Rb4P8H20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5399]
_cell_length_b [7.7668]
_cell_length_c [9.6642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbP2H5O8]
_chemical_formula_sum '[Rb4 P8 H20 O32]'
_cell_volume [777.4854]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.0000 1
P P1 8 0.1816 0.4499 0.2008 1
H H2 8 0.1594 0.4513 0.4870 1
H H3 8 0.1829 0.2600 0.8272 1
H H4 4 0.0000 0.3079 0.2500 1
O O5 8 0.0826 0.3014 0.1790 1
O O6 8 0.1496 0.4071 0.5829 1
O O7 8 0.1832 0.1273 0.8186 1
O O8 8 0.1886 0.4579 0.8411 1
] | 5.647 | 0.0 | 0.7037 | 0.0 |
MP | Li3Fe2(PO4)3 | data_[Li12Fe8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.7701]
_cell_length_b [8.8259]
_cell_length_c [8.5444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5052]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Fe2(PO4)3]
_chemical_formula_sum '[Li12 Fe8 P12 O48]'
_cell_volume [928.7655]
_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 0.2018 0.0467 0.4052 1
Li Li1 4 0.2491 0.2454 0.7739 1
Li Li2 2 0.0000 0.3503 0.5000 1
Li Li3 2 0.0000 0.6525 0.0000 1
Fe Fe4 4 0.1017 0.7505 0.3977 1
Fe Fe5 4 0.1085 0.2453 0.8975 1
P P6 4 0.1442 0.3952 0.2969 1
P P7 4 0.1498 0.5985 0.8003 1
P P8 2 0.0000 0.0487 0.5000 1
P P9 2 0.0000 0.9555 0.0000 1
O O10 4 0.0397 0.6518 0.7653 1
O O11 4 0.0403 0.3412 0.2811 1
O O12 4 0.0621 0.9508 0.4389 1
O O13 4 0.0627 0.0544 0.9441 1
O O14 4 0.0857 0.8484 0.1601 1
O O15 4 0.0863 0.1550 0.6560 1
O O16 4 0.1441 0.3491 0.1239 1
O O17 4 0.1556 0.4233 0.7962 1
O O18 4 0.1607 0.5713 0.3144 1
O O19 4 0.1620 0.6503 0.6388 1
O O20 4 0.2381 0.6672 0.9904 1
O O21 4 0.2398 0.3278 0.4861 1
] | 2.269 | 0.05 | 0.4834 | 0.0544 |
MP | W2CCl8 | data_[W16C8Cl64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.2699]
_cell_length_b [13.4085]
_cell_length_c [17.0219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [W2CCl8]
_chemical_formula_sum '[W16 C8 Cl64]'
_cell_volume [2800.4404]
_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
[
W W0 8 0.0770 0.2080 0.3600 1
W W1 8 0.1276 0.7113 0.1787 1
C C2 8 0.0519 0.7413 0.5833 1
Cl Cl3 8 0.0163 0.5589 0.1965 1
Cl Cl4 8 0.0184 0.2370 0.7282 1
Cl Cl5 8 0.0808 0.6849 0.4987 1
Cl Cl6 8 0.1266 0.1138 0.4657 1
Cl Cl7 8 0.1635 0.1447 0.8833 1
Cl Cl8 8 0.2092 0.6373 0.6935 1
Cl Cl9 8 0.2376 0.6472 0.3005 1
Cl Cl10 8 0.2498 0.1269 0.1032 1
] | 1.369 | 0.105 | 0.375 | 0.0964 |
MP | Sr6Te6O17 | data_[Sr48Te48O136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [28.3063]
_cell_length_b [5.9454]
_cell_length_c [28.9198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr6Te6O17]
_chemical_formula_sum '[Sr48 Te48 O136]'
_cell_volume [4465.5752]
_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 0.0577 0.2029 0.0550 1
Sr Sr1 8 0.0692 0.2461 0.1988 1
Sr Sr2 8 0.1457 0.2602 0.6380 1
Sr Sr3 8 0.1659 0.2533 0.7895 1
Sr Sr4 8 0.2011 0.2534 0.0761 1
Sr Sr5 4 0.0000 0.2383 0.7500 1
Sr Sr6 4 0.2500 0.2500 0.5000 1
Te Te7 8 0.0125 0.2965 0.6102 1
Te Te8 8 0.0839 0.2200 0.3259 1
Te Te9 8 0.1031 0.2440 0.5003 1
Te Te10 8 0.1544 0.2434 0.9259 1
Te Te11 8 0.1956 0.2447 0.2056 1
Te Te12 8 0.2235 0.2357 0.3612 1
O O13 8 0.0161 0.1277 0.3094 1
O O14 8 0.0236 0.3813 0.6780 1
O O15 8 0.0346 0.1823 0.4914 1
O O16 8 0.0614 0.0461 0.6250 1
O O17 8 0.0804 0.4838 0.2875 1
O O18 8 0.0956 0.0168 0.2807 1
O O19 8 0.1136 0.5175 0.5363 1
O O20 8 0.1300 0.9510 0.0567 1
O O21 8 0.1526 0.2933 0.1363 1
O O22 8 0.1566 0.4588 0.2248 1
O O23 8 0.1621 0.0192 0.7137 1
O O24 8 0.1719 0.4558 0.4427 1
O O25 8 0.1932 0.1020 0.9881 1
O O26 8 0.1948 0.1848 0.8880 1
O O27 8 0.2260 0.3184 0.5738 1
O O28 8 0.2459 0.9933 0.1548 1
O O29 8 0.2462 0.0238 0.3257 1
] | 1.782 | 0.042 | 0.43 | 0.0474 |
MP | LiCr2O4 | data_[Li4Cr8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9186]
_cell_length_b [5.9748]
_cell_length_c [8.3204]
_cell_angle_alpha [89.6412]
_cell_angle_beta [89.7206]
_cell_angle_gamma [89.8709]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCr2O4]
_chemical_formula_sum '[Li4 Cr8 O16]'
_cell_volume [294.2141]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.4996 0.0027 0.2533 1
Li Li1 1 0.5034 0.4975 0.4997 1
Li Li2 1 0.9975 0.4990 0.7509 1
Li Li3 1 0.9989 0.0010 0.9994 1
Cr Cr4 1 0.0021 0.2475 0.3747 1
Cr Cr5 1 0.2496 0.5011 0.1261 1
Cr Cr6 1 0.2497 0.9977 0.6252 1
Cr Cr7 1 0.4967 0.7550 0.8740 1
Cr Cr8 1 0.5029 0.2514 0.8760 1
Cr Cr9 1 0.7512 0.5028 0.1261 1
Cr Cr10 1 0.7526 0.0002 0.6250 1
Cr Cr11 1 0.9993 0.7519 0.3751 1
O O12 1 0.0049 0.2828 0.1303 1
O O13 1 0.2245 0.9980 0.3871 1
O O14 1 0.2295 0.5029 0.3545 1
O O15 1 0.2752 0.5029 0.8935 1
O O16 1 0.2840 0.9933 0.8713 1
O O17 1 0.4970 0.7257 0.1103 1
O O18 1 0.5059 0.2865 0.1179 1
O O19 1 0.5079 0.7672 0.6446 1
O O20 1 0.5086 0.2160 0.6356 1
O O21 1 0.7217 0.5117 0.8924 1
O O22 1 0.7269 0.9964 0.8598 1
O O23 1 0.7710 0.0024 0.3936 1
O O24 1 0.7715 0.4971 0.3534 1
O O25 1 0.9920 0.7792 0.6172 1
O O26 1 0.9964 0.7183 0.1310 1
O O27 1 0.9969 0.2227 0.6153 1
] | 0.633 | 0.023 | 0.2387 | 0.0295 |
MP | Ba6Lu2Al4O15 | data_[Ba12Lu4Al8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.8947]
_cell_length_b [5.9070]
_cell_length_c [18.3748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba6Lu2Al4O15]
_chemical_formula_sum '[Ba12 Lu4 Al8 O30]'
_cell_volume [856.5513]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0289 0.2529 0.0890 1
Ba Ba1 4 0.4988 0.2438 0.0804 1
Ba Ba2 2 0.0000 0.2791 0.7500 1
Ba Ba3 2 0.5000 0.3265 0.7500 1
Lu Lu4 4 0.2486 0.2561 0.9104 1
Al Al5 4 0.2215 0.2280 0.2685 1
Al Al6 4 0.2474 0.2477 0.5550 1
O O7 4 0.0520 0.2427 0.6037 1
O O8 4 0.2372 0.4934 0.4976 1
O O9 4 0.2382 0.0024 0.4958 1
O O10 4 0.2470 0.4537 0.3338 1
O O11 4 0.2670 0.0326 0.8135 1
O O12 4 0.3089 0.3126 0.1870 1
O O13 4 0.4623 0.2463 0.5912 1
O O14 2 0.0000 0.2103 0.2500 1
] | 3.854 | 0.0 | 0.6086 | 0.0 |
MP | CuSn(PO4)2 | data_[Cu2Sn2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [P2_1/m]
_cell_length_a [4.9573]
_cell_length_b [6.0951]
_cell_length_c [10.0558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CuSn(PO4)2]
_chemical_formula_sum '[Cu2 Sn2 P4 O16]'
_cell_volume [303.6727]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.1033 0.2500 0.7072 1
Sn Sn1 2 0.4618 0.2500 0.2180 1
P P2 2 0.0830 0.7500 0.5953 1
P P3 2 0.4106 0.7500 0.1018 1
O O4 4 0.2392 0.5567 0.6713 1
O O5 4 0.2756 0.5458 0.1685 1
O O6 2 0.1339 0.7500 0.4476 1
O O7 2 0.2213 0.2500 0.3797 1
O O8 2 0.2826 0.2500 0.8797 1
O O9 2 0.3255 0.7500 0.9512 1
] | 0.4 | 0.039 | 0.1766 | 0.0447 |
MP | Nd4Zr3TiO14 | data_[Nd12Zr9Ti3O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5645]
_cell_length_b [7.5645]
_cell_length_c [18.5258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd4Zr3TiO14]
_chemical_formula_sum '[Nd12 Zr9 Ti3 O42]'
_cell_volume [918.0593]
_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
[
Nd Nd0 9 0.0000 0.5000 0.0000 1
Nd Nd1 3 -0.0000 -0.0000 0.5000 1
Zr Zr2 9 0.0000 0.5000 0.5000 1
Ti Ti3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0515 0.5257 0.8646 1
O O5 18 0.0705 0.5353 0.6116 1
O O6 6 0.0000 0.0000 0.3740 1
] | 3.124 | 0.015 | 0.5579 | 0.021 |
MP | Na2TeH5SO10 | data_[Na8Te4H20S4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
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 [Cc]
_cell_length_a [5.4794]
_cell_length_b [10.3980]
_cell_length_c [15.3624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na2TeH5SO10]
_chemical_formula_sum '[Na8 Te4 H20 S4 O40]'
_cell_volume [873.0786]
_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 0.3396 0.2430 0.6193 1
Na Na1 4 0.4613 0.0741 0.8107 1
Te Te2 4 0.4958 0.5109 0.5022 1
H H3 4 0.0515 0.4918 0.9861 1
H H4 4 0.1827 0.1167 0.3764 1
H H5 4 0.3272 0.7349 0.5085 1
H H6 4 0.3426 0.9646 0.6142 1
H H7 4 0.4497 0.7063 0.9320 1
S S8 4 0.3877 0.2464 0.2484 1
O O9 4 0.0372 0.1786 0.9891 1
O O10 4 0.1367 0.2010 0.7463 1
O O11 4 0.1401 0.0255 0.3911 1
O O12 4 0.1720 0.4880 0.9396 1
O O13 4 0.2082 0.3257 0.1934 1
O O14 4 0.3024 0.7484 0.8400 1
O O15 4 0.3300 0.0196 0.5606 1
O O16 4 0.3614 0.4675 0.6098 1
O O17 4 0.3821 0.8893 0.7181 1
O O18 4 0.4942 0.3020 0.0198 1
] | 0.219 | 0.06 | 0.1156 | 0.0626 |
MP | CsBi2Br7 | data_[Cs2Bi4Br14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8163]
_cell_length_b [9.8403]
_cell_length_c [10.8441]
_cell_angle_alpha [75.9158]
_cell_angle_beta [83.5476]
_cell_angle_gamma [76.3028]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsBi2Br7]
_chemical_formula_sum '[Cs2 Bi4 Br14]'
_cell_volume [784.6587]
_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 0.3883 0.8594 0.3151 1
Bi Bi1 2 0.1287 0.3579 0.3750 1
Bi Bi2 2 0.3065 0.7053 0.9389 1
Br Br3 2 0.0330 0.2100 0.2073 1
Br Br4 2 0.1063 0.6526 0.1688 1
Br Br5 2 0.1322 0.1290 0.5681 1
Br Br6 2 0.2360 0.5145 0.5479 1
Br Br7 2 0.2709 0.9798 0.9473 1
Br Br8 2 0.3819 0.3757 0.9330 1
Br Br9 2 0.4970 0.2357 0.3247 1
] | 2.853 | 0.01 | 0.5364 | 0.0152 |
MP | CaMg14CoO16 | data_[Ca1Mg14Co1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5838]
_cell_length_b [8.5838]
_cell_length_c [4.3384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaMg14CoO16]
_chemical_formula_sum '[Ca1 Mg14 Co1 O16]'
_cell_volume [319.6644]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.2559 0.5000 1
Mg Mg2 4 0.2525 0.5000 0.5000 1
Mg Mg3 4 0.2530 0.2530 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Co Co5 1 0.5000 0.5000 0.0000 1
O O6 4 0.0000 0.2635 0.0000 1
O O7 4 0.2498 0.2498 0.5000 1
O O8 4 0.2511 0.5000 0.0000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 0.607 | 0.058 | 0.2325 | 0.061 |
MP | Sr2Al3FeO8 | data_[Sr4Al6Fe2O16]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3035]
_cell_length_b [9.0012]
_cell_length_c [8.5635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Sr2Al3FeO8]
_chemical_formula_sum '[Sr4 Al6 Fe2 O16]'
_cell_volume [407.8385]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.2006 0.9861 0.0295 1
Sr Sr1 2 0.2507 0.9966 0.4859 1
Al Al2 2 0.1989 0.6627 0.3242 1
Al Al3 2 0.2199 0.6715 0.7095 1
Al Al4 2 0.2738 0.3379 0.2050 1
Fe Fe5 2 0.2894 0.3260 0.8072 1
O O6 2 0.0546 0.7951 0.8265 1
O O7 2 0.0934 0.4908 0.7341 1
O O8 2 0.0944 0.1497 0.7896 1
O O9 2 0.1185 0.7173 0.5140 1
O O10 2 0.3464 0.4872 0.3362 1
O O11 2 0.3609 0.3905 0.0160 1
O O12 2 0.3862 0.8141 0.2678 1
O O13 2 0.4439 0.1735 0.2654 1
] | 3.404 | 0.013 | 0.5785 | 0.0188 |
MP | GdOF | data_[Gd2O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9256]
_cell_length_b [3.9256]
_cell_length_c [5.6007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [GdOF]
_chemical_formula_sum '[Gd2 O2 F2]'
_cell_volume [86.3095]
_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
[
Gd Gd0 2 0.0000 0.5000 0.7117 1
O O1 2 0.0000 0.0000 0.5000 1
F F2 2 0.0000 0.0000 0.0000 1
] | 3.201 | 0.01 | 0.5637 | 0.0152 |
MP | MnAl2O4 | data_[Mn8Al16O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.3061]
_cell_length_b [8.3061]
_cell_length_c [8.3061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [MnAl2O4]
_chemical_formula_sum '[Mn8 Al16 O32]'
_cell_volume [573.0468]
_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 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1083 0.1083 0.3917 1
] | 2.658 | 0.0 | 0.5198 | 0.0 |
MP | Cs6Cl4O | data_[Cs36Cl24O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.5727]
_cell_length_b [13.5727]
_cell_length_c [16.9488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs6Cl4O]
_chemical_formula_sum '[Cs36 Cl24 O6]'
_cell_volume [2703.9776]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 36 0.0327 0.1870 0.4010 1
Cl Cl1 18 0.0000 0.3822 0.2500 1
Cl Cl2 6 0.0000 0.0000 0.2500 1
O O3 6 0.0000 0.0000 0.0000 1
] | 1.993 | 0.0 | 0.4544 | 0.0 |
MP | Li2Fe2(MoO4)3 | data_[Li8Fe8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [10.7351]
_cell_length_b [5.2325]
_cell_length_c [20.9737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2Fe2(MoO4)3]
_chemical_formula_sum '[Li8 Fe8 Mo12 O48]'
_cell_volume [1012.4401]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0476 0.4974 0.9713 1
Li Li1 2 0.0480 0.4969 0.3008 1
Li Li2 2 0.5000 0.1443 0.7492 1
Li Li3 2 0.9507 0.0051 0.7006 1
Fe Fe4 2 0.3947 0.4988 0.4724 1
Fe Fe5 2 0.5015 0.3522 0.2504 1
Fe Fe6 2 0.6025 0.0015 0.5279 1
Fe Fe7 2 0.9560 0.0014 0.0265 1
Mo Mo8 2 0.1283 0.4722 0.6561 1
Mo Mo9 2 0.3073 0.0311 0.0583 1
Mo Mo10 2 0.3159 0.0303 0.3432 1
Mo Mo11 2 0.6850 0.4688 0.6568 1
Mo Mo12 2 0.6933 0.4687 0.9419 1
Mo Mo13 2 0.8709 0.0274 0.3436 1
O O14 2 0.0123 0.1887 0.6255 1
O O15 2 0.0842 0.3319 0.0765 1
O O16 2 0.0892 0.3345 0.2133 1
O O17 2 0.1538 0.1620 0.5386 1
O O18 2 0.1642 0.1656 0.7871 1
O O19 2 0.2497 0.3075 0.9978 1
O O20 2 0.2615 0.3113 0.3742 1
O O21 2 0.3207 0.4017 0.7051 1
O O22 2 0.4048 0.1121 0.1547 1
O O23 2 0.4095 0.1068 0.2953 1
O O24 2 0.4236 0.1664 0.5381 1
O O25 2 0.4355 0.1639 0.9255 1
O O26 2 0.5660 0.3370 0.0745 1
O O27 2 0.5775 0.3349 0.4621 1
O O28 2 0.5901 0.3982 0.7046 1
O O29 2 0.5950 0.3951 0.8453 1
O O30 2 0.6792 0.1096 0.2949 1
O O31 2 0.7392 0.1872 0.6257 1
O O32 2 0.7528 0.1870 0.0032 1
O O33 2 0.8361 0.3341 0.2121 1
O O34 2 0.8442 0.3329 0.4624 1
O O35 2 0.9103 0.1674 0.7861 1
O O36 2 0.9132 0.1617 0.9255 1
O O37 2 0.9855 0.3022 0.3728 1
] | 2.505 | 0.006 | 0.506 | 0.0101 |
MP | NdBiO4 | data_[Nd4Bi4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4479]
_cell_length_b [11.5286]
_cell_length_c [5.3857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.2017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NdBiO4]
_chemical_formula_sum '[Nd4 Bi4 O16]'
_cell_volume [353.1943]
_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 0.0000 0.1366 0.7500 1
Bi Bi1 4 0.0000 0.4004 0.2500 1
O O2 8 0.1678 0.2841 0.1664 1
O O3 8 0.2405 0.4728 0.7289 1
] | 0.58 | 0.0 | 0.2258 | 0.0 |
MP | MnBP(HO3)2 | data_[Mn6B6P6H12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [7.6972]
_cell_length_b [7.6972]
_cell_length_c [12.9677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [MnBP(HO3)2]
_chemical_formula_sum '[Mn6 B6 P6 H12 O36]'
_cell_volume [665.3605]
_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
[
Mn Mn0 3 0.0000 0.7457 0.8333 1
Mn Mn1 3 0.0000 0.8773 0.3333 1
B B2 6 0.2424 0.6872 0.2059 1
P P3 6 0.0805 0.7505 0.5681 1
H H4 6 0.0472 0.4186 0.9521 1
H H5 6 0.2816 0.6869 0.7391 1
O O6 6 0.0182 0.7914 0.9998 1
O O7 6 0.0527 0.5908 0.1466 1
O O8 6 0.0838 0.2078 0.1563 1
O O9 6 0.1702 0.4128 0.9472 1
O O10 6 0.2119 0.6309 0.8051 1
O O11 6 0.2444 0.5226 0.2691 1
] | 4.161 | 0.006 | 0.6275 | 0.0101 |
MP | MgB4 | data_[Mg4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4879]
_cell_length_b [4.3973]
_cell_length_c [7.4238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgB4]
_chemical_formula_sum '[Mg4 B16]'
_cell_volume [179.1520]
_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
[
Mg Mg0 4 0.0455 0.2500 0.8622 1
B B1 8 0.1323 0.0580 0.5632 1
B B2 4 0.0532 0.2500 0.3529 1
B B3 4 0.2223 0.2500 0.1536 1
] | 0.364 | 0.0 | 0.1656 | 0.0 |
MP | Li2VF4 | data_[Li4V2F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.2609]
_cell_length_b [3.1927]
_cell_length_c [10.6832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li2VF4]
_chemical_formula_sum '[Li4 V2 F8]'
_cell_volume [163.3322]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1644 0.0791 0.9255 1
V V1 2 0.5000 0.4347 0.2500 1
F F2 4 0.2446 0.0585 0.6233 1
F F3 4 0.2684 0.4195 0.3688 1
] | 2.669 | 0.036 | 0.5207 | 0.042 |
MP | TiO2 | data_[Ti3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [5.3314]
_cell_length_b [5.3314]
_cell_length_c [3.1316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti3 O6]'
_cell_volume [77.0874]
_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
[
Ti Ti0 2 0.3333 0.6667 0.5000 1
Ti Ti1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.2626 0.5000 1
O O3 3 0.0000 0.6018 0.0000 1
] | 0.888 | 0.333 | 0.2938 | 0.2246 |
MP | Na3Sr4Cr5F26 | data_[Na12Sr16Cr20F104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5880]
_cell_length_b [10.8455]
_cell_length_c [28.0744]
_cell_angle_alpha [86.0798]
_cell_angle_beta [82.2685]
_cell_angle_gamma [69.5460]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Sr4Cr5F26]
_chemical_formula_sum '[Na12 Sr16 Cr20 F104]'
_cell_volume [2144.4961]
_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 1 0.2553 0.4948 0.4980 1
Na Na1 1 0.2563 0.9978 0.9968 1
Na Na2 1 0.3747 0.3728 0.3739 1
Na Na3 1 0.3835 0.8727 0.8733 1
Na Na4 1 0.4987 0.2479 0.2492 1
Na Na5 1 0.5069 0.7501 0.7500 1
Na Na6 1 0.6141 0.1286 0.1264 1
Na Na7 1 0.6369 0.6263 0.6263 1
Na Na8 1 0.7460 0.0066 0.0032 1
Na Na9 1 0.7513 0.5026 0.5015 1
Na Na10 1 0.9973 0.7505 0.7490 1
Na Na11 1 0.9987 0.2501 0.2505 1
Sr Sr12 1 0.0782 0.7426 0.0934 1
Sr Sr13 1 0.0945 0.6354 0.2537 1
Sr Sr14 1 0.1865 0.1333 0.4937 1
Sr Sr15 1 0.2045 0.0257 0.6502 1
Sr Sr16 1 0.3115 0.3658 0.0061 1
Sr Sr17 1 0.3800 0.4737 0.8495 1
Sr Sr18 1 0.4115 0.7605 0.4068 1
Sr Sr19 1 0.4869 0.8634 0.2470 1
Sr Sr20 1 0.5097 0.1379 0.7542 1
Sr Sr21 1 0.5876 0.2383 0.5934 1
Sr Sr22 1 0.6175 0.5268 0.1503 1
Sr Sr23 1 0.6850 0.6347 0.9936 1
Sr Sr24 1 0.7971 0.9747 0.3497 1
Sr Sr25 1 0.8148 0.8650 0.5065 1
Sr Sr26 1 0.9043 0.3640 0.7462 1
Sr Sr27 1 0.9223 0.2610 0.9068 1
Cr Cr28 1 0.0020 0.6694 0.3990 1
Cr Cr29 1 0.0935 0.0326 0.7794 1
Cr Cr30 1 0.1351 0.1127 0.1129 1
Cr Cr31 1 0.1398 0.6124 0.6130 1
Cr Cr32 1 0.2052 0.6982 0.9652 1
Cr Cr33 1 0.2077 0.4129 0.1569 1
Cr Cr34 1 0.2800 0.0871 0.3430 1
Cr Cr35 1 0.3721 0.8005 0.5343 1
Cr Cr36 1 0.4093 0.4678 0.7202 1
Cr Cr37 1 0.4301 0.1681 0.8998 1
Cr Cr38 1 0.5702 0.8334 0.1011 1
Cr Cr39 1 0.5896 0.5325 0.2797 1
Cr Cr40 1 0.6326 0.1981 0.4658 1
Cr Cr41 1 0.7215 0.9123 0.6572 1
Cr Cr42 1 0.7890 0.5873 0.8432 1
Cr Cr43 1 0.7943 0.3006 0.0343 1
Cr Cr44 1 0.8622 0.3875 0.3871 1
Cr Cr45 1 0.8634 0.8877 0.8876 1
Cr Cr46 1 0.9042 0.9680 0.2206 1
Cr Cr47 1 0.9978 0.3321 0.6001 1
F F48 1 0.0003 0.5093 0.3685 1
F F49 1 0.0074 0.9162 0.8255 1
F F50 1 0.0212 0.6647 0.5565 1
F F51 1 0.0268 0.1776 0.8218 1
F F52 1 0.0284 0.6095 0.9862 1
F F53 1 0.0328 0.8256 0.4207 1
F F54 1 0.0500 0.8460 0.0043 1
F F55 1 0.0555 0.4984 0.8419 1
F F56 1 0.0583 0.7290 0.3337 1
F F57 1 0.0724 0.3732 0.5344 1
F F58 1 0.0754 0.2586 0.3476 1
F F59 1 0.0991 0.9735 0.0833 1
F F60 1 0.1041 0.9980 0.3416 1
F F61 1 0.1102 0.7645 0.9020 1
F F62 1 0.1298 0.8889 0.5120 1
F F63 1 0.1509 0.8869 0.2425 1
F F64 1 0.1696 0.8946 0.7316 1
F F65 1 0.1779 0.3899 0.2276 1
F F66 1 0.1815 0.2414 0.1519 1
F F67 1 0.1887 0.1386 0.7310 1
F F68 1 0.2211 0.3862 0.7415 1
F F69 1 0.2218 0.3236 0.9221 1
F F70 1 0.2303 0.4520 0.0890 1
F F71 1 0.2404 0.5783 0.1658 1
F F72 1 0.2505 0.5846 0.6749 1
F F73 1 0.2521 0.0745 0.9095 1
F F74 1 0.2574 0.1615 0.0555 1
F F75 1 0.2588 0.2285 0.6076 1
F F76 1 0.2643 0.5767 0.4084 1
F F77 1 0.2739 0.0475 0.4109 1
F F78 1 0.2764 0.7359 0.5975 1
F F79 1 0.2986 0.1080 0.2723 1
F F80 1 0.3007 0.6063 0.7678 1
F F81 1 0.3326 0.9610 0.5674 1
F F82 1 0.3336 0.6240 0.0208 1
F F83 1 0.3416 0.4730 0.5823 1
F F84 1 0.3515 0.9610 0.7970 1
F F85 1 0.3582 0.5365 0.9327 1
F F86 1 0.3740 0.2287 0.8349 1
F F87 1 0.3759 0.2808 0.4493 1
F F88 1 0.3793 0.9943 0.1313 1
F F89 1 0.3883 0.4590 0.2971 1
F F90 1 0.3917 0.7844 0.9493 1
F F91 1 0.4027 0.7316 0.1084 1
F F92 1 0.4072 0.6521 0.4951 1
F F93 1 0.4363 0.6407 0.2318 1
F F94 1 0.4724 0.1709 0.3398 1
F F95 1 0.4735 0.6779 0.3222 1
F F96 1 0.4770 0.1294 0.9658 1
F F97 1 0.4806 0.8746 0.4786 1
F F98 1 0.4817 0.3310 0.1594 1
F F99 1 0.4882 0.9223 0.3339 1
F F100 1 0.5132 0.0771 0.6659 1
F F101 1 0.5150 0.6682 0.8397 1
F F102 1 0.5224 0.3223 0.6777 1
F F103 1 0.5260 0.8699 0.0348 1
F F104 1 0.5271 0.1222 0.5215 1
F F105 1 0.5281 0.8286 0.6612 1
F F106 1 0.5607 0.3617 0.7687 1
F F107 1 0.5949 0.3471 0.5048 1
F F108 1 0.5951 0.2714 0.8923 1
F F109 1 0.6053 0.2162 0.0498 1
F F110 1 0.6149 0.5378 0.7028 1
F F111 1 0.6205 0.0082 0.8695 1
F F112 1 0.6217 0.7741 0.1664 1
F F113 1 0.6279 0.7179 0.5511 1
F F114 1 0.6403 0.4608 0.0676 1
F F115 1 0.6462 0.0411 0.2033 1
F F116 1 0.6580 0.5260 0.4171 1
F F117 1 0.6701 0.3759 0.9784 1
F F118 1 0.6742 0.0372 0.4329 1
F F119 1 0.6977 0.3951 0.2316 1
F F120 1 0.7037 0.8938 0.7280 1
F F121 1 0.7278 0.9504 0.5893 1
F F122 1 0.7283 0.2622 0.4026 1
F F123 1 0.7361 0.4248 0.5904 1
F F124 1 0.7396 0.8369 0.9443 1
F F125 1 0.7407 0.7722 0.3918 1
F F126 1 0.7461 0.4165 0.3257 1
F F127 1 0.7481 0.9269 0.0914 1
F F128 1 0.7583 0.4214 0.8342 1
F F129 1 0.7679 0.5481 0.9111 1
F F130 1 0.7776 0.6763 0.0796 1
F F131 1 0.7787 0.6126 0.2581 1
F F132 1 0.8100 0.7607 0.8489 1
F F133 1 0.8104 0.8602 0.2684 1
F F134 1 0.8205 0.6102 0.7726 1
F F135 1 0.8274 0.1071 0.2682 1
F F136 1 0.8460 0.1174 0.7578 1
F F137 1 0.8767 0.1108 0.4867 1
F F138 1 0.8884 0.2345 0.0979 1
F F139 1 0.8968 0.0272 0.9179 1
F F140 1 0.8990 0.0002 0.6580 1
F F141 1 0.9248 0.7403 0.6525 1
F F142 1 0.9283 0.6316 0.4651 1
F F143 1 0.9403 0.2719 0.6651 1
F F144 1 0.9409 0.4983 0.1586 1
F F145 1 0.9501 0.1530 0.9953 1
F F146 1 0.9688 0.1762 0.5774 1
F F147 1 0.9707 0.3889 0.0128 1
F F148 1 0.9734 0.8225 0.1783 1
F F149 1 0.9783 0.3379 0.4441 1
F F150 1 0.9928 0.0834 0.1750 1
F F151 1 0.9998 0.4912 0.6312 1
] | 3.285 | 0.009 | 0.5699 | 0.014 |
MP | GaP(H2O3)2 | data_[Ga8P8H32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.6891]
_cell_length_b [9.8345]
_cell_length_c [10.1345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [GaP(H2O3)2]
_chemical_formula_sum '[Ga8 P8 H32 O48]'
_cell_volume [866.0249]
_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
[
Ga Ga0 8 0.1520 0.1713 0.1324 1
P P1 8 0.0299 0.6441 0.6488 1
H H2 8 0.1455 0.5728 0.9670 1
H H3 8 0.1628 0.5817 0.3226 1
H H4 8 0.1902 0.1748 0.3769 1
H H5 8 0.2065 0.0414 0.5701 1
O O6 8 0.0038 0.2037 0.7133 1
O O7 8 0.0063 0.0126 0.1449 1
O O8 8 0.0825 0.2123 0.9519 1
O O9 8 0.1712 0.5563 0.0597 1
O O10 8 0.2011 0.6724 0.6112 1
O O11 8 0.2264 0.1076 0.3089 1
] | 4.599 | 0.027 | 0.6523 | 0.0335 |
MP | Na3MoO4F | data_[Na12Mo4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6647]
_cell_length_b [7.6120]
_cell_length_c [13.0421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na3MoO4F]
_chemical_formula_sum '[Na12 Mo4 O16 F4]'
_cell_volume [562.3746]
_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 0.2300 0.5396 0.3206 1
Na Na1 4 0.2270 0.2500 0.6073 1
Mo Mo2 4 0.2093 0.2500 0.0840 1
O O3 8 0.1894 0.5576 0.6506 1
O O4 4 0.1095 0.7500 0.9211 1
O O5 4 0.1758 0.7500 0.4558 1
F F6 4 0.0021 0.2500 0.7672 1
] | 4.535 | 0.0 | 0.6488 | 0.0 |
MP | ReCSN2Cl3O2 | data_[Re4C4S4N8Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.0751]
_cell_length_b [7.9725]
_cell_length_c [13.2261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [ReCSN2Cl3O2]
_chemical_formula_sum '[Re4 C4 S4 N8 Cl12 O8]'
_cell_volume [1167.8061]
_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
[
Re Re0 4 0.1730 0.1806 0.2417 1
C C1 4 0.0630 0.6983 0.0183 1
S S2 4 0.0502 0.4937 0.8542 1
N N3 4 0.0536 0.7624 0.0992 1
N N4 4 0.0743 0.6361 0.9302 1
Cl Cl5 4 0.0867 0.9491 0.3204 1
Cl Cl6 4 0.2073 0.9968 0.6559 1
Cl Cl7 4 0.2220 0.3916 0.6566 1
O O8 4 0.0371 0.2501 0.1951 1
O O9 4 0.2110 0.2679 0.3567 1
] | 0.359 | 0.429 | 0.164 | 0.2671 |
MP | Li4VCo3O8 | data_[Li4V1Co3O8]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1061]
_cell_length_b [5.5772]
_cell_length_c [6.4860]
_cell_angle_alpha [90.2350]
_cell_angle_beta [90.2438]
_cell_angle_gamma [90.0674]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4VCo3O8]
_chemical_formula_sum '[Li4 V1 Co3 O8]'
_cell_volume [184.7004]
_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 0.0107 0.0878 0.3830 1
Li Li1 1 0.0110 0.5708 0.1260 1
Li Li2 1 0.4971 0.9025 0.6238 1
Li Li3 1 0.4974 0.4252 0.8690 1
V V4 1 0.4982 0.9189 0.1251 1
Co Co5 1 0.0039 0.5828 0.6276 1
Co Co6 1 0.0079 0.0867 0.8626 1
Co Co7 1 0.4958 0.4243 0.3826 1
O O8 1 0.1072 0.9049 0.6233 1
O O9 1 0.1116 0.4161 0.8662 1
O O10 1 0.1168 0.4227 0.3858 1
O O11 1 0.1547 0.9225 0.1199 1
O O12 1 0.6059 0.0757 0.3455 1
O O13 1 0.6074 0.6198 0.1313 1
O O14 1 0.6149 0.0643 0.9035 1
O O15 1 0.6331 0.5750 0.6248 1
] | 1.427 | 0.086 | 0.3834 | 0.0827 |
MP | Cs2NaInH6 | data_[Cs8Na4In4H24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9272]
_cell_length_b [8.9272]
_cell_length_c [8.9272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaInH6]
_chemical_formula_sum '[Cs8 Na4 In4 H24]'
_cell_volume [711.4604]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
H H3 24 0.0000 0.0000 0.2240 1
] | 1.256 | 0.0 | 0.3579 | 0.0 |
MP | AlH16(C3O7)2 | data_[Al16H256C96O224]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [15.5956]
_cell_length_b [15.5956]
_cell_length_c [23.0679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [AlH16(C3O7)2]
_chemical_formula_sum '[Al16 H256 C96 O224]'
_cell_volume [5610.6644]
_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
[
Al Al0 16 0.1685 0.7500 0.8750 1
H H1 32 0.0065 0.2475 0.7287 1
H H2 32 0.0067 0.2000 0.3689 1
H H3 32 0.0354 0.1734 0.5552 1
H H4 32 0.0861 0.1386 0.1327 1
H H5 32 0.1091 0.2091 0.1816 1
H H6 32 0.1204 0.7114 0.7705 1
H H7 32 0.1684 0.1993 0.8746 1
H H8 32 0.1733 0.7194 0.2178 1
C C9 32 0.0305 0.5332 0.5530 1
C C10 32 0.0592 0.0743 0.6406 1
C C11 16 0.0634 0.0634 0.7500 1
C C12 16 0.1319 0.1319 0.7500 1
O O13 32 0.0020 0.1040 0.6069 1
O O14 32 0.0496 0.2243 0.5302 1
O O15 32 0.0791 0.6394 0.3807 1
O O16 32 0.1096 0.7067 0.5157 1
O O17 32 0.1356 0.1666 0.1539 1
O O18 32 0.1699 0.7081 0.7984 1
O O19 16 0.0463 0.2500 0.3750 1
O O20 16 0.2077 0.2500 0.8750 1
] | 3.386 | 0.046 | 0.5772 | 0.0509 |
MP | LiTiCrSO8 | data_[Li3Ti3Cr3S3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5710]
_cell_length_b [8.6473]
_cell_length_c [9.0782]
_cell_angle_alpha [62.6451]
_cell_angle_beta [63.0893]
_cell_angle_gamma [60.4839]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiTiCrSO8]
_chemical_formula_sum '[Li3 Ti3 Cr3 S3 O24]'
_cell_volume [497.2732]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1638 0.1460 0.5588 1
Li Li1 1 0.4120 0.7831 0.6258 1
Li Li2 1 0.7755 0.1673 0.6380 1
Ti Ti3 1 0.3539 0.3620 0.9320 1
Ti Ti4 1 0.6434 0.6380 0.0721 1
Ti Ti5 1 0.8504 0.8495 0.4327 1
Cr Cr6 1 0.2555 0.5337 0.2591 1
Cr Cr7 1 0.7527 0.4673 0.7414 1
Cr Cr8 1 0.9667 0.2495 0.2552 1
S S9 1 0.0300 0.7462 0.7471 1
S S10 1 0.4722 0.0326 0.7493 1
S S11 1 0.5377 0.9632 0.2465 1
O O12 1 0.0052 0.7144 0.6115 1
O O13 1 0.0083 0.9412 0.7001 1
O O14 1 0.0186 0.6879 0.3103 1
O O15 1 0.1362 0.2975 0.0633 1
O O16 1 0.2297 0.6233 0.7563 1
O O17 1 0.2961 0.3312 0.4023 1
O O18 1 0.3079 0.4941 0.0607 1
O O19 1 0.3537 0.9950 0.7035 1
O O20 1 0.3664 0.9624 0.3936 1
O O21 1 0.3826 0.2206 0.7710 1
O O22 1 0.3968 0.6445 0.2158 1
O O23 1 0.4990 0.1168 0.0865 1
O O24 1 0.5126 0.8911 0.9133 1
O O25 1 0.6009 0.3645 0.7688 1
O O26 1 0.6340 0.7823 0.2102 1
O O27 1 0.6578 0.0269 0.6079 1
O O28 1 0.6700 0.9914 0.2901 1
O O29 1 0.6787 0.5155 0.9360 1
O O30 1 0.6949 0.6875 0.5909 1
O O31 1 0.7527 0.4169 0.2228 1
O O32 1 0.8982 0.6889 0.9179 1
O O33 1 0.9569 0.0305 0.3106 1
O O34 1 0.9645 0.3158 0.7143 1
O O35 1 0.9669 0.2723 0.4253 1
] | 0.927 | 0.083 | 0.3013 | 0.0805 |
MP | LiCr(PO3)5 | data_[Li2Cr2P10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.2627]
_cell_length_b [9.6993]
_cell_length_c [13.1271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiCr(PO3)5]
_chemical_formula_sum '[Li2 Cr2 P10 O30]'
_cell_volume [632.4536]
_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 0.0507 0.3925 0.9327 1
Cr Cr1 2 0.0113 0.0035 0.5044 1
P P2 2 0.0116 0.0168 0.2542 1
P P3 2 0.4284 0.1780 0.4193 1
P P4 2 0.4668 0.4722 0.3565 1
P P5 2 0.5251 0.4696 0.1401 1
P P6 2 0.5955 0.1759 0.0884 1
O O7 2 0.0480 0.0603 0.6603 1
O O8 2 0.2504 0.4949 0.0611 1
O O9 2 0.2559 0.4175 0.8375 1
O O10 2 0.2662 0.1184 0.2999 1
O O11 2 0.2963 0.1519 0.0619 1
O O12 2 0.2996 0.1307 0.5003 1
O O13 2 0.3586 0.3370 0.4005 1
O O14 2 0.4891 0.4066 0.2473 1
O O15 2 0.6601 0.3361 0.1039 1
O O16 2 0.7157 0.4108 0.6602 1
O O17 2 0.7248 0.1523 0.4433 1
O O18 2 0.7250 0.1283 0.0075 1
O O19 2 0.7430 0.4897 0.9272 1
O O20 2 0.7552 0.1189 0.2078 1
O O21 2 0.9726 0.0592 0.8485 1
] | 0.133 | 0.064 | 0.0799 | 0.0659 |
MP | PtC4S2(BrO)2 | data_[Pt4C16S8Br8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0184]
_cell_length_b [10.9261]
_cell_length_c [16.5025]
_cell_angle_alpha [71.6065]
_cell_angle_beta [88.7549]
_cell_angle_gamma [68.0481]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PtC4S2(BrO)2]
_chemical_formula_sum '[Pt4 C16 S8 Br8 O8]'
_cell_volume [1580.2988]
_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
[
Pt Pt0 2 0.0427 0.7993 0.4897 1
Pt Pt1 2 0.4353 0.7547 0.9699 1
C C2 2 0.0419 0.7985 0.3015 1
C C3 2 0.2352 0.3009 0.9312 1
C C4 2 0.2443 0.1417 0.1726 1
C C5 2 0.2608 0.0784 0.6240 1
C C6 2 0.2678 0.1967 0.0956 1
C C7 2 0.3281 0.9877 0.6925 1
C C8 2 0.3781 0.4424 0.4301 1
C C9 2 0.4076 0.7913 0.8546 1
S S10 2 0.0759 0.8966 0.3449 1
S S11 2 0.1816 0.1955 0.5309 1
S S12 2 0.3112 0.3127 0.0251 1
S S13 2 0.4543 0.9049 0.7752 1
Br Br14 2 0.0228 0.6963 0.6419 1
Br Br15 2 0.2420 0.8392 0.0507 1
Br Br16 2 0.2695 0.8131 0.5275 1
Br Br17 2 0.3536 0.2954 0.8427 1
O O18 2 0.0178 0.7309 0.2660 1
O O19 2 0.2246 0.0839 0.2432 1
O O20 2 0.2332 0.4615 0.0149 1
O O21 2 0.3591 0.4609 0.4945 1
] | 0.249 | 0.879 | 0.1268 | 0.4211 |
MP | Sr2NbInO6 | data_[Sr8Nb4In4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2786]
_cell_length_b [8.2786]
_cell_length_c [8.2786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2NbInO6]
_chemical_formula_sum '[Sr8 Nb4 In4 O24]'
_cell_volume [567.3835]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Nb Nb1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2417 1
] | 3.43 | 0.048 | 0.5803 | 0.0526 |
MP | Li3Mn(OF)2 | data_[Li6Mn2O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.8089]
_cell_length_b [8.8828]
_cell_length_c [2.8520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li3Mn(OF)2]
_chemical_formula_sum '[Li6 Mn2 O4 F4]'
_cell_volume [147.1621]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.5000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.5000 0.0000 1
O O3 4 0.2271 0.5000 0.5000 1
F F4 4 0.0000 0.2398 0.0000 1
] | 2.453 | 0.024 | 0.5012 | 0.0305 |
MP | RbAlBr4 | data_[Rb4Al4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2338]
_cell_length_b [7.6696]
_cell_length_c [10.0451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbAlBr4]
_chemical_formula_sum '[Rb4 Al4 Br16]'
_cell_volume [942.5116]
_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 0.1847 0.2500 0.6599 1
Al Al1 4 0.0625 0.2500 0.1888 1
Br Br2 8 0.0829 0.0042 0.3251 1
Br Br3 4 0.1117 0.7500 0.9012 1
Br Br4 4 0.2031 0.2500 0.0334 1
] | 4.093 | 0.0 | 0.6234 | 0.0 |
MP | Li3Cr5O8 | data_[Li6Cr10O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5741]
_cell_length_b [5.9982]
_cell_length_c [6.0603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Cr5O8]
_chemical_formula_sum '[Li6 Cr10 O16]'
_cell_volume [316.1786]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Cr Cr2 4 0.2500 0.2500 0.5000 1
Cr Cr3 2 0.0000 0.0000 0.5000 1
Cr Cr4 2 0.0000 0.5000 0.0000 1
Cr Cr5 2 0.0000 0.5000 0.5000 1
O O6 8 0.0132 0.2520 0.2804 1
O O7 4 0.2337 0.5000 0.2541 1
O O8 4 0.2380 0.5000 0.7204 1
] | 0.573 | 0.07 | 0.224 | 0.0706 |
MP | AuXe2F17 | data_[Au4Xe8F68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3034]
_cell_length_b [8.8537]
_cell_length_c [16.1971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AuXe2F17]
_chemical_formula_sum '[Au4 Xe8 F68]'
_cell_volume [1334.1477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Au Au0 4 0.1568 0.2500 0.0225 1
Xe Xe1 4 0.2019 0.2500 0.3825 1
Xe Xe2 4 0.2094 0.7500 0.1615 1
F F3 8 0.0671 0.0910 0.4198 1
F F4 8 0.0801 0.5870 0.2042 1
F F5 8 0.1384 0.0941 0.6557 1
F F6 8 0.1585 0.0296 0.0226 1
F F7 8 0.2023 0.5890 0.8156 1
F F8 4 0.0208 0.7500 0.9101 1
F F9 4 0.0411 0.2500 0.9201 1
F F10 4 0.0720 0.2500 0.2862 1
F F11 4 0.1689 0.7500 0.4580 1
F F12 4 0.2278 0.2500 0.5243 1
F F13 4 0.2294 0.7500 0.6223 1
F F14 4 0.2320 0.2500 0.7788 1
] | 1.339 | 0.0 | 0.3706 | 0.0 |
MP | YRhO3 | data_[Y4Rh4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8056]
_cell_length_b [7.6775]
_cell_length_c [5.2999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YRhO3]
_chemical_formula_sum '[Y4 Rh4 O12]'
_cell_volume [236.2325]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0834 0.7500 0.5303 1
Rh Rh1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1913 0.0638 0.3212 1
O O3 4 0.0532 0.2500 0.8652 1
] | 0.0 | 0.0 | 0.0 | 0.0 |
MP | NiAg(PO3)3 | data_[Ni8Ag8P24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [14.0624]
_cell_length_b [10.8634]
_cell_length_c [10.0493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [NiAg(PO3)3]
_chemical_formula_sum '[Ni8 Ag8 P24 O72]'
_cell_volume [1535.1941]
_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 4 0.0000 0.0000 0.0000 1
Ni Ni1 4 0.2500 0.5000 0.0309 1
Ag Ag2 8 0.1231 0.2485 0.9758 1
P P3 8 0.1015 0.4698 0.2856 1
P P4 8 0.1265 0.2508 0.4511 1
P P5 8 0.1482 0.0458 0.2620 1
O O6 8 0.0553 0.1738 0.5252 1
O O7 8 0.0658 0.3474 0.3635 1
O O8 8 0.0921 0.0822 0.1408 1
O O9 8 0.1060 0.0438 0.8598 1
O O10 8 0.1510 0.4451 0.8820 1
O O11 8 0.1514 0.4325 0.1608 1
O O12 8 0.1810 0.1694 0.3400 1
O O13 8 0.2023 0.3182 0.5266 1
O O14 4 0.0000 0.4697 0.7500 1
O O15 4 0.2500 0.0000 0.2087 1
] | 3.209 | 0.007 | 0.5643 | 0.0115 |
MP | YTiNbO6 | data_[Y4Ti4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2460]
_cell_length_b [14.7851]
_cell_length_c [5.6400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YTiNbO6]
_chemical_formula_sum '[Y4 Ti4 Nb4 O24]'
_cell_volume [437.4236]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2554 0.5005 0.2622 1
Ti Ti1 4 0.3160 0.1634 0.3121 1
Nb Nb2 4 0.1768 0.6693 0.8148 1
O O3 4 0.0380 0.0922 0.4346 1
O O4 4 0.0820 0.5849 0.5874 1
O O5 4 0.1421 0.2426 0.6416 1
O O6 4 0.3577 0.7396 0.1397 1
O O7 4 0.4158 0.0866 0.0888 1
O O8 4 0.4630 0.5918 0.9426 1
] | 3.168 | 0.015 | 0.5612 | 0.021 |
MP | ZnBi4(PO6)2 | data_[Zn32Bi128P64O384]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [33.8913]
_cell_length_b [10.9651]
_cell_length_c [28.1313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnBi4(PO6)2]
_chemical_formula_sum '[Zn32 Bi128 P64 O384]'
_cell_volume [8902.6126]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0724 0.1607 0.4532 1
Zn Zn1 8 0.1221 0.2232 0.0029 1
Zn Zn2 8 0.1243 0.4602 0.4965 1
Zn Zn3 8 0.1891 0.1161 0.5478 1
Bi Bi4 8 0.0207 0.3796 0.6946 1
Bi Bi5 8 0.0231 0.1170 0.1994 1
Bi Bi6 8 0.0460 0.3514 0.5706 1
Bi Bi7 8 0.0500 0.1224 0.0758 1
Bi Bi8 8 0.0618 0.1388 0.8017 1
Bi Bi9 8 0.0625 0.3741 0.3004 1
Bi Bi10 8 0.0956 0.3432 0.1934 1
Bi Bi11 8 0.0970 0.1567 0.6895 1
Bi Bi12 8 0.1490 0.3957 0.8004 1
Bi Bi13 8 0.1533 0.0843 0.3070 1
Bi Bi14 8 0.1861 0.8771 0.6975 1
Bi Bi15 8 0.1877 0.3906 0.6943 1
Bi Bi16 8 0.2008 0.4046 0.4283 1
Bi Bi17 8 0.2063 0.1316 0.9275 1
Bi Bi18 8 0.2254 0.3704 0.2992 1
Bi Bi19 8 0.2270 0.1372 0.7990 1
P P20 8 0.0159 0.3890 0.4218 1
P P21 8 0.0183 0.0991 0.9188 1
P P22 8 0.1254 0.1207 0.5918 1
P P23 8 0.1269 0.1340 0.4081 1
P P24 8 0.1271 0.3872 0.0944 1
P P25 8 0.1309 0.3662 0.9079 1
P P26 8 0.2242 0.1422 0.0844 1
P P27 8 0.2305 0.3676 0.5813 1
O O28 8 0.0037 0.3732 0.1416 1
O O29 8 0.0086 0.3029 0.0578 1
O O30 8 0.0104 0.1387 0.8617 1
O O31 8 0.0132 0.4770 0.9368 1
O O32 8 0.0176 0.0466 0.4200 1
O O33 8 0.0243 0.1369 0.5765 1
O O34 8 0.0622 0.1459 0.9712 1
O O35 8 0.0665 0.3446 0.6555 1
O O36 8 0.0690 0.3491 0.4566 1
O O37 8 0.0725 0.1490 0.1606 1
O O38 8 0.0738 0.1569 0.3746 1
O O39 8 0.0780 0.2487 0.7473 1
O O40 8 0.0808 0.4963 0.2485 1
O O41 8 0.0811 0.2503 0.2525 1
O O42 8 0.0837 0.0035 0.7564 1
O O43 8 0.0896 0.3733 0.8470 1
O O44 8 0.0907 0.1158 0.5295 1
O O45 8 0.0996 0.4947 0.0993 1
O O46 8 0.1085 0.2626 0.1007 1
O O47 8 0.1170 0.2391 0.6172 1
O O48 8 0.1176 0.0103 0.6212 1
O O49 8 0.1209 0.3904 0.0347 1
O O50 8 0.1269 0.2557 0.9385 1
O O51 8 0.1362 0.4922 0.9373 1
O O52 8 0.1393 0.1268 0.4703 1
O O53 8 0.1396 0.0142 0.3901 1
O O54 8 0.1524 0.2399 0.3991 1
O O55 8 0.1650 0.7521 0.7453 1
O O56 8 0.1654 0.2524 0.7394 1
O O57 8 0.1669 0.4986 0.2445 1
O O58 8 0.1690 0.9989 0.2473 1
O O59 8 0.1707 0.4219 0.3423 1
O O60 8 0.1727 0.1398 0.0668 1
O O61 8 0.1770 0.1217 0.6084 1
O O62 8 0.1772 0.3511 0.9078 1
O O63 8 0.1773 0.6328 0.0523 1
O O64 8 0.1780 0.6011 0.6426 1
O O65 8 0.1796 0.1107 0.8410 1
O O66 8 0.2318 0.0236 0.0576 1
O O67 8 0.2333 0.2582 0.0599 1
O O68 8 0.2426 0.7666 0.0700 1
O O69 8 0.2435 0.3630 0.8510 1
O O70 8 0.2454 0.1136 0.3548 1
O O71 8 0.2479 0.4600 0.5543 1
O O72 8 0.2484 0.0082 0.7460 1
O O73 8 0.2498 0.2587 0.7454 1
O O74 4 0.0000 0.0145 0.7500 1
O O75 4 0.0000 0.2447 0.2500 1
O O76 4 0.0000 0.2599 0.7500 1
O O77 4 0.0000 0.4895 0.2500 1
] | 3.16 | 0.005 | 0.5606 | 0.0088 |
MP | CsCrH18N6(ClO2)4 | data_[Cs3Cr3H54N18Cl12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
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 [R-3]
_cell_length_a [7.4399]
_cell_length_b [7.4399]
_cell_length_c [27.8849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CsCrH18N6(ClO2)4]
_chemical_formula_sum '[Cs3 Cr3 H54 N18 Cl12 O24]'
_cell_volume [1336.7124]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 -0.0000 0.0000 0.5000 1
Cr Cr1 3 0.0000 0.0000 0.0000 1
H H2 18 0.0105 0.3799 0.7165 1
H H3 18 0.0648 0.5123 0.5914 1
H H4 18 0.0663 0.5265 0.3580 1
N N5 18 0.0666 0.5777 0.6239 1
Cl Cl6 6 0.0000 0.0000 0.1886 1
Cl Cl7 6 0.0000 0.0000 0.3684 1
O O8 18 0.0672 0.2094 0.2063 1
O O9 6 0.0000 0.0000 0.1361 1
] | 3.975 | 0.43 | 0.6162 | 0.2675 |
MP | NaCoO2 | data_[Na1Co1O2]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.0097]
_cell_length_b [3.0097]
_cell_length_c [5.5083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NaCoO2]
_chemical_formula_sum '[Na1 Co1 O2]'
_cell_volume [43.2116]
_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 0.0000 0.0000 0.5000 1
Co Co1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.1975 1
] | 2.109 | 0.113 | 0.4669 | 0.1019 |
MP | CuH12C6(S2N)2 | data_[Cu8H96C48S32N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0692]
_cell_length_b [20.0039]
_cell_length_c [15.8271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH12C6(S2N)2]
_chemical_formula_sum '[Cu8 H96 C48 S32 N16]'
_cell_volume [2861.4254]
_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 0.0984 0.1243 0.8692 1
H H1 8 0.0137 0.3503 0.9416 1
H H2 8 0.0257 0.2854 0.1599 1
H H3 8 0.0574 0.7928 0.8740 1
H H4 8 0.0679 0.3704 0.0503 1
H H5 8 0.0770 0.5332 0.3661 1
H H6 8 0.1243 0.6330 0.9859 1
H H7 8 0.1366 0.3813 0.7600 1
H H8 8 0.1657 0.2826 0.3762 1
H H9 8 0.1754 0.8818 0.6982 1
H H10 8 0.1795 0.5437 0.8705 1
H H11 8 0.2209 0.9006 0.8087 1
H H12 8 0.2345 0.9675 0.5911 1
C C13 8 0.0137 0.2255 0.9751 1
C C14 8 0.0150 0.3448 0.4930 1
C C15 8 0.0564 0.2611 0.3852 1
C C16 8 0.1861 0.4897 0.8606 1
C C17 8 0.2197 0.0251 0.7733 1
C C18 8 0.2441 0.4059 0.7555 1
S S19 8 0.0107 0.1419 0.0012 1
S S20 8 0.0615 0.2398 0.8736 1
S S21 8 0.1565 0.0105 0.8712 1
S S22 8 0.2135 0.1083 0.7447 1
N N23 8 0.0187 0.2741 0.4713 1
N N24 8 0.2335 0.4766 0.7764 1
] | 0.091 | 0.135 | 0.0599 | 0.1166 |
MP | K2SnTe5 | data_[K8Sn4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.6703]
_cell_length_b [8.6703]
_cell_length_c [15.5397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [K2SnTe5]
_chemical_formula_sum '[K8 Sn4 Te20]'
_cell_volume [1168.1884]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
K K1 4 0.0000 0.0000 0.2500 1
Sn Sn2 4 0.0000 0.5000 0.2500 1
Te Te3 16 0.1790 0.3210 0.3643 1
Te Te4 4 0.0000 0.5000 0.0000 1
] | 0.537 | 0.0 | 0.2148 | 0.0 |
MP | Cs3HoCl6 | data_[Cs12Ho4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ho 1.2300 1.7500 1.0410
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.9011]
_cell_length_b [11.9011]
_cell_length_c [11.9011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3HoCl6]
_chemical_formula_sum '[Cs12 Ho4 Cl24]'
_cell_volume [1685.6068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
Ho Ho2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2210 1
] | 4.723 | 0.047 | 0.6589 | 0.0518 |
MP | Ba3Cu2(ClO2)2 | data_[Ba6Cu4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.6536]
_cell_length_b [6.0531]
_cell_length_c [10.7342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ba3Cu2(ClO2)2]
_chemical_formula_sum '[Ba6 Cu4 Cl4 O8]'
_cell_volume [432.3183]
_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 0.2500 0.0000 0.2114 1
Ba Ba1 2 0.2500 0.5000 0.4469 1
Ba Ba2 2 0.2500 0.5000 0.7966 1
Cu Cu3 2 0.0000 0.0000 0.5000 1
Cu Cu4 2 0.2500 0.0000 0.6682 1
Cl Cl5 2 0.2500 0.0000 0.9136 1
Cl Cl6 2 0.2500 0.5000 0.1157 1
O O7 8 0.0304 0.2220 0.6390 1
] | 0.175 | 0.024 | 0.0981 | 0.0305 |
MP | Se2O5 | data_[Se8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [4.8566]
_cell_length_b [7.1101]
_cell_length_c [14.0194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Se2O5]
_chemical_formula_sum '[Se8 O20]'
_cell_volume [484.0049]
_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
[
Se Se0 4 0.3684 0.7408 0.1404 1
Se Se1 4 0.4986 0.7136 0.8708 1
O O2 4 0.2702 0.7180 0.7718 1
O O3 4 0.2805 0.0243 0.6529 1
O O4 4 0.2994 0.2491 0.8614 1
O O5 4 0.3005 0.1020 0.1259 1
O O6 4 0.3011 0.6704 0.9615 1
] | 2.903 | 0.0 | 0.5404 | 0.0 |
MP | Co2(CN2)3 | data_[Co12C18N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.2775]
_cell_length_b [5.2775]
_cell_length_c [27.4023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Co2(CN2)3]
_chemical_formula_sum '[Co12 C18 N36]'
_cell_volume [660.9553]
_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
[
Co Co0 12 0.0000 0.0000 0.1649 1
C C1 18 0.0000 0.3215 0.2500 1
N N2 36 0.0037 0.3798 0.5389 1
] | 0.847 | 0.11 | 0.2856 | 0.0999 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.