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 | CrTe3 | data_[Cr8Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1939]
_cell_length_b [11.4778]
_cell_length_c [11.6732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrTe3]
_chemical_formula_sum '[Cr8 Te24]'
_cell_volume [972.7858]
_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
[
Cr Cr0 4 0.0021 0.0004 0.6744 1
Cr Cr1 4 0.0218 0.2162 0.0073 1
Te Te2 4 0.1972 0.6183 0.7299 1
Te Te3 4 0.2007 0.6183 0.3998 1
Te Te4 4 0.2080 0.5935 0.0671 1
Te Te5 4 0.2520 0.1722 0.4305 1
Te Te6 4 0.2525 0.1755 0.7353 1
Te Te7 4 0.2971 0.0540 0.0974 1
] | 0.181 | 0.0 | 0.1005 | 0.0 |
MP | Ba6Ti2Nb10Si8O51 | data_[Ba6Ti2Nb10Si8O51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0973]
_cell_length_b [12.0792]
_cell_length_c [12.0949]
_cell_angle_alpha [82.6896]
_cell_angle_beta [67.9856]
_cell_angle_gamma [68.0214]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba6Ti2Nb10Si8O51]
_chemical_formula_sum '[Ba6 Ti2 Nb10 Si8 O51]'
_cell_volume [1142.4950]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0004 0.0527 0.5546 1
Ba Ba1 1 0.4042 0.7479 0.2478 1
Ba Ba2 1 0.4104 0.2473 0.7483 1
Ba Ba3 1 0.5888 0.9539 0.4535 1
Ba Ba4 1 0.5961 0.4487 0.9498 1
Ba Ba5 1 0.9999 0.5503 0.0515 1
Ti Ti6 1 0.0005 0.5224 0.7257 1
Ti Ti7 1 0.0005 0.2262 0.0180 1
Nb Nb8 1 0.0004 0.9933 0.2445 1
Nb Nb9 1 0.2344 0.2562 0.5181 1
Nb Nb10 1 0.2378 0.9977 0.7712 1
Nb Nb11 1 0.2389 0.7502 0.0097 1
Nb Nb12 1 0.2421 0.4900 0.2646 1
Nb Nb13 1 0.7573 0.6110 0.3856 1
Nb Nb14 1 0.7616 0.8693 0.1290 1
Nb Nb15 1 0.7621 0.1168 0.8898 1
Nb Nb16 1 0.7662 0.3729 0.6345 1
Nb Nb17 1 0.9994 0.7457 0.4892 1
Si Si18 1 0.3256 0.2693 0.0610 1
Si Si19 1 0.3259 0.5640 0.7668 1
Si Si20 1 0.3308 0.0686 0.2675 1
Si Si21 1 0.3311 0.7694 0.5652 1
Si Si22 1 0.6690 0.9353 0.7310 1
Si Si23 1 0.6700 0.2339 0.4329 1
Si Si24 1 0.6743 0.4311 0.2231 1
Si Si25 1 0.6751 0.7259 0.9286 1
O O26 1 0.0001 0.2952 0.5271 1
O O27 1 0.0007 0.7954 0.0270 1
O O28 1 0.0021 0.8635 0.3616 1
O O29 1 0.1682 0.3833 0.6282 1
O O30 1 0.1685 0.1273 0.8809 1
O O31 1 0.1749 0.5092 0.7933 1
O O32 1 0.1759 0.2949 0.0053 1
O O33 1 0.1791 0.6179 0.3794 1
O O34 1 0.1806 0.8833 0.1172 1
O O35 1 0.1821 0.0125 0.2951 1
O O36 1 0.1834 0.7957 0.5087 1
O O37 1 0.2328 0.6376 0.1327 1
O O38 1 0.2329 0.1355 0.6325 1
O O39 1 0.2767 0.3624 0.3626 1
O O40 1 0.2772 0.8640 0.8640 1
O O41 1 0.2968 0.3988 0.1123 1
O O42 1 0.2986 0.6147 0.8952 1
O O43 1 0.3058 0.8972 0.6156 1
O O44 1 0.3078 0.1176 0.3944 1
O O45 1 0.3243 0.1692 0.1643 1
O O46 1 0.3258 0.6665 0.6656 1
O O47 1 0.4886 0.9896 0.7074 1
O O48 1 0.4899 0.2108 0.4857 1
O O49 1 0.4932 0.4833 0.2004 1
O O50 1 0.4956 0.7021 0.9813 1
O O51 1 0.5072 0.4524 0.7318 1
O O52 1 0.5081 0.2346 0.9497 1
O O53 1 0.5093 0.9535 0.2283 1
O O54 1 0.5108 0.7315 0.4499 1
O O55 1 0.6755 0.8283 0.8275 1
O O56 1 0.6767 0.3302 0.3255 1
O O57 1 0.6957 0.0496 0.7691 1
O O58 1 0.6957 0.2711 0.5471 1
O O59 1 0.6974 0.5477 0.2624 1
O O60 1 0.6990 0.7647 0.0441 1
O O61 1 0.7223 0.5012 0.5017 1
O O62 1 0.7238 0.0031 0.0026 1
O O63 1 0.7669 0.2521 0.7490 1
O O64 1 0.7676 0.7521 0.2472 1
O O65 1 0.8167 0.8879 0.6002 1
O O66 1 0.8180 0.1030 0.3859 1
O O67 1 0.8227 0.7073 0.4679 1
O O68 1 0.8231 0.9716 0.2068 1
O O69 1 0.8259 0.3833 0.0930 1
O O70 1 0.8271 0.5958 0.8809 1
O O71 1 0.8303 0.2131 0.9647 1
O O72 1 0.8311 0.4671 0.7128 1
O O73 1 0.9994 0.6464 0.6345 1
O O74 1 0.9996 0.5297 0.2928 1
O O75 1 0.9997 0.0301 0.7923 1
O O76 1 1.0000 0.1373 0.1431 1
] | 2.689 | 0.0 | 0.5225 | 0.0 |
MP | CsDy(MoO4)2 | data_[Cs2Dy2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Dy 1.2200 1.7500 1.1310
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.7736]
_cell_length_b [5.0954]
_cell_length_c [8.1789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CsDy(MoO4)2]
_chemical_formula_sum '[Cs2 Dy2 Mo4 O16]'
_cell_volume [407.0639]
_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 0.5000 0.0373 0.7500 1
Dy Dy1 2 0.0000 0.0010 0.2500 1
Mo Mo2 4 0.1925 0.4771 0.5083 1
O O3 4 0.0665 0.2475 0.0029 1
O O4 4 0.1821 0.2593 0.6822 1
O O5 4 0.1824 0.2606 0.3331 1
O O6 4 0.3581 0.3902 0.0166 1
] | 3.602 | 0.0 | 0.5922 | 0.0 |
MP | KSb2 | data_[K4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3791]
_cell_length_b [4.3042]
_cell_length_c [7.1847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KSb2]
_chemical_formula_sum '[K4 Sb8]'
_cell_volume [443.8069]
_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 0.1343 0.5000 0.6296 1
Sb Sb1 4 0.0522 0.0000 0.1806 1
Sb Sb2 4 0.1855 0.5000 0.1281 1
] | 0.215 | 0.0 | 0.114 | 0.0 |
MP | VCu3Se4 | data_[V1Cu3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.6505]
_cell_length_b [5.6505]
_cell_length_c [5.6505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [VCu3Se4]
_chemical_formula_sum '[V1 Cu3 Se4]'
_cell_volume [180.4138]
_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
[
V V0 1 0.0000 0.0000 0.0000 1
Cu Cu1 3 0.0000 0.0000 0.5000 1
Se Se2 4 0.2420 0.2420 0.2420 1
] | 0.816 | 0.0 | 0.2793 | 0.0 |
MP | Ba3BPO3 | data_[Ba6B2P2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.5751]
_cell_length_b [5.5751]
_cell_length_c [13.7088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3BPO3]
_chemical_formula_sum '[Ba6 B2 P2 O6]'
_cell_volume [369.0023]
_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 0.3333 0.6667 0.4018 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
B B2 2 0.3333 0.6667 0.7500 1
P P3 2 0.0000 0.0000 0.0000 1
O O4 6 0.0437 0.5218 0.7500 1
] | 1.467 | 0.0 | 0.3891 | 0.0 |
MP | Ca3MnCuO6 | data_[Ca12Mn4Cu4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4237]
_cell_length_b [9.2320]
_cell_length_c [10.7690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca3MnCuO6]
_chemical_formula_sum '[Ca12 Mn4 Cu4 O24]'
_cell_volume [532.1581]
_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 0.2080 0.5666 0.3183 1
Ca Ca1 4 0.2468 0.6147 0.0026 1
Ca Ca2 4 0.2733 0.5699 0.6714 1
Mn Mn3 4 0.2350 0.2476 0.2467 1
Cu Cu4 4 0.3357 0.2239 0.5302 1
O O5 4 0.0063 0.1401 0.0713 1
O O6 4 0.0366 0.6793 0.7489 1
O O7 4 0.2221 0.0886 0.6284 1
O O8 4 0.2796 0.0858 0.3734 1
O O9 4 0.4732 0.1532 0.9364 1
O O10 4 0.4879 0.6804 0.2687 1
] | 0.675 | 0.011 | 0.2486 | 0.0164 |
MP | Zn3TeP2Pb3O14 | data_[Zn18Te6P12Pb18O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.2660]
_cell_length_b [25.5487]
_cell_length_c [14.8073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Zn3TeP2Pb3O14]
_chemical_formula_sum '[Zn18 Te6 P12 Pb18 O84]'
_cell_volume [1992.1814]
_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
[
Zn Zn0 2 0.4902 0.4605 0.6221 1
Zn Zn1 2 0.4916 0.1282 0.3711 1
Zn Zn2 2 0.4917 0.6272 0.8708 1
Zn Zn3 2 0.4977 0.9608 0.8753 1
Zn Zn4 2 0.4984 0.2999 0.1253 1
Zn Zn5 2 0.4990 0.7984 0.3749 1
Zn Zn6 1 0.5000 0.0870 0.0000 1
Zn Zn7 1 0.5000 0.2509 0.5000 1
Zn Zn8 1 0.5000 0.4269 0.0000 1
Zn Zn9 1 0.5000 0.5885 0.5000 1
Zn Zn10 1 0.5000 0.7507 0.0000 1
Zn Zn11 1 0.5000 0.9221 0.5000 1
Te Te12 1 0.0000 0.0028 0.0000 1
Te Te13 1 0.0000 0.1676 0.5000 1
Te Te14 1 0.0000 0.3447 0.0000 1
Te Te15 1 0.0000 0.5070 0.5000 1
Te Te16 1 0.0000 0.6654 0.0000 1
Te Te17 1 0.0000 0.8406 0.5000 1
P P18 2 0.4528 0.0032 0.6699 1
P P19 2 0.4541 0.6741 0.6663 1
P P20 2 0.4542 0.8359 0.1653 1
P P21 2 0.4543 0.3358 0.6643 1
P P22 2 0.4554 0.1727 0.1635 1
P P23 2 0.4999 0.5039 0.8270 1
Pb Pb24 2 0.0008 0.9052 0.2951 1
Pb Pb25 2 0.0015 0.7367 0.1994 1
Pb Pb26 2 0.0029 0.4055 0.7889 1
Pb Pb27 2 0.0052 0.0709 0.1998 1
Pb Pb28 2 0.0071 0.2361 0.7008 1
Pb Pb29 2 0.0123 0.5784 0.7016 1
Pb Pb30 1 0.0000 0.0337 0.5000 1
Pb Pb31 1 0.0000 0.2085 0.0000 1
Pb Pb32 1 0.0000 0.3710 0.5000 1
Pb Pb33 1 0.0000 0.5274 0.0000 1
Pb Pb34 1 0.0000 0.7065 0.5000 1
Pb Pb35 1 0.0000 0.8673 0.0000 1
O O36 2 0.2045 0.4496 0.4505 1
O O37 2 0.2048 0.6702 0.1103 1
O O38 2 0.2056 0.9457 0.9519 1
O O39 2 0.2064 0.2873 0.9521 1
O O40 2 0.2065 0.5042 0.8336 1
O O41 2 0.2071 0.1109 0.4510 1
O O42 2 0.2076 0.3964 0.9373 1
O O43 2 0.2077 0.5586 0.4361 1
O O44 2 0.2091 0.8918 0.4370 1
O O45 2 0.2101 0.7837 0.4535 1
O O46 2 0.2108 0.2189 0.4377 1
O O47 2 0.2109 0.0544 0.9377 1
O O48 2 0.2111 0.7180 0.9399 1
O O49 2 0.2144 0.8456 0.6073 1
O O50 2 0.2145 0.1732 0.6074 1
O O51 2 0.2185 0.0090 0.1062 1
O O52 2 0.2188 0.6093 0.9554 1
O O53 2 0.2212 0.5121 0.6054 1
O O54 2 0.2214 0.3502 0.1065 1
O O55 2 0.2525 0.1719 0.8356 1
O O56 2 0.2538 0.6738 0.3311 1
O O57 2 0.2539 0.3374 0.3334 1
O O58 2 0.2540 0.8361 0.8339 1
O O59 2 0.2553 0.0022 0.3268 1
O O60 2 0.3312 0.9912 0.7645 1
O O61 2 0.3339 0.6639 0.7618 1
O O62 2 0.3368 0.3275 0.7607 1
O O63 2 0.3369 0.3877 0.6253 1
O O64 2 0.3379 0.8249 0.2609 1
O O65 2 0.3392 0.1306 0.0981 1
O O66 2 0.3398 0.8897 0.1338 1
O O67 2 0.3399 0.9617 0.6030 1
O O68 2 0.3404 0.1610 0.2595 1
O O69 2 0.3413 0.7274 0.6332 1
O O70 2 0.3423 0.7933 0.1001 1
O O71 2 0.3437 0.6311 0.6014 1
O O72 2 0.3441 0.0575 0.6392 1
O O73 2 0.3463 0.2272 0.1330 1
O O74 2 0.3479 0.2904 0.6040 1
O O75 2 0.3723 0.4837 0.0844 1
O O76 2 0.3994 0.5605 0.1929 1
O O77 2 0.4065 0.4662 0.2492 1
] | 3.162 | 0.0 | 0.5608 | 0.0 |
MP | Na5SiP3 | data_[Na20Si4P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9566]
_cell_length_b [7.3521]
_cell_length_c [15.2919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5932]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na5SiP3]
_chemical_formula_sum '[Na20 Si4 P12]'
_cell_volume [770.0181]
_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 0.0866 0.5174 0.9129 1
Na Na1 4 0.1592 0.6630 0.5817 1
Na Na2 4 0.1632 0.1543 0.2415 1
Na Na3 4 0.2566 0.0290 0.9182 1
Na Na4 4 0.4428 0.5088 0.2568 1
Si Si5 4 0.4886 0.6382 0.9170 1
P P6 4 0.2029 0.7292 0.7799 1
P P7 4 0.2419 0.2419 0.0791 1
P P8 4 0.4803 0.6793 0.0653 1
] | 1.325 | 0.0 | 0.3685 | 0.0 |
MP | SbSO6 | data_[Sb4S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8277]
_cell_length_b [13.5309]
_cell_length_c [7.0268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbSO6]
_chemical_formula_sum '[Sb4 S4 O24]'
_cell_volume [459.9227]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.4264 0.0814 0.0994 1
S S1 4 0.0695 0.6794 0.9030 1
O O2 4 0.0456 0.1073 0.8001 1
O O3 4 0.1628 0.2310 0.6119 1
O O4 4 0.1813 0.6054 0.1051 1
O O5 4 0.2565 0.1103 0.2606 1
O O6 4 0.2822 0.7388 0.9184 1
O O7 4 0.4162 0.5646 0.5869 1
] | 0.542 | 0.201 | 0.2161 | 0.1566 |
MP | Cs2Ni3Se4 | data_[Cs8Ni12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.2505]
_cell_length_b [10.6592]
_cell_length_c [15.0497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Cs2Ni3Se4]
_chemical_formula_sum '[Cs8 Ni12 Se16]'
_cell_volume [1002.6970]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0000 0.0000 0.3444 1
Ni Ni1 8 0.2500 0.2500 0.0000 1
Ni Ni2 4 0.0000 0.0000 0.0000 1
Se Se3 16 0.0000 0.1674 0.1007 1
] | 0.616 | 0.0 | 0.2347 | 0.0 |
MP | YOF | data_[Y2O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [3.8760]
_cell_length_b [3.8760]
_cell_length_c [5.5201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [YOF]
_chemical_formula_sum '[Y2 O2 F2]'
_cell_volume [82.9312]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.5000 0.2900 1
O O1 2 0.0000 0.0000 0.5000 1
F F2 2 0.0000 0.0000 0.0000 1
] | 4.948 | 0.018 | 0.6705 | 0.0243 |
MP | Ca(AlSe2)2 | data_[Ca4Al8Se16]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [6.2663]
_cell_length_b [10.7585]
_cell_length_c [10.7513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Ca(AlSe2)2]
_chemical_formula_sum '[Ca4 Al8 Se16]'
_cell_volume [724.8101]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.5000 0.2500 1
Al Al1 8 0.0019 0.2381 0.0000 1
Se Se2 8 0.2304 0.4205 0.5000 1
Se Se3 8 0.2500 0.2500 0.1721 1
] | 2.846 | 0.0 | 0.5358 | 0.0 |
MP | K2HgS2 | data_[K8Hg4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [10.8392]
_cell_length_b [8.1226]
_cell_length_c [7.4313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [K2HgS2]
_chemical_formula_sum '[K8 Hg4 S8]'
_cell_volume [654.2646]
_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 0.1120 0.5492 0.2500 1
K K1 4 0.3962 0.7500 0.0000 1
Hg Hg2 4 0.2848 0.1637 0.2500 1
S S3 4 0.1646 0.5769 0.7500 1
S S4 4 0.3928 0.0853 0.7500 1
] | 2.135 | 0.0 | 0.4697 | 0.0 |
MP | LiCoSiO4 | data_[Li18Co18Si18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.7021]
_cell_length_b [13.7021]
_cell_length_c [9.4300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiCoSiO4]
_chemical_formula_sum '[Li18 Co18 Si18 O72]'
_cell_volume [1533.2503]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0180 0.8084 0.7536 1
Co Co1 18 0.0198 0.8074 0.4118 1
Si Si2 18 0.0180 0.8077 0.0773 1
O O3 18 0.0027 0.6827 0.0689 1
O O4 18 0.0712 0.8697 0.2284 1
O O5 18 0.0844 0.8726 0.5742 1
O O6 18 0.0961 0.8900 0.9434 1
] | 1.303 | 0.084 | 0.3652 | 0.0813 |
MP | Co(CO3)2 | data_[Co4C8O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6473]
_cell_length_b [8.1583]
_cell_length_c [9.5778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Co(CO3)2]
_chemical_formula_sum '[Co4 C8 O24]'
_cell_volume [673.1678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1
Co Co1 2 0.5000 0.0000 0.5000 1
C C2 4 0.1706 0.1602 0.5491 1
C C3 4 0.3992 0.6922 0.7013 1
O O4 4 0.0493 0.1777 0.5913 1
O O5 4 0.1006 0.5856 0.6481 1
O O6 4 0.1924 0.5012 0.4578 1
O O7 4 0.2940 0.1391 0.5076 1
O O8 4 0.4019 0.7158 0.1073 1
O O9 4 0.4099 0.6044 0.7988 1
] | 0.001 | 0.445 | 0.0017 | 0.2737 |
MP | Si7SnN10 | data_[Si14Sn2N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.8520]
_cell_length_b [6.8299]
_cell_length_c [9.7506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Si7SnN10]
_chemical_formula_sum '[Si14 Sn2 N20]'
_cell_volume [438.4155]
_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
[
Si Si0 2 0.1102 0.4021 0.0751 1
Si Si1 2 0.2967 0.3825 0.3839 1
Si Si2 2 0.3552 0.0249 0.0179 1
Si Si3 2 0.4849 0.3689 0.6881 1
Si Si4 2 0.5372 0.0244 0.3254 1
Si Si5 2 0.6627 0.3641 0.9921 1
Si Si6 2 0.8455 0.3786 0.3100 1
Sn Sn7 2 0.9854 0.0019 0.6664 1
N N8 2 0.0779 0.4270 0.4361 1
N N9 2 0.1605 0.1663 0.0351 1
N N10 2 0.2885 0.4978 0.2251 1
N N11 2 0.3131 0.1297 0.3646 1
N N12 2 0.4407 0.1185 0.6712 1
N N13 2 0.4984 0.4611 0.5247 1
N N14 2 0.5589 0.1346 0.9711 1
N N15 2 0.7018 0.4154 0.8260 1
N N16 2 0.7373 0.1618 0.3232 1
N N17 2 0.8874 0.3721 0.1333 1
] | 2.72 | 0.075 | 0.5251 | 0.0745 |
MP | Tb5Te9 | data_[Tb20Te36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [11.7169]
_cell_length_b [16.0983]
_cell_length_c [11.9529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Tb5Te9]
_chemical_formula_sum '[Tb20 Te36]'
_cell_volume [2254.2609]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0866 0.1112 0.6613 1
Tb Tb1 2 0.1223 0.6416 0.7042 1
Tb Tb2 2 0.1571 0.9033 0.4183 1
Tb Tb3 2 0.2484 0.3468 0.4837 1
Tb Tb4 2 0.2592 0.2458 0.0602 1
Tb Tb5 2 0.2663 0.6048 0.0119 1
Tb Tb6 2 0.4441 0.3643 0.8121 1
Tb Tb7 2 0.4702 0.7415 0.7551 1
Tb Tb8 1 0.0000 0.1355 0.0000 1
Tb Tb9 1 0.0000 0.7563 0.0000 1
Tb Tb10 1 0.5000 0.2101 0.5000 1
Tb Tb11 1 0.5000 0.8606 0.5000 1
Te Te12 2 0.0593 0.2396 0.2203 1
Te Te13 2 0.0841 0.9198 0.6640 1
Te Te14 2 0.1033 0.7524 0.2471 1
Te Te15 2 0.1707 0.0882 0.4217 1
Te Te16 2 0.1983 0.4539 0.6979 1
Te Te17 2 0.2149 0.0849 0.9053 1
Te Te18 2 0.2217 0.7702 0.8838 1
Te Te19 2 0.2769 0.7601 0.5663 1
Te Te20 2 0.2912 0.6385 0.2594 1
Te Te21 2 0.3075 0.2258 0.6681 1
Te Te22 2 0.3339 0.4232 0.0433 1
Te Te23 2 0.3672 0.2529 0.2929 1
Te Te24 2 0.3837 0.5554 0.7828 1
Te Te25 2 0.3962 0.9025 0.2824 1
Te Te26 1 0.0000 0.3181 0.0000 1
Te Te27 1 0.0000 0.3250 0.5000 1
Te Te28 1 0.0000 0.5728 0.0000 1
Te Te29 1 0.0000 0.5997 0.5000 1
Te Te30 1 0.5000 0.2182 0.0000 1
Te Te31 1 0.5000 0.4075 0.5000 1
Te Te32 1 0.5000 0.6791 0.5000 1
Te Te33 1 0.5000 0.6937 0.0000 1
] | 0.213 | 0.271 | 0.1133 | 0.1943 |
MP | MgSiO3 | data_[Mg16Si16O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.2458]
_cell_length_b [18.4495]
_cell_length_c [8.9454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [MgSiO3]
_chemical_formula_sum '[Mg16 Si16 O48]'
_cell_volume [865.7559]
_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
[
Mg Mg0 8 0.1305 0.6241 0.3472 1
Mg Mg1 8 0.1365 0.6239 0.9888 1
Si Si2 8 0.0555 0.2281 0.8410 1
Si Si3 8 0.2044 0.5258 0.6627 1
O O4 8 0.0391 0.1836 0.3399 1
O O5 8 0.0474 0.1884 0.0007 1
O O6 8 0.0994 0.0515 0.8032 1
O O7 8 0.1618 0.6971 0.7787 1
O O8 8 0.1907 0.0675 0.5174 1
O O9 8 0.2035 0.0630 0.1592 1
] | 4.7 | 0.008 | 0.6577 | 0.0128 |
MP | LiFeF3 | data_[Li4Fe4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.2354]
_cell_length_b [10.3027]
_cell_length_c [7.2684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li4 Fe4 F12]'
_cell_volume [242.2794]
_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 0.5000 0.0000 0.0050 1
Li Li1 2 0.5000 0.0000 0.5011 1
Fe Fe2 4 0.0000 0.2484 0.7509 1
F F3 8 0.5000 0.1276 0.6857 1
F F4 4 0.0000 0.1378 1.0000 1
] | 3.209 | 0.069 | 0.5643 | 0.0698 |
MP | Ta2Sn2O7 | data_[Ta16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7285]
_cell_length_b [10.7285]
_cell_length_c [10.7285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ta2Sn2O7]
_chemical_formula_sum '[Ta16 Sn16 O56]'
_cell_volume [1234.8663]
_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
[
Ta Ta0 16 0.1250 0.1250 0.1250 1
Sn Sn1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.1870 1
O O3 8 0.0000 0.0000 0.5000 1
] | 1.486 | 0.078 | 0.3917 | 0.0768 |
MP | Tb2MgSe4 | data_[Tb8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5042]
_cell_length_b [8.6998]
_cell_length_c [13.8606]
_cell_angle_alpha [80.7915]
_cell_angle_beta [84.5422]
_cell_angle_gamma [89.9757]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tb2MgSe4]
_chemical_formula_sum '[Tb8 Mg4 Se16]'
_cell_volume [889.0790]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.1357 0.6997 0.6988 1
Tb Tb1 2 0.2412 0.8734 0.0007 1
Tb Tb2 2 0.3675 0.0440 0.3031 1
Tb Tb3 2 0.3685 0.5558 0.2997 1
Mg Mg4 2 0.1329 0.1995 0.7026 1
Mg Mg5 2 0.2489 0.3770 0.9967 1
Se Se6 2 0.0937 0.6443 0.8977 1
Se Se7 2 0.1080 0.1566 0.8912 1
Se Se8 2 0.1702 0.7806 0.3746 1
Se Se9 2 0.1898 0.2811 0.3777 1
Se Se10 2 0.3042 0.9799 0.6263 1
Se Se11 2 0.3056 0.4571 0.6268 1
Se Se12 2 0.3943 0.1046 0.1036 1
Se Se13 2 0.4046 0.5927 0.1011 1
] | 2.211 | 0.191 | 0.4775 | 0.1509 |
MP | Li4Ti3Ni3(SnO8)2 | data_[Li4Ti3Ni3Sn2O16]
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
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9193]
_cell_length_b [5.9547]
_cell_length_c [9.7576]
_cell_angle_alpha [89.6040]
_cell_angle_beta [89.4943]
_cell_angle_gamma [60.3081]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ti3Ni3(SnO8)2]
_chemical_formula_sum '[Li4 Ti3 Ni3 Sn2 O16]'
_cell_volume [298.7631]
_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 0.0026 0.0001 0.4944 1
Li Li1 1 0.0128 0.9974 0.9926 1
Li Li2 1 0.3348 0.3277 0.3989 1
Li Li3 1 0.6666 0.6679 0.8925 1
Ti Ti4 1 0.6611 0.1627 0.7149 1
Ti Ti5 1 0.8239 0.3404 0.2165 1
Ti Ti6 1 0.8296 0.8298 0.2143 1
Ni Ni7 1 0.1706 0.1686 0.7113 1
Ni Ni8 1 0.1708 0.6594 0.7155 1
Ni Ni9 1 0.3426 0.8293 0.2131 1
Sn Sn10 1 0.3202 0.3404 0.9885 1
Sn Sn11 1 0.6585 0.6695 0.4942 1
O O12 1 0.0361 0.4812 0.8292 1
O O13 1 0.1498 0.6800 0.0985 1
O O14 1 0.1499 0.1729 0.1006 1
O O15 1 0.3127 0.8437 0.6036 1
O O16 1 0.3441 0.3075 0.6065 1
O O17 1 0.4723 0.4926 0.8336 1
O O18 1 0.5036 0.0340 0.8442 1
O O19 1 0.5291 0.5040 0.3416 1
O O20 1 0.5329 0.9617 0.3434 1
O O21 1 0.6684 0.1678 0.1031 1
O O22 1 0.6911 0.6547 0.1035 1
O O23 1 0.8204 0.3251 0.5979 1
O O24 1 0.8448 0.8330 0.6060 1
O O25 1 0.9666 0.5174 0.3349 1
O O26 1 0.9881 0.0059 0.3073 1
O O27 1 0.9960 0.0250 0.8073 1
] | 0.543 | 0.032 | 0.2164 | 0.0383 |
MP | Na6Cu9(PO4)8 | data_[Na6Cu9P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9247]
_cell_length_b [9.0914]
_cell_length_c [9.4450]
_cell_angle_alpha [112.8447]
_cell_angle_beta [100.2681]
_cell_angle_gamma [102.9350]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na6Cu9(PO4)8]
_chemical_formula_sum '[Na6 Cu9 P8 O32]'
_cell_volume [657.6328]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0068 0.2972 0.7420 1
Na Na1 2 0.3312 0.3103 0.3495 1
Na Na2 2 0.3521 0.0678 0.9363 1
Cu Cu3 2 0.1966 0.7283 0.9382 1
Cu Cu4 2 0.2867 0.1133 0.5676 1
Cu Cu5 2 0.3411 0.6999 0.4472 1
Cu Cu6 1 0.0000 0.0000 0.0000 1
Cu Cu7 1 0.0000 0.5000 0.5000 1
Cu Cu8 1 0.5000 0.5000 0.0000 1
P P9 2 0.0358 0.8785 0.6485 1
P P10 2 0.1675 0.3755 0.0925 1
P P11 2 0.3404 0.5816 0.7318 1
P P12 2 0.3956 0.9424 0.2897 1
O O13 2 0.0097 0.6612 0.9998 1
O O14 2 0.0725 0.8819 0.8180 1
O O15 2 0.0967 0.7385 0.5409 1
O O16 2 0.1244 0.0551 0.6665 1
O O17 2 0.1476 0.1664 0.4233 1
O O18 2 0.1509 0.5307 0.7038 1
O O19 2 0.1937 0.2044 0.0720 1
O O20 2 0.1987 0.4831 0.2755 1
O O21 2 0.2749 0.4582 0.0137 1
O O22 2 0.2799 0.8224 0.3321 1
O O23 2 0.3051 0.9445 0.1357 1
O O24 2 0.3841 0.5818 0.5812 1
O O25 2 0.3982 0.7615 0.8763 1
O O26 2 0.4124 0.4598 0.7752 1
O O27 2 0.4422 0.1267 0.4344 1
O O28 2 0.4485 0.0993 0.7287 1
] | 0.178 | 0.004 | 0.0993 | 0.0073 |
MP | Pm2MgS4 | data_[Pm16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.9512]
_cell_length_b [7.7637]
_cell_length_c [12.9682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Pm2MgS4]
_chemical_formula_sum '[Pm16 Mg8 S32]'
_cell_volume [1303.9476]
_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
[
Pm Pm0 4 0.1100 0.8847 0.3158 1
Pm Pm1 4 0.1275 0.3829 0.6736 1
Pm Pm2 4 0.1343 0.6294 0.0062 1
Pm Pm3 4 0.1352 0.1293 0.0074 1
Mg Mg4 4 0.1107 0.3847 0.3073 1
Mg Mg5 4 0.1258 0.8794 0.6799 1
S S6 4 0.0115 0.8805 0.1213 1
S S7 4 0.0235 0.3712 0.1326 1
S S8 4 0.0298 0.3803 0.8707 1
S S9 4 0.0448 0.8725 0.8605 1
S S10 4 0.2109 0.8795 0.5030 1
S S11 4 0.2111 0.3805 0.4767 1
S S12 4 0.2307 0.6315 0.2231 1
S S13 4 0.2334 0.1295 0.2248 1
] | 1.267 | 0.004 | 0.3596 | 0.0073 |
MP | Re3Br8Cl | data_[Re12Br32Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.2941]
_cell_length_b [10.9201]
_cell_length_c [9.7735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Re3Br8Cl]
_chemical_formula_sum '[Re12 Br32 Cl4]'
_cell_volume [1546.2558]
_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 0.2382 0.1132 0.1480 1
Re Re1 4 0.2611 0.3868 0.8511 1
Re Re2 2 0.1481 0.5000 0.6249 1
Re Re3 2 0.3517 0.0000 0.3753 1
Br Br4 4 0.1189 0.1580 0.2247 1
Br Br5 4 0.1656 0.3395 0.9918 1
Br Br6 4 0.3327 0.1600 0.0046 1
Br Br7 4 0.3562 0.2356 0.3791 1
Br Br8 4 0.3805 0.3420 0.7746 1
Br Br9 2 0.0066 0.5000 0.6736 1
Br Br10 2 0.1205 0.0000 0.9071 1
Br Br11 2 0.2230 0.5000 0.4591 1
Br Br12 2 0.2762 0.0000 0.5400 1
Br Br13 2 0.3784 0.5000 0.0913 1
Br Br14 2 0.4936 0.0000 0.3264 1
Cl Cl15 4 0.1479 0.2777 0.6272 1
] | 0.914 | 0.0 | 0.2988 | 0.0 |
MP | RbIn(MoO4)2 | data_[Rb1In1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9471]
_cell_length_b [5.9471]
_cell_length_c [7.8865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [RbIn(MoO4)2]
_chemical_formula_sum '[Rb1 In1 Mo2 O8]'
_cell_volume [241.5582]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.5000 1
In In1 1 0.0000 0.0000 0.0000 1
Mo Mo2 2 0.3333 0.6667 0.2368 1
O O3 6 0.1660 0.3320 0.1669 1
O O4 2 0.3333 0.6667 0.4585 1
] | 3.969 | 0.0 | 0.6158 | 0.0 |
MP | DyHO2 | data_[Dy2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.5113]
_cell_length_b [4.8766]
_cell_length_c [5.4972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [DyHO2]
_chemical_formula_sum '[Dy2 H2 O4]'
_cell_volume [94.1303]
_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
[
Dy Dy0 2 0.0000 0.7229 0.9825 1
H H1 2 0.0000 0.8066 0.4627 1
O O2 2 0.0000 0.5180 0.6207 1
O O3 2 0.0000 0.9786 0.3569 1
] | 4.728 | 0.008 | 0.6592 | 0.0128 |
MP | PrFeO3 | data_[Pr4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6972]
_cell_length_b [7.9027]
_cell_length_c [5.5383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrFeO3]
_chemical_formula_sum '[Pr4 Fe4 O12]'
_cell_volume [249.3532]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0522 0.2500 0.9871 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2061 0.5482 0.2063 1
O O3 4 0.0259 0.7500 0.5903 1
] | 1.079 | 0.0 | 0.3289 | 0.0 |
MP | MoW2(SeS2)2 | data_[Mo1W2Se2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.2313]
_cell_length_b [3.2313]
_cell_length_c [29.6780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [MoW2(SeS2)2]
_chemical_formula_sum '[Mo1 W2 Se2 S4]'
_cell_volume [268.3542]
_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
[
Mo Mo0 1 0.6667 0.3333 0.0000 1
W W1 2 0.3333 0.6667 0.7686 1
Se Se2 2 0.3333 0.6667 0.0575 1
S S3 2 0.6667 0.3333 0.1789 1
S S4 2 0.6667 0.3333 0.7162 1
] | 1.123 | 0.017 | 0.3364 | 0.0232 |
MP | TlMo2P3O13 | data_[Tl4Mo8P12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.4931]
_cell_length_b [19.7181]
_cell_length_c [9.9543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TlMo2P3O13]
_chemical_formula_sum '[Tl4 Mo8 P12 O52]'
_cell_volume [1217.0685]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.2655 0.0924 0.4943 1
Tl Tl1 2 0.2877 0.9170 0.8671 1
Mo Mo2 2 0.0611 0.4674 0.8719 1
Mo Mo3 2 0.1425 0.7508 0.5547 1
Mo Mo4 2 0.3550 0.4234 0.4282 1
Mo Mo5 2 0.4364 0.7126 0.1084 1
P P6 2 0.0167 0.1775 0.7989 1
P P7 2 0.0996 0.9114 0.4702 1
P P8 2 0.2395 0.5553 0.1935 1
P P9 2 0.2574 0.6225 0.7917 1
P P10 2 0.4019 0.2651 0.5418 1
P P11 2 0.4876 0.0010 0.2191 1
O O12 2 0.0244 0.5961 0.1950 1
O O13 2 0.0378 0.6952 0.3566 1
O O14 2 0.0431 0.9568 0.3390 1
O O15 2 0.0474 0.4309 0.4386 1
O O16 2 0.0586 0.3848 0.9219 1
O O17 2 0.0847 0.8362 0.4273 1
O O18 2 0.0919 0.5724 0.8133 1
O O19 2 0.1240 0.7122 0.1223 1
O O20 2 0.1626 0.5025 0.0773 1
O O21 2 0.1726 0.6555 0.6461 1
O O22 2 0.1748 0.2421 0.4522 1
O O23 2 0.2170 0.7977 0.7068 1
O O24 2 0.2491 0.9930 0.1343 1
O O25 2 0.2552 0.1846 0.8823 1
O O26 2 0.2886 0.3783 0.2752 1
O O27 2 0.3194 0.5199 0.3376 1
O O28 2 0.3268 0.9327 0.5644 1
O O29 2 0.3348 0.6746 0.9075 1
O O30 2 0.3793 0.4649 0.8646 1
O O31 2 0.4090 0.6046 0.1743 1
O O32 2 0.4181 0.3425 0.5649 1
O O33 2 0.4301 0.7947 0.0524 1
O O34 2 0.4447 0.7381 0.5383 1
O O35 2 0.4521 0.2281 0.6835 1
O O36 2 0.4556 0.4830 0.6261 1
O O37 2 0.4724 0.5815 0.7884 1
] | 2.262 | 0.001 | 0.4827 | 0.0024 |
MP | KHO | data_[K4H4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [5.9911]
_cell_length_b [3.9791]
_cell_length_c [8.0463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KHO]
_chemical_formula_sum '[K4 H4 O4]'
_cell_volume [176.0759]
_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 0.2918 0.2461 0.5628 1
H H1 4 0.0710 0.6487 0.2643 1
O O2 4 0.2233 0.7345 0.7871 1
] | 3.642 | 0.0 | 0.5948 | 0.0 |
MP | LuSc(BO3)2 | data_[Lu3Sc3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.8563]
_cell_length_b [4.8563]
_cell_length_c [15.8214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LuSc(BO3)2]
_chemical_formula_sum '[Lu3 Sc3 B6 O18]'
_cell_volume [323.1334]
_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
[
Lu Lu0 3 -0.0000 0.0000 0.5000 1
Sc Sc1 3 0.0000 0.0000 0.0000 1
B B2 6 0.0000 0.0000 0.2533 1
O O3 18 0.0114 0.2912 0.7480 1
] | 4.463 | 0.0 | 0.6448 | 0.0 |
MP | LiCd2Hg | data_[Li2Cd4Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.6518]
_cell_length_b [11.8310]
_cell_length_c [16.7301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiCd2Hg]
_chemical_formula_sum '[Li2 Cd4 Hg2]'
_cell_volume [2306.2970]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Cd Cd1 4 0.2415 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.5000 1
] | 0.089 | 0.732 | 0.0589 | 0.377 |
MP | Cr2TeO6 | data_[Cr4Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.6322]
_cell_length_b [4.6322]
_cell_length_c [9.1987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Cr2TeO6]
_chemical_formula_sum '[Cr4 Te2 O12]'
_cell_volume [197.3806]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.3347 1
Te Te1 2 0.0000 0.0000 0.0000 1
O O2 8 0.1915 0.8085 0.1630 1
O O3 4 0.1997 0.8003 0.5000 1
] | 1.489 | 0.0 | 0.3921 | 0.0 |
MP | V3(O2F)2 | data_[V6O8F4]
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 [4.6765]
_cell_length_b [4.6678]
_cell_length_c [10.3245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [V3(O2F)2]
_chemical_formula_sum '[V6 O8 F4]'
_cell_volume [201.6347]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0092 0.2520 0.5021 1
V V1 2 0.3873 0.2226 0.8446 1
V V2 2 0.6285 0.2723 0.1587 1
O O3 2 0.2944 0.0580 0.9953 1
O O4 2 0.3566 0.4326 0.6718 1
O O5 2 0.6303 0.0564 0.3317 1
O O6 2 0.6916 0.4471 0.9947 1
F F7 2 0.0329 0.4638 0.3287 1
F F8 2 0.9691 0.0424 0.6724 1
] | 1.408 | 0.026 | 0.3807 | 0.0325 |
MP | KC2S2N(O2F3)2 | data_[K16C32S32N16O64F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [22.7261]
_cell_length_b [13.7333]
_cell_length_c [13.0170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [KC2S2N(O2F3)2]
_chemical_formula_sum '[K16 C32 S32 N16 O64 F96]'
_cell_volume [4062.6647]
_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
[
K K0 8 0.2438 0.0637 0.3699 1
K K1 8 0.2479 0.3213 0.1737 1
C C2 8 0.0775 0.2146 0.8553 1
C C3 8 0.0818 0.4997 0.1437 1
C C4 8 0.0825 0.0679 0.1224 1
C C5 8 0.0892 0.2807 0.4273 1
S S6 8 0.1561 0.1860 0.8894 1
S S7 8 0.1599 0.4747 0.6043 1
S S8 8 0.1611 0.1013 0.0902 1
S S9 8 0.1664 0.3109 0.4691 1
N N10 8 0.1573 0.1894 0.0113 1
N N11 8 0.1604 0.3618 0.5781 1
O O12 8 0.1682 0.0927 0.8412 1
O O13 8 0.1716 0.4583 0.0206 1
O O14 8 0.1842 0.1415 0.1854 1
O O15 8 0.1869 0.0118 0.0522 1
O O16 8 0.1883 0.2690 0.8493 1
O O17 8 0.1906 0.3694 0.3867 1
O O18 8 0.1922 0.2155 0.4874 1
O O19 8 0.1926 0.4904 0.6986 1
F F20 8 0.0415 0.1416 0.8846 1
F F21 8 0.0444 0.4820 0.5660 1
F F22 8 0.0497 0.1488 0.1362 1
F F23 8 0.0592 0.0142 0.0459 1
F F24 8 0.0593 0.3620 0.4024 1
F F25 8 0.0602 0.2980 0.9006 1
F F26 8 0.0605 0.2331 0.5027 1
F F27 8 0.0666 0.4460 0.7257 1
F F28 8 0.0741 0.2247 0.7522 1
F F29 8 0.0783 0.4042 0.1689 1
F F30 8 0.0820 0.0150 0.2097 1
F F31 8 0.0923 0.2226 0.3435 1
] | 6.344 | 0.224 | 0.7332 | 0.1695 |
MP | LiMnF5 | data_[Li4Mn4F20]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [5.4730]
_cell_length_b [5.4730]
_cell_length_c [11.4921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [LiMnF5]
_chemical_formula_sum '[Li4 Mn4 F20]'
_cell_volume [344.2275]
_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 0.0539 0.3154 0.8464 1
Mn Mn1 4 0.1847 0.4807 0.1171 1
F F2 4 0.0022 0.7287 0.1809 1
F F3 4 0.0115 0.5160 0.9853 1
F F4 4 0.0188 0.7695 0.6480 1
F F5 4 0.2794 0.5837 0.8115 1
F F6 4 0.2825 0.4299 0.2863 1
] | 1.71 | 0.094 | 0.4211 | 0.0886 |
MP | CsSnCl3 | data_[Cs4Sn4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8480]
_cell_length_b [7.9125]
_cell_length_c [17.1039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSnCl3]
_chemical_formula_sum '[Cs4 Sn4 Cl12]'
_cell_volume [756.0364]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.4006 0.5072 0.1520 1
Sn Sn1 4 0.1312 0.0426 0.8869 1
Cl Cl2 4 0.0208 0.6889 0.7531 1
Cl Cl3 4 0.1895 0.1670 0.4546 1
Cl Cl4 4 0.4336 0.5327 0.6247 1
] | 2.915 | 0.0 | 0.5414 | 0.0 |
MP | K2NaGdCl6 | data_[K8Na4Gd4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7875]
_cell_length_b [10.7875]
_cell_length_c [10.7875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaGdCl6]
_chemical_formula_sum '[K8 Na4 Gd4 Cl24]'
_cell_volume [1255.3556]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Gd Gd2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2463 1
] | 3.135 | 0.039 | 0.5587 | 0.0447 |
MP | SnP2Cl8O3 | data_[Sn2P4Cl16O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
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 [8.9804]
_cell_length_b [9.2428]
_cell_length_c [11.0415]
_cell_angle_alpha [69.9065]
_cell_angle_beta [71.2640]
_cell_angle_gamma [65.3871]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnP2Cl8O3]
_chemical_formula_sum '[Sn2 P4 Cl16 O6]'
_cell_volume [765.2811]
_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
[
Sn Sn0 2 0.0901 0.2049 0.7684 1
P P1 2 0.2076 0.7953 0.9360 1
P P2 2 0.2222 0.8069 0.3636 1
Cl Cl3 2 0.0411 0.5062 0.2928 1
Cl Cl4 2 0.1863 0.6036 0.9051 1
Cl Cl5 2 0.2120 0.7928 0.5492 1
Cl Cl6 2 0.2400 0.1872 0.9196 1
Cl Cl7 2 0.2855 0.0014 0.2569 1
Cl Cl8 2 0.3138 0.1688 0.5829 1
Cl Cl9 2 0.4130 0.6127 0.3171 1
Cl Cl10 2 0.4563 0.7345 0.9110 1
O O11 2 0.0590 0.8177 0.3477 1
O O12 2 0.1324 0.8062 0.0777 1
O O13 2 0.1433 0.9419 0.8268 1
] | 3.068 | 0.0 | 0.5536 | 0.0 |
MP | LiVP2(HO4)2 | data_[Li8V8P16H16O64]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.1829]
_cell_length_b [16.0572]
_cell_length_c [8.8524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiVP2(HO4)2]
_chemical_formula_sum '[Li8 V8 P16 H16 O64]'
_cell_volume [1215.3087]
_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 0.4044 0.8071 0.3089 1
Li Li1 4 0.4577 0.3260 0.3544 1
V V2 4 0.0029 0.1397 0.5076 1
V V3 4 0.0261 0.3898 0.0404 1
P P4 4 0.1249 0.6914 0.2551 1
P P5 4 0.1922 0.2275 0.3186 1
P P6 4 0.3263 0.0212 0.6850 1
P P7 4 0.3449 0.4973 0.6552 1
H H8 4 0.0895 0.4204 0.5934 1
H H9 4 0.1324 0.0082 0.9162 1
H H10 4 0.2024 0.1150 0.1909 1
H H11 4 0.2156 0.4353 0.3971 1
O O12 4 0.0426 0.3627 0.5747 1
O O13 4 0.0442 0.7768 0.2015 1
O O14 4 0.0816 0.2224 0.3862 1
O O15 4 0.0999 0.3495 0.8911 1
O O16 4 0.1316 0.1640 0.1512 1
O O17 4 0.1839 0.4899 0.1294 1
O O18 4 0.1903 0.3144 0.2440 1
O O19 4 0.2241 0.9040 0.1707 1
O O20 4 0.2344 0.0340 0.0089 1
O O21 4 0.3008 0.2992 0.8283 1
O O22 4 0.3221 0.5663 0.0059 1
O O23 4 0.3613 0.0407 0.3340 1
O O24 4 0.3624 0.2047 0.4639 1
O O25 4 0.4167 0.4202 0.1453 1
O O26 4 0.4638 0.4558 0.8366 1
O O27 4 0.4777 0.0586 0.7128 1
] | 2.032 | 0.019 | 0.4587 | 0.0254 |
MP | LiFe2(PO4)2 | data_[Li2Fe4P4O16]
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 [P2_1]
_cell_length_a [5.1739]
_cell_length_b [10.2304]
_cell_length_c [6.9339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiFe2(PO4)2]
_chemical_formula_sum '[Li2 Fe4 P4 O16]'
_cell_volume [367.0108]
_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 0.0498 0.8711 0.7507 1
Fe Fe1 2 0.0545 0.8226 0.2436 1
Fe Fe2 2 0.4523 0.1671 0.2325 1
P P3 2 0.0449 0.5912 0.5167 1
P P4 2 0.4448 0.4070 0.9816 1
O O5 2 0.0093 0.9434 0.4764 1
O O6 2 0.0294 0.1410 0.6835 1
O O7 2 0.1027 0.1686 0.3189 1
O O8 2 0.1517 0.3766 0.9967 1
O O9 2 0.3357 0.6203 0.5597 1
O O10 2 0.4270 0.8428 0.8324 1
O O11 2 0.4365 0.8499 0.2011 1
O O12 2 0.4928 0.5578 0.9853 1
] | 1.436 | 0.05 | 0.3847 | 0.0544 |
MP | Ba3LaI9 | data_[Ba12La4I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.6913]
_cell_length_b [8.0894]
_cell_length_c [33.8992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ba3LaI9]
_chemical_formula_sum '[Ba12 La4 I36]'
_cell_volume [2381.8010]
_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 2 0.1785 0.4825 0.5693 1
Ba Ba1 2 0.2155 0.4735 0.8078 1
Ba Ba2 2 0.2843 0.0178 0.6916 1
Ba Ba3 2 0.3167 0.0145 0.9298 1
Ba Ba4 2 0.6789 0.0302 0.5670 1
Ba Ba5 2 0.7063 0.0026 0.3079 1
La La6 2 0.7978 0.4798 0.6935 1
La La7 2 0.8215 0.4538 0.9328 1
I I8 2 0.0658 0.2447 0.9897 1
I I9 2 0.1242 0.3559 0.4014 1
I I10 2 0.1477 0.3928 0.2025 1
I I11 2 0.3222 0.1114 0.3013 1
I I12 2 0.3437 0.1508 0.0992 1
I I13 2 0.3979 0.2379 0.5098 1
I I14 2 0.5084 0.3230 0.6331 1
I I15 2 0.5145 0.3095 0.7478 1
I I16 2 0.5273 0.3029 0.8721 1
I I17 2 0.5881 0.2570 0.9889 1
I I18 2 0.6460 0.1623 0.2040 1
I I19 2 0.6506 0.2110 0.4008 1
I I20 2 0.8415 0.3993 0.2923 1
I I21 2 0.8464 0.3333 0.1076 1
I I22 2 0.8906 0.2975 0.5063 1
I I23 2 0.9783 0.2029 0.6315 1
I I24 2 0.9838 0.1840 0.7474 1
I I25 2 0.9928 0.1878 0.8726 1
] | 2.252 | 0.014 | 0.4817 | 0.0199 |
MP | KC4(OF)2 | data_[K4C16O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.1673]
_cell_length_b [10.8495]
_cell_length_c [7.1785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [KC4(OF)2]
_chemical_formula_sum '[K4 C16 O8 F8]'
_cell_volume [517.7446]
_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 0.2359 0.1140 0.0304 1
C C1 4 0.3027 0.1761 0.5700 1
C C2 4 0.3135 0.4080 0.5964 1
C C3 4 0.4050 0.4797 0.1731 1
C C4 4 0.4057 0.2956 0.6698 1
O O5 4 0.1667 0.1335 0.6248 1
O O6 4 0.3644 0.1290 0.4423 1
F F7 4 0.1321 0.4108 0.4419 1
F F8 4 0.3131 0.3717 0.0969 1
] | 3.76 | 0.244 | 0.6026 | 0.1802 |
MP | Li4Co5NiO12 | data_[Li8Co10Ni2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9295]
_cell_length_b [4.9395]
_cell_length_c [19.9797]
_cell_angle_alpha [92.8563]
_cell_angle_beta [92.7543]
_cell_angle_gamma [118.8351]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Co5NiO12]
_chemical_formula_sum '[Li8 Co10 Ni2 O24]'
_cell_volume [424.1909]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1312 0.8090 0.3754 1
Li Li1 1 0.1922 0.8621 0.6250 1
Li Li2 1 0.2850 0.6147 0.8720 1
Li Li3 1 0.3846 0.7146 0.1272 1
Li Li4 1 0.6217 0.2836 0.8725 1
Li Li5 1 0.7135 0.3849 0.1272 1
Li Li6 1 0.8094 0.1346 0.3738 1
Li Li7 1 0.8648 0.1909 0.6269 1
Co Co8 1 0.0853 0.4181 0.2506 1
Co Co9 1 0.1683 0.8371 0.5002 1
Co Co10 1 0.2395 0.2474 0.7484 1
Co Co11 1 0.3297 0.6665 0.9998 1
Co Co12 1 0.4168 0.0868 0.2506 1
Co Co13 1 0.5843 0.9199 0.7499 1
Co Co14 1 0.6698 0.3263 0.9999 1
Co Co15 1 0.7579 0.7589 0.2514 1
Co Co16 1 0.8381 0.1672 0.5003 1
Co Co17 1 0.9118 0.5744 0.7488 1
Ni Ni18 1 0.5025 0.5024 0.5002 1
Ni Ni19 1 0.9996 0.9967 0.9999 1
O O20 1 0.0179 0.3800 0.0531 1
O O21 1 0.0483 0.7324 0.1968 1
O O22 1 0.0841 0.0852 0.3048 1
O O23 1 0.1395 0.4772 0.4500 1
O O24 1 0.1616 0.1670 0.5534 1
O O25 1 0.1936 0.5356 0.6935 1
O O26 1 0.2864 0.9486 0.8010 1
O O27 1 0.3415 0.3379 0.9479 1
O O28 1 0.3828 0.0144 0.0530 1
O O29 1 0.4193 0.4201 0.1991 1
O O30 1 0.4664 0.7997 0.3048 1
O O31 1 0.4837 0.1424 0.4506 1
O O32 1 0.5278 0.8657 0.5504 1
O O33 1 0.5320 0.1887 0.6951 1
O O34 1 0.5818 0.5942 0.7989 1
O O35 1 0.6167 0.9786 0.9467 1
O O36 1 0.6583 0.6551 0.0517 1
O O37 1 0.7318 0.0491 0.1968 1
O O38 1 0.7983 0.4683 0.3049 1
O O39 1 0.8374 0.8438 0.4473 1
O O40 1 0.8624 0.5217 0.5498 1
O O41 1 0.8951 0.9123 0.6985 1
O O42 1 0.9456 0.2719 0.8054 1
O O43 1 0.9818 0.6141 0.9467 1
] | 0.048 | 0.069 | 0.0365 | 0.0698 |
MP | Cu2O | data_[Cu4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [4.2878]
_cell_length_b [4.2878]
_cell_length_c [4.2878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [Cu2O]
_chemical_formula_sum '[Cu4 O2]'
_cell_volume [78.8329]
_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 4 0.2500 0.2500 0.7500 1
O O1 2 0.0000 0.0000 0.0000 1
] | 0.513 | 0.0 | 0.2085 | 0.0 |
MP | DyFeO3 | data_[Dy4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6559]
_cell_length_b [7.7131]
_cell_length_c [5.3331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyFeO3]
_chemical_formula_sum '[Dy4 Fe4 O12]'
_cell_volume [232.6497]
_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
[
Dy Dy0 4 0.0693 0.2500 0.9810 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1936 0.5595 0.1910 1
O O3 4 0.0432 0.7500 0.6165 1
] | 0.913 | 0.006 | 0.2986 | 0.0101 |
MP | GeS2 | data_[Ge12S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.9655]
_cell_length_b [22.8661]
_cell_length_c [6.9638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [GeS2]
_chemical_formula_sum '[Ge12 S24]'
_cell_volume [971.7593]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 2 0.1383 0.1254 0.8907 1
Ge Ge1 2 0.2441 0.2629 0.7441 1
Ge Ge2 2 0.4932 0.4878 0.5011 1
Ge Ge3 2 0.6325 0.3753 0.8878 1
Ge Ge4 2 0.7476 0.2381 0.7496 1
Ge Ge5 2 0.9997 0.0122 0.5022 1
S S6 2 0.1466 0.1021 0.5792 1
S S7 2 0.2648 0.4939 0.1369 1
S S8 2 0.2837 0.0510 0.1322 1
S S9 2 0.3098 0.3545 0.8735 1
S S10 2 0.3779 0.2003 0.0303 1
S S11 2 0.3848 0.2457 0.5180 1
S S12 2 0.6170 0.3958 0.5644 1
S S13 2 0.7693 0.0009 0.1402 1
S S14 2 0.7767 0.4484 0.1339 1
S S15 2 0.8296 0.1489 0.9023 1
S S16 2 0.8762 0.3018 0.0319 1
S S17 2 0.8808 0.2537 0.5167 1
] | 2.228 | 0.008 | 0.4793 | 0.0128 |
MP | ReNCl4O3 | data_[Re8N8Cl32O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0384]
_cell_length_b [10.8855]
_cell_length_c [15.7597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReNCl4O3]
_chemical_formula_sum '[Re8 N8 Cl32 O24]'
_cell_volume [1716.2061]
_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
[
Re Re0 4 0.2106 0.7336 0.4696 1
Re Re1 4 0.4151 0.2197 0.7840 1
N N2 4 0.1491 0.1466 0.4732 1
N N3 4 0.1810 0.0009 0.2402 1
Cl Cl4 4 0.0345 0.1625 0.0152 1
Cl Cl5 4 0.0758 0.5945 0.8970 1
Cl Cl6 4 0.1449 0.1905 0.3043 1
Cl Cl7 4 0.1775 0.6584 0.0913 1
Cl Cl8 4 0.1789 0.6421 0.3376 1
Cl Cl9 4 0.3839 0.1274 0.9114 1
Cl Cl10 4 0.3900 0.1408 0.1714 1
Cl Cl11 4 0.4625 0.0999 0.3656 1
O O12 4 0.1119 0.5190 0.6815 1
O O13 4 0.2550 0.1421 0.5033 1
O O14 4 0.2606 0.5996 0.5213 1
O O15 4 0.3172 0.1139 0.7260 1
O O16 4 0.3573 0.6939 0.9512 1
O O17 4 0.4245 0.6737 0.7275 1
] | 1.458 | 0.004 | 0.3878 | 0.0073 |
MP | Sn2N2O | data_[Sn16N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.4546]
_cell_length_b [6.4546]
_cell_length_c [15.8093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sn2N2O]
_chemical_formula_sum '[Sn16 N16 O8]'
_cell_volume [570.3993]
_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
[
Sn Sn0 6 0.1681 0.8319 0.8348 1
Sn Sn1 3 0.0000 0.5000 0.5000 1
Sn Sn2 2 0.0000 0.0000 0.3713 1
Sn Sn3 2 0.3333 0.6667 0.0449 1
Sn Sn4 2 0.3333 0.6667 0.6686 1
Sn Sn5 1 0.0000 0.0000 0.0000 1
N N6 6 0.1547 0.3095 0.0873 1
N N7 6 0.1785 0.3570 0.5824 1
N N8 2 0.0000 0.0000 0.2386 1
N N9 2 0.3333 0.6667 0.9114 1
O O10 6 0.0464 0.5232 0.7575 1
O O11 2 0.3333 0.6667 0.4363 1
] | 0.761 | 0.046 | 0.2677 | 0.0509 |
MP | MnH10SO9 | data_[Mn2H20S2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [P-1]
_cell_length_a [6.1799]
_cell_length_b [6.3327]
_cell_length_c [10.9600]
_cell_angle_alpha [75.4615]
_cell_angle_beta [81.5881]
_cell_angle_gamma [70.0475]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH10SO9]
_chemical_formula_sum '[Mn2 H20 S2 O18]'
_cell_volume [389.3986]
_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 1 0.0000 0.0000 0.0000 1
Mn Mn1 1 0.0000 0.5000 0.5000 1
H H2 2 0.0921 0.8244 0.6057 1
H H3 2 0.1205 0.6559 0.2074 1
H H4 2 0.1813 0.1275 0.3745 1
H H5 2 0.2352 0.2908 0.0176 1
H H6 2 0.2695 0.4193 0.8077 1
H H7 2 0.2705 0.1019 0.1478 1
H H8 2 0.2861 0.6136 0.8679 1
H H9 2 0.3607 0.6394 0.1279 1
H H10 2 0.3787 0.6626 0.3715 1
H H11 2 0.4555 0.3872 0.3866 1
S S12 2 0.3432 0.0257 0.7143 1
O O13 2 0.0348 0.2298 0.4061 1
O O14 2 0.1659 0.1833 0.0790 1
O O15 2 0.1727 0.2623 0.6795 1
O O16 2 0.1915 0.6792 0.1211 1
O O17 2 0.2858 0.9194 0.8479 1
O O18 2 0.3259 0.5264 0.3993 1
O O19 2 0.3377 0.8792 0.6288 1
O O20 2 0.3397 0.4453 0.8750 1
O O21 2 0.4207 0.9516 0.2953 1
] | 0.405 | 0.019 | 0.1781 | 0.0254 |
MP | LiNi(PO3)4 | data_[Li2Ni2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0755]
_cell_length_b [13.6257]
_cell_length_c [7.0872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiNi(PO3)4]
_chemical_formula_sum '[Li2 Ni2 P8 O24]'
_cell_volume [485.8930]
_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 0.4065 0.0094 0.8697 1
Ni Ni1 2 0.4888 0.2368 0.4913 1
P P2 2 0.0020 0.8764 0.4628 1
P P3 2 0.0202 0.5965 0.5469 1
P P4 2 0.1475 0.1715 0.1006 1
P P5 2 0.2268 0.8215 0.1162 1
O O6 2 0.0006 0.8649 0.2375 1
O O7 2 0.0291 0.6039 0.7745 1
O O8 2 0.0462 0.7625 0.9522 1
O O9 2 0.1007 0.9886 0.5030 1
O O10 2 0.1830 0.1674 0.5510 1
O O11 2 0.1976 0.1141 0.9308 1
O O12 2 0.2144 0.8129 0.5728 1
O O13 2 0.2739 0.3673 0.4847 1
O O14 2 0.2949 0.6032 0.4920 1
O O15 2 0.3559 0.9026 0.0220 1
O O16 2 0.3922 0.2107 0.2243 1
O O17 2 0.3994 0.7491 0.2388 1
] | 1.113 | 0.087 | 0.3347 | 0.0835 |
MP | Zn3SbN3 | data_[Zn6Sb2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.8765]
_cell_length_b [6.6401]
_cell_length_c [5.6659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zn3SbN3]
_chemical_formula_sum '[Zn6 Sb2 N6]'
_cell_volume [211.0396]
_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
[
Zn Zn0 4 0.0355 0.2811 0.5181 1
Zn Zn1 2 0.1428 0.5000 0.1173 1
Sb Sb2 2 0.0601 0.0000 0.0045 1
N N3 4 0.1770 0.2352 0.3007 1
N N4 2 0.1980 0.5000 0.8127 1
] | 1.535 | 0.018 | 0.3984 | 0.0243 |
MP | AlSCl7 | data_[Al2S2Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.5544]
_cell_length_b [6.4525]
_cell_length_c [13.6073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [AlSCl7]
_chemical_formula_sum '[Al2 S2 Cl14]'
_cell_volume [561.0288]
_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 0.5546 0.4904 0.1428 1
S S1 2 0.8766 0.0745 0.3115 1
Cl Cl2 2 0.0487 0.2799 0.4075 1
Cl Cl3 2 0.1013 0.0904 0.7668 1
Cl Cl4 2 0.3404 0.3605 0.0145 1
Cl Cl5 2 0.4961 0.3745 0.2834 1
Cl Cl6 2 0.5245 0.1761 0.6389 1
Cl Cl7 2 0.7786 0.1198 0.9077 1
Cl Cl8 2 0.8709 0.3989 0.1389 1
] | 2.496 | 0.0 | 0.5052 | 0.0 |
MP | Na2FePCO7 | data_[Na8Fe4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2093]
_cell_length_b [6.5611]
_cell_length_c [17.8206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2FePCO7]
_chemical_formula_sum '[Na8 Fe4 P4 C4 O28]'
_cell_volume [609.0763]
_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 0.2350 0.2441 0.7904 1
Na Na1 4 0.2515 0.5103 0.1190 1
Fe Fe2 4 0.2148 0.7379 0.4231 1
P P3 4 0.2928 0.2478 0.4614 1
C C4 4 0.2700 0.7465 0.7819 1
O O5 4 0.0437 0.7405 0.8147 1
O O6 4 0.1346 0.2432 0.5345 1
O O7 4 0.2287 0.0622 0.4101 1
O O8 4 0.2345 0.0621 0.9128 1
O O9 4 0.2934 0.7396 0.2115 1
O O10 4 0.4167 0.7387 0.0169 1
O O11 4 0.4670 0.7414 0.8280 1
] | 1.54 | 0.016 | 0.3991 | 0.0221 |
MP | Rb3SbO3 | data_[Rb12Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1382]
_cell_length_b [11.1858]
_cell_length_c [7.8282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3SbO3]
_chemical_formula_sum '[Rb12 Sb4 O12]'
_cell_volume [707.0785]
_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 0.1937 0.5000 1
Rb Rb1 4 0.0000 0.2215 0.0000 1
Rb Rb2 4 0.1773 0.5000 0.6534 1
Sb Sb3 4 0.2379 0.5000 0.1716 1
O O4 8 0.1615 0.3635 0.3008 1
O O5 4 0.0216 0.0000 0.7549 1
] | 2.465 | 0.025 | 0.5023 | 0.0315 |
MP | La6Sm2V3Cr5O24 | data_[La6Sm2V3Cr5O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.8745]
_cell_length_b [7.8160]
_cell_length_c [7.9182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [La6Sm2V3Cr5O24]
_chemical_formula_sum '[La6 Sm2 V3 Cr5 O24]'
_cell_volume [487.3405]
_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
[
La La0 2 0.2514 0.2497 0.7474 1
La La1 2 0.7484 0.2497 0.2523 1
La La2 2 0.7485 0.2500 0.7475 1
Sm Sm3 2 0.2519 0.2498 0.2533 1
V V4 1 0.0004 0.5000 0.0005 1
V V5 1 0.0008 0.0000 0.0008 1
V V6 1 0.4995 0.0000 0.0007 1
Cr Cr7 1 0.0004 0.0000 0.4996 1
Cr Cr8 1 0.0005 0.5000 0.4994 1
Cr Cr9 1 0.4994 0.5000 0.0005 1
Cr Cr10 1 0.4995 0.5000 0.4995 1
Cr Cr11 1 0.4995 0.0000 0.4996 1
O O12 2 0.0017 0.2499 0.0017 1
O O13 2 0.0020 0.2499 0.4980 1
O O14 2 0.4979 0.2505 0.4979 1
O O15 2 0.4982 0.2510 0.0019 1
O O16 1 0.0016 0.5000 0.7468 1
O O17 1 0.0023 0.5000 0.2529 1
O O18 1 0.0050 0.0000 0.2521 1
O O19 1 0.2499 0.0000 0.4964 1
O O20 1 0.2505 0.5000 0.4961 1
O O21 1 0.2520 0.5000 0.0023 1
O O22 1 0.2522 0.0000 0.0045 1
O O23 1 0.4960 0.0000 0.2546 1
O O24 1 0.4961 0.5000 0.2505 1
O O25 1 0.4998 0.0000 0.7455 1
O O26 1 0.4999 0.5000 0.7494 1
O O27 1 0.7478 0.5000 0.0016 1
O O28 1 0.7479 0.0000 0.9992 1
O O29 1 0.7495 0.5000 0.4999 1
O O30 1 0.7501 0.0000 0.4996 1
O O31 1 0.9987 0.0000 0.7482 1
] | 0.966 | 0.126 | 0.3086 | 0.1107 |
MP | Ta2BeO6 | data_[Ta8Be4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5303]
_cell_length_b [7.4310]
_cell_length_c [4.9427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ta2BeO6]
_chemical_formula_sum '[Ta8 Be4 O24]'
_cell_volume [423.4935]
_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
[
Ta Ta0 8 0.1330 0.5035 0.8945 1
Be Be1 4 0.0615 0.2500 0.4008 1
O O2 8 0.0345 0.0757 0.2281 1
O O3 8 0.2312 0.5659 0.5938 1
O O4 4 0.1033 0.2500 0.7042 1
O O5 4 0.1405 0.7500 0.0120 1
] | 3.492 | 0.11 | 0.5846 | 0.0999 |
MP | Li4Ti3O8 | data_[Li8Ti6O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1965]
_cell_length_b [5.9591]
_cell_length_c [6.0076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.8798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Ti3O8]
_chemical_formula_sum '[Li8 Ti6 O16]'
_cell_volume [295.7649]
_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
Li Li2 2 0.0000 0.5000 0.5000 1
Ti Ti3 4 0.2500 0.2500 0.5000 1
Ti Ti4 2 0.0000 0.0000 0.5000 1
O O5 8 0.0145 0.2309 0.2852 1
O O6 4 0.2427 0.0000 0.7261 1
O O7 4 0.2499 0.5000 0.7194 1
] | 2.174 | 0.06 | 0.4737 | 0.0626 |
MP | CdI2 | data_[Cd19I38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3420]
_cell_length_b [4.3420]
_cell_length_c [139.5824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd19 I38]'
_cell_volume [2279.0202]
_cell_formula_units_Z [19]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.0132 1
Cd Cd1 1 0.0000 0.0000 0.1184 1
Cd Cd2 1 0.0000 0.0000 0.2237 1
Cd Cd3 1 0.0000 0.0000 0.3290 1
Cd Cd4 1 0.0000 0.0000 0.4342 1
Cd Cd5 1 0.0000 0.0000 0.5395 1
Cd Cd6 1 0.0000 0.0000 0.6447 1
Cd Cd7 1 0.0000 0.0000 0.7500 1
Cd Cd8 1 0.0000 0.0000 0.8553 1
Cd Cd9 1 0.6667 0.3333 0.0658 1
Cd Cd10 1 0.6667 0.3333 0.1711 1
Cd Cd11 1 0.6667 0.3333 0.2763 1
Cd Cd12 1 0.6667 0.3333 0.3816 1
Cd Cd13 1 0.6667 0.3333 0.4868 1
Cd Cd14 1 0.6667 0.3333 0.5921 1
Cd Cd15 1 0.6667 0.3333 0.6974 1
Cd Cd16 1 0.6667 0.3333 0.8026 1
Cd Cd17 1 0.6667 0.3333 0.9079 1
Cd Cd18 1 0.6667 0.3333 0.9605 1
I I19 1 0.0000 0.0000 0.0782 1
I I20 1 0.0000 0.0000 0.1834 1
I I21 1 0.0000 0.0000 0.2887 1
I I22 1 0.0000 0.0000 0.3940 1
I I23 1 0.0000 0.0000 0.4992 1
I I24 1 0.0000 0.0000 0.6045 1
I I25 1 0.0000 0.0000 0.7098 1
I I26 1 0.0000 0.0000 0.8150 1
I I27 1 0.0000 0.0000 0.9203 1
I I28 1 0.0000 0.0000 0.9729 1
I I29 1 0.3333 0.6667 0.0008 1
I I30 1 0.3333 0.6667 0.0534 1
I I31 1 0.3333 0.6667 0.1060 1
I I32 1 0.3333 0.6667 0.1587 1
I I33 1 0.3333 0.6667 0.2113 1
I I34 1 0.3333 0.6667 0.2639 1
I I35 1 0.3333 0.6667 0.3166 1
I I36 1 0.3333 0.6667 0.3692 1
I I37 1 0.3333 0.6667 0.4218 1
I I38 1 0.3333 0.6667 0.4744 1
I I39 1 0.3333 0.6667 0.5271 1
I I40 1 0.3333 0.6667 0.5797 1
I I41 1 0.3333 0.6667 0.6324 1
I I42 1 0.3333 0.6667 0.6850 1
I I43 1 0.3333 0.6667 0.7376 1
I I44 1 0.3333 0.6667 0.7902 1
I I45 1 0.3333 0.6667 0.8429 1
I I46 1 0.3333 0.6667 0.8955 1
I I47 1 0.3333 0.6667 0.9481 1
I I48 1 0.6667 0.3333 0.0255 1
I I49 1 0.6667 0.3333 0.1308 1
I I50 1 0.6667 0.3333 0.2361 1
I I51 1 0.6667 0.3333 0.3413 1
I I52 1 0.6667 0.3333 0.4466 1
I I53 1 0.6667 0.3333 0.5519 1
I I54 1 0.6667 0.3333 0.6571 1
I I55 1 0.6667 0.3333 0.7624 1
I I56 1 0.6667 0.3333 0.8677 1
] | 2.325 | 0.002 | 0.4889 | 0.0042 |
MP | Cu3P4C4(NO6)2 | data_[Cu12P16C16N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
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 [Pbca]
_cell_length_a [9.3796]
_cell_length_b [9.4484]
_cell_length_c [16.8855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Cu3P4C4(NO6)2]
_chemical_formula_sum '[Cu12 P16 C16 N8 O48]'
_cell_volume [1496.4374]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.2396 0.5632 0.1441 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
P P2 8 0.0425 0.5837 0.3061 1
P P3 8 0.2168 0.1866 0.5322 1
C C4 8 0.1570 0.1922 0.4296 1
C C5 8 0.1625 0.7339 0.3280 1
N N6 8 0.2360 0.2245 0.3740 1
O O7 8 0.0602 0.0043 0.8811 1
O O8 8 0.1082 0.1385 0.2098 1
O O9 8 0.1141 0.5228 0.2332 1
O O10 8 0.1229 0.6620 0.5237 1
O O11 8 0.1351 0.0773 0.5797 1
O O12 8 0.1836 0.1568 0.0506 1
] | 0.555 | 0.53 | 0.2195 | 0.3072 |
MP | LiMn2(PO4)3 | data_[Li2Mn4P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1837]
_cell_length_b [8.2589]
_cell_length_c [8.7622]
_cell_angle_alpha [62.0170]
_cell_angle_beta [62.2513]
_cell_angle_gamma [60.3117]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMn2(PO4)3]
_chemical_formula_sum '[Li2 Mn4 P6 O24]'
_cell_volume [432.8353]
_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 0.2480 0.9284 0.1325 1
Mn Mn1 2 0.1423 0.1472 0.5702 1
Mn Mn2 2 0.3491 0.3541 0.9483 1
P P3 2 0.0369 0.7488 0.7483 1
P P4 2 0.2516 0.5305 0.2491 1
P P5 2 0.4666 0.0342 0.7492 1
O O6 2 0.0167 0.7957 0.5645 1
O O7 2 0.1065 0.8995 0.7354 1
O O8 2 0.1132 0.7407 0.2621 1
O O9 2 0.1703 0.2102 0.1017 1
O O10 2 0.1787 0.5366 0.7973 1
O O11 2 0.1972 0.3815 0.4350 1
O O12 2 0.2137 0.5147 0.0996 1
O O13 2 0.2585 0.1217 0.7322 1
O O14 2 0.3738 0.0001 0.4271 1
O O15 2 0.4658 0.5091 0.2042 1
O O16 2 0.4658 0.8400 0.9140 1
O O17 2 0.4994 0.1749 0.7945 1
] | 1.221 | 0.009 | 0.3524 | 0.014 |
MP | SrC2 | data_[Sr3C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0347]
_cell_length_b [5.0347]
_cell_length_c [6.9200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrC2]
_chemical_formula_sum '[Sr3 C6]'
_cell_volume [151.9059]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.0000 1
C C1 6 0.0000 0.0000 0.4084 1
] | 1.774 | 0.202 | 0.429 | 0.1572 |
MP | Li2Sb(PO3)5 | data_[Li4Sb2P10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4830]
_cell_length_b [14.0844]
_cell_length_c [9.0411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2Sb(PO3)5]
_chemical_formula_sum '[Li4 Sb2 P10 O30]'
_cell_volume [683.1591]
_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 0.0610 0.1421 0.0715 1
Sb Sb1 2 0.5000 0.0000 0.5000 1
P P2 4 0.0075 0.1457 0.5196 1
P P3 4 0.3252 0.0834 0.8215 1
P P4 2 0.4568 0.7500 0.9936 1
O O5 4 0.1263 0.0783 0.4247 1
O O6 4 0.1566 0.1489 0.6907 1
O O7 4 0.1728 0.0544 0.9319 1
O O8 4 0.2669 0.6351 0.4833 1
O O9 4 0.4555 0.0088 0.7454 1
O O10 4 0.4630 0.6598 0.1066 1
O O11 2 0.0622 0.2500 0.4630 1
O O12 2 0.1952 0.7500 0.9004 1
O O13 2 0.3133 0.2500 0.0728 1
] | 3.967 | 0.037 | 0.6157 | 0.0429 |
MP | VFe(PO4)2 | data_[V9Fe9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [R3]
_cell_length_a [8.6428]
_cell_length_b [8.6428]
_cell_length_c [20.6379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [VFe(PO4)2]
_chemical_formula_sum '[V9 Fe9 P18 O72]'
_cell_volume [1335.0826]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 3 0.0000 0.0000 0.0013 1
V V1 3 0.0000 0.0000 0.5008 1
V V2 3 0.0000 0.0000 0.8554 1
Fe Fe3 3 0.0000 0.0000 0.1461 1
Fe Fe4 3 0.0000 0.0000 0.3544 1
Fe Fe5 3 0.0000 0.0000 0.6456 1
P P6 9 0.0374 0.6672 0.9162 1
P P7 9 0.0386 0.3711 0.4163 1
O O8 9 0.0045 0.8035 0.3110 1
O O9 9 0.0097 0.8338 0.9238 1
O O10 9 0.0125 0.1978 0.8108 1
O O11 9 0.0168 0.1823 0.4276 1
O O12 9 0.1420 0.6794 0.8554 1
O O13 9 0.1442 0.4617 0.3555 1
O O14 9 0.1651 0.4843 0.7412 1
O O15 9 0.1651 0.6776 0.2409 1
] | 0.083 | 0.067 | 0.0558 | 0.0682 |
MP | Mn5CrO12 | data_[Mn10Cr2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.0391]
_cell_length_b [8.7797]
_cell_length_c [9.3445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn5CrO12]
_chemical_formula_sum '[Mn10 Cr2 O24]'
_cell_volume [413.4110]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.1667 0.5000 1
Mn Mn1 4 0.0000 0.3333 0.0000 1
Mn Mn2 2 0.0000 0.5000 0.5000 1
Cr Cr3 2 0.0000 0.0000 0.0000 1
O O4 8 0.1663 0.3335 0.6029 1
O O5 8 0.1667 0.1681 0.8968 1
O O6 4 0.1668 0.0000 0.6030 1
O O7 4 0.1678 0.5000 0.8965 1
] | 0.84 | 0.063 | 0.2842 | 0.0651 |
MP | K2Ti(Si2O5)3 | data_[K2Ti1Si6O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
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 [7.0298]
_cell_length_b [7.3410]
_cell_length_c [7.6084]
_cell_angle_alpha [99.1192]
_cell_angle_beta [105.9513]
_cell_angle_gamma [112.6738]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Ti(Si2O5)3]
_chemical_formula_sum '[K2 Ti1 Si6 O15]'
_cell_volume [332.5149]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2855 0.7141 0.8208 1
Ti Ti1 1 0.0000 0.0000 0.0000 1
Si Si2 2 0.1467 0.8323 0.3692 1
Si Si3 2 0.3002 0.1862 0.7422 1
Si Si4 2 0.3169 0.4976 0.3119 1
O O5 2 0.1157 0.2639 0.6481 1
O O6 2 0.1223 0.2725 0.1861 1
O O7 2 0.1706 0.9123 0.1886 1
O O8 2 0.2069 0.6398 0.3895 1
O O9 2 0.2602 0.0981 0.9167 1
O O10 2 0.2978 0.0097 0.5777 1
O O11 2 0.4538 0.6125 0.1830 1
O O12 1 0.5000 0.5000 0.5000 1
] | 3.257 | 0.004 | 0.5678 | 0.0073 |
MP | Na4Al3Ge3O13 | data_[Na24Al18Ge18O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [12.8358]
_cell_length_b [12.8358]
_cell_length_c [15.8596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Na4Al3Ge3O13]
_chemical_formula_sum '[Na24 Al18 Ge18 O78]'
_cell_volume [2262.9107]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 18 0.1059 0.2118 0.5606 1
Na Na1 6 0.0000 0.0000 0.3183 1
Al Al2 18 0.0818 0.4150 0.9180 1
Ge Ge3 18 0.0817 0.4147 0.4179 1
O O4 18 0.0036 0.2855 0.1429 1
O O5 18 0.0037 0.2854 0.6431 1
O O6 18 0.0947 0.1897 0.7656 1
O O7 18 0.1878 0.3760 0.4547 1
O O8 6 0.0000 0.0000 0.0470 1
] | 0.999 | 0.042 | 0.3147 | 0.0474 |
MP | SiC | data_[Si87C87]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0977]
_cell_length_b [3.0977]
_cell_length_c [219.6951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SiC]
_chemical_formula_sum '[Si87 C87]'
_cell_volume [1825.7242]
_cell_formula_units_Z [87]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 3 0.0000 0.0000 0.0230 1
Si Si1 3 0.0000 0.0000 0.0689 1
Si Si2 3 0.0000 0.0000 0.0919 1
Si Si3 3 0.0000 0.0000 0.1379 1
Si Si4 3 0.0000 0.0000 0.1609 1
Si Si5 3 0.0000 0.0000 0.2069 1
Si Si6 3 0.0000 0.0000 0.2299 1
Si Si7 3 0.0000 0.0000 0.2758 1
Si Si8 3 0.0000 0.0000 0.2988 1
Si Si9 3 0.0000 0.0000 0.3448 1
Si Si10 3 0.0000 0.0000 0.3793 1
Si Si11 3 0.0000 0.0000 0.4138 1
Si Si12 3 0.0000 0.0000 0.4483 1
Si Si13 3 0.0000 0.0000 0.4827 1
Si Si14 3 0.0000 0.0000 0.5172 1
Si Si15 3 0.0000 0.0000 0.5517 1
Si Si16 3 0.0000 0.0000 0.5862 1
Si Si17 3 0.0000 0.0000 0.6207 1
Si Si18 3 0.0000 0.0000 0.6552 1
Si Si19 3 0.0000 0.0000 0.7011 1
Si Si20 3 0.0000 0.0000 0.7241 1
Si Si21 3 0.0000 0.0000 0.7701 1
Si Si22 3 0.0000 0.0000 0.7931 1
Si Si23 3 0.0000 0.0000 0.8391 1
Si Si24 3 0.0000 0.0000 0.8621 1
Si Si25 3 0.0000 0.0000 0.9080 1
Si Si26 3 0.0000 0.0000 0.9310 1
Si Si27 3 0.0000 0.0000 0.9770 1
Si Si28 3 0.0000 0.0000 1.0000 1
C C29 3 0.0000 0.0000 0.0086 1
C C30 3 0.0000 0.0000 0.0316 1
C C31 3 0.0000 0.0000 0.0776 1
C C32 3 0.0000 0.0000 0.1006 1
C C33 3 0.0000 0.0000 0.1465 1
C C34 3 0.0000 0.0000 0.1695 1
C C35 3 0.0000 0.0000 0.2155 1
C C36 3 0.0000 0.0000 0.2385 1
C C37 3 0.0000 0.0000 0.2845 1
C C38 3 0.0000 0.0000 0.3075 1
C C39 3 0.0000 0.0000 0.3535 1
C C40 3 0.0000 0.0000 0.3880 1
C C41 3 0.0000 0.0000 0.4224 1
C C42 3 0.0000 0.0000 0.4569 1
C C43 3 0.0000 0.0000 0.4914 1
C C44 3 0.0000 0.0000 0.5259 1
C C45 3 0.0000 0.0000 0.5604 1
C C46 3 0.0000 0.0000 0.5949 1
C C47 3 0.0000 0.0000 0.6293 1
C C48 3 0.0000 0.0000 0.6638 1
C C49 3 0.0000 0.0000 0.7098 1
C C50 3 0.0000 0.0000 0.7328 1
C C51 3 0.0000 0.0000 0.7787 1
C C52 3 0.0000 0.0000 0.8017 1
C C53 3 0.0000 0.0000 0.8477 1
C C54 3 0.0000 0.0000 0.8707 1
C C55 3 0.0000 0.0000 0.9167 1
C C56 3 0.0000 0.0000 0.9397 1
C C57 3 0.0000 0.0000 0.9856 1
] | 1.941 | 0.032 | 0.4486 | 0.0383 |
MP | Li8Be6P7O29 | data_[Li16Be12P14O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [11.6872]
_cell_length_b [11.6872]
_cell_length_c [9.3502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Li8Be6P7O29]
_chemical_formula_sum '[Li16 Be12 P14 O58]'
_cell_volume [1106.0550]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0988 0.5444 0.4567 1
Li Li1 6 0.1730 0.3484 0.2588 1
Li Li2 2 0.0000 0.0000 0.0523 1
Li Li3 2 0.3333 0.6667 0.8812 1
Be Be4 6 0.0011 0.7463 0.0076 1
Be Be5 6 0.0892 0.4177 0.7561 1
P P6 6 0.0002 0.2511 0.0072 1
P P7 6 0.0852 0.6633 0.7558 1
P P8 2 0.3333 0.6667 0.2629 1
O O9 6 0.0049 0.2806 0.8455 1
O O10 6 0.0049 0.7144 0.8385 1
O O11 6 0.0449 0.5231 0.8103 1
O O12 6 0.0498 0.3830 0.5871 1
O O13 6 0.0512 0.6576 0.5944 1
O O14 6 0.0947 0.1947 0.5288 1
O O15 6 0.1382 0.2853 0.0644 1
O O16 6 0.2358 0.7520 0.7818 1
O O17 6 0.2503 0.5251 0.3237 1
O O18 2 0.0000 0.0000 0.2807 1
O O19 2 0.3333 0.6667 0.0980 1
] | 0.189 | 0.0 | 0.1038 | 0.0 |
MP | Rb4CeH12C3O17 | data_[Rb8Ce2H24C6O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
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 [P-1]
_cell_length_a [9.5398]
_cell_length_b [11.6649]
_cell_length_c [12.2909]
_cell_angle_alpha [61.9498]
_cell_angle_beta [68.4333]
_cell_angle_gamma [74.9290]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb4CeH12C3O17]
_chemical_formula_sum '[Rb8 Ce2 H24 C6 O34]'
_cell_volume [1116.2292]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1903 0.8851 0.2453 1
Rb Rb1 2 0.2240 0.4894 0.8280 1
Rb Rb2 2 0.2946 0.9454 0.5332 1
Rb Rb3 2 0.2970 0.6342 0.0704 1
Ce Ce4 2 0.1403 0.3291 0.4871 1
H H5 2 0.0023 0.5447 0.3390 1
H H6 2 0.0204 0.2893 0.0072 1
H H7 2 0.0562 0.6754 0.9658 1
H H8 2 0.0645 0.9160 0.9689 1
H H9 2 0.0861 0.1129 0.2879 1
H H10 2 0.1965 0.9902 0.9395 1
H H11 2 0.2840 0.3706 0.0820 1
H H12 2 0.4040 0.6935 0.4475 1
H H13 2 0.4496 0.1304 0.1966 1
H H14 2 0.4727 0.2646 0.8540 1
H H15 2 0.4894 0.9814 0.2328 1
H H16 2 0.4960 0.7539 0.0917 1
C C17 2 0.0467 0.2523 0.3346 1
C C18 2 0.2983 0.2397 0.7089 1
C C19 2 0.4491 0.3197 0.3303 1
O O20 2 0.0410 0.3762 0.2922 1
O O21 2 0.0498 0.2057 0.2519 1
O O22 2 0.0536 0.1720 0.4474 1
O O23 2 0.0591 0.6155 0.3190 1
O O24 2 0.1122 0.5761 0.4317 1
O O25 2 0.1512 0.9082 0.9973 1
O O26 2 0.1515 0.1730 0.6360 1
O O27 2 0.1863 0.1768 0.0242 1
O O28 2 0.2908 0.3516 0.6352 1
O O29 2 0.3136 0.1377 0.7936 1
O O30 2 0.3453 0.7781 0.4221 1
O O31 2 0.3501 0.6786 0.8374 1
O O32 2 0.3771 0.4333 0.3047 1
O O33 2 0.3846 0.2155 0.3951 1
O O34 2 0.3949 0.6927 0.7027 1
O O35 2 0.4110 0.0462 0.2549 1
O O36 2 0.4353 0.9929 0.0027 1
] | 0.083 | 0.551 | 0.0558 | 0.3151 |
MP | Li2Mn(PO3)4 | data_[Li2Mn1P4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0007]
_cell_length_b [7.1134]
_cell_length_c [7.5339]
_cell_angle_alpha [66.2149]
_cell_angle_beta [83.7662]
_cell_angle_gamma [72.0113]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn(PO3)4]
_chemical_formula_sum '[Li2 Mn1 P4 O12]'
_cell_volume [233.2039]
_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 0.0350 0.2597 0.5501 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
P P2 2 0.4346 0.3994 0.7822 1
P P3 2 0.4368 0.1944 0.2114 1
O O4 2 0.2143 0.1436 0.3531 1
O O5 2 0.2232 0.4558 0.6300 1
O O6 2 0.2755 0.7516 0.2174 1
O O7 2 0.2937 0.2987 0.9932 1
O O8 2 0.2963 0.9814 0.7860 1
O O9 2 0.4652 0.6139 0.7851 1
] | 4.029 | 0.048 | 0.6195 | 0.0526 |
MP | ZnS | data_[Zn54S54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8740]
_cell_length_b [3.8740]
_cell_length_c [168.9742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn54 S54]'
_cell_volume [2196.1682]
_cell_formula_units_Z [54]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3 0.0000 0.0000 0.0000 1
Zn Zn1 3 0.0000 0.0000 0.0556 1
Zn Zn2 3 0.0000 0.0000 0.1111 1
Zn Zn3 3 0.0000 0.0000 0.1667 1
Zn Zn4 3 0.0000 0.0000 0.2222 1
Zn Zn5 3 0.0000 0.0000 0.2778 1
Zn Zn6 3 0.0000 0.0000 0.3518 1
Zn Zn7 3 0.0000 0.0000 0.4074 1
Zn Zn8 3 0.0000 0.0000 0.4630 1
Zn Zn9 3 0.0000 0.0000 0.5185 1
Zn Zn10 3 0.0000 0.0000 0.5926 1
Zn Zn11 3 0.0000 0.0000 0.6482 1
Zn Zn12 3 0.0000 0.0000 0.7037 1
Zn Zn13 3 0.0000 0.0000 0.7593 1
Zn Zn14 3 0.0000 0.0000 0.8148 1
Zn Zn15 3 0.0000 0.0000 0.8704 1
Zn Zn16 3 0.0000 0.0000 0.9074 1
Zn Zn17 3 0.0000 0.0000 0.9630 1
S S18 3 0.0000 0.0000 0.0139 1
S S19 3 0.0000 0.0000 0.0694 1
S S20 3 0.0000 0.0000 0.1250 1
S S21 3 0.0000 0.0000 0.1805 1
S S22 3 0.0000 0.0000 0.2361 1
S S23 3 0.0000 0.0000 0.2917 1
S S24 3 0.0000 0.0000 0.3657 1
S S25 3 0.0000 0.0000 0.4213 1
S S26 3 0.0000 0.0000 0.4768 1
S S27 3 0.0000 0.0000 0.5324 1
S S28 3 0.0000 0.0000 0.6065 1
S S29 3 0.0000 0.0000 0.6620 1
S S30 3 0.0000 0.0000 0.7176 1
S S31 3 0.0000 0.0000 0.7731 1
S S32 3 0.0000 0.0000 0.8287 1
S S33 3 0.0000 0.0000 0.8842 1
S S34 3 0.0000 0.0000 0.9213 1
S S35 3 0.0000 0.0000 0.9768 1
] | 1.986 | 0.012 | 0.4536 | 0.0176 |
MP | Rb2ErCuCl6 | data_[Rb8Er4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3604]
_cell_length_b [10.3604]
_cell_length_c [10.3604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2ErCuCl6]
_chemical_formula_sum '[Rb8 Er4 Cu4 Cl24]'
_cell_volume [1112.0680]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Er Er1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2524 1
] | 2.213 | 0.038 | 0.4777 | 0.0438 |
MP | La7SmMn5Fe3O20 | data_[La28Sm4Mn20Fe12O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.1752]
_cell_length_b [11.8671]
_cell_length_c [17.8362]
_cell_angle_alpha [109.4029]
_cell_angle_beta [108.1945]
_cell_angle_gamma [90.0339]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La7SmMn5Fe3O20]
_chemical_formula_sum '[La28 Sm4 Mn20 Fe12 O80]'
_cell_volume [2105.0850]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0458 0.7933 0.1100 1
La La1 1 0.0498 0.2954 0.6126 1
La La2 1 0.0528 0.2950 0.1094 1
La La3 1 0.0537 0.7906 0.6104 1
La La4 1 0.1887 0.9350 0.3894 1
La La5 1 0.1891 0.9341 0.8894 1
La La6 1 0.1933 0.4351 0.3906 1
La La7 1 0.2962 0.0661 0.6101 1
La La8 1 0.2988 0.5654 0.1083 1
La La9 1 0.3028 0.0646 0.1093 1
La La10 1 0.3061 0.5647 0.6106 1
La La11 1 0.4363 0.2052 0.8889 1
La La12 1 0.4412 0.7056 0.3888 1
La La13 1 0.4422 0.2057 0.3899 1
La La14 1 0.4445 0.7073 0.8901 1
La La15 1 0.5512 0.2950 0.6106 1
La La16 1 0.5516 0.7962 0.6119 1
La La17 1 0.5531 0.2958 0.1096 1
La La18 1 0.5566 0.7934 0.1099 1
La La19 1 0.6886 0.4339 0.3894 1
La La20 1 0.6917 0.4320 0.8906 1
La La21 1 0.6969 0.9364 0.3910 1
La La22 1 0.8011 0.5646 0.6099 1
La La23 1 0.8026 0.0669 0.1100 1
La La24 1 0.8044 0.0668 0.6127 1
La La25 1 0.9366 0.7057 0.8894 1
La La26 1 0.9419 0.2089 0.3916 1
La La27 1 0.9419 0.7039 0.3880 1
Sm Sm28 1 0.1874 0.4329 0.8918 1
Sm Sm29 1 0.6914 0.9350 0.8920 1
Sm Sm30 1 0.7974 0.5653 0.1076 1
Sm Sm31 1 0.9407 0.2068 0.8912 1
Mn Mn32 1 0.1054 0.5968 0.2480 1
Mn Mn33 1 0.1073 0.0981 0.7521 1
Mn Mn34 1 0.1083 0.0984 0.2497 1
Mn Mn35 1 0.1094 0.5960 0.7517 1
Mn Mn36 1 0.2533 0.7481 0.9987 1
Mn Mn37 1 0.2536 0.7498 0.4997 1
Mn Mn38 1 0.3565 0.4024 0.7518 1
Mn Mn39 1 0.3585 0.4029 0.2491 1
Mn Mn40 1 0.3588 0.9013 0.2490 1
Mn Mn41 1 0.3616 0.9036 0.7513 1
Mn Mn42 1 0.5039 0.0014 0.5003 1
Mn Mn43 1 0.6093 0.0976 0.2491 1
Mn Mn44 1 0.6100 0.5982 0.7511 1
Mn Mn45 1 0.6107 0.5980 0.2494 1
Mn Mn46 1 0.6108 0.0976 0.7521 1
Mn Mn47 1 0.7554 0.7501 0.5005 1
Mn Mn48 1 0.8575 0.9040 0.7520 1
Mn Mn49 1 0.8588 0.4034 0.2490 1
Mn Mn50 1 0.8592 0.9029 0.2496 1
Mn Mn51 1 0.8606 0.4020 0.7521 1
Fe Fe52 1 0.0024 0.4976 0.9985 1
Fe Fe53 1 0.0041 0.0004 0.9988 1
Fe Fe54 1 0.0042 0.0005 0.5008 1
Fe Fe55 1 0.0045 0.4980 0.4997 1
Fe Fe56 1 0.2536 0.2507 0.5007 1
Fe Fe57 1 0.2538 0.2496 0.9988 1
Fe Fe58 1 0.5042 0.4995 0.9992 1
Fe Fe59 1 0.5051 0.5003 0.5000 1
Fe Fe60 1 0.5062 0.0010 0.9992 1
Fe Fe61 1 0.7543 0.7502 0.9994 1
Fe Fe62 1 0.7546 0.2504 0.4999 1
Fe Fe63 1 0.7550 0.2494 0.9989 1
O O64 1 0.0936 0.1174 0.6409 1
O O65 1 0.0950 0.1168 0.1383 1
O O66 1 0.0981 0.6123 0.6394 1
O O67 1 0.0982 0.6166 0.1383 1
O O68 1 0.1112 0.6128 0.9738 1
O O69 1 0.1119 0.1192 0.9743 1
O O70 1 0.1143 0.1149 0.4784 1
O O71 1 0.1147 0.6159 0.4771 1
O O72 1 0.1330 0.8807 0.5215 1
O O73 1 0.1335 0.3809 0.0181 1
O O74 1 0.1347 0.8828 0.0225 1
O O75 1 0.1369 0.3820 0.5223 1
O O76 1 0.1670 0.4271 0.7560 1
O O77 1 0.1673 0.9275 0.2491 1
O O78 1 0.1680 0.4291 0.2496 1
O O79 1 0.1695 0.9284 0.7498 1
O O80 1 0.2063 0.7272 0.3589 1
O O81 1 0.2065 0.2278 0.3608 1
O O82 1 0.2094 0.2301 0.8605 1
O O83 1 0.2117 0.7303 0.8591 1
O O84 1 0.3441 0.2726 0.1379 1
O O85 1 0.3443 0.2734 0.6401 1
O O86 1 0.3484 0.7719 0.6405 1
O O87 1 0.3517 0.7704 0.1391 1
O O88 1 0.3603 0.6026 0.9720 1
O O89 1 0.3632 0.1142 0.4776 1
O O90 1 0.3663 0.1101 0.9783 1
O O91 1 0.3674 0.6106 0.4776 1
O O92 1 0.3853 0.3893 0.0204 1
O O93 1 0.3854 0.8931 0.5238 1
O O94 1 0.3878 0.3910 0.5225 1
O O95 1 0.3904 0.8902 0.0229 1
O O96 1 0.4182 0.0728 0.7495 1
O O97 1 0.4183 0.0713 0.2490 1
O O98 1 0.4190 0.5707 0.7506 1
O O99 1 0.4195 0.5721 0.2491 1
O O100 1 0.4557 0.3830 0.3598 1
O O101 1 0.4594 0.8831 0.3604 1
O O102 1 0.4628 0.3809 0.8603 1
O O103 1 0.4668 0.8844 0.8604 1
O O104 1 0.5953 0.6177 0.6399 1
O O105 1 0.5979 0.1187 0.1389 1
O O106 1 0.6015 0.1192 0.6417 1
O O107 1 0.6055 0.6164 0.1396 1
O O108 1 0.6138 0.6172 0.4776 1
O O109 1 0.6156 0.6191 0.9808 1
O O110 1 0.6167 0.1194 0.4772 1
O O111 1 0.6168 0.1165 0.9750 1
O O112 1 0.6361 0.3834 0.5221 1
O O113 1 0.6381 0.8841 0.0203 1
O O114 1 0.6383 0.8834 0.5248 1
O O115 1 0.6403 0.3862 0.0252 1
O O116 1 0.6677 0.9276 0.7550 1
O O117 1 0.6679 0.4279 0.2497 1
O O118 1 0.6694 0.9285 0.2498 1
O O119 1 0.6698 0.4292 0.7510 1
O O120 1 0.7065 0.2279 0.3602 1
O O121 1 0.7065 0.7300 0.8615 1
O O122 1 0.7114 0.7278 0.3605 1
O O123 1 0.7181 0.2287 0.8602 1
O O124 1 0.8443 0.7706 0.1389 1
O O125 1 0.8472 0.2715 0.1389 1
O O126 1 0.8479 0.2727 0.6406 1
O O127 1 0.8501 0.7735 0.6413 1
O O128 1 0.8626 0.1062 0.9713 1
O O129 1 0.8638 0.6097 0.9814 1
O O130 1 0.8658 0.1114 0.4785 1
O O131 1 0.8662 0.6059 0.4776 1
O O132 1 0.8842 0.8896 0.0198 1
O O133 1 0.8861 0.3879 0.5236 1
O O134 1 0.8868 0.3902 0.0250 1
O O135 1 0.8888 0.8923 0.5234 1
O O136 1 0.9124 0.5724 0.2443 1
O O137 1 0.9175 0.5716 0.7502 1
O O138 1 0.9181 0.0727 0.2505 1
O O139 1 0.9183 0.0761 0.7560 1
O O140 1 0.9566 0.8825 0.3603 1
O O141 1 0.9580 0.3847 0.3601 1
O O142 1 0.9594 0.8799 0.8602 1
O O143 1 0.9622 0.3797 0.8611 1
] | 0.419 | 0.183 | 0.1823 | 0.1462 |
MP | Sr4CuIr2O9 | data_[Sr12Cu3Ir6O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.0728]
_cell_length_b [9.8042]
_cell_length_c [9.8507]
_cell_angle_alpha [119.6383]
_cell_angle_beta [90.1261]
_cell_angle_gamma [90.0309]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr4CuIr2O9]
_chemical_formula_sum '[Sr12 Cu3 Ir6 O27]'
_cell_volume [677.6514]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0010 0.0040 0.6782 1
Sr Sr1 1 0.2525 0.3297 0.0230 1
Sr Sr2 1 0.2525 0.9886 0.3241 1
Sr Sr3 1 0.2545 0.6939 0.6669 1
Sr Sr4 1 0.4970 0.0067 0.6530 1
Sr Sr5 1 0.5005 0.3590 0.3588 1
Sr Sr6 1 0.5035 0.6416 0.0072 1
Sr Sr7 1 0.7441 0.3160 0.9869 1
Sr Sr8 1 0.7447 0.6708 0.6928 1
Sr Sr9 1 0.7520 0.0268 0.3390 1
Sr Sr10 1 0.9994 0.6755 0.0052 1
Sr Sr11 1 0.9995 0.3218 0.3228 1
Cu Cu12 1 0.2661 0.3898 0.7264 1
Cu Cu13 1 0.5000 1.0000 0.0618 1
Cu Cu14 1 0.7342 0.7259 0.3891 1
Ir Ir15 1 0.0788 0.6611 0.3297 1
Ir Ir16 1 0.1557 0.9984 0.9971 1
Ir Ir17 1 0.3907 0.6625 0.3311 1
Ir Ir18 1 0.6093 0.3335 0.6643 1
Ir Ir19 1 0.8441 0.9977 0.9958 1
Ir Ir20 1 0.9211 0.3336 0.6646 1
O O21 1 0.0004 0.8326 0.8302 1
O O22 1 0.0011 0.9950 0.1648 1
O O23 1 0.0507 0.1788 0.4904 1
O O24 1 0.0774 0.5018 0.6885 1
O O25 1 0.0782 0.3182 0.8116 1
O O26 1 0.2363 0.5022 0.3518 1
O O27 1 0.2368 0.8462 0.4922 1
O O28 1 0.2369 0.6431 0.1520 1
O O29 1 0.2885 0.0057 0.8320 1
O O30 1 0.3090 0.1553 0.1645 1
O O31 1 0.3119 0.8406 0.0016 1
O O32 1 0.4555 0.5068 0.6867 1
O O33 1 0.4560 0.3195 0.8188 1
O O34 1 0.4738 0.1740 0.4878 1
O O35 1 0.5254 0.4839 0.1719 1
O O36 1 0.5434 0.6848 0.5049 1
O O37 1 0.5465 0.8167 0.3188 1
O O38 1 0.6887 0.8430 0.0076 1
O O39 1 0.6912 0.1594 0.1581 1
O O40 1 0.7099 0.9950 0.8265 1
O O41 1 0.7629 0.1547 0.6448 1
O O42 1 0.7633 0.3544 0.5050 1
O O43 1 0.7640 0.4964 0.8494 1
O O44 1 0.9221 0.8088 0.3142 1
O O45 1 0.9236 0.6843 0.4973 1
O O46 1 0.9468 0.4874 0.1762 1
O O47 1 0.9986 0.1623 0.9925 1
] | 0.224 | 0.0 | 0.1175 | 0.0 |
MP | K2As2Pd | data_[K8As8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.5777]
_cell_length_b [14.6229]
_cell_length_c [6.0940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2As2Pd]
_chemical_formula_sum '[K8 As8 Pd4]'
_cell_volume [586.1517]
_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 0.2059 0.7500 1
K K1 4 0.0000 0.4215 0.2500 1
As As2 8 0.1854 0.1111 0.2500 1
Pd Pd3 4 0.0000 0.0000 0.0000 1
] | 0.646 | 0.0 | 0.2418 | 0.0 |
MP | FeSiO4 | data_[Fe24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Ia-3d]
_cell_length_a [11.5265]
_cell_length_b [11.5265]
_cell_length_c [11.5265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [FeSiO4]
_chemical_formula_sum '[Fe24 Si24 O96]'
_cell_volume [1531.4203]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 24 0.0000 0.2500 0.1250 1
Si Si1 24 0.0000 0.2500 0.3750 1
O O2 96 0.0310 0.0653 0.6638 1
] | 0.009 | 0.435 | 0.0097 | 0.2696 |
MP | Na2SrAl4(SiO4)4 | data_[Na8Sr4Al16Si16O64]
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
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [8.5565]
_cell_length_b [9.9680]
_cell_length_c [16.9261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [Na2SrAl4(SiO4)4]
_chemical_formula_sum '[Na8 Sr4 Al16 Si16 O64]'
_cell_volume [1443.6492]
_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 0.0419 0.1757 0.5953 1
Sr Sr1 4 0.0000 0.0000 0.3460 1
Al Al2 8 0.0693 0.3090 0.9366 1
Al Al3 8 0.2226 0.4498 0.6894 1
Si Si4 8 0.0758 0.3011 0.2542 1
Si Si5 8 0.2364 0.4452 0.5017 1
O O6 8 0.0025 0.2828 0.3419 1
O O7 8 0.0528 0.3524 0.6893 1
O O8 8 0.0779 0.3556 0.5037 1
O O9 8 0.1159 0.8564 0.4674 1
O O10 8 0.1216 0.8533 0.7281 1
O O11 8 0.2156 0.9909 0.5922 1
O O12 8 0.2233 0.4067 0.2512 1
O O13 8 0.2257 0.4240 0.9430 1
] | 4.783 | 0.0 | 0.662 | 0.0 |
MP | CuAg7As4ClO14 | data_[Cu4Ag28As16Cl4O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.4872]
_cell_length_b [9.1249]
_cell_length_c [16.7706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CuAg7As4ClO14]
_chemical_formula_sum '[Cu4 Ag28 As16 Cl4 O56]'
_cell_volume [1598.2959]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2184 0.4950 0.8410 1
Ag Ag1 4 0.1198 0.2660 0.1782 1
Ag Ag2 4 0.1827 0.2339 0.6802 1
Ag Ag3 4 0.2244 0.1074 0.3431 1
Ag Ag4 4 0.2555 0.2395 0.0092 1
Ag Ag5 4 0.3558 0.2399 0.5164 1
Ag Ag6 4 0.4412 0.0734 0.1853 1
Ag Ag7 4 0.4998 0.4427 1.0000 1
As As8 4 0.0144 0.1743 0.8429 1
As As9 4 0.0734 0.4505 0.5030 1
As As10 4 0.3859 0.4857 0.1845 1
As As11 4 0.4302 0.1829 0.8448 1
Cl Cl12 4 0.2090 0.0331 0.1082 1
O O13 4 0.0132 0.0403 0.7623 1
O O14 4 0.0174 0.4356 0.0727 1
O O15 4 0.0664 0.3292 0.7977 1
O O16 4 0.0890 0.3205 0.3251 1
O O17 4 0.1203 0.0931 0.9128 1
O O18 4 0.1300 0.2838 0.5361 1
O O19 4 0.1844 0.4596 0.9509 1
O O20 4 0.2423 0.4726 0.2280 1
O O21 4 0.3287 0.0889 0.7784 1
O O22 4 0.3648 0.3113 0.3764 1
O O23 4 0.3784 0.3524 0.8711 1
O O24 4 0.4000 0.3487 0.1168 1
O O25 4 0.4077 0.3402 0.6512 1
O O26 4 0.4294 0.0754 0.9368 1
] | 0.218 | 0.017 | 0.1152 | 0.0232 |
MP | SrAlF5 | data_[Sr64Al64F320]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [20.2045]
_cell_length_b [20.2045]
_cell_length_c [14.5413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [SrAlF5]
_chemical_formula_sum '[Sr64 Al64 F320]'
_cell_volume [5936.1044]
_cell_formula_units_Z [64]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 16 0.0810 0.3631 0.7542 1
Sr Sr1 16 0.0820 0.3651 0.2461 1
Sr Sr2 16 0.0906 0.6594 0.5004 1
Sr Sr3 16 0.0932 0.1616 0.2512 1
Al Al4 16 0.0737 0.2565 0.0011 1
Al Al5 16 0.0769 0.7583 0.7504 1
Al Al6 16 0.2485 0.2514 0.9999 1
Al Al7 8 0.0000 0.0000 0.1457 1
Al Al8 8 0.0000 0.0000 0.3560 1
F F9 16 0.0112 0.2545 0.7476 1
F F10 16 0.0141 0.2579 0.2511 1
F F11 16 0.0228 0.0542 0.2507 1
F F12 16 0.0247 0.0664 0.0703 1
F F13 16 0.0247 0.0673 0.4306 1
F F14 16 0.0334 0.0817 0.6424 1
F F15 16 0.0339 0.0815 0.8561 1
F F16 16 0.0666 0.3226 0.0865 1
F F17 16 0.0686 0.3225 0.9142 1
F F18 16 0.0736 0.3254 0.4137 1
F F19 16 0.0753 0.8248 0.6631 1
F F20 16 0.0893 0.1921 0.0871 1
F F21 16 0.0901 0.1936 0.4130 1
F F22 16 0.0929 0.1934 0.9157 1
F F23 16 0.0939 0.1937 0.5840 1
F F24 16 0.1611 0.2700 0.7490 1
F F25 16 0.1638 0.2723 0.2519 1
F F26 16 0.1638 0.2788 0.0035 1
F F27 16 0.1672 0.7767 0.7533 1
F F28 16 0.2468 0.2511 0.8753 1
] | 7.138 | 0.0 | 0.7633 | 0.0 |
MP | Nd2S3 | data_[Nd8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5131]
_cell_length_b [4.0580]
_cell_length_c [15.6833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd2S3]
_chemical_formula_sum '[Nd8 S12]'
_cell_volume [478.1515]
_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 0.1449 0.2500 0.2044 1
Nd Nd1 4 0.2353 0.7500 0.4560 1
S S2 4 0.0096 0.2500 0.3909 1
S S3 4 0.1260 0.7500 0.0674 1
S S4 4 0.1456 0.2500 0.7811 1
] | 0.76 | 0.0 | 0.2675 | 0.0 |
MP | Rb3ClO | data_[Rb12Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0699]
_cell_length_b [4.3560]
_cell_length_c [15.9418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb3ClO]
_chemical_formula_sum '[Rb12 Cl4 O4]'
_cell_volume [629.8319]
_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 0.0222 0.2500 0.4054 1
Rb Rb1 4 0.1732 0.2500 0.0001 1
Rb Rb2 4 0.2100 0.7500 0.2087 1
Cl Cl3 4 0.0792 0.7500 0.8260 1
O O4 4 0.1688 0.2500 0.5610 1
] | 1.223 | 0.0 | 0.3527 | 0.0 |
MP | LuSeO3F | data_[Lu2Se2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2928]
_cell_length_b [6.5055]
_cell_length_c [6.9001]
_cell_angle_alpha [91.8347]
_cell_angle_beta [93.7908]
_cell_angle_gamma [96.6351]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LuSeO3F]
_chemical_formula_sum '[Lu2 Se2 O6 F2]'
_cell_volume [190.8360]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.4604 0.3684 0.2446 1
Se Se1 2 0.3198 0.1415 0.7277 1
O O2 2 0.3993 0.3250 0.9206 1
O O3 2 0.4038 0.0221 0.2344 1
O O4 2 0.4878 0.3209 0.5690 1
F F5 2 0.0404 0.6495 0.7450 1
] | 3.916 | 0.002 | 0.6125 | 0.0042 |
MP | NaCa2V3(CoO6)2 | data_[Na8Ca16V24Co16O96]
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
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 [I4_1/acd]
_cell_length_a [12.5786]
_cell_length_b [12.5786]
_cell_length_c [12.5230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [NaCa2V3(CoO6)2]
_chemical_formula_sum '[Na8 Ca16 V24 Co16 O96]'
_cell_volume [1981.4070]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.0000 0.2500 1
Ca Ca1 16 0.1230 0.2500 0.3750 1
V V2 16 0.1256 0.2500 0.8750 1
V V3 8 0.0000 0.0000 0.0000 1
Co Co4 16 0.0000 0.2500 0.1250 1
O O5 32 0.0374 0.2014 0.7793 1
O O6 32 0.0541 0.0969 0.0855 1
O O7 32 0.1556 0.2154 0.5727 1
] | 2.127 | 0.0 | 0.4688 | 0.0 |
MP | MnPb2WO6 | data_[Mn4Pb8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Pb 2.3300 1.8000 1.1225
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.8483]
_cell_length_b [5.9071]
_cell_length_c [8.1756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [MnPb2WO6]
_chemical_formula_sum '[Mn4 Pb8 W4 O24]'
_cell_volume [572.2043]
_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 0.1177 0.2591 0.1204 1
Pb Pb1 4 0.1450 0.7965 0.8654 1
Pb Pb2 4 0.1483 0.7926 0.3769 1
W W3 4 0.1183 0.2511 0.6181 1
O O4 4 0.0031 0.0218 0.6225 1
O O5 4 0.0174 0.4916 0.6127 1
O O6 4 0.1388 0.2307 0.8566 1
O O7 4 0.1391 0.2107 0.3814 1
O O8 4 0.2305 0.9661 0.6241 1
O O9 4 0.2463 0.9453 0.1125 1
] | 1.571 | 0.008 | 0.4032 | 0.0128 |
MP | K3VSe4 | data_[K6V2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.4813]
_cell_length_b [7.4813]
_cell_length_c [11.4955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [K3VSe4]
_chemical_formula_sum '[K6 V2 Se8]'
_cell_volume [643.4020]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
K K1 2 0.0000 0.0000 0.5000 1
V V2 2 0.0000 0.0000 0.0000 1
Se Se3 8 0.1810 0.1810 0.8900 1
] | 1.009 | 0.0 | 0.3165 | 0.0 |
MP | Cs2AsH3SeO8 | data_[Cs4As2H6Se2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1628]
_cell_length_b [8.1973]
_cell_length_c [8.2282]
_cell_angle_alpha [87.6702]
_cell_angle_beta [89.4361]
_cell_angle_gamma [78.4575]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2AsH3SeO8]
_chemical_formula_sum '[Cs4 As2 H6 Se2 O16]'
_cell_volume [538.9915]
_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 0.1180 0.7680 0.8322 1
Cs Cs1 2 0.3921 0.7237 0.3334 1
As As2 2 0.3976 0.2503 0.1767 1
H H3 2 0.2364 0.3793 0.9578 1
H H4 2 0.2717 0.1254 0.3960 1
H H5 1 0.0000 0.5000 0.5000 1
H H6 1 0.5000 0.0000 0.0000 1
Se Se7 2 0.1129 0.2471 0.6745 1
O O8 2 0.0060 0.8356 0.1948 1
O O9 2 0.0153 0.6439 0.4754 1
O O10 2 0.2142 0.3799 0.7596 1
O O11 2 0.2446 0.4054 0.0765 1
O O12 2 0.2499 0.0974 0.5845 1
O O13 2 0.2777 0.1164 0.2717 1
O O14 2 0.4839 0.8596 0.9718 1
O O15 2 0.4964 0.6588 0.6943 1
] | 3.843 | 0.0 | 0.6079 | 0.0 |
MP | Si(Hg2S3)2 | data_[Si4Hg16S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.6688]
_cell_length_b [7.2782]
_cell_length_c [12.6797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Si(Hg2S3)2]
_chemical_formula_sum '[Si4 Hg16 S24]'
_cell_volume [1096.3326]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0953 0.2280 0.8968 1
Hg Hg1 4 0.0285 0.3076 0.3050 1
Hg Hg2 4 0.1583 0.0595 0.6515 1
Hg Hg3 4 0.3230 0.4028 0.1456 1
Hg Hg4 4 0.3434 0.1177 0.4577 1
S S5 4 0.0258 0.2646 0.7180 1
S S6 4 0.0263 0.0105 0.4446 1
S S7 4 0.0472 0.4677 0.9703 1
S S8 4 0.2151 0.2380 0.2662 1
S S9 4 0.2742 0.2403 0.9493 1
S S10 4 0.3385 0.2458 0.6457 1
] | 0.439 | 0.013 | 0.1881 | 0.0188 |
MP | Tl2Se3 | data_[Tl8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7012]
_cell_length_b [6.3890]
_cell_length_c [7.7106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2Se3]
_chemical_formula_sum '[Tl8 Se12]'
_cell_volume [589.9105]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.1092 0.3307 0.9647 1
Se Se1 8 0.1822 0.1622 0.5546 1
Se Se2 4 0.0000 0.1500 0.2500 1
] | 0.815 | 0.037 | 0.2791 | 0.0429 |
MP | K6Na2V2S7O30 | data_[K24Na8V8S28O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [9.7092]
_cell_length_b [9.7092]
_cell_length_c [30.0862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [K6Na2V2S7O30]
_chemical_formula_sum '[K24 Na8 V8 S28 O120]'
_cell_volume [2836.1633]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0087 0.3237 0.9042 1
K K1 8 0.0591 0.9362 0.6877 1
K K2 8 0.0826 0.6037 0.0186 1
Na Na3 8 0.1597 0.7272 0.1776 1
V V4 8 0.0707 0.8275 0.5646 1
S S5 8 0.0099 0.1471 0.5956 1
S S6 8 0.0592 0.2665 0.7766 1
S S7 8 0.1131 0.6474 0.8815 1
S S8 4 0.2130 0.2130 0.0000 1
O O9 8 0.0084 0.9835 0.5986 1
O O10 8 0.0211 0.6119 0.9185 1
O O11 8 0.0218 0.7824 0.3151 1
O O12 8 0.0281 0.6801 0.2408 1
O O13 8 0.0356 0.2841 0.1246 1
O O14 8 0.0393 0.6821 0.8406 1
O O15 8 0.0507 0.1922 0.6405 1
O O16 8 0.0902 0.8512 0.9738 1
O O17 8 0.1043 0.6412 0.5438 1
O O18 8 0.1069 0.1887 0.5610 1
O O19 8 0.1187 0.1780 0.0386 1
O O20 8 0.1331 0.8139 0.0855 1
O O21 8 0.1462 0.6893 0.7343 1
O O22 8 0.1560 0.1601 0.7612 1
O O23 8 0.2003 0.7766 0.8942 1
] | 1.758 | 0.002 | 0.4271 | 0.0042 |
MP | SrMg30NiO32 | data_[Sr1Mg30Ni1O32]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5949]
_cell_length_b [8.5949]
_cell_length_c [8.5966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrMg30NiO32]
_chemical_formula_sum '[Sr1 Mg30 Ni1 O32]'
_cell_volume [635.0475]
_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 0.2491 0.2497 1
Mg Mg2 8 0.2449 0.5000 0.2548 1
Mg Mg3 4 0.2443 0.2443 0.0000 1
Mg Mg4 4 0.2495 0.2495 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
Ni Ni9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2501 0.2501 0.2493 1
O O11 4 0.0000 0.2474 0.0000 1
O O12 4 0.0000 0.2489 0.5000 1
O O13 4 0.0000 0.5000 0.2534 1
O O14 4 0.2297 0.5000 0.0000 1
O O15 4 0.2464 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2517 1
O O17 2 0.5000 0.5000 0.2701 1
] | 4.078 | 0.038 | 0.6225 | 0.0438 |
MP | CaMg14FeO16 | data_[Ca1Mg14Fe1O16]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.3360]
_cell_length_b [8.5882]
_cell_length_c [8.6236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CaMg14FeO16]
_chemical_formula_sum '[Ca1 Mg14 Fe1 O16]'
_cell_volume [321.1312]
_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 0.2534 0.2544 1
Mg Mg2 2 0.5000 0.0000 0.2557 1
Mg Mg3 2 0.5000 0.2511 0.5000 1
Mg Mg4 2 0.5000 0.2559 0.0000 1
Mg Mg5 2 0.5000 0.5000 0.2499 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.0000 0.5000 0.5000 1
Fe Fe8 1 0.0000 0.5000 0.0000 1
O O9 4 0.5000 0.2500 0.2492 1
O O10 2 0.0000 0.0000 0.2633 1
O O11 2 0.0000 0.2514 0.5000 1
O O12 2 0.0000 0.2616 0.0000 1
O O13 2 0.0000 0.5000 0.2588 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 2.685 | 0.036 | 0.5221 | 0.042 |
MP | SrLa2Cl8 | data_[Sr4La8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [13.4486]
_cell_length_b [13.4486]
_cell_length_c [7.5260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [SrLa2Cl8]
_chemical_formula_sum '[Sr4 La8 Cl32]'
_cell_volume [1361.1995]
_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 2 0.0000 0.0000 0.0000 1
Sr Sr1 2 0.0000 0.5000 0.7500 1
La La2 8 0.1317 0.7894 0.4467 1
Cl Cl3 8 0.0311 0.2271 0.6967 1
Cl Cl4 8 0.0458 0.1412 0.2739 1
Cl Cl5 8 0.0893 0.3966 0.0446 1
Cl Cl6 8 0.1752 0.7455 0.0783 1
] | 3.841 | 0.089 | 0.6078 | 0.0849 |
MP | Li3W2N5 | data_[Li24W16N40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1]
_cell_length_a [11.5128]
_cell_length_b [11.5128]
_cell_length_c [8.4053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [80]
_chemical_formula_structural [Li3W2N5]
_chemical_formula_sum '[Li24 W16 N40]'
_cell_volume [1114.0736]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0686 0.8369 0.2029 1
Li Li1 8 0.0920 0.2514 0.9828 1
Li Li2 4 0.0000 0.0000 0.6148 1
Li Li3 4 0.0000 0.0000 0.9649 1
W W4 8 0.0795 0.3125 0.5420 1
W W5 8 0.1004 0.7879 0.7792 1
N N6 8 0.0322 0.1323 0.7812 1
N N7 8 0.0850 0.6801 0.6074 1
N N8 8 0.0879 0.1015 0.1326 1
N N9 8 0.1019 0.7235 0.9918 1
N N10 8 0.1319 0.1666 0.4668 1
] | 2.069 | 0.04 | 0.4627 | 0.0456 |
MP | Sr2FeCu(PbO3)2 | data_[Sr2Fe1Cu1Pb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.9783]
_cell_length_b [3.9231]
_cell_length_c [12.2731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sr2FeCu(PbO3)2]
_chemical_formula_sum '[Sr2 Fe1 Cu1 Pb2 O6]'
_cell_volume [191.4763]
_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 2 0.0171 0.0000 0.6428 1
Fe Fe1 1 0.5000 0.5000 0.5000 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
Pb Pb3 2 0.4979 0.5000 0.1432 1
O O4 2 0.1232 0.0000 0.8559 1
O O5 2 0.4824 0.5000 0.3212 1
O O6 1 0.0000 0.5000 0.5000 1
O O7 1 0.5000 0.0000 0.5000 1
] | 0.422 | 0.005 | 0.1831 | 0.0088 |
MP | LiH2BrO | data_[Li8H16Br8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.1283]
_cell_length_b [8.2011]
_cell_length_c [8.0465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiH2BrO]
_chemical_formula_sum '[Li8 H16 Br8 O8]'
_cell_volume [536.3869]
_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 0.0000 0.0000 1
Li Li1 4 0.0000 0.3172 0.2500 1
H H2 16 0.0948 0.3046 0.5587 1
Br Br3 8 0.2485 0.0288 0.2500 1
O O4 8 0.0000 0.2554 0.0003 1
] | 4.309 | 0.0 | 0.6361 | 0.0 |
MP | Mn2Cu10Sb4S13 | data_[Mn4Cu20Sb8S26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [10.3556]
_cell_length_b [10.3556]
_cell_length_c [10.6397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Mn2Cu10Sb4S13]
_chemical_formula_sum '[Mn4 Cu20 Sb8 S26]'
_cell_volume [1140.9935]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.2224 1
Cu Cu1 8 0.0000 0.2218 0.0000 1
Cu Cu2 8 0.0000 0.2524 0.5000 1
Cu Cu3 4 0.0000 0.5000 0.2500 1
Sb Sb4 8 0.2290 0.2290 0.2368 1
S S5 16 0.1133 0.6353 0.1157 1
S S6 8 0.1185 0.1185 0.6301 1
S S7 2 0.0000 0.0000 0.0000 1
] | 0.079 | 0.029 | 0.0537 | 0.0354 |
MP | Li3FePCO7 | data_[Li6Fe2P2C2O14]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.5319]
_cell_length_b [8.3323]
_cell_length_c [5.2873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li3FePCO7]
_chemical_formula_sum '[Li6 Fe2 P2 C2 O14]'
_cell_volume [287.7660]
_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 0.2323 0.2819 0.8998 1
Li Li1 2 0.0000 0.0772 0.4683 1
Fe Fe2 2 0.0000 0.6767 0.9781 1
P P3 2 0.0000 0.4100 0.5315 1
C C4 2 0.0000 0.9875 0.9899 1
O O5 4 0.1879 0.2981 0.4885 1
O O6 2 0.0000 0.1416 0.0032 1
O O7 2 0.0000 0.4514 0.8205 1
O O8 2 0.0000 0.5659 0.3748 1
O O9 2 0.0000 0.9042 0.2010 1
O O10 2 0.0000 0.9116 0.7743 1
] | 3.959 | 0.073 | 0.6152 | 0.0729 |
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