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 | Al3Si3Pb2O13 | data_[Al12Si12Pb8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.9043]
_cell_length_b [5.8922]
_cell_length_c [10.9501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Al3Si3Pb2O13]
_chemical_formula_sum '[Al12 Si12 Pb8 O52]'
_cell_volume [1026.1568]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.2421 0.5038 0.8151 1
Al Al1 4 0.1148 0.2500 0.1597 1
Si Si2 4 0.0761 0.7500 0.7079 1
Si Si3 4 0.0936 0.7500 0.4134 1
Si Si4 4 0.1632 0.7500 0.0689 1
Pb Pb5 4 0.0473 0.2500 0.8622 1
Pb Pb6 4 0.1306 0.2500 0.5533 1
O O7 8 0.1050 0.5200 0.0798 1
O O8 8 0.1316 0.5250 0.7455 1
O O9 8 0.1505 0.5255 0.3876 1
O O10 4 0.0052 0.7500 0.3388 1
O O11 4 0.0135 0.2500 0.2260 1
O O12 4 0.0635 0.7500 0.5582 1
O O13 4 0.2040 0.2500 0.9000 1
O O14 4 0.2143 0.7500 0.9366 1
O O15 4 0.2170 0.2500 0.2244 1
O O16 4 0.2317 0.7500 0.1846 1
] | 0.064 | 0.087 | 0.0457 | 0.0835 |
MP | ZnFeO2F5 | data_[Zn4Fe4O8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.6074]
_cell_length_b [11.2289]
_cell_length_c [5.7597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [ZnFeO2F5]
_chemical_formula_sum '[Zn4 Fe4 O8 F20]'
_cell_volume [492.0123]
_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
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.2500 0.2500 0.7500 1
O O2 8 0.0000 0.0346 0.4172 1
F F3 16 0.1816 0.1257 0.9700 1
F F4 4 0.0000 0.2500 0.6335 1
] | 1.712 | 0.071 | 0.4214 | 0.0714 |
MP | Nb3Sb3O13 | data_[Nb6Sb6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.1375]
_cell_length_b [7.5036]
_cell_length_c [7.5773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Nb3Sb3O13]
_chemical_formula_sum '[Nb6 Sb6 O26]'
_cell_volume [613.4367]
_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
[
Nb Nb0 4 0.2458 0.2508 0.0137 1
Nb Nb1 2 0.4980 0.0000 0.4853 1
Sb Sb2 4 0.2468 0.2352 0.5688 1
Sb Sb3 2 0.4965 0.0000 0.9866 1
O O4 4 0.1166 0.3090 0.0459 1
O O5 4 0.1355 0.3106 0.6650 1
O O6 4 0.3647 0.1872 0.8960 1
O O7 4 0.3761 0.1849 0.3028 1
O O8 2 0.0564 0.5000 0.2915 1
O O9 2 0.1690 0.0000 0.4753 1
O O10 2 0.1968 0.0000 0.9397 1
O O11 2 0.2980 0.5000 0.0362 1
O O12 2 0.4393 0.0000 0.6758 1
] | 2.612 | 0.02 | 0.5157 | 0.0264 |
MP | C11N4 | data_[C11N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [3.5417]
_cell_length_b [3.5417]
_cell_length_c [6.9932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [C11N4]
_chemical_formula_sum '[C11 N4]'
_cell_volume [87.7214]
_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
[
C C0 4 0.0000 0.5000 0.2570 1
C C1 4 0.2552 0.2552 0.1282 1
C C2 1 0.0000 0.0000 0.0000 1
C C3 1 0.0000 0.0000 0.5000 1
C C4 1 0.5000 0.5000 0.0000 1
N N5 4 0.2369 0.2369 0.6246 1
] | 2.435 | 0.311 | 0.4995 | 0.2141 |
MP | Li3Fe4P9O32 | data_[Li6Fe8P18O64]
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 [P-42_1c]
_cell_length_a [13.9454]
_cell_length_b [13.9454]
_cell_length_c [6.3658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Li3Fe4P9O32]
_chemical_formula_sum '[Li6 Fe8 P18 O64]'
_cell_volume [1237.9820]
_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 0.0000 0.5000 0.3557 1
Li Li1 2 0.0000 0.0000 0.0000 1
Fe Fe2 8 0.1205 0.8028 0.3762 1
P P3 8 0.0591 0.3041 0.6143 1
P P4 8 0.1066 0.7543 0.8655 1
P P5 2 0.0000 0.0000 0.5000 1
O O6 8 0.0038 0.2757 0.8303 1
O O7 8 0.0090 0.2545 0.4285 1
O O8 8 0.0552 0.4129 0.6001 1
O O9 8 0.0606 0.9367 0.3493 1
O O10 8 0.1073 0.8123 0.0675 1
O O11 8 0.1350 0.8199 0.6823 1
O O12 8 0.1596 0.2614 0.6402 1
O O13 8 0.1603 0.6630 0.3749 1
] | 0.585 | 0.085 | 0.2271 | 0.082 |
MP | MgH24C6N12(ClO6)2 | data_[Mg2H48C12N24Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5696]
_cell_length_b [7.4377]
_cell_length_c [16.4141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH24C6N12(ClO6)2]
_chemical_formula_sum '[Mg2 H48 C12 N24 Cl4 O24]'
_cell_volume [1141.5905]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0174 0.6955 0.7203 1
H H2 4 0.0738 0.1006 0.5744 1
H H3 4 0.1263 0.1734 0.2875 1
H H4 4 0.1388 0.1731 0.4526 1
H H5 4 0.2253 0.0935 0.6836 1
H H6 4 0.2266 0.6770 0.8632 1
H H7 4 0.2372 0.7046 0.4573 1
H H8 4 0.2569 0.6173 0.6823 1
H H9 4 0.3071 0.1207 0.4608 1
H H10 4 0.3296 0.6857 0.2442 1
H H11 4 0.4827 0.0218 0.1156 1
H H12 4 0.4988 0.2053 0.0534 1
C C13 4 0.0485 0.6678 0.3386 1
C C14 4 0.1510 0.6513 0.1185 1
C C15 4 0.2982 0.1627 0.0378 1
N N16 4 0.0227 0.2149 0.2513 1
N N17 4 0.1482 0.0278 0.6280 1
N N18 4 0.1811 0.7362 0.3895 1
N N19 4 0.2441 0.2025 0.4760 1
N N20 4 0.2536 0.7470 0.1875 1
N N21 4 0.4418 0.1374 0.0790 1
Cl Cl22 4 0.4544 0.1436 0.3434 1
O O23 4 0.0090 0.0616 0.1277 1
O O24 4 0.0552 0.7296 0.0465 1
O O25 4 0.2186 0.0631 0.0575 1
O O26 4 0.3259 0.0367 0.3330 1
O O27 4 0.4001 0.1757 0.7981 1
O O28 4 0.4543 0.6752 0.0555 1
] | 5.48 | 0.24 | 0.6962 | 0.1781 |
MP | Ti5Mn3O16 | data_[Ti10Mn6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1424]
_cell_length_b [5.8705]
_cell_length_c [9.0602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti5Mn3O16]
_chemical_formula_sum '[Ti10 Mn6 O32]'
_cell_volume [539.4158]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.4194 0.2474 0.2138 1
Ti Ti1 2 0.1667 0.5000 0.9926 1
Ti Ti2 2 0.3303 0.0000 0.4950 1
Ti Ti3 2 0.3368 0.5000 0.7144 1
Mn Mn4 4 0.0860 0.2540 0.7111 1
Mn Mn5 2 0.1712 0.0000 0.2114 1
O O6 4 0.0842 0.2538 0.1008 1
O O7 4 0.2367 0.2812 0.8365 1
O O8 4 0.2583 0.2140 0.3362 1
O O9 4 0.4146 0.2465 0.6005 1
O O10 2 0.0037 0.0000 0.3148 1
O O11 2 0.0045 0.0000 0.8144 1
O O12 2 0.0218 0.5000 0.8313 1
O O13 2 0.1625 0.5000 0.6021 1
O O14 2 0.1670 0.0000 0.6027 1
O O15 2 0.3288 0.5000 0.0997 1
O O16 2 0.3304 0.0000 0.1001 1
O O17 2 0.4782 0.0000 0.3391 1
] | 1.42 | 0.105 | 0.3824 | 0.0964 |
MP | CsRbMnF6 | data_[Cs4Rb4Mn4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.9267]
_cell_length_b [8.9267]
_cell_length_c [8.9267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CsRbMnF6]
_chemical_formula_sum '[Cs4 Rb4 Mn4 F24]'
_cell_volume [711.3261]
_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 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.2500 0.2500 0.7500 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2072 1
] | 3.381 | 0.006 | 0.5768 | 0.0101 |
MP | Fe17O18 | data_[Fe17O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8343]
_cell_length_b [8.1817]
_cell_length_c [8.2308]
_cell_angle_alpha [110.9337]
_cell_angle_beta [94.5232]
_cell_angle_gamma [114.2420]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe17O18]
_chemical_formula_sum '[Fe17 O18]'
_cell_volume [377.9557]
_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
[
Fe Fe0 2 0.0021 0.6760 0.6733 1
Fe Fe1 2 0.1572 0.7286 0.0530 1
Fe Fe2 2 0.1672 0.0535 0.3835 1
Fe Fe3 2 0.1675 0.3927 0.7173 1
Fe Fe4 2 0.3247 0.4374 0.1063 1
Fe Fe5 2 0.3256 0.1053 0.7820 1
Fe Fe6 2 0.3291 0.7741 0.4447 1
Fe Fe7 2 0.4827 0.1610 0.1639 1
Fe Fe8 1 0.5000 0.5000 0.5000 1
O O9 2 0.0748 0.5265 0.1945 1
O O10 2 0.0877 0.1939 0.8472 1
O O11 2 0.0970 0.8781 0.5439 1
O O12 2 0.2452 0.5889 0.5810 1
O O13 2 0.2730 0.9208 0.9022 1
O O14 2 0.2738 0.2758 0.2647 1
O O15 2 0.3997 0.2905 0.6412 1
O O16 2 0.4224 0.9617 0.3059 1
O O17 2 0.4228 0.6496 0.9933 1
] | 1.538 | 0.04 | 0.3988 | 0.0456 |
MP | Li2P7(H3N)9 | data_[Li4P14H54N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4605]
_cell_length_b [9.6981]
_cell_length_c [13.7415]
_cell_angle_alpha [99.3937]
_cell_angle_beta [91.7984]
_cell_angle_gamma [118.5417]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2P7(H3N)9]
_chemical_formula_sum '[Li4 P14 H54 N18]'
_cell_volume [1083.9670]
_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 0.0961 0.7199 0.3733 1
Li Li1 2 0.3358 0.1422 0.9248 1
P P2 2 0.1451 0.1660 0.2680 1
P P3 2 0.2784 0.3791 0.2082 1
P P4 2 0.3362 0.2051 0.3805 1
P P5 2 0.3755 0.4451 0.4571 1
P P6 2 0.4502 0.5772 0.3346 1
P P7 2 0.4532 0.7396 0.6983 1
P P8 2 0.4568 0.5606 0.7695 1
H H9 2 0.0096 0.4166 0.3096 1
H H10 2 0.0103 0.6393 0.8708 1
H H11 2 0.0294 0.0941 0.6374 1
H H12 2 0.0422 0.5508 0.9531 1
H H13 2 0.0473 0.4551 0.4288 1
H H14 2 0.0559 0.1236 0.8806 1
H H15 2 0.1021 0.1903 0.5464 1
H H16 2 0.1283 0.5747 0.6236 1
H H17 2 0.1328 0.7218 0.1837 1
H H18 2 0.1484 0.2613 0.9850 1
H H19 2 0.1567 0.5921 0.8636 1
H H20 2 0.1795 0.2819 0.6610 1
H H21 2 0.1936 0.9580 0.7518 1
H H22 2 0.2012 0.3061 0.8757 1
H H23 2 0.2258 0.8888 0.5520 1
H H24 2 0.2355 0.8903 0.0075 1
H H25 2 0.2454 0.0421 0.0906 1
H H26 2 0.2701 0.8955 0.2507 1
H H27 2 0.2950 0.7360 0.2424 1
H H28 2 0.3186 0.7854 0.5191 1
H H29 2 0.3481 0.6959 0.0304 1
H H30 2 0.3610 0.9487 0.4749 1
H H31 2 0.3625 0.1126 0.7341 1
H H32 2 0.3684 0.9608 0.7696 1
H H33 2 0.4042 0.5856 0.0832 1
H H34 2 0.4093 0.0341 0.0717 1
H H35 2 0.4287 0.6003 0.9656 1
N N36 2 0.0055 0.5211 0.6276 1
N N37 2 0.0720 0.2028 0.6170 1
N N38 2 0.1004 0.6362 0.9122 1
N N39 2 0.1649 0.2175 0.9160 1
N N40 2 0.2111 0.7743 0.2481 1
N N41 2 0.2695 0.8487 0.4933 1
N N42 2 0.3022 0.0117 0.0352 1
N N43 2 0.3141 0.0311 0.7792 1
N N44 2 0.4356 0.6631 0.0351 1
] | 2.09 | 0.0 | 0.4649 | 0.0 |
MP | Zn3P2H7O12 | data_[Zn12P8H28O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2297]
_cell_length_b [10.6696]
_cell_length_c [18.6512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Zn3P2H7O12]
_chemical_formula_sum '[Zn12 P8 H28 O48]'
_cell_volume [1040.7172]
_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
[
Zn Zn0 4 0.0376 0.8556 0.5003 1
Zn Zn1 4 0.0448 0.8549 0.9987 1
Zn Zn2 4 0.1703 0.7326 0.7491 1
P P3 4 0.0187 0.6037 0.5943 1
P P4 4 0.0284 0.6027 0.9060 1
H H5 4 0.0314 0.4735 0.2475 1
H H6 4 0.0473 0.4705 0.7499 1
H H7 4 0.0625 0.2327 0.3613 1
H H8 4 0.0665 0.2330 0.1382 1
H H9 4 0.2069 0.1025 0.1433 1
H H10 4 0.2083 0.1036 0.3568 1
H H11 4 0.2374 0.6380 0.2497 1
O O12 4 0.0172 0.1342 0.6731 1
O O13 4 0.0275 0.3825 0.2524 1
O O14 4 0.0363 0.1362 0.8274 1
O O15 4 0.0801 0.3799 0.7500 1
O O16 4 0.0916 0.9723 0.5784 1
O O17 4 0.0978 0.9725 0.9215 1
O O18 4 0.1017 0.1631 0.3286 1
O O19 4 0.1037 0.1636 0.1713 1
O O20 4 0.1185 0.1983 0.5424 1
O O21 4 0.1224 0.1978 0.9593 1
O O22 4 0.1840 0.3891 0.4229 1
O O23 4 0.1910 0.3876 0.0794 1
] | 0.112 | 0.088 | 0.0702 | 0.0842 |
MP | Mo(CO)6 | data_[Mo4C24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1719]
_cell_length_b [11.5578]
_cell_length_c [6.5668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mo(CO)6]
_chemical_formula_sum '[Mo4 C24 O24]'
_cell_volume [923.8255]
_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
[
Mo Mo0 4 0.1269 0.2500 0.0646 1
C C1 8 0.0258 0.1230 0.1879 1
C C2 8 0.2268 0.1219 0.9395 1
C C3 4 0.0328 0.2500 0.7998 1
C C4 4 0.2212 0.2500 0.3284 1
O O5 8 0.0313 0.5526 0.7444 1
O O6 8 0.2187 0.5502 0.3691 1
O O7 4 0.0186 0.7500 0.3488 1
O O8 4 0.2261 0.7500 0.9757 1
] | 3.161 | 0.416 | 0.5607 | 0.2616 |
MP | ZnSO4 | data_[Zn4S4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8589]
_cell_length_b [7.8589]
_cell_length_c [7.8589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZnSO4]
_chemical_formula_sum '[Zn4 S4 O16]'
_cell_volume [485.3764]
_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
[
Zn Zn0 4 0.2500 0.2500 0.7500 1
S S1 4 0.0000 0.0000 0.5000 1
O O2 16 0.1082 0.3918 0.8918 1
] | 4.263 | 0.038 | 0.6334 | 0.0438 |
MP | TiH10N3F5 | data_[Ti4H40N12F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.8712]
_cell_length_b [7.2602]
_cell_length_c [12.4135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [TiH10N3F5]
_chemical_formula_sum '[Ti4 H40 N12 F20]'
_cell_volume [957.8426]
_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
[
Ti Ti0 4 0.0200 0.1234 0.5252 1
H H1 4 0.0928 0.0219 0.9582 1
H H2 4 0.1707 0.0123 0.8907 1
H H3 4 0.1732 0.3679 0.1131 1
H H4 4 0.1998 0.0640 0.7713 1
H H5 4 0.2286 0.4110 0.6337 1
H H6 4 0.2733 0.4350 0.0570 1
H H7 4 0.2906 0.0969 0.3720 1
H H8 4 0.3015 0.1266 0.9073 1
H H9 4 0.3257 0.4082 0.2052 1
H H10 4 0.4578 0.2850 0.4906 1
N N11 4 0.0086 0.2046 0.6750 1
N N12 4 0.2396 0.0244 0.8599 1
N N13 4 0.2497 0.4500 0.1279 1
F F14 4 0.0017 0.3203 0.4283 1
F F15 4 0.0307 0.1435 0.0970 1
F F16 4 0.1953 0.1892 0.6294 1
F F17 4 0.3403 0.3965 0.9588 1
F F18 4 0.4001 0.2515 0.4013 1
] | 0.949 | 0.377 | 0.3055 | 0.2447 |
MP | VO2 | data_[V12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.6356]
_cell_length_b [8.3058]
_cell_length_c [9.1498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [VO2]
_chemical_formula_sum '[V12 O24]'
_cell_volume [427.6122]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2346 0.3187 0.2405 1
V V1 4 0.2481 0.6872 0.2610 1
V V2 2 0.0000 0.5040 0.0000 1
V V3 2 0.0000 0.9994 0.5000 1
O O4 4 0.0560 0.1690 0.3582 1
O O5 4 0.0615 0.3307 0.8593 1
O O6 4 0.0769 0.6745 0.8581 1
O O7 4 0.0775 0.8336 0.3635 1
O O8 4 0.1944 0.4963 0.3812 1
O O9 4 0.2036 0.0100 0.8903 1
] | 1.066 | 0.101 | 0.3266 | 0.0936 |
MP | Cs3B6H12Se4Br | data_[Cs6B12H24Se8Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [11.0150]
_cell_length_b [11.0150]
_cell_length_c [9.0403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Cs3B6H12Se4Br]
_chemical_formula_sum '[Cs6 B12 H24 Se8 Br2]'
_cell_volume [949.9045]
_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 6 0.1533 0.3067 0.7503 1
B B1 6 0.1353 0.5677 0.0833 1
B B2 6 0.2332 0.4664 0.3885 1
H H3 12 0.1124 0.4096 0.4295 1
H H4 6 0.0131 0.5065 0.1205 1
H H5 6 0.1552 0.5776 0.9510 1
Se Se6 6 0.2282 0.4564 0.1603 1
Se Se7 2 0.3333 0.6667 0.4779 1
Br Br8 2 0.0000 0.0000 0.4959 1
] | 4.495 | 0.0 | 0.6466 | 0.0 |
MP | Li6V3P8O29 | data_[Li12V6P16O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.8239]
_cell_length_b [9.8239]
_cell_length_c [13.9066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Li6V3P8O29]
_chemical_formula_sum '[Li12 V6 P16 O58]'
_cell_volume [1162.3106]
_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 3 0.0110 0.5721 0.4439 1
Li Li1 3 0.1017 0.7630 0.0566 1
Li Li2 3 0.1040 0.3413 0.5660 1
Li Li3 1 0.0000 0.0000 0.8792 1
Li Li4 1 0.3333 0.6667 0.9860 1
Li Li5 1 0.6667 0.3333 0.1114 1
V V6 3 0.3322 0.2341 0.2503 1
V V7 3 0.3380 0.1033 0.7534 1
P P8 3 0.0145 0.5793 0.6580 1
P P9 3 0.0195 0.4407 0.1571 1
P P10 3 0.1003 0.3483 0.3431 1
P P11 3 0.1088 0.7582 0.8437 1
P P12 1 0.0000 0.0000 0.1249 1
P P13 1 0.0000 0.0000 0.6270 1
P P14 1 0.6667 0.3333 0.3732 1
P P15 1 0.6667 0.3333 0.8728 1
O O16 3 0.0008 0.1503 0.6690 1
O O17 3 0.0088 0.8547 0.1643 1
O O18 3 0.0763 0.3272 0.8383 1
O O19 3 0.0829 0.7519 0.3409 1
O O20 3 0.0875 0.4216 0.4344 1
O O21 3 0.0932 0.6701 0.5685 1
O O22 3 0.1125 0.6778 0.9332 1
O O23 3 0.1176 0.4468 0.0736 1
O O24 3 0.1195 0.4599 0.2539 1
O O25 3 0.1234 0.6667 0.7507 1
O O26 3 0.2274 0.1867 0.8300 1
O O27 3 0.2393 0.0500 0.3215 1
O O28 3 0.4133 0.4090 0.1601 1
O O29 3 0.4166 0.0009 0.6581 1
O O30 3 0.4287 0.2854 0.6734 1
O O31 3 0.4388 0.1453 0.1694 1
O O32 3 0.5173 0.1855 0.8301 1
O O33 3 0.5194 0.3399 0.3322 1
O O34 1 0.0000 0.0000 0.0167 1
O O35 1 0.0000 0.0000 0.5195 1
O O36 1 0.6667 0.3333 0.4801 1
O O37 1 0.6667 0.3333 0.9801 1
] | 0.062 | 0.037 | 0.0446 | 0.0429 |
MP | BaAs2F12 | data_[Ba4As8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [10.2885]
_cell_length_b [10.2885]
_cell_length_c [10.2885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaAs2F12]
_chemical_formula_sum '[Ba4 As8 F48]'
_cell_volume [1089.0808]
_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 3 0.0000 0.0000 0.5000 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
As As2 8 0.2500 0.2500 0.2500 1
F F3 24 0.1295 0.1295 0.2990 1
F F4 24 0.1880 0.3634 0.3634 1
] | 3.988 | 0.0 | 0.617 | 0.0 |
MP | K2LiNbO4 | data_[K8Li4Nb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9293]
_cell_length_b [8.2750]
_cell_length_c [12.4672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2LiNbO4]
_chemical_formula_sum '[K8 Li4 Nb4 O16]'
_cell_volume [591.4968]
_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 0.1752 0.2432 0.8620 1
K K1 4 0.3709 0.0094 0.1588 1
Li Li2 4 0.3626 0.0253 0.5901 1
Nb Nb3 4 0.1507 0.7205 0.9325 1
O O4 4 0.1765 0.2008 0.6178 1
O O5 4 0.2343 0.5731 0.3997 1
O O6 4 0.2431 0.6974 0.0881 1
O O7 4 0.3069 0.5523 0.8786 1
] | 4.054 | 0.0 | 0.6211 | 0.0 |
MP | TmGaO3 | data_[Tm4Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5707]
_cell_length_b [7.5997]
_cell_length_c [5.2409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TmGaO3]
_chemical_formula_sum '[Tm4 Ga4 O12]'
_cell_volume [221.8766]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0714 0.7500 0.0218 1
Ga Ga1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1943 0.0615 0.8084 1
O O3 4 0.0456 0.2500 0.3792 1
] | 3.93 | 0.051 | 0.6134 | 0.0552 |
MP | In4GeS4 | data_[In32Ge8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.4319]
_cell_length_b [12.4319]
_cell_length_c [12.4319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [In4GeS4]
_chemical_formula_sum '[In32 Ge8 S32]'
_cell_volume [1921.3642]
_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
[
In In0 24 0.0342 0.0605 0.2737 1
In In1 8 0.2244 0.7244 0.7756 1
Ge Ge2 8 0.1011 0.6011 0.8989 1
S S3 24 0.0763 0.2466 0.8297 1
S S4 8 0.0758 0.0758 0.0758 1
] | 1.07 | 0.0 | 0.3273 | 0.0 |
MP | KHgH2Cl3O | data_[K4Hg4H8Cl12O4]
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
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7567]
_cell_length_b [4.2900]
_cell_length_c [18.2291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KHgH2Cl3O]
_chemical_formula_sum '[K4 Hg4 H8 Cl12 O4]'
_cell_volume [684.7909]
_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 0.0976 0.7500 0.1908 1
Hg Hg1 4 0.0462 0.2500 0.4052 1
H H2 4 0.0671 0.7500 0.9290 1
H H3 4 0.1019 0.2500 0.0443 1
Cl Cl4 4 0.1078 0.7500 0.7097 1
Cl Cl5 4 0.1597 0.2500 0.5340 1
Cl Cl6 4 0.2294 0.7500 0.3685 1
O O7 4 0.0384 0.2500 0.0883 1
] | 2.391 | 0.025 | 0.4953 | 0.0315 |
MP | Ca4Sn5S14 | data_[Ca32Sn40S112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [14.2041]
_cell_length_b [21.8873]
_cell_length_c [15.9704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ca4Sn5S14]
_chemical_formula_sum '[Ca32 Sn40 S112]'
_cell_volume [4965.0407]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0877 0.6317 0.2173 1
Ca Ca1 8 0.1091 0.0431 0.8762 1
Ca Ca2 8 0.1265 0.5055 0.7998 1
Ca Ca3 8 0.1391 0.1897 0.7045 1
Sn Sn4 8 0.1066 0.1459 0.1100 1
Sn Sn5 8 0.1171 0.7037 0.5938 1
Sn Sn6 8 0.1204 0.0193 0.5646 1
Sn Sn7 8 0.1701 0.1566 0.4288 1
Sn Sn8 8 0.1782 0.6464 0.9260 1
S S9 8 0.0094 0.7240 0.3171 1
S S10 8 0.0131 0.6066 0.8753 1
S S11 8 0.0141 0.6110 0.7441 1
S S12 8 0.0324 0.0676 0.4291 1
S S13 8 0.0345 0.0572 0.1772 1
S S14 8 0.0434 0.1502 0.9662 1
S S15 8 0.0498 0.2199 0.3058 1
S S16 8 0.1678 0.7460 0.4455 1
S S17 8 0.2005 0.5342 0.2447 1
S S18 8 0.2132 0.5668 0.3699 1
S S19 8 0.2414 0.1202 0.5709 1
S S20 8 0.2456 0.2026 0.1634 1
S S21 8 0.2496 0.6126 0.7986 1
S S22 8 0.2496 0.0728 0.0199 1
] | 0.826 | 0.194 | 0.2813 | 0.1526 |
MP | SrH2N2O5 | data_[Sr4H8N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.5431]
_cell_length_b [9.0720]
_cell_length_c [12.7523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SrH2N2O5]
_chemical_formula_sum '[Sr4 H8 N8 O20]'
_cell_volume [518.5502]
_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 0.0664 0.5003 0.9279 1
Sr Sr1 2 0.1207 0.2758 0.5763 1
H H2 2 0.0952 0.0722 0.7831 1
H H3 2 0.1418 0.3876 0.1691 1
H H4 2 0.1576 0.9722 0.6924 1
H H5 2 0.3893 0.5127 0.1813 1
N N6 2 0.0077 0.1890 0.3088 1
N N7 2 0.4262 0.8777 0.2685 1
N N8 2 0.4712 0.5139 0.5028 1
N N9 2 0.4728 0.2615 0.9846 1
O O10 2 0.0113 0.2163 0.2110 1
O O11 2 0.0254 0.3027 0.3680 1
O O12 2 0.1491 0.8482 0.2616 1
O O13 2 0.1932 0.4850 0.1404 1
O O14 2 0.2306 0.0647 0.7297 1
O O15 2 0.2476 0.7773 0.0099 1
O O16 2 0.2533 0.9927 0.4958 1
O O17 2 0.3801 0.6395 0.4658 1
O O18 2 0.3956 0.1338 0.0107 1
O O19 2 0.4908 0.9564 0.1939 1
] | 2.28 | 0.081 | 0.4845 | 0.079 |
MP | EuAl3(BO3)4 | data_[Eu6Al18B24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.3380]
_cell_length_b [9.4139]
_cell_length_c [16.4438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [EuAl3(BO3)4]
_chemical_formula_sum '[Eu6 Al18 B24 O72]'
_cell_volume [1135.7247]
_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
[
Eu Eu0 4 0.1699 0.6241 0.6684 1
Eu Eu1 2 0.0000 0.5534 0.0000 1
Al Al2 4 0.0356 0.3396 0.8144 1
Al Al3 4 0.1287 0.8386 0.8526 1
Al Al4 4 0.1666 0.1782 0.6657 1
Al Al5 4 0.2030 0.8455 0.4811 1
Al Al6 2 0.0000 0.9990 0.0000 1
B B7 4 0.0349 0.9018 0.3142 1
B B8 4 0.1315 0.4021 0.3527 1
B B9 4 0.1675 0.6188 0.1703 1
B B10 4 0.1684 0.0602 0.1622 1
B B11 4 0.2011 0.2745 0.9813 1
B B12 2 0.0000 0.1235 0.5000 1
B B13 2 0.0000 0.5651 0.5000 1
O O14 4 0.0096 0.3254 0.3031 1
O O15 4 0.0206 0.0453 0.3258 1
O O16 4 0.0346 0.6877 0.1249 1
O O17 4 0.0380 0.9860 0.1170 1
O O18 4 0.0660 0.8282 0.7426 1
O O19 4 0.0971 0.3468 0.9250 1
O O20 4 0.1243 0.1974 0.5493 1
O O21 4 0.1389 0.4963 0.5410 1
O O22 4 0.1437 0.5462 0.3414 1
O O23 4 0.1589 0.8265 0.3633 1
O O24 4 0.1663 0.2085 0.1674 1
O O25 4 0.1695 0.4704 0.1665 1
O O26 4 0.1753 0.8516 0.9701 1
O O27 4 0.1891 0.1308 0.9938 1
O O28 4 0.1977 0.4910 0.7934 1
O O29 4 0.2034 0.1930 0.7839 1
O O30 4 0.2334 0.3274 0.4089 1
O O31 2 0.0000 0.7137 0.5000 1
O O32 2 0.0000 0.9752 0.5000 1
] | 3.824 | 0.006 | 0.6067 | 0.0101 |
MP | ThIN | data_[Th2I2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1202]
_cell_length_b [4.1202]
_cell_length_c [9.9713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ThIN]
_chemical_formula_sum '[Th2 I2 N2]'
_cell_volume [169.2691]
_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
[
Th Th0 2 0.0000 0.5000 0.8857 1
I I1 2 0.0000 0.5000 0.3157 1
N N2 2 0.0000 0.0000 0.0000 1
] | 2.686 | 0.0 | 0.5222 | 0.0 |
MP | Li2CrSiO4 | data_[Li8Cr4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.7443]
_cell_length_b [5.0801]
_cell_length_c [6.6402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2CrSiO4]
_chemical_formula_sum '[Li8 Cr4 Si4 O16]'
_cell_volume [362.4335]
_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 0.0772 0.2930 0.8696 1
Li Li1 4 0.1632 0.6980 0.1195 1
Cr Cr2 4 0.1602 0.7038 0.6166 1
Si Si3 4 0.0835 0.1952 0.3663 1
O O4 4 0.0629 0.7051 0.8752 1
O O5 4 0.0899 0.8699 0.3539 1
O O6 4 0.1516 0.3149 0.1635 1
O O7 4 0.1530 0.2915 0.5777 1
] | 1.604 | 0.096 | 0.4076 | 0.09 |
MP | Na2SrV4O12 | data_[Na4Sr2V8O24]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [10.7608]
_cell_length_b [10.7608]
_cell_length_c [5.0928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [Na2SrV4O12]
_chemical_formula_sum '[Na4 Sr2 V8 O24]'
_cell_volume [589.7256]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2500 0.2500 0.5000 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
V V2 8 0.0000 0.2826 0.0000 1
O O3 16 0.0666 0.1966 0.7630 1
O O4 8 0.1184 0.3816 0.1505 1
] | 2.873 | 0.0 | 0.538 | 0.0 |
MP | NdScO3 | data_[Nd4Sc4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8403]
_cell_length_b [8.0841]
_cell_length_c [5.6095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdScO3]
_chemical_formula_sum '[Nd4 Sc4 O12]'
_cell_volume [264.8444]
_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 0.0564 0.7500 0.9845 1
Sc Sc1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1988 0.0584 0.1978 1
O O3 4 0.0424 0.2500 0.6107 1
] | 4.303 | 0.0 | 0.6358 | 0.0 |
MP | Li3V5O12 | data_[Li3V5O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0386]
_cell_length_b [5.3610]
_cell_length_c [7.4045]
_cell_angle_alpha [95.5384]
_cell_angle_beta [90.4696]
_cell_angle_gamma [90.5692]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3V5O12]
_chemical_formula_sum '[Li3 V5 O12]'
_cell_volume [199.0568]
_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 0.0041 0.5721 0.2150 1
Li Li1 1 0.4971 0.0705 0.7120 1
Li Li2 1 0.5037 0.0707 0.2120 1
V V3 1 0.0003 0.5926 0.7130 1
V V4 1 0.0050 0.0108 0.9964 1
V V5 1 0.4904 0.4884 0.4990 1
V V6 1 0.5100 0.5044 0.0106 1
V V7 1 0.9960 0.9981 0.4820 1
O O8 1 0.1247 0.9641 0.2638 1
O O9 1 0.1727 0.6483 0.9521 1
O O10 1 0.1807 0.2773 0.5876 1
O O11 1 0.2886 0.7785 0.5902 1
O O12 1 0.3091 0.1541 0.9591 1
O O13 1 0.3850 0.4616 0.2684 1
O O14 1 0.6357 0.4602 0.7563 1
O O15 1 0.6921 0.7735 0.0809 1
O O16 1 0.6941 0.1466 0.4529 1
O O17 1 0.8116 0.2681 0.0774 1
O O18 1 0.8288 0.6621 0.4679 1
O O19 1 0.8704 0.9573 0.7738 1
] | 0.819 | 0.094 | 0.2799 | 0.0886 |
MP | Be3Fe4Si3TeO12 | data_[Be6Fe8Si6Te2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.4451]
_cell_length_b [8.4451]
_cell_length_c [8.4451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Be3Fe4Si3TeO12]
_chemical_formula_sum '[Be6 Fe8 Si6 Te2 O24]'
_cell_volume [602.3068]
_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
[
Be Be0 6 0.0000 0.5000 0.2500 1
Fe Fe1 8 0.1855 0.1855 0.1855 1
Si Si2 6 0.0000 0.2500 0.5000 1
Te Te3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0774 0.3587 0.6441 1
] | 3.247 | 0.188 | 0.5671 | 0.1491 |
MP | DyTl(WO4)2 | data_[Dy4Tl4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tl 1.6200 1.9000 1.3325
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9363]
_cell_length_b [10.6759]
_cell_length_c [7.4669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.1967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [DyTl(WO4)2]
_chemical_formula_sum '[Dy4 Tl4 W8 O32]'
_cell_volume [665.9074]
_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 0.0000 0.2239 0.2500 1
Tl Tl1 4 0.0000 0.2049 0.7500 1
W W2 8 0.1952 0.4943 0.2179 1
O O3 8 0.0200 0.3902 0.4661 1
O O4 8 0.1310 0.0857 0.1905 1
O O5 8 0.1875 0.4328 0.9419 1
O O6 8 0.2188 0.1563 0.6229 1
] | 2.917 | 0.0 | 0.5416 | 0.0 |
MP | AgClO4 | data_[Ag4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.3439]
_cell_length_b [7.3439]
_cell_length_c [7.3439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [AgClO4]
_chemical_formula_sum '[Ag4 Cl4 O16]'
_cell_volume [396.0714]
_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
[
Ag Ag0 4 0.0000 0.0000 0.5000 1
Cl Cl1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1153 0.1153 0.8847 1
] | 2.374 | 0.117 | 0.4937 | 0.1046 |
MP | BaPb2(SO4)3 | data_[Ba4Pb8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7113]
_cell_length_b [9.0373]
_cell_length_c [13.1724]
_cell_angle_alpha [94.9072]
_cell_angle_beta [90.1882]
_cell_angle_gamma [90.2702]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaPb2(SO4)3]
_chemical_formula_sum '[Ba4 Pb8 S12 O48]'
_cell_volume [1033.1960]
_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 1 0.1817 0.8105 0.0302 1
Ba Ba1 1 0.6820 0.6887 0.9693 1
Ba Ba2 1 0.6830 0.3563 0.3040 1
Ba Ba3 1 0.6832 0.0234 0.6359 1
Pb Pb4 1 0.1885 0.1369 0.6935 1
Pb Pb5 1 0.1890 0.4700 0.3604 1
Pb Pb6 1 0.3041 0.9694 0.3616 1
Pb Pb7 1 0.3042 0.6360 0.6935 1
Pb Pb8 1 0.3050 0.3055 0.0252 1
Pb Pb9 1 0.8060 0.8619 0.3070 1
Pb Pb10 1 0.8069 0.1967 0.9719 1
Pb Pb11 1 0.8097 0.5286 0.6394 1
S S12 1 0.0643 0.1292 0.1896 1
S S13 1 0.0651 0.7935 0.5217 1
S S14 1 0.0656 0.4574 0.8538 1
S S15 1 0.4319 0.2950 0.5225 1
S S16 1 0.4345 0.6263 0.1899 1
S S17 1 0.4347 0.9619 0.8543 1
S S18 1 0.5629 0.7061 0.4782 1
S S19 1 0.5631 0.3724 0.8110 1
S S20 1 0.5655 0.0407 0.1454 1
S S21 1 0.9401 0.8745 0.8109 1
S S22 1 0.9401 0.5397 0.1461 1
S S23 1 0.9429 0.2070 0.4785 1
O O24 1 0.0798 0.4500 0.7390 1
O O25 1 0.0803 0.3018 0.8868 1
O O26 1 0.0817 0.1210 0.0750 1
O O27 1 0.0821 0.9737 0.2223 1
O O28 1 0.0823 0.6385 0.5550 1
O O29 1 0.0831 0.7860 0.4072 1
O O30 1 0.0925 0.8125 0.7844 1
O O31 1 0.0925 0.4834 0.1136 1
O O32 1 0.0938 0.1459 0.4479 1
O O33 1 0.1913 0.2235 0.2365 1
O O34 1 0.1918 0.8882 0.5691 1
O O35 1 0.1951 0.5484 0.8994 1
O O36 1 0.3101 0.3919 0.5709 1
O O37 1 0.3112 0.7247 0.2354 1
O O38 1 0.3113 0.0556 0.9047 1
O O39 1 0.4105 0.6461 0.4478 1
O O40 1 0.4108 0.3119 0.7810 1
O O41 1 0.4114 0.2871 0.4086 1
O O42 1 0.4114 0.1404 0.5550 1
O O43 1 0.4122 0.4731 0.2246 1
O O44 1 0.4123 0.9572 0.7406 1
O O45 1 0.4132 0.9806 0.1154 1
O O46 1 0.4184 0.6144 0.0762 1
O O47 1 0.4184 0.8065 0.8844 1
O O48 1 0.5782 0.7144 0.5930 1
O O49 1 0.5785 0.3806 0.9260 1
O O50 1 0.5786 0.5282 0.7784 1
O O51 1 0.5786 0.8620 0.4453 1
O O52 1 0.5807 0.1963 0.1124 1
O O53 1 0.5811 0.0487 0.2602 1
O O54 1 0.5891 0.3485 0.5493 1
O O55 1 0.5905 0.6811 0.2187 1
O O56 1 0.5906 0.0186 0.8812 1
O O57 1 0.6919 0.6160 0.4332 1
O O58 1 0.6922 0.2824 0.7661 1
O O59 1 0.6933 0.9497 0.0999 1
O O60 1 0.8124 0.4446 0.0995 1
O O61 1 0.8125 0.7804 0.7630 1
O O62 1 0.8131 0.1142 0.4321 1
O O63 1 0.9115 0.1850 0.2178 1
O O64 1 0.9119 0.8501 0.5496 1
O O65 1 0.9142 0.5173 0.8839 1
O O66 1 0.9194 0.8856 0.9244 1
O O67 1 0.9196 0.6947 0.1156 1
O O68 1 0.9275 0.0284 0.7769 1
O O69 1 0.9278 0.5458 0.2601 1
O O70 1 0.9278 0.2153 0.5925 1
O O71 1 0.9278 0.3619 0.4463 1
] | 4.123 | 0.003 | 0.6252 | 0.0058 |
MP | Sn(PO3)2 | data_[Sn4P8O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2979]
_cell_length_b [15.0451]
_cell_length_c [8.1022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn(PO3)2]
_chemical_formula_sum '[Sn4 P8 O24]'
_cell_volume [608.0062]
_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
[
Sn Sn0 4 0.3878 0.5625 0.7314 1
P P1 4 0.0174 0.6637 0.9385 1
P P2 4 0.0340 0.1564 0.2013 1
O O3 4 0.0722 0.6852 0.1401 1
O O4 4 0.1531 0.2490 0.6612 1
O O5 4 0.1587 0.0830 0.6247 1
O O6 4 0.2103 0.6327 0.4523 1
O O7 4 0.2639 0.0927 0.2652 1
O O8 4 0.2872 0.6609 0.9113 1
] | 3.785 | 0.056 | 0.6042 | 0.0594 |
MP | Ce2Nd2O7 | data_[Ce4Nd4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.9655]
_cell_length_b [3.8079]
_cell_length_c [11.2277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ce2Nd2O7]
_chemical_formula_sum '[Ce4 Nd4 O14]'
_cell_volume [340.5578]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Ce Ce1 2 0.2500 0.5000 0.7508 1
Nd Nd2 2 0.0000 0.0000 0.5000 1
Nd Nd3 2 0.2500 0.5000 0.2278 1
O O4 4 0.0156 0.5000 0.8812 1
O O5 4 0.0411 0.5000 0.3716 1
O O6 2 0.2500 0.0000 0.1157 1
O O7 2 0.2500 0.0000 0.6186 1
O O8 2 0.2500 0.0000 0.8661 1
] | 1.702 | 0.077 | 0.4201 | 0.076 |
MP | Li2CrSi4O11 | data_[Li8Cr4Si16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [10.6273]
_cell_length_b [10.6273]
_cell_length_c [7.6924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Li2CrSi4O11]
_chemical_formula_sum '[Li8 Cr4 Si16 O44]'
_cell_volume [868.7858]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1213 0.8448 0.5000 1
Cr Cr1 4 0.0000 0.0000 0.2447 1
Si Si2 16 0.0183 0.3038 0.1961 1
O O3 16 0.0656 0.1736 0.2805 1
O O4 16 0.0962 0.6365 0.3140 1
O O5 8 0.0374 0.7140 0.0000 1
O O6 2 0.0000 0.0000 0.0000 1
O O7 2 0.0000 0.0000 0.5000 1
] | 0.528 | 0.068 | 0.2125 | 0.069 |
MP | CaTi2FeO6 | data_[Ca4Ti8Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [7.5735]
_cell_length_b [7.5735]
_cell_length_c [7.6265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [CaTi2FeO6]
_chemical_formula_sum '[Ca4 Ti8 Fe4 O24]'
_cell_volume [437.4384]
_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 0.0281 1
Ti Ti1 8 0.2500 0.2500 0.2500 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
Fe Fe3 2 0.0000 0.0000 0.5000 1
O O4 8 0.0000 0.2068 0.1797 1
O O5 8 0.0000 0.3053 0.7868 1
O O6 8 0.1934 0.1934 0.5000 1
] | 1.381 | 0.019 | 0.3768 | 0.0254 |
MP | H(CO)2 | data_[H8C16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.0915]
_cell_length_b [11.4709]
_cell_length_c [6.0919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [H(CO)2]
_chemical_formula_sum '[H8 C16 O16]'
_cell_volume [425.6737]
_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
[
H H0 2 0.2408 0.2500 0.2309 1
H H1 2 0.7712 0.2500 0.7339 1
H H2 1 0.2269 0.0000 0.2625 1
H H3 1 0.2290 0.5000 0.2658 1
H H4 1 0.7336 0.0000 0.7408 1
H H5 1 0.7590 0.5000 0.7690 1
C C6 2 0.0997 0.2499 0.6881 1
C C7 2 0.1972 0.2500 0.9035 1
C C8 2 0.3179 0.2500 0.5866 1
C C9 2 0.4167 0.2501 0.8084 1
C C10 1 0.5805 0.0000 0.1879 1
C C11 1 0.5829 0.5000 0.1915 1
C C12 1 0.6817 0.5000 0.4132 1
C C13 1 0.6820 0.0000 0.4068 1
C C14 1 0.8017 0.0000 0.0893 1
C C15 1 0.8023 0.5000 0.0965 1
C C16 1 0.8980 0.0000 0.3082 1
C C17 1 0.8999 0.5000 0.3118 1
O O18 2 0.1170 0.2500 0.0987 1
O O19 2 0.3945 0.2500 0.3952 1
O O20 2 0.6078 0.2501 0.8859 1
O O21 2 0.9040 0.2500 0.6094 1
O O22 1 0.0931 0.0000 0.3874 1
O O23 1 0.0957 0.5000 0.3904 1
O O24 1 0.3895 0.0000 0.1112 1
O O25 1 0.3918 0.5000 0.1140 1
O O26 1 0.6048 0.0000 0.6020 1
O O27 1 0.6052 0.5000 0.6047 1
O O28 1 0.8785 0.0000 0.8971 1
O O29 1 0.8827 0.5000 0.9012 1
] | 2.832 | 0.253 | 0.5346 | 0.185 |
MP | Pr5C2Br9 | data_[Pr20C8Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3614]
_cell_length_b [19.4691]
_cell_length_c [12.2076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3291]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr5C2Br9]
_chemical_formula_sum '[Pr20 C8 Br36]'
_cell_volume [2033.6516]
_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 0.1634 0.7327 0.0923 1
Pr Pr1 4 0.1774 0.5838 0.4802 1
Pr Pr2 4 0.3829 0.6178 0.8603 1
Pr Pr3 4 0.3892 0.0259 0.7647 1
Pr Pr4 4 0.4057 0.2230 0.7730 1
C C5 4 0.3320 0.6745 0.6505 1
C C6 4 0.4374 0.6177 0.6831 1
Br Br7 4 0.1015 0.1775 0.0984 1
Br Br8 4 0.1057 0.5307 0.6690 1
Br Br9 4 0.1337 0.1279 0.6545 1
Br Br10 4 0.1413 0.5892 0.2196 1
Br Br11 4 0.1534 0.7267 0.8224 1
Br Br12 4 0.3318 0.0273 0.4996 1
Br Br13 4 0.3458 0.0494 0.0013 1
Br Br14 4 0.3761 0.2350 0.5060 1
Br Br15 4 0.4328 0.6399 0.1498 1
] | 1.557 | 0.011 | 0.4014 | 0.0164 |
MP | LiInI4 | data_[Li4In4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3899]
_cell_length_b [7.8805]
_cell_length_c [15.4534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiInI4]
_chemical_formula_sum '[Li4 In4 I16]'
_cell_volume [1020.5273]
_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 0.1478 0.5125 0.8757 1
In In1 4 0.3008 0.6746 0.0997 1
I I2 4 0.0587 0.6759 0.6903 1
I I3 4 0.1754 0.1478 0.5636 1
I I4 4 0.3126 0.6841 0.4371 1
I I5 4 0.4159 0.1804 0.3038 1
] | 2.367 | 0.0 | 0.493 | 0.0 |
MP | CsMn4Cl9 | data_[Cs4Mn16Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.8287]
_cell_length_b [11.8287]
_cell_length_c [10.5151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CsMn4Cl9]
_chemical_formula_sum '[Cs4 Mn16 Cl36]'
_cell_volume [1471.2579]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1
Mn Mn1 16 0.1040 0.2055 0.4938 1
Cl Cl2 16 0.0942 0.2132 0.7434 1
Cl Cl3 16 0.1075 0.1977 0.2599 1
Cl Cl4 4 0.0000 0.0000 0.5000 1
] | 1.88 | 0.0 | 0.4416 | 0.0 |
MP | Li3CuP2O7 | data_[Li6Cu2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
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 [5.1552]
_cell_length_b [7.8724]
_cell_length_c [9.0174]
_cell_angle_alpha [109.9185]
_cell_angle_beta [92.3011]
_cell_angle_gamma [108.7459]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3CuP2O7]
_chemical_formula_sum '[Li6 Cu2 P4 O14]'
_cell_volume [321.1823]
_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 0.0146 0.1866 0.8017 1
Li Li1 2 0.0607 0.8639 0.5461 1
Li Li2 2 0.3423 0.8667 0.0259 1
Cu Cu3 1 0.0000 0.5000 0.0000 1
Cu Cu4 1 0.0000 0.5000 0.5000 1
P P5 2 0.2534 0.2826 0.1799 1
P P6 2 0.4667 0.7128 0.3197 1
O O7 2 0.0636 0.2735 0.0356 1
O O8 2 0.0995 0.2627 0.3167 1
O O9 2 0.2251 0.1517 0.6299 1
O O10 2 0.2984 0.7209 0.4557 1
O O11 2 0.3245 0.7462 0.1838 1
O O12 2 0.4075 0.1429 0.1221 1
O O13 2 0.4921 0.5003 0.2437 1
] | 1.201 | 0.098 | 0.3492 | 0.0914 |
MP | Rb2TmAuCl6 | data_[Rb8Tm4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7091]
_cell_length_b [10.7091]
_cell_length_c [10.7091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2TmAuCl6]
_chemical_formula_sum '[Rb8 Tm4 Au4 Cl24]'
_cell_volume [1228.1774]
_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
Tm Tm1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2427 1
] | 2.106 | 0.1 | 0.4666 | 0.0929 |
MP | Cr3(P2O7)2 | data_[Cr6P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3590]
_cell_length_b [8.0183]
_cell_length_c [9.4177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr3(P2O7)2]
_chemical_formula_sum '[Cr6 P8 O28]'
_cell_volume [518.9219]
_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 0.1953 0.1324 0.0289 1
Cr Cr1 2 0.0000 0.0000 0.5000 1
P P2 4 0.1096 0.7080 0.3042 1
P P3 4 0.3982 0.0384 0.7927 1
O O4 4 0.0038 0.2057 0.3717 1
O O5 4 0.0290 0.5794 0.3896 1
O O6 4 0.1258 0.6213 0.8741 1
O O7 4 0.2635 0.0984 0.6310 1
O O8 4 0.3193 0.6473 0.3145 1
O O9 4 0.3716 0.1526 0.9120 1
O O10 4 0.3925 0.5075 0.6919 1
] | 0.033 | 0.038 | 0.0272 | 0.0438 |
MP | La4(GeS4)3 | data_[La24Ge18S72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [19.6076]
_cell_length_b [19.6076]
_cell_length_c [8.1716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [La4(GeS4)3]
_chemical_formula_sum '[La24 Ge18 S72]'
_cell_volume [2720.7354]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 18 0.1055 0.6696 0.4638 1
La La1 6 0.0000 0.0000 0.4999 1
Ge Ge2 18 0.0126 0.2003 0.8477 1
S S3 18 0.0033 0.2742 0.6508 1
S S4 18 0.0454 0.4882 0.6720 1
S S5 18 0.0605 0.9363 0.2486 1
S S6 18 0.2006 0.1142 0.5033 1
] | 1.935 | 0.006 | 0.4479 | 0.0101 |
MP | CsAlBP2HO9 | data_[Cs4Al4B4P8H4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3615]
_cell_length_b [8.8167]
_cell_length_c [9.5961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsAlBP2HO9]
_chemical_formula_sum '[Cs4 Al4 B4 P8 H4 O36]'
_cell_volume [766.5847]
_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 0.3046 0.6177 0.4435 1
Al Al1 4 0.3029 0.1535 0.5723 1
B B2 4 0.1563 0.5332 0.7987 1
P P3 4 0.0890 0.2277 0.7826 1
P P4 4 0.4285 0.0739 0.2994 1
H H5 4 0.1058 0.5550 0.9977 1
O O6 4 0.0709 0.1018 0.2321 1
O O7 4 0.0751 0.6724 0.7441 1
O O8 4 0.1630 0.2179 0.9431 1
O O9 4 0.1653 0.1335 0.6885 1
O O10 4 0.1889 0.5253 0.9601 1
O O11 4 0.2993 0.5489 0.7636 1
O O12 4 0.4050 0.1814 0.1696 1
O O13 4 0.4217 0.1557 0.4386 1
O O14 4 0.4262 0.0100 0.6906 1
] | 5.393 | 0.0 | 0.6921 | 0.0 |
MP | Li3TiMn2O6 | data_[Li6Ti2Mn4O12]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9153]
_cell_length_b [6.5736]
_cell_length_c [7.1724]
_cell_angle_alpha [74.1549]
_cell_angle_beta [77.9071]
_cell_angle_gamma [63.6296]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3TiMn2O6]
_chemical_formula_sum '[Li6 Ti2 Mn4 O12]'
_cell_volume [239.1174]
_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 0.1631 0.8219 0.1928 1
Li Li1 2 0.3268 0.1820 0.8108 1
Li Li2 1 0.0000 0.5000 0.5000 1
Li Li3 1 0.5000 0.5000 0.5000 1
Ti Ti4 2 0.2519 0.9974 0.4989 1
Mn Mn5 2 0.0836 0.6600 0.8295 1
Mn Mn6 2 0.4199 0.3378 0.1502 1
O O7 2 0.0326 0.5766 0.1637 1
O O8 2 0.1149 0.7701 0.4941 1
O O9 2 0.2037 0.9131 0.7903 1
O O10 2 0.2674 0.0832 0.2111 1
O O11 2 0.3873 0.2221 0.5086 1
O O12 2 0.4355 0.4254 0.8317 1
] | 0.559 | 0.064 | 0.2205 | 0.0659 |
MP | Rb2NaYF6 | data_[Rb8Na4Y4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0268]
_cell_length_b [9.0268]
_cell_length_c [9.0268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaYF6]
_chemical_formula_sum '[Rb8 Na4 Y4 F24]'
_cell_volume [735.5435]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Y Y2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2425 1
] | 6.448 | 0.0 | 0.7374 | 0.0 |
MP | SiO2 | data_[Si64O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.6713]
_cell_length_b [19.2639]
_cell_length_c [23.5608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si64 O128]'
_cell_volume [3935.6553]
_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
[
Si Si0 16 0.1836 0.3586 0.2271 1
Si Si1 16 0.1844 0.2669 0.3361 1
Si Si2 16 0.1853 0.1434 0.0659 1
Si Si3 8 0.1818 0.0000 0.2435 1
Si Si4 8 0.1843 0.5000 0.3819 1
O O5 16 0.2224 0.0691 0.2807 1
O O6 16 0.2277 0.3064 0.1752 1
O O7 16 0.2311 0.2954 0.3981 1
O O8 16 0.2330 0.3233 0.2877 1
O O9 16 0.2370 0.0681 0.0896 1
O O10 8 0.0000 0.1488 0.0713 1
O O11 8 0.0000 0.2529 0.3337 1
O O12 8 0.0000 0.3747 0.2265 1
O O13 8 0.2142 0.5000 0.3141 1
O O14 8 0.2386 0.1511 0.0000 1
O O15 4 0.0000 0.0000 0.2270 1
O O16 4 0.0000 0.5000 0.3936 1
] | 5.767 | 0.018 | 0.7091 | 0.0243 |
MP | Cr4OF6 | data_[Cr8O2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [7.2213]
_cell_length_b [7.2213]
_cell_length_c [5.3205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Cr4OF6]
_chemical_formula_sum '[Cr8 O2 F12]'
_cell_volume [277.4454]
_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 8 0.0000 0.2480 0.3131 1
O O1 2 0.0000 0.0000 0.5000 1
F F2 8 0.2161 0.2161 0.0000 1
F F3 4 0.0000 0.5000 0.1516 1
] | 1.297 | 1.766 | 0.3643 | 0.6174 |
MP | ZnS2 | data_[Zn4S8]
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 [Pa-3]
_cell_length_a [6.0004]
_cell_length_b [6.0004]
_cell_length_c [6.0004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [ZnS2]
_chemical_formula_sum '[Zn4 S8]'
_cell_volume [216.0428]
_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
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
S S1 8 0.1001 0.6001 0.8999 1
] | 1.416 | 0.146 | 0.3819 | 0.1236 |
MP | Li2ZnCl4 | data_[Li16Zn8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.4294]
_cell_length_b [10.4294]
_cell_length_c [10.4294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Li2ZnCl4]
_chemical_formula_sum '[Li16 Zn8 Cl32]'
_cell_volume [1134.4287]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.1250 0.1250 0.6250 1
Zn Zn1 8 0.0000 0.0000 0.0000 1
Cl Cl2 32 0.1218 0.1218 0.3782 1
] | 4.142 | 0.0 | 0.6263 | 0.0 |
MP | Li4Nb3Cr2Fe3O16 | data_[Li4Nb3Cr2Fe3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1182]
_cell_length_b [6.1209]
_cell_length_c [9.7733]
_cell_angle_alpha [89.5969]
_cell_angle_beta [88.3863]
_cell_angle_gamma [60.0527]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Nb3Cr2Fe3O16]
_chemical_formula_sum '[Li4 Nb3 Cr2 Fe3 O16]'
_cell_volume [316.9975]
_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 0.3245 0.3355 0.6171 1
Li Li1 1 0.6624 0.6682 0.0956 1
Li Li2 1 0.9656 0.0171 0.5140 1
Li Li3 1 0.9782 0.0079 0.9982 1
Nb Nb4 1 0.1741 0.6621 0.2872 1
Nb Nb5 1 0.1775 0.1637 0.2881 1
Nb Nb6 1 0.3434 0.8336 0.7888 1
Cr Cr7 1 0.3441 0.3335 0.0055 1
Cr Cr8 1 0.6857 0.6549 0.5247 1
Fe Fe9 1 0.6625 0.1669 0.2840 1
Fe Fe10 1 0.8255 0.8335 0.7869 1
Fe Fe11 1 0.8302 0.3388 0.7866 1
O O12 1 0.0131 0.0051 0.6932 1
O O13 1 0.0223 0.9889 0.1841 1
O O14 1 0.0391 0.4818 0.1661 1
O O15 1 0.1768 0.1611 0.9003 1
O O16 1 0.1865 0.6637 0.9021 1
O O17 1 0.3097 0.3458 0.4011 1
O O18 1 0.3318 0.8330 0.3938 1
O O19 1 0.4656 0.0442 0.1544 1
O O20 1 0.4685 0.4877 0.1574 1
O O21 1 0.5066 0.9570 0.6476 1
O O22 1 0.5183 0.5237 0.6559 1
O O23 1 0.6518 0.6599 0.9006 1
O O24 1 0.6692 0.1728 0.9012 1
O O25 1 0.8547 0.8220 0.4003 1
O O26 1 0.8565 0.3228 0.3997 1
O O27 1 0.9560 0.5152 0.6578 1
] | 0.17 | 0.1 | 0.096 | 0.0929 |
MP | RbSc(MoO4)2 | data_[Rb1Sc1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
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 [5.9060]
_cell_length_b [5.9060]
_cell_length_c [7.8040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [RbSc(MoO4)2]
_chemical_formula_sum '[Rb1 Sc1 Mo2 O8]'
_cell_volume [235.7382]
_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 0.0000 1
Sc Sc1 1 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.3333 0.6667 0.2660 1
O O3 6 0.1650 0.3300 0.3379 1
O O4 2 0.3333 0.6667 0.0420 1
] | 3.605 | 0.0 | 0.5924 | 0.0 |
MP | Al2GaN3 | data_[Al8Ga4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.5663]
_cell_length_b [3.1548]
_cell_length_c [7.4710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al2GaN3]
_chemical_formula_sum '[Al8 Ga4 N12]'
_cell_volume [263.5302]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0545 0.5000 0.1127 1
Al Al1 2 0.2225 0.0000 0.4448 1
Al Al2 2 0.3889 0.5000 0.7768 1
Al Al3 2 0.4438 0.5000 0.3891 1
Ga Ga4 2 0.1096 0.5000 0.7217 1
Ga Ga5 2 0.2777 0.0000 0.0579 1
N N6 2 0.0947 0.0000 0.5640 1
N N7 2 0.1477 0.0000 0.1851 1
N N8 2 0.2648 0.5000 0.9014 1
N N9 2 0.3179 0.5000 0.5153 1
N N10 2 0.4320 0.0000 0.2432 1
N N11 2 0.4813 0.0000 0.8527 1
] | 3.175 | 0.004 | 0.5617 | 0.0073 |
MP | Cs4Nb2Si8O23 | data_[Cs4Nb2Si8O23]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [P-1]
_cell_length_a [7.1094]
_cell_length_b [8.0047]
_cell_length_c [11.2286]
_cell_angle_alpha [77.0462]
_cell_angle_beta [89.8029]
_cell_angle_gamma [71.7616]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs4Nb2Si8O23]
_chemical_formula_sum '[Cs4 Nb2 Si8 O23]'
_cell_volume [589.9213]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1743 0.2817 0.3627 1
Cs Cs1 2 0.2083 0.2130 0.0131 1
Nb Nb2 2 0.2952 0.7421 0.8141 1
Si Si3 2 0.0047 0.8129 0.2956 1
Si Si4 2 0.3416 0.6695 0.1320 1
Si Si5 2 0.3525 0.7032 0.4983 1
Si Si6 2 0.4338 0.1407 0.7129 1
O O7 2 0.0488 0.9723 0.7580 1
O O8 2 0.1288 0.7011 0.1987 1
O O9 2 0.1362 0.7356 0.4283 1
O O10 2 0.1413 0.6002 0.8478 1
O O11 2 0.1935 0.2512 0.6783 1
O O12 2 0.3015 0.7791 0.9895 1
O O13 2 0.3194 0.7367 0.6328 1
O O14 2 0.4378 0.4523 0.1493 1
O O15 2 0.4555 0.8455 0.4171 1
O O16 2 0.4692 0.9343 0.7801 1
O O17 2 0.4822 0.7515 0.2026 1
O O18 1 0.5000 0.5000 0.5000 1
] | 3.7 | 0.0 | 0.5987 | 0.0 |
MP | Sr3Ca2P3O12F | data_[Sr6Ca4P6O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1627]
_cell_length_b [9.7265]
_cell_length_c [9.7304]
_cell_angle_alpha [119.9126]
_cell_angle_beta [90.0645]
_cell_angle_gamma [90.0182]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr3Ca2P3O12F]
_chemical_formula_sum '[Sr6 Ca4 P6 O24 F2]'
_cell_volume [587.5958]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.2426 0.0072 0.2429 1
Sr Sr1 1 0.4938 0.6675 0.3323 1
Sr Sr2 1 0.7424 0.2553 0.2436 1
Sr Sr3 1 0.7436 0.9873 0.7506 1
Sr Sr4 1 0.7438 0.7563 0.0104 1
Sr Sr5 1 0.9956 0.3335 0.6681 1
Ca Ca6 1 0.2427 0.2502 0.0016 1
Ca Ca7 1 0.2432 0.7533 0.7457 1
Ca Ca8 1 0.4927 0.3323 0.6666 1
Ca Ca9 1 0.9935 0.6678 0.3329 1
P P10 1 0.2442 0.4014 0.3704 1
P P11 1 0.2446 0.9671 0.5991 1
P P12 1 0.2455 0.6263 0.0287 1
P P13 1 0.7444 0.0326 0.4037 1
P P14 1 0.7458 0.6017 0.6306 1
P P15 1 0.7461 0.3689 0.9714 1
O O16 1 0.0717 0.7354 0.0795 1
O O17 1 0.0724 0.3392 0.2584 1
O O18 1 0.0725 0.9153 0.6593 1
O O19 1 0.2306 0.8813 0.4148 1
O O20 1 0.2328 0.5860 0.4678 1
O O21 1 0.2340 0.5264 0.1135 1
O O22 1 0.2544 0.3298 0.4811 1
O O23 1 0.2546 0.1502 0.6741 1
O O24 1 0.2563 0.5198 0.8459 1
O O25 1 0.4178 0.3540 0.2601 1
O O26 1 0.4200 0.9021 0.6424 1
O O27 1 0.4209 0.7348 0.0939 1
O O28 1 0.5726 0.0747 0.3354 1
O O29 1 0.5741 0.2583 0.9334 1
O O30 1 0.5742 0.6744 0.7413 1
O O31 1 0.7285 0.4173 0.5437 1
O O32 1 0.7286 0.4567 0.8744 1
O O33 1 0.7288 0.1248 0.5879 1
O O34 1 0.7553 0.8508 0.3391 1
O O35 1 0.7556 0.6603 0.5086 1
O O36 1 0.7561 0.4906 0.1518 1
O O37 1 0.9213 0.0919 0.3567 1
O O38 1 0.9256 0.2651 0.9162 1
O O39 1 0.9258 0.6506 0.7349 1
F F40 1 0.2488 0.0004 0.9821 1
F F41 1 0.7559 0.0008 0.0050 1
] | 5.314 | 0.006 | 0.6884 | 0.0101 |
MP | LaB7IO15 | data_[La4B28I4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2195]
_cell_length_b [17.4898]
_cell_length_c [12.8781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.2819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaB7IO15]
_chemical_formula_sum '[La4 B28 I4 O60]'
_cell_volume [1433.0006]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.4337 0.2000 0.2457 1
B B1 4 0.0375 0.2271 0.4897 1
B B2 4 0.0707 0.6950 0.8674 1
B B3 4 0.0837 0.5557 0.2289 1
B B4 4 0.0923 0.0842 0.7838 1
B B5 4 0.1489 0.7001 0.2501 1
B B6 4 0.1914 0.2113 0.8893 1
B B7 4 0.4301 0.7492 0.4772 1
I I8 4 0.3473 0.5786 0.6653 1
O O9 4 0.0138 0.7367 0.7426 1
O O10 4 0.0450 0.6145 0.8429 1
O O11 4 0.0558 0.5466 0.1140 1
O O12 4 0.0746 0.2250 0.6097 1
O O13 4 0.0884 0.6286 0.2700 1
O O14 4 0.1151 0.0063 0.8059 1
O O15 4 0.1415 0.7035 0.1317 1
O O16 4 0.1853 0.1093 0.1532 1
O O17 4 0.2013 0.2408 0.0007 1
O O18 4 0.2102 0.1300 0.8953 1
O O19 4 0.2877 0.7154 0.9840 1
O O20 4 0.3683 0.2480 0.9020 1
O O21 4 0.3742 0.7176 0.3615 1
O O22 4 0.4864 0.5610 0.1614 1
O O23 4 0.4937 0.0321 0.2371 1
] | 0.375 | 0.566 | 0.169 | 0.3206 |
MP | TaNb(Cu3S4)2 | data_[Ta1Nb1Cu6S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [7.8343]
_cell_length_b [7.8343]
_cell_length_c [5.5404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [TaNb(Cu3S4)2]
_chemical_formula_sum '[Ta1 Nb1 Cu6 S8]'
_cell_volume [340.0459]
_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
[
Ta Ta0 1 0.5000 0.5000 0.0000 1
Nb Nb1 1 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.2496 0.2496 0.0000 1
Cu Cu3 1 0.0000 0.0000 0.5000 1
Cu Cu4 1 0.5000 0.5000 0.5000 1
S S5 4 0.0000 0.2422 0.7579 1
S S6 4 0.2588 0.5000 0.2412 1
] | 1.734 | 0.0 | 0.4241 | 0.0 |
MP | Rb2TiV3(PO6)3 | data_[Rb8Ti4V12P12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6cc]
_cell_length_a [13.7895]
_cell_length_b [13.7895]
_cell_length_c [9.6375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [184]
_chemical_formula_structural [Rb2TiV3(PO6)3]
_chemical_formula_sum '[Rb8 Ti4 V12 P12 O72]'
_cell_volume [1587.0618]
_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 6 0.0000 0.5000 0.0149 1
Rb Rb1 2 0.0000 0.0000 0.0742 1
Ti Ti2 4 0.3333 0.6667 0.0092 1
V V3 12 0.0309 0.2645 0.8067 1
P P4 12 0.1929 0.4759 0.2585 1
O O5 12 0.0285 0.2673 0.9749 1
O O6 12 0.0639 0.3947 0.2591 1
O O7 12 0.0870 0.2150 0.2620 1
O O8 12 0.1536 0.4149 0.7542 1
O O9 12 0.2186 0.5507 0.1285 1
O O10 12 0.2207 0.5484 0.3914 1
] | 2.229 | 0.0 | 0.4794 | 0.0 |
MP | Na4Ga3Si3BrO12 | data_[Na8Ga6Si6Br2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [9.1082]
_cell_length_b [9.1082]
_cell_length_c [9.1082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Na4Ga3Si3BrO12]
_chemical_formula_sum '[Na8 Ga6 Si6 Br2 O24]'
_cell_volume [755.6105]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1809 0.1809 0.1809 1
Ga Ga1 6 0.0000 0.5000 0.2500 1
Si Si2 6 0.0000 0.2500 0.5000 1
Br Br3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0687 0.3476 0.6355 1
] | 4.235 | 0.0 | 0.6318 | 0.0 |
MP | AlCrO3 | data_[Al6Cr6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [5.5159]
_cell_length_b [5.5159]
_cell_length_c [11.6313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [AlCrO3]
_chemical_formula_sum '[Al6 Cr6 O18]'
_cell_volume [306.4746]
_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
[
Al Al0 4 0.3333 0.6667 0.7492 1
Al Al1 2 0.0000 0.0000 0.2536 1
Cr Cr2 6 0.0000 0.3306 0.0009 1
O O3 6 0.0000 0.3145 0.1753 1
O O4 6 0.0000 0.3552 0.8282 1
O O5 4 0.3333 0.6667 0.5194 1
O O6 2 0.0000 0.0000 0.4706 1
] | 1.158 | 0.352 | 0.3422 | 0.2334 |
MP | MgFe4H42(S3O23)2 | data_[Mg1Fe4H42S6O46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
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 [7.4499]
_cell_length_b [7.5193]
_cell_length_c [18.6681]
_cell_angle_alpha [98.7377]
_cell_angle_beta [95.4499]
_cell_angle_gamma [102.8969]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgFe4H42(S3O23)2]
_chemical_formula_sum '[Mg1 Fe4 H42 S6 O46]'
_cell_volume [998.4863]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Fe Fe1 2 0.1832 0.3933 0.3310 1
Fe Fe2 2 0.4614 0.2157 0.6851 1
H H3 2 0.0219 0.2202 0.8970 1
H H4 2 0.0365 0.8730 0.8614 1
H H5 2 0.0719 0.3512 0.9727 1
H H6 2 0.0894 0.2967 0.1104 1
H H7 2 0.1488 0.2580 0.7509 1
H H8 2 0.1530 0.1090 0.5875 1
H H9 2 0.1603 0.4927 0.5772 1
H H10 2 0.1724 0.0447 0.2505 1
H H11 2 0.1874 0.1638 0.4257 1
H H12 2 0.2545 0.3722 0.4750 1
H H13 2 0.2687 0.4548 0.7385 1
H H14 2 0.2943 0.6355 0.5401 1
H H15 2 0.3091 0.0139 0.5545 1
H H16 2 0.3181 0.8826 0.9820 1
H H17 2 0.3352 0.3213 0.9266 1
H H18 2 0.3713 0.0703 0.0420 1
H H19 2 0.3828 0.1480 0.2800 1
H H20 2 0.3940 0.7485 0.8705 1
H H21 2 0.4447 0.6274 0.9273 1
H H22 2 0.4670 0.4943 0.6225 1
H H23 2 0.4950 0.3464 0.8763 1
S S24 2 0.1772 0.6296 0.1932 1
S S25 2 0.2105 0.8060 0.4203 1
S S26 2 0.2346 0.8382 0.7404 1
O O27 2 0.0437 0.1599 0.1010 1
O O28 2 0.0742 0.7773 0.2012 1
O O29 2 0.0796 0.9274 0.4241 1
O O30 2 0.0805 0.7543 0.6772 1
O O31 2 0.0904 0.2353 0.9467 1
O O32 2 0.1027 0.6070 0.3949 1
O O33 2 0.1135 0.4957 0.2432 1
O O34 2 0.1483 0.5293 0.1179 1
O O35 2 0.1700 0.9577 0.7968 1
O O36 2 0.2439 0.2964 0.4248 1
O O37 2 0.2500 0.3175 0.7254 1
O O38 2 0.2558 0.1660 0.2728 1
O O39 2 0.2663 0.9675 0.0157 1
O O40 2 0.2777 0.5133 0.5560 1
O O41 2 0.2894 0.1217 0.5884 1
O O42 2 0.3074 0.6910 0.7683 1
O O43 2 0.3200 0.8230 0.4926 1
O O44 2 0.3349 0.8650 0.3652 1
O O45 2 0.3835 0.7135 0.2155 1
O O46 2 0.3897 0.9526 0.7077 1
O O47 2 0.4345 0.7564 0.9230 1
O O48 2 0.4440 0.5347 0.3404 1
O O49 2 0.4525 0.4043 0.9199 1
] | 2.245 | 0.009 | 0.481 | 0.014 |
MP | TlBi(PS3)2 | data_[Tl2Bi2P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7743]
_cell_length_b [7.5863]
_cell_length_c [10.0226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TlBi(PS3)2]
_chemical_formula_sum '[Tl2 Bi2 P4 S12]'
_cell_volume [514.9066]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.1961 0.8505 0.0010 1
Bi Bi1 2 0.2891 0.5922 0.4823 1
P P2 2 0.1914 0.1371 0.3283 1
P P3 2 0.2998 0.3622 0.2012 1
S S4 2 0.0670 0.5491 0.7496 1
S S5 2 0.0911 0.5515 0.2313 1
S S6 2 0.1546 0.2519 0.5141 1
S S7 2 0.3294 0.2824 0.0149 1
S S8 2 0.4114 0.9502 0.3302 1
S S9 2 0.4510 0.9418 0.6920 1
] | 2.031 | 0.0 | 0.4586 | 0.0 |
MP | SiO2 | data_[Si16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [11.7722]
_cell_length_b [11.7722]
_cell_length_c [4.3752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si16 O32]'
_cell_volume [606.3457]
_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
[
Si Si0 8 0.0792 0.2630 0.7120 1
Si Si1 8 0.0842 0.7381 0.2663 1
O O2 8 0.0011 0.8122 0.4869 1
O O3 8 0.0051 0.6883 0.9850 1
O O4 8 0.1391 0.3585 0.4858 1
O O5 8 0.1748 0.1804 0.8642 1
] | 4.969 | 0.165 | 0.6716 | 0.1354 |
MP | Ag2B8O13 | data_[Ag8B32O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8982]
_cell_length_b [10.6640]
_cell_length_c [12.0390]
_cell_angle_alpha [80.2246]
_cell_angle_beta [89.9933]
_cell_angle_gamma [89.9911]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ag2B8O13]
_chemical_formula_sum '[Ag8 B32 O52]'
_cell_volume [999.2746]
_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
[
Ag Ag0 1 0.0712 0.8021 0.3899 1
Ag Ag1 1 0.1374 0.4640 0.0846 1
Ag Ag2 1 0.3625 0.9639 0.0852 1
Ag Ag3 1 0.3908 0.3116 0.3827 1
Ag Ag4 1 0.5715 0.6977 0.6102 1
Ag Ag5 1 0.6375 0.0362 0.9148 1
Ag Ag6 1 0.8623 0.5362 0.9148 1
Ag Ag7 1 0.9275 0.1977 0.6103 1
B B8 1 0.0102 0.5418 0.2967 1
B B9 1 0.0501 0.6954 0.6728 1
B B10 1 0.0815 0.8893 0.7607 1
B B11 1 0.0860 0.7377 0.1379 1
B B12 1 0.0948 0.0653 0.8753 1
B B13 1 0.1069 0.1022 0.3973 1
B B14 1 0.1590 0.2217 0.9956 1
B B15 1 0.1860 0.5480 0.5585 1
B B16 1 0.3142 0.0482 0.5584 1
B B17 1 0.3409 0.7218 0.9957 1
B B18 1 0.3931 0.6036 0.3972 1
B B19 1 0.4053 0.5652 0.8753 1
B B20 1 0.4141 0.2374 0.1378 1
B B21 1 0.4185 0.3893 0.7605 1
B B22 1 0.4503 0.1956 0.6726 1
B B23 1 0.4897 0.0418 0.2969 1
B B24 1 0.5106 0.9585 0.7033 1
B B25 1 0.5503 0.8050 0.3272 1
B B26 1 0.5815 0.6110 0.2392 1
B B27 1 0.5859 0.7624 0.8620 1
B B28 1 0.5948 0.4347 0.1247 1
B B29 1 0.6068 0.3967 0.6028 1
B B30 1 0.6592 0.2783 0.0042 1
B B31 1 0.6860 0.9521 0.4415 1
B B32 1 0.8136 0.4518 0.4415 1
B B33 1 0.8409 0.7783 0.0043 1
B B34 1 0.8930 0.8971 0.6028 1
B B35 1 0.9052 0.9347 0.1247 1
B B36 1 0.9141 0.2623 0.8620 1
B B37 1 0.9182 0.1108 0.2393 1
B B38 1 0.9490 0.3050 0.3271 1
B B39 1 0.9894 0.4584 0.7033 1
O O40 1 0.0199 0.0398 0.3226 1
O O41 1 0.0275 0.4238 0.2662 1
O O42 1 0.0363 0.8619 0.1712 1
O O43 1 0.0367 0.3003 0.9417 1
O O44 1 0.0842 0.2288 0.3977 1
O O45 1 0.0924 0.4447 0.6116 1
O O46 1 0.0978 0.6451 0.2436 1
O O47 1 0.1219 0.7668 0.7556 1
O O48 1 0.1402 0.9495 0.8464 1
O O49 1 0.1805 0.6636 0.5923 1
O O50 1 0.1882 0.1024 0.9635 1
O O51 1 0.2124 0.0243 0.4701 1
O O52 1 0.2442 0.2558 0.0841 1
O O53 1 0.2558 0.7557 0.0842 1
O O54 1 0.2874 0.5247 0.4698 1
O O55 1 0.3119 0.6024 0.9635 1
O O56 1 0.3195 0.1637 0.5923 1
O O57 1 0.3598 0.4496 0.8464 1
O O58 1 0.3780 0.2669 0.7555 1
O O59 1 0.4017 0.1450 0.2432 1
O O60 1 0.4077 0.9447 0.6116 1
O O61 1 0.4163 0.7295 0.3981 1
O O62 1 0.4632 0.8003 0.9417 1
O O63 1 0.4633 0.3619 0.1707 1
O O64 1 0.4731 0.9241 0.2661 1
O O65 1 0.4792 0.5405 0.3223 1
O O66 1 0.5199 0.4602 0.6773 1
O O67 1 0.5269 0.0761 0.7340 1
O O68 1 0.5364 0.6381 0.8289 1
O O69 1 0.5369 0.1996 0.0582 1
O O70 1 0.5844 0.2706 0.6028 1
O O71 1 0.5926 0.0554 0.3883 1
O O72 1 0.5978 0.8548 0.7564 1
O O73 1 0.6220 0.7333 0.2444 1
O O74 1 0.6403 0.5504 0.1537 1
O O75 1 0.6805 0.8363 0.4077 1
O O76 1 0.6883 0.3975 0.0366 1
O O77 1 0.7122 0.4752 0.5299 1
O O78 1 0.7443 0.2443 0.9158 1
O O79 1 0.7558 0.7442 0.9158 1
O O80 1 0.7877 0.9754 0.5300 1
O O81 1 0.8118 0.8976 0.0365 1
O O82 1 0.8205 0.3362 0.4079 1
O O83 1 0.8598 0.0506 0.1536 1
O O84 1 0.8781 0.2333 0.2444 1
O O85 1 0.9024 0.3549 0.7564 1
O O86 1 0.9071 0.5554 0.3881 1
O O87 1 0.9164 0.7709 0.6021 1
O O88 1 0.9632 0.6997 0.0584 1
O O89 1 0.9637 0.1381 0.8289 1
O O90 1 0.9731 0.5761 0.7339 1
O O91 1 0.9797 0.9601 0.6775 1
] | 2.858 | 0.012 | 0.5368 | 0.0176 |
MP | Li2Mn3GaO8 | data_[Li4Mn6Ga2O16]
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
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.9053]
_cell_length_b [6.0030]
_cell_length_c [10.1571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li2Mn3GaO8]
_chemical_formula_sum '[Li4 Mn6 Ga2 O16]'
_cell_volume [292.8101]
_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 0.3861 0.2521 0.3742 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.5000 0.0000 1
Mn Mn3 2 0.5000 0.2620 0.7500 1
Ga Ga4 2 0.0000 0.2511 0.7500 1
O O5 4 0.2033 0.2524 0.9914 1
O O6 4 0.2389 0.4788 0.7343 1
O O7 4 0.2526 0.0368 0.7403 1
O O8 4 0.2577 0.2798 0.5174 1
] | 0.573 | 0.001 | 0.224 | 0.0024 |
MP | Li2Cd(PO3)4 | data_[Li8Cd4P16O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6556]
_cell_length_b [9.5283]
_cell_length_c [10.3342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2Cd(PO3)4]
_chemical_formula_sum '[Li8 Cd4 P16 O48]'
_cell_volume [950.7593]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0027 0.6053 0.1766 1
Cd Cd1 4 0.0115 0.7500 0.8064 1
P P2 8 0.2071 0.0315 0.3881 1
P P3 4 0.1962 0.2500 0.6000 1
P P4 4 0.2301 0.7500 0.5153 1
O O5 8 0.1156 0.0598 0.2728 1
O O6 8 0.1379 0.5484 0.8770 1
O O7 8 0.1499 0.1183 0.5107 1
O O8 8 0.1686 0.6250 0.4283 1
O O9 4 0.1006 0.2500 0.7142 1
O O10 4 0.1135 0.2500 0.0081 1
O O11 4 0.1499 0.7500 0.1204 1
O O12 4 0.1619 0.7500 0.6439 1
] | 4.722 | 0.006 | 0.6588 | 0.0101 |
MP | K2LiPdF6 | data_[K4Li2Pd2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.8001]
_cell_length_b [5.8001]
_cell_length_c [8.4582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2LiPdF6]
_chemical_formula_sum '[K4 Li2 Pd2 F12]'
_cell_volume [284.5452]
_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
Li Li1 2 0.0000 0.0000 0.5000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
F F3 8 0.2436 0.2436 0.0000 1
F F4 4 0.0000 0.0000 0.2609 1
] | 0.379 | 0.02 | 0.1702 | 0.0264 |
MP | Sm(IO3)3 | data_[Sm4I12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3474]
_cell_length_b [8.7337]
_cell_length_c [13.7030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm(IO3)3]
_chemical_formula_sum '[Sm4 I12 O36]'
_cell_volume [866.7102]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1744 0.7438 0.1446 1
I I1 4 0.1657 0.2027 0.1080 1
I I2 4 0.2650 0.5238 0.8907 1
I I3 4 0.3276 0.0497 0.8546 1
O O4 4 0.0232 0.0265 0.3893 1
O O5 4 0.0352 0.6662 0.4873 1
O O6 4 0.1429 0.1914 0.8226 1
O O7 4 0.1653 0.0258 0.1800 1
O O8 4 0.2283 0.7077 0.8243 1
O O9 4 0.3214 0.5844 0.0193 1
O O10 4 0.3305 0.5284 0.2307 1
O O11 4 0.3546 0.1652 0.0401 1
O O12 4 0.4801 0.6802 0.6443 1
] | 3.619 | 0.0 | 0.5933 | 0.0 |
MP | Ca4Si6W3O19 | data_[Ca32Si48W24O152]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [7.4685]
_cell_length_b [45.8205]
_cell_length_c [11.1610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ca4Si6W3O19]
_chemical_formula_sum '[Ca32 Si48 W24 O152]'
_cell_volume [3819.4429]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 16 0.0005 0.3957 0.0613 1
Ca Ca1 16 0.0054 0.3960 0.5663 1
Si Si2 16 0.0126 0.4670 0.7508 1
Si Si3 16 0.0358 0.1706 0.0604 1
Si Si4 16 0.0438 0.3288 0.0659 1
W W5 16 0.0439 0.2342 0.2338 1
W W6 8 0.0000 0.0000 0.7044 1
O O7 16 0.0014 0.3488 0.9485 1
O O8 16 0.0015 0.3502 0.4455 1
O O9 16 0.0052 0.3484 0.1842 1
O O10 16 0.0052 0.4324 0.3139 1
O O11 16 0.0059 0.3476 0.6817 1
O O12 16 0.0190 0.4664 0.6073 1
O O13 16 0.0676 0.2023 0.5699 1
O O14 16 0.0774 0.2984 0.5499 1
O O15 16 0.0857 0.0293 0.5945 1
O O16 8 0.0000 0.0000 0.3144 1
] | 0.032 | 0.399 | 0.0266 | 0.2543 |
MP | Gd2S3 | data_[Gd32S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.4149]
_cell_length_b [8.4149]
_cell_length_c [25.2086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Gd2S3]
_chemical_formula_sum '[Gd32 S48]'
_cell_volume [1785.0212]
_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
[
Gd Gd0 16 0.1381 0.2413 0.7891 1
Gd Gd1 8 0.0000 0.0000 0.3342 1
Gd Gd2 8 0.1195 0.2500 0.1250 1
S S3 16 0.0683 0.1784 0.5661 1
S S4 16 0.0713 0.3169 0.3552 1
S S5 16 0.0791 0.1720 0.2330 1
] | 1.164 | 0.022 | 0.3432 | 0.0285 |
MP | Fe3Co5O16 | data_[Fe3Co5O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.2407]
_cell_length_b [2.8680]
_cell_length_c [19.1595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Fe3Co5O16]
_chemical_formula_sum '[Fe3 Co5 O16]'
_cell_volume [286.8411]
_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
[
Fe Fe0 2 0.1421 0.0000 0.8703 1
Fe Fe1 1 0.0000 0.5000 0.0000 1
Co Co2 2 0.2617 0.5000 0.7446 1
Co Co3 2 0.3757 0.0000 0.6224 1
Co Co4 1 0.5000 0.5000 0.5000 1
O O5 2 0.0028 0.5000 0.8109 1
O O6 2 0.1230 0.0000 0.6879 1
O O7 2 0.1439 0.0000 0.0567 1
O O8 2 0.2458 0.5000 0.5650 1
O O9 2 0.2784 0.5000 0.9277 1
O O10 2 0.3701 0.0000 0.4424 1
O O11 2 0.4032 0.0000 0.7984 1
O O12 2 0.4918 0.5000 0.3204 1
] | 0.127 | 0.11 | 0.0772 | 0.0999 |
MP | Ho4Si2S3O7 | data_[Ho32Si16S24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [11.6993]
_cell_length_b [11.6993]
_cell_length_c [13.6266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Ho4Si2S3O7]
_chemical_formula_sum '[Ho32 Si16 S24 O56]'
_cell_volume [1865.1347]
_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
[
Ho Ho0 16 0.0000 0.2356 0.9663 1
Ho Ho1 16 0.1723 0.1723 0.5000 1
Si Si2 16 0.0000 0.1251 0.7207 1
S S3 16 0.1459 0.2500 0.1250 1
S S4 4 0.0000 0.0000 0.0000 1
S S5 4 0.0000 0.0000 0.5000 1
O O6 32 0.1239 0.1413 0.6663 1
O O7 16 0.0000 0.2331 0.7990 1
O O8 8 0.0000 0.0000 0.2254 1
] | 2.705 | 0.024 | 0.5239 | 0.0305 |
MP | MnVO4 | data_[Mn4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6761]
_cell_length_b [8.3031]
_cell_length_c [6.4570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MnVO4]
_chemical_formula_sum '[Mn4 V4 O16]'
_cell_volume [304.3133]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
V V1 4 0.0000 0.3514 0.7500 1
O O2 8 0.0000 0.2276 0.5371 1
O O3 8 0.2417 0.0270 0.2500 1
] | 1.284 | 0.03 | 0.3623 | 0.0364 |
MP | Na2Ti2Si2O9 | data_[Na8Ti8Si8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [Pbcn]
_cell_length_a [8.7977]
_cell_length_b [5.2870]
_cell_length_c [14.7347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2Ti2Si2O9]
_chemical_formula_sum '[Na8 Ti8 Si8 O36]'
_cell_volume [685.3620]
_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 0.0633 0.3594 0.6543 1
Ti Ti1 8 0.1504 0.1302 0.3311 1
Si Si2 8 0.1580 0.1998 0.0265 1
O O3 8 0.0062 0.2406 0.4261 1
O O4 8 0.1652 0.2011 0.9161 1
O O5 8 0.1833 0.4405 0.2780 1
O O6 8 0.2350 0.0644 0.5669 1
O O7 4 0.0000 0.0081 0.2500 1
] | 2.948 | 0.0 | 0.5441 | 0.0 |
MP | Ba2MnNiClF7 | data_[Ba4Mn2Ni2Cl2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8447]
_cell_length_b [5.9177]
_cell_length_c [9.0693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2MnNiClF7]
_chemical_formula_sum '[Ba4 Mn2 Ni2 Cl2 F14]'
_cell_volume [404.5366]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3086 0.7500 0.0741 1
Ba Ba1 2 0.3340 0.7500 0.5885 1
Mn Mn2 2 0.1694 0.2500 0.2658 1
Ni Ni3 2 0.1852 0.2500 0.8294 1
Cl Cl4 2 0.1157 0.2500 0.5406 1
F F5 4 0.0084 0.0064 0.8335 1
F F6 4 0.3659 0.5018 0.3468 1
F F7 4 0.3681 0.0080 0.8388 1
F F8 2 0.2610 0.2500 0.0629 1
] | 2.522 | 0.07 | 0.5076 | 0.0706 |
MP | Li3MnAlO4 | data_[Li48Mn16Al16O64]
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
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [10.8893]
_cell_length_b [10.8893]
_cell_length_c [13.4302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Li3MnAlO4]
_chemical_formula_sum '[Li48 Mn16 Al16 O64]'
_cell_volume [1592.5013]
_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
[
Li Li0 16 0.0027 0.1445 0.5693 1
Li Li1 16 0.0030 0.3592 0.9493 1
Li Li2 16 0.0125 0.1639 0.0604 1
Mn Mn3 16 0.2370 0.2372 0.3113 1
Al Al4 16 0.0198 0.1802 0.8186 1
O O5 16 0.0630 0.3422 0.5448 1
O O6 16 0.0707 0.3295 0.3217 1
O O7 16 0.0783 0.3349 0.8137 1
O O8 16 0.0956 0.3400 0.0713 1
] | 0.911 | 0.069 | 0.2982 | 0.0698 |
MP | Fe3Ag7(P2O7)4 | data_[Fe12Ag28P32O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6848]
_cell_length_b [8.5645]
_cell_length_c [28.4783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3Ag7(P2O7)4]
_chemical_formula_sum '[Fe12 Ag28 P32 O112]'
_cell_volume [2358.4100]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0674 0.2212 0.9366 1
Fe Fe1 4 0.2484 0.6740 0.2514 1
Fe Fe2 4 0.4327 0.2214 0.5642 1
Ag Ag3 4 0.0005 0.1462 0.5614 1
Ag Ag4 4 0.2146 0.1879 0.6887 1
Ag Ag5 4 0.2289 0.5703 0.6425 1
Ag Ag6 4 0.2403 0.5961 0.8540 1
Ag Ag7 4 0.2515 0.1542 0.8283 1
Ag Ag8 4 0.4594 0.6424 0.1471 1
Ag Ag9 4 0.4933 0.6364 0.5544 1
P P10 4 0.0290 0.6177 0.1655 1
P P11 4 0.0493 0.5048 0.7454 1
P P12 4 0.1681 0.0390 0.0329 1
P P13 4 0.2397 0.5881 0.0554 1
P P14 4 0.2571 0.5915 0.4420 1
P P15 4 0.3331 0.0408 0.4654 1
P P16 4 0.4540 0.5095 0.7555 1
P P17 4 0.4791 0.6114 0.3351 1
O O18 4 0.0269 0.0466 0.6452 1
O O19 4 0.0392 0.2458 0.3661 1
O O20 4 0.0694 0.1197 0.2896 1
O O21 4 0.0732 0.5402 0.5672 1
O O22 4 0.0835 0.6198 0.0489 1
O O23 4 0.0988 0.1766 0.0059 1
O O24 4 0.1078 0.6605 0.7650 1
O O25 4 0.1108 0.0096 0.7636 1
O O26 4 0.1256 0.0614 0.2049 1
O O27 4 0.1762 0.6693 0.1836 1
O O28 4 0.1827 0.7178 0.4137 1
O O29 4 0.1985 0.0924 0.4393 1
O O30 4 0.2004 0.5937 0.4950 1
O O31 4 0.2288 0.0764 0.9238 1
O O32 4 0.2713 0.0772 0.5745 1
O O33 4 0.2968 0.5936 0.0028 1
O O34 4 0.3044 0.0880 0.0589 1
O O35 4 0.3147 0.7154 0.0846 1
O O36 4 0.3291 0.6550 0.3179 1
O O37 4 0.3803 0.0592 0.2971 1
O O38 4 0.3864 0.0110 0.7360 1
O O39 4 0.3939 0.6659 0.7380 1
O O40 4 0.4031 0.1751 0.4939 1
O O41 4 0.4143 0.6227 0.4495 1
O O42 4 0.4275 0.1118 0.2110 1
O O43 4 0.4290 0.5380 0.9313 1
O O44 4 0.4537 0.2421 0.1345 1
O O45 4 0.4856 0.0521 0.8565 1
] | 1.3 | 0.016 | 0.3647 | 0.0221 |
MP | Hf2Sb2Pb4O13 | data_[Hf4Sb4Pb8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.5946]
_cell_length_b [7.6241]
_cell_length_c [10.7550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Hf2Sb2Pb4O13]
_chemical_formula_sum '[Hf4 Sb4 Pb8 O26]'
_cell_volume [622.7385]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.2508 0.0004 1
Sb Sb1 4 0.2494 0.5000 0.2498 1
Pb Pb2 4 0.0000 0.2508 0.5001 1
Pb Pb3 4 0.2494 0.0000 0.2494 1
O O4 8 0.2002 0.3116 0.1262 1
O O5 8 0.2026 0.1908 0.8731 1
O O6 2 0.0000 0.0000 0.0774 1
O O7 2 0.0000 0.0000 0.3773 1
O O8 2 0.0000 0.0000 0.6799 1
O O9 2 0.0000 0.5000 0.3181 1
O O10 2 0.0000 0.5000 0.9258 1
] | 1.784 | 0.0 | 0.4302 | 0.0 |
MP | Ho2TiO5 | data_[Ho8Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0761]
_cell_length_b [11.0055]
_cell_length_c [10.4946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ho2TiO5]
_chemical_formula_sum '[Ho8 Ti4 O20]'
_cell_volume [470.7799]
_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
[
Ho Ho0 8 0.0000 0.1423 0.5696 1
Ti Ti1 4 0.0000 0.1727 0.2500 1
O O2 8 0.0000 0.0517 0.1236 1
O O3 8 0.0000 0.2908 0.0920 1
O O4 4 0.0000 0.2730 0.7500 1
] | 3.036 | 0.082 | 0.5511 | 0.0798 |
MP | Na5Bi2P(CO4)4 | data_[Na20Bi8P4C16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
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 [P1]
_cell_length_a [10.3731]
_cell_length_b [10.3916]
_cell_length_c [17.9678]
_cell_angle_alpha [74.0923]
_cell_angle_beta [73.2861]
_cell_angle_gamma [60.2797]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na5Bi2P(CO4)4]
_chemical_formula_sum '[Na20 Bi8 P4 C16 O64]'
_cell_volume [1590.7023]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0241 0.9082 0.1593 1
Na Na1 1 0.0918 0.5925 0.3421 1
Na Na2 1 0.1011 0.2159 0.4662 1
Na Na3 1 0.2014 0.7304 0.9655 1
Na Na4 1 0.2101 0.1003 0.9645 1
Na Na5 1 0.2827 0.7833 0.5328 1
Na Na6 1 0.3989 0.2846 0.0340 1
Na Na7 1 0.4093 0.9087 0.1593 1
Na Na8 1 0.4095 0.5223 0.1589 1
Na Na9 1 0.4726 0.5926 0.3425 1
Na Na10 1 0.5164 0.4104 0.6558 1
Na Na11 1 0.5909 0.4741 0.8430 1
Na Na12 1 0.5924 0.0924 0.8419 1
Na Na13 1 0.6040 0.7211 0.9675 1
Na Na14 1 0.7159 0.6027 0.4660 1
Na Na15 1 0.7168 0.2150 0.4659 1
Na Na16 1 0.7815 0.2843 0.0327 1
Na Na17 1 0.9025 0.7828 0.5322 1
Na Na18 1 0.9069 0.0293 0.6617 1
Na Na19 1 0.9150 0.4041 0.6587 1
Bi Bi20 1 0.2442 0.7549 0.7519 1
Bi Bi21 1 0.2454 0.2504 0.7482 1
Bi Bi22 1 0.2483 0.2427 0.2530 1
Bi Bi23 1 0.4963 0.0091 0.4992 1
Bi Bi24 1 0.7501 0.7553 0.2457 1
Bi Bi25 1 0.7537 0.7466 0.7508 1
Bi Bi26 1 0.7564 0.2425 0.2520 1
Bi Bi27 1 0.9951 0.5103 0.9992 1
P P28 1 0.1877 0.6872 0.4376 1
P P29 1 0.3131 0.8122 0.0624 1
P P30 1 0.6839 0.1907 0.9371 1
P P31 1 0.8105 0.3146 0.5626 1
C C32 1 0.0850 0.1962 0.1349 1
C C33 1 0.0899 0.5791 0.1401 1
C C34 1 0.1115 0.6112 0.6681 1
C C35 1 0.1925 0.0795 0.6370 1
C C36 1 0.3046 0.4182 0.8609 1
C C37 1 0.3937 0.8877 0.8343 1
C C38 1 0.4173 0.3040 0.3597 1
C C39 1 0.4193 0.9169 0.3616 1
C C40 1 0.5837 0.6943 0.6381 1
C C41 1 0.5896 0.0790 0.6404 1
C C42 1 0.6102 0.1133 0.1678 1
C C43 1 0.6909 0.5792 0.1403 1
C C44 1 0.8036 0.9158 0.3607 1
C C45 1 0.8846 0.3951 0.3345 1
C C46 1 0.9150 0.4207 0.8606 1
C C47 1 0.9163 0.8022 0.8608 1
O O48 1 0.0161 0.3826 0.3349 1
O O49 1 0.0180 0.6518 0.1999 1
O O50 1 0.0384 0.6333 0.0747 1
O O51 1 0.0448 0.7961 0.8591 1
O O52 1 0.0901 0.6001 0.4661 1
O O53 1 0.0956 0.8377 0.4723 1
O O54 1 0.1200 0.7338 0.6655 1
O O55 1 0.1327 0.0080 0.6949 1
O O56 1 0.1366 0.2624 0.0700 1
O O57 1 0.1580 0.1351 0.1932 1
O O58 1 0.1585 0.9049 0.0338 1
O O59 1 0.1846 0.2042 0.6438 1
O O60 1 0.2137 0.4545 0.1462 1
O O61 1 0.2224 0.7102 0.3453 1
O O62 1 0.2294 0.4828 0.6750 1
O O63 1 0.2398 0.4725 0.9268 1
O O64 1 0.2585 0.0265 0.5706 1
O O65 1 0.2774 0.0177 0.8338 1
O O66 1 0.2847 0.7794 0.1542 1
O O67 1 0.2994 0.0452 0.3580 1
O O68 1 0.3099 0.2937 0.8547 1
O O69 1 0.3429 0.6004 0.4666 1
O O70 1 0.3462 0.3680 0.3004 1
O O71 1 0.3636 0.2333 0.4215 1
O O72 1 0.3645 0.4887 0.8019 1
O O73 1 0.3815 0.7687 0.8346 1
O O74 1 0.4032 0.9058 0.0322 1
O O75 1 0.4040 0.6606 0.0297 1
O O76 1 0.4595 0.6873 0.6437 1
O O77 1 0.4733 0.8587 0.4267 1
O O78 1 0.4817 0.1205 0.1667 1
O O79 1 0.4866 0.8474 0.3006 1
O O80 1 0.5174 0.1504 0.7001 1
O O81 1 0.5256 0.8739 0.8360 1
O O82 1 0.5401 0.1325 0.5745 1
O O83 1 0.5417 0.3097 0.3564 1
O O84 1 0.5835 0.1070 0.9658 1
O O85 1 0.5889 0.3478 0.9693 1
O O86 1 0.6196 0.2351 0.1651 1
O O87 1 0.6324 0.5079 0.1996 1
O O88 1 0.6378 0.7598 0.5738 1
O O89 1 0.6552 0.6332 0.6977 1
O O90 1 0.6593 0.4054 0.5306 1
O O91 1 0.6824 0.7052 0.1461 1
O O92 1 0.7062 0.2272 0.8452 1
O O93 1 0.7148 0.9541 0.6461 1
O O94 1 0.7302 0.9850 0.1727 1
O O95 1 0.7414 0.9728 0.4257 1
O O96 1 0.7561 0.5257 0.0743 1
O O97 1 0.7669 0.5258 0.3342 1
O O98 1 0.7760 0.2880 0.6544 1
O O99 1 0.7857 0.5415 0.8585 1
O O100 1 0.8112 0.7884 0.3574 1
O O101 1 0.8333 0.1047 0.9686 1
O O102 1 0.8470 0.8712 0.8006 1
O O103 1 0.8564 0.7350 0.9217 1
O O104 1 0.8570 0.9855 0.2983 1
O O105 1 0.8718 0.2764 0.3357 1
O O106 1 0.9031 0.1597 0.5331 1
O O107 1 0.9035 0.4052 0.5322 1
O O108 1 0.9601 0.1886 0.1414 1
O O109 1 0.9702 0.3644 0.9251 1
O O110 1 0.9829 0.6203 0.6649 1
O O111 1 0.9868 0.3604 0.7972 1
] | 0.014 | 0.079 | 0.0138 | 0.0775 |
MP | SrY2O4 | data_[Sr4Y8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1910]
_cell_length_b [3.4360]
_cell_length_c [12.0361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrY2O4]
_chemical_formula_sum '[Sr4 Y8 O16]'
_cell_volume [421.4609]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2463 0.2500 0.6491 1
Y Y1 4 0.0757 0.2500 0.8876 1
Y Y2 4 0.0778 0.2500 0.3897 1
O O3 4 0.0160 0.7500 0.2839 1
O O4 4 0.0760 0.2500 0.0770 1
O O5 4 0.1250 0.7500 0.5209 1
O O6 4 0.2105 0.7500 0.8256 1
] | 3.704 | 0.004 | 0.5989 | 0.0073 |
MP | Na2V2ZnO7 | data_[Na4V4Zn2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.4049]
_cell_length_b [8.4049]
_cell_length_c [5.1920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Na2V2ZnO7]
_chemical_formula_sum '[Na4 V4 Zn2 O14]'
_cell_volume [366.7753]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1648 0.3352 0.4919 1
V V1 4 0.1450 0.6450 0.9233 1
Zn Zn2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0953 0.8292 0.7941 1
O O4 4 0.1476 0.6476 0.2464 1
O O5 2 0.0000 0.5000 0.7984 1
] | 3.274 | 0.01 | 0.5691 | 0.0152 |
MP | PH9AuC3ClO3 | data_[P8H72Au8C24Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.5487]
_cell_length_b [14.9157]
_cell_length_c [17.8571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PH9AuC3ClO3]
_chemical_formula_sum '[P8 H72 Au8 C24 Cl8 O24]'
_cell_volume [1744.2356]
_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
[
P P0 8 0.1918 0.1273 0.1362 1
H H1 8 0.0366 0.7158 0.9341 1
H H2 8 0.0540 0.6858 0.4919 1
H H3 8 0.0561 0.6731 0.6852 1
H H4 8 0.0956 0.5364 0.5661 1
H H5 8 0.1312 0.0476 0.5750 1
H H6 8 0.1701 0.1815 0.6845 1
H H7 8 0.1821 0.7490 0.2465 1
H H8 8 0.2322 0.2202 0.4355 1
H H9 8 0.2428 0.0211 0.4854 1
Au Au10 8 0.2041 0.0401 0.2383 1
C C11 8 0.1010 0.7166 0.4388 1
C C12 8 0.1862 0.7187 0.6912 1
C C13 8 0.2446 0.5123 0.5462 1
Cl Cl14 8 0.2169 0.5593 0.8396 1
O O15 8 0.0380 0.6614 0.3757 1
O O16 8 0.1650 0.7145 0.1320 1
O O17 8 0.2337 0.5837 0.0590 1
] | 3.397 | 0.155 | 0.578 | 0.1293 |
MP | H6OF4 | data_[H12O2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5552]
_cell_length_b [6.6294]
_cell_length_c [6.9898]
_cell_angle_alpha [104.3480]
_cell_angle_beta [109.5226]
_cell_angle_gamma [110.0957]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6OF4]
_chemical_formula_sum '[H12 O2 F8]'
_cell_volume [207.8462]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0915 0.2043 0.3886 1
H H1 2 0.1096 0.6931 0.3850 1
H H2 2 0.2803 0.2451 0.1662 1
H H3 2 0.3797 0.8149 0.2374 1
H H4 2 0.3973 0.5281 0.7595 1
H H5 2 0.4471 0.2327 0.0047 1
O O6 2 0.4100 0.3381 0.1111 1
F F7 2 0.0803 0.1144 0.2424 1
F F8 2 0.1162 0.3274 0.5873 1
F F9 2 0.2865 0.6974 0.3609 1
F F10 2 0.4578 0.8928 0.1503 1
] | 7.399 | 0.0 | 0.7725 | 0.0 |
MP | Cs2SbF5 | data_[Cs8Sb4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.7995]
_cell_length_b [15.0780]
_cell_length_c [7.1837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2SbF5]
_chemical_formula_sum '[Cs8 Sb4 F20]'
_cell_volume [736.4920]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2460 0.7500 1
Cs Cs1 4 0.0000 0.4344 0.2500 1
Sb Sb2 4 0.0000 0.0950 0.2500 1
F F3 16 0.2207 0.1173 0.0461 1
F F4 4 0.0000 0.2277 0.2500 1
] | 4.719 | 0.0 | 0.6587 | 0.0 |
MP | CsH2F3 | data_[Cs8H16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.5010]
_cell_length_b [9.2934]
_cell_length_c [11.6049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsH2F3]
_chemical_formula_sum '[Cs8 H16 F24]'
_cell_volume [808.9726]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0153 0.3572 0.1103 1
Cs Cs1 4 0.0269 0.2848 0.6619 1
H H2 4 0.0331 0.2614 0.3876 1
H H3 4 0.0367 0.0873 0.9410 1
H H4 4 0.2064 0.0231 0.1190 1
H H5 4 0.2157 0.4908 0.3736 1
F F6 4 0.0638 0.6206 0.6144 1
F F7 4 0.0648 0.6860 0.0961 1
F F8 4 0.1620 0.3537 0.3649 1
F F9 4 0.1689 0.0450 0.0061 1
F F10 4 0.2342 0.4063 0.8751 1
F F11 4 0.2435 0.0104 0.2031 1
] | 7.015 | 0.0 | 0.7588 | 0.0 |
MP | YCu(WO4)2 | data_[Y2Cu2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0738]
_cell_length_b [6.0751]
_cell_length_c [11.0353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [YCu(WO4)2]
_chemical_formula_sum '[Y2 Cu2 W4 O16]'
_cell_volume [310.2166]
_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 0.5000 0.3348 0.7500 1
Cu Cu1 2 0.0000 0.2704 0.2500 1
W W2 4 0.2630 0.1668 0.0133 1
O O3 4 0.1586 0.1139 0.5959 1
O O4 4 0.2299 0.3558 0.1377 1
O O5 4 0.2862 0.3598 0.8910 1
O O6 4 0.3404 0.0872 0.3897 1
] | 1.168 | 0.036 | 0.3439 | 0.042 |
MP | HfCu2Te3 | data_[Hf4Cu8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.4360]
_cell_length_b [4.0801]
_cell_length_c [7.3253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfCu2Te3]
_chemical_formula_sum '[Hf4 Cu8 Te12]'
_cell_volume [604.1295]
_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
[
Hf Hf0 4 0.1460 0.5000 0.0545 1
Cu Cu1 4 0.0488 0.0000 0.1494 1
Cu Cu2 4 0.2134 0.5000 0.4258 1
Te Te3 4 0.0814 0.0000 0.8201 1
Te Te4 4 0.0836 0.5000 0.3648 1
Te Te5 4 0.2494 0.0000 0.2145 1
] | 0.052 | 0.0 | 0.0389 | 0.0 |
MP | Li2UCl6 | data_[Li2U1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.4574]
_cell_length_b [6.4574]
_cell_length_c [6.0599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Li2UCl6]
_chemical_formula_sum '[Li2 U1 Cl6]'
_cell_volume [218.8337]
_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 0.3333 0.6667 0.0000 1
U U1 1 0.0000 0.0000 0.5000 1
Cl Cl2 6 0.0000 0.3299 0.7564 1
] | 0.198 | 0.012 | 0.1074 | 0.0176 |
MP | BaPbO3 | data_[Ba4Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.1339]
_cell_length_b [8.6781]
_cell_length_c [6.2165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [BaPbO3]
_chemical_formula_sum '[Ba4 Pb4 O12]'
_cell_volume [330.9077]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2500 0.0067 1
Pb Pb1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2500 0.0401 0.2500 1
O O3 4 0.0000 0.2500 0.5707 1
] | 0.199 | 0.0 | 0.1078 | 0.0 |
MP | LiClO2 | data_[Li4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [4.8313]
_cell_length_b [4.8313]
_cell_length_c [10.6884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [LiClO2]
_chemical_formula_sum '[Li4 Cl4 O8]'
_cell_volume [249.4825]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.0000 0.5000 0.3251 1
O O2 8 0.1916 0.3084 0.4098 1
] | 2.693 | 0.193 | 0.5228 | 0.152 |
MP | N2 | data_[N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.8559]
_cell_length_b [5.8559]
_cell_length_c [5.8559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [N2]
_chemical_formula_sum '[N8]'
_cell_volume [200.8101]
_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
[
N N0 8 0.0549 0.0549 0.0549 1
] | 7.369 | 0.002 | 0.7714 | 0.0042 |
MP | Li2MnCr3O8 | data_[Li6Mn3Cr9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.9126]
_cell_length_b [5.9126]
_cell_length_c [14.6704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li2MnCr3O8]
_chemical_formula_sum '[Li6 Mn3 Cr9 O24]'
_cell_volume [444.1558]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.1233 1
Li Li1 3 0.0000 0.0000 0.4995 1
Mn Mn2 3 0.0000 0.0000 0.8798 1
Cr Cr3 9 0.0053 0.5027 0.0013 1
O O4 9 0.0328 0.5164 0.2622 1
O O5 9 0.1801 0.3602 0.0686 1
O O6 3 0.0000 0.0000 0.2606 1
O O7 3 0.0000 0.0000 0.7403 1
] | 0.299 | 0.165 | 0.1444 | 0.1354 |
MP | CsRb2DyCl6 | data_[Cs4Rb8Dy4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.8055]
_cell_length_b [11.8055]
_cell_length_c [11.8055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsRb2DyCl6]
_chemical_formula_sum '[Cs4 Rb8 Dy4 Cl24]'
_cell_volume [1645.3339]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
Rb Rb1 8 0.2500 0.2500 0.2500 1
Dy Dy2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2234 1
] | 4.438 | 0.082 | 0.6434 | 0.0798 |
MP | GaGeS4 | data_[Ga8Ge8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [11.2754]
_cell_length_b [11.4030]
_cell_length_c [19.4048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [GaGeS4]
_chemical_formula_sum '[Ga8 Ge8 S32]'
_cell_volume [2494.9215]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.0921 0.3762 0.8102 1
Ge Ge1 8 0.1266 0.1573 0.9391 1
S S2 8 0.0378 0.0180 0.8766 1
S S3 8 0.2325 0.2816 0.8761 1
S S4 4 0.0000 0.2500 0.0122 1
S S5 4 0.0000 0.2500 0.7349 1
S S6 4 0.2113 0.5000 0.7500 1
S S7 4 0.2500 0.0428 0.0000 1
] | 0.012 | 0.159 | 0.0122 | 0.1317 |
MP | Ca(ScS2)2 | data_[Ca4Sc8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5678]
_cell_length_b [3.7440]
_cell_length_c [13.5323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca(ScS2)2]
_chemical_formula_sum '[Ca4 Sc8 S16]'
_cell_volume [586.0787]
_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 0.2398 0.2500 0.6670 1
Sc Sc1 4 0.0577 0.2500 0.8881 1
Sc Sc2 4 0.0853 0.2500 0.4033 1
S S3 4 0.0329 0.7500 0.2850 1
S S4 4 0.0914 0.2500 0.0750 1
S S5 4 0.1258 0.7500 0.5329 1
S S6 4 0.2022 0.7500 0.8307 1
] | 1.286 | 0.0 | 0.3626 | 0.0 |
MP | BaLaCuSe3 | data_[Ba4La4Cu4Se12]
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
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.2474]
_cell_length_b [4.3100]
_cell_length_c [14.0324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaLaCuSe3]
_chemical_formula_sum '[Ba4 La4 Cu4 Se12]'
_cell_volume [680.2316]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2283 0.7500 0.5041 1
La La1 4 0.0097 0.2500 0.7598 1
Cu Cu2 4 0.2414 0.2500 0.2835 1
Se Se3 4 0.0579 0.2500 0.3822 1
Se Se4 4 0.0880 0.7500 0.8945 1
Se Se5 4 0.2445 0.7500 0.1817 1
] | 1.205 | 0.0 | 0.3499 | 0.0 |
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