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 | LiAlO2 | data_[Li3Al3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.8281]
_cell_length_b [2.8281]
_cell_length_c [14.3882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiAlO2]
_chemical_formula_sum '[Li3 Al3 O6]'
_cell_volume [99.6598]
_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 0.0000 1
Al Al1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2381 1
] | 6.118 | 0.0 | 0.724 | 0.0 |
MP | Li3Fe(BO3)2 | data_[Li6Fe2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2235]
_cell_length_b [6.8839]
_cell_length_c [7.8745]
_cell_angle_alpha [71.9541]
_cell_angle_beta [83.4214]
_cell_angle_gamma [88.3852]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Fe(BO3)2]
_chemical_formula_sum '[Li6 Fe2 B4 O12]'
_cell_volume [267.4456]
_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 0.0101 0.2591 0.2670 1
Li Li1 2 0.2358 0.4006 0.7818 1
Li Li2 2 0.3005 0.5613 0.4114 1
Fe Fe3 2 0.4171 0.0017 0.8054 1
B B4 2 0.2456 0.7035 0.0798 1
B B5 2 0.4267 0.2194 0.4423 1
O O6 2 0.1287 0.5477 0.2124 1
O O7 2 0.1428 0.8076 0.9214 1
O O8 2 0.2745 0.2046 0.6068 1
O O9 2 0.3402 0.1101 0.3361 1
O O10 2 0.3687 0.6496 0.6099 1
O O11 2 0.4896 0.7851 0.0923 1
] | 2.52 | 0.278 | 0.5074 | 0.1978 |
MP | Na3Mo2N5 | data_[Na24Mo16N40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1]
_cell_length_a [12.1418]
_cell_length_b [12.1418]
_cell_length_c [8.7001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [80]
_chemical_formula_structural [Na3Mo2N5]
_chemical_formula_sum '[Na24 Mo16 N40]'
_cell_volume [1282.6131]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0723 0.2975 0.0137 1
Na Na1 8 0.1069 0.7737 0.2740 1
Na Na2 4 0.0000 0.0000 0.0244 1
Na Na3 4 0.0000 0.0000 0.4377 1
Mo Mo4 8 0.0886 0.8114 0.7002 1
Mo Mo5 8 0.0981 0.2847 0.4832 1
N N6 8 0.0236 0.6370 0.4696 1
N N7 8 0.0681 0.1794 0.6417 1
N N8 8 0.0946 0.6131 0.0988 1
N N9 8 0.1164 0.2187 0.2830 1
N N10 8 0.1384 0.6726 0.7782 1
] | 1.818 | 0.0 | 0.4343 | 0.0 |
MP | TlCo(NCl)6 | data_[Tl4Co4N24Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.6512]
_cell_length_b [10.8958]
_cell_length_c [11.0175]
_cell_angle_alpha [89.9034]
_cell_angle_beta [89.8988]
_cell_angle_gamma [89.9510]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlCo(NCl)6]
_chemical_formula_sum '[Tl4 Co4 N24 Cl24]'
_cell_volume [1278.6248]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.0430 0.4799 0.4701 1
Tl Tl1 1 0.4953 0.0018 0.5289 1
Tl Tl2 1 0.5288 0.4644 0.0536 1
Tl Tl3 1 0.9956 0.9459 0.0293 1
Co Co4 1 0.0146 0.5128 0.9994 1
Co Co5 1 0.5090 0.0038 0.0131 1
Co Co6 1 0.5139 0.5115 0.4992 1
Co Co7 1 0.9876 0.0003 0.5011 1
N N8 1 0.0431 0.4301 0.1457 1
N N9 1 0.0532 0.0825 0.6490 1
N N10 1 0.0542 0.6648 0.0466 1
N N11 1 0.0817 0.8535 0.5390 1
N N12 1 0.1441 0.4480 0.9193 1
N N13 1 0.1561 0.0499 0.4264 1
N N14 1 0.3422 0.5427 0.4291 1
N N15 1 0.3508 0.9546 0.9190 1
N N16 1 0.4101 0.3635 0.5483 1
N N17 1 0.4316 0.1558 0.0456 1
N N18 1 0.4417 0.9222 0.1390 1
N N19 1 0.4490 0.5891 0.6563 1
N N20 1 0.5349 0.0786 0.8490 1
N N21 1 0.5449 0.4354 0.3493 1
N N22 1 0.5550 0.6639 0.4481 1
N N23 1 0.5830 0.8441 0.9514 1
N N24 1 0.6439 0.4516 0.5802 1
N N25 1 0.6645 0.0483 0.0529 1
N N26 1 0.8434 0.9645 0.5660 1
N N27 1 0.8446 0.5400 0.0693 1
N N28 1 0.9117 0.3595 0.9446 1
N N29 1 0.9315 0.1640 0.4491 1
N N30 1 0.9510 0.5872 0.8404 1
N N31 1 0.9640 0.9269 0.3473 1
Cl Cl32 1 0.0449 0.7677 0.6602 1
Cl Cl33 1 0.0579 0.7145 0.1912 1
Cl Cl34 1 0.1772 0.0428 0.7273 1
Cl Cl35 1 0.1825 0.4465 0.2179 1
Cl Cl36 1 0.2236 0.1857 0.4521 1
Cl Cl37 1 0.2272 0.3241 0.9516 1
Cl Cl38 1 0.2656 0.8294 0.9515 1
Cl Cl39 1 0.2693 0.6774 0.4512 1
Cl Cl40 1 0.3201 0.9586 0.2254 1
Cl Cl41 1 0.3240 0.5489 0.7325 1
Cl Cl42 1 0.4475 0.2202 0.1846 1
Cl Cl43 1 0.4501 0.2669 0.6605 1
Cl Cl44 1 0.5497 0.7721 0.8253 1
Cl Cl45 1 0.5522 0.7162 0.3069 1
Cl Cl46 1 0.6681 0.0543 0.7708 1
Cl Cl47 1 0.6908 0.4446 0.2874 1
Cl Cl48 1 0.7223 0.1899 0.0526 1
Cl Cl49 1 0.7277 0.3271 0.5503 1
Cl Cl50 1 0.7687 0.6732 0.0468 1
Cl Cl51 1 0.7705 0.8281 0.5554 1
Cl Cl52 1 0.8225 0.9385 0.2782 1
Cl Cl53 1 0.8230 0.5491 0.7685 1
Cl Cl54 1 0.9446 0.2202 0.3109 1
Cl Cl55 1 0.9524 0.2630 0.8354 1
] | 0.438 | 1.241 | 0.1878 | 0.5129 |
MP | Rb2CdCl4 | data_[Rb4Cd2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.3136]
_cell_length_b [5.3136]
_cell_length_c [16.3930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2CdCl4]
_chemical_formula_sum '[Rb4 Cd2 Cl8]'
_cell_volume [462.8439]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.3597 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.1597 1
Cl Cl3 4 0.0000 0.5000 0.0000 1
] | 3.168 | 0.008 | 0.5612 | 0.0128 |
MP | H18PbC6S4N2O9 | data_[H36Pb2C12S8N4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3003]
_cell_length_b [10.2915]
_cell_length_c [10.9988]
_cell_angle_alpha [87.9433]
_cell_angle_beta [73.4683]
_cell_angle_gamma [64.0023]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18PbC6S4N2O9]
_chemical_formula_sum '[H36 Pb2 C12 S8 N4 O18]'
_cell_volume [902.2690]
_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 0.0290 0.9861 0.7265 1
H H1 2 0.0697 0.1999 0.8533 1
H H2 2 0.0884 0.0308 0.9090 1
H H3 2 0.1159 0.4458 0.8297 1
H H4 2 0.1931 0.7676 0.9784 1
H H5 2 0.1995 0.5583 0.8741 1
H H6 2 0.2147 0.8928 0.0705 1
H H7 2 0.2265 0.5183 0.7083 1
H H8 2 0.2336 0.7233 0.1280 1
H H9 2 0.3296 0.7846 0.6431 1
H H10 2 0.3638 0.3774 0.0976 1
H H11 2 0.3818 0.0929 0.8966 1
H H12 2 0.3836 0.6044 0.5792 1
H H13 2 0.3905 0.0001 0.1499 1
H H14 2 0.4263 0.4577 0.2052 1
H H15 2 0.4638 0.2692 0.2095 1
H H16 2 0.4704 0.3193 0.4734 1
H H17 2 0.4997 0.1952 0.8531 1
Pb Pb18 2 0.1347 0.1967 0.5289 1
C C19 2 0.0209 0.1197 0.8577 1
C C20 2 0.1437 0.5381 0.8060 1
C C21 2 0.1668 0.8115 0.0762 1
C C22 2 0.3815 0.3783 0.1918 1
C C23 2 0.3970 0.7042 0.5593 1
C C24 2 0.4987 0.0915 0.8361 1
S S25 2 0.0478 0.3030 0.1800 1
S S26 2 0.1824 0.4346 0.3087 1
S S27 2 0.3058 0.7777 0.4363 1
S S28 2 0.4938 0.9296 0.3254 1
N N29 2 0.1129 0.3187 0.2986 1
N N30 2 0.3222 0.9280 0.4122 1
O O31 2 0.0095 0.1795 0.2006 1
O O32 2 0.0638 0.0635 0.7267 1
O O33 2 0.0747 0.5815 0.2840 1
O O34 2 0.1255 0.8233 0.4905 1
O O35 2 0.1647 0.2973 0.0570 1
O O36 2 0.2089 0.4235 0.4346 1
O O37 2 0.3538 0.1891 0.6578 1
O O38 2 0.3952 0.6722 0.3241 1
O O39 2 0.4689 0.0772 0.3530 1
] | 4.974 | 0.297 | 0.6718 | 0.2073 |
MP | SnPbS3 | data_[Sn4Pb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0663]
_cell_length_b [3.8548]
_cell_length_c [14.4328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnPbS3]
_chemical_formula_sum '[Sn4 Pb4 S12]'
_cell_volume [504.4135]
_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 0.1637 0.2500 0.0511 1
Pb Pb1 4 0.0109 0.2500 0.6688 1
S S2 4 0.0183 0.2500 0.8966 1
S S3 4 0.1648 0.2500 0.4948 1
S S4 4 0.2205 0.7500 0.7097 1
] | 1.093 | 0.007 | 0.3313 | 0.0115 |
MP | HfI4 | data_[Hf8I32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5787]
_cell_length_b [12.4946]
_cell_length_c [13.2938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0495]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HfI4]
_chemical_formula_sum '[Hf8 I32]'
_cell_volume [1892.8158]
_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
[
Hf Hf0 8 0.0738 0.1344 0.6237 1
I I1 8 0.0491 0.3497 0.6102 1
I I2 8 0.0589 0.1093 0.1121 1
I I3 8 0.1593 0.1126 0.8605 1
I I4 8 0.2062 0.3785 0.3640 1
] | 2.349 | 0.0 | 0.4913 | 0.0 |
MP | HfMg30NiO32 | data_[Hf1Mg30Ni1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5578]
_cell_length_b [8.5578]
_cell_length_c [8.6631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HfMg30NiO32]
_chemical_formula_sum '[Hf1 Mg30 Ni1 O32]'
_cell_volume [634.4525]
_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
[
Hf Hf0 1 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.2531 0.2396 1
Mg Mg2 8 0.2503 0.5000 0.2477 1
Mg Mg3 4 0.2490 0.2490 0.0000 1
Mg Mg4 4 0.2560 0.2560 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Ni Ni9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2488 0.2488 0.2508 1
O O11 4 0.0000 0.2463 0.5000 1
O O12 4 0.0000 0.2607 0.0000 1
O O13 4 0.0000 0.5000 0.2536 1
O O14 4 0.2492 0.5000 0.5000 1
O O15 4 0.2512 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2654 1
O O17 2 0.5000 0.5000 0.2516 1
] | 0.014 | 0.094 | 0.0138 | 0.0886 |
MP | GaBO3 | data_[Ga6B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.6206]
_cell_length_b [4.6206]
_cell_length_c [14.4218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [GaBO3]
_chemical_formula_sum '[Ga6 B6 O18]'
_cell_volume [266.6580]
_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
[
Ga Ga0 6 0.0000 0.0000 0.0000 1
B B1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.2996 0.7500 1
] | 3.864 | 0.004 | 0.6093 | 0.0073 |
MP | Sm6Th4O17 | data_[Sm18Th12O51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9045]
_cell_length_b [3.9045]
_cell_length_c [98.7054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sm6Th4O17]
_chemical_formula_sum '[Sm18 Th12 O51]'
_cell_volume [1303.1854]
_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
[
Sm Sm0 3 0.0000 0.0000 0.1991 1
Sm Sm1 3 0.0000 0.0000 0.3011 1
Sm Sm2 3 0.0000 0.0000 0.5014 1
Sm Sm3 3 0.0000 0.0000 0.5990 1
Sm Sm4 3 0.0000 0.0000 0.7993 1
Sm Sm5 3 0.0000 0.0000 0.9014 1
Th Th6 3 0.0000 0.0000 0.0995 1
Th Th7 3 0.0000 0.0000 0.3995 1
Th Th8 3 0.0000 0.0000 0.6994 1
Th Th9 3 0.0000 0.0000 0.9993 1
O O10 3 0.0000 0.0000 0.0252 1
O O11 3 0.0000 0.0000 0.0755 1
O O12 3 0.0000 0.0000 0.1282 1
O O13 3 0.0000 0.0000 0.1751 1
O O14 3 0.0000 0.0000 0.2217 1
O O15 3 0.0000 0.0000 0.3251 1
O O16 3 0.0000 0.0000 0.3753 1
O O17 3 0.0000 0.0000 0.4252 1
O O18 3 0.0000 0.0000 0.5279 1
O O19 3 0.0000 0.0000 0.5751 1
O O20 3 0.0000 0.0000 0.6216 1
O O21 3 0.0000 0.0000 0.6752 1
O O22 3 0.0000 0.0000 0.7252 1
O O23 3 0.0000 0.0000 0.7750 1
O O24 3 0.0000 0.0000 0.8218 1
O O25 3 0.0000 0.0000 0.9279 1
O O26 3 0.0000 0.0000 0.9752 1
] | 1.923 | 0.082 | 0.4465 | 0.0798 |
MP | Ca3TaGa3(SiO7)2 | data_[Ca3Ta1Ga3Si2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.2119]
_cell_length_b [8.2119]
_cell_length_c [5.0268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Ca3TaGa3(SiO7)2]
_chemical_formula_sum '[Ca3 Ta1 Ga3 Si2 O14]'
_cell_volume [293.5679]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.4222 0.0000 1
Ta Ta1 1 0.0000 0.0000 0.0000 1
Ga Ga2 3 0.0000 0.7432 0.5000 1
Si Si3 2 0.3333 0.6667 0.5504 1
O O4 6 0.0863 0.2253 0.2348 1
O O5 6 0.1545 0.6762 0.6905 1
O O6 2 0.3333 0.6667 0.2299 1
] | 3.912 | 0.0 | 0.6123 | 0.0 |
MP | TlSbWO6 | data_[Tl4Sb4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.3122]
_cell_length_b [10.4649]
_cell_length_c [7.4181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [TlSbWO6]
_chemical_formula_sum '[Tl4 Sb4 W4 O24]'
_cell_volume [567.6433]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2500 0.6522 0.9434 1
Sb Sb1 4 0.0000 0.0000 0.9990 1
W W2 4 0.2500 0.2481 0.7466 1
O O3 8 0.0608 0.1281 0.8084 1
O O4 8 0.0612 0.3731 0.6929 1
O O5 4 0.2500 0.1919 0.4995 1
O O6 4 0.2500 0.5751 0.5027 1
] | 2.769 | 0.0 | 0.5293 | 0.0 |
MP | SiO2 | data_[Si4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.3037]
_cell_length_b [4.2518]
_cell_length_c [8.2618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si4 O8]'
_cell_volume [130.3181]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.6983 0.1378 0.1207 1
Si Si1 2 0.9830 0.4526 0.4957 1
O O2 2 0.0082 0.2477 0.3365 1
O O3 2 0.3379 0.3081 0.1086 1
O O4 2 0.6649 0.2845 0.9267 1
O O5 2 0.8603 0.2154 0.6167 1
] | 3.602 | 0.366 | 0.5922 | 0.2397 |
MP | NaNbO3 | data_[Na24Nb24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9696]
_cell_length_b [7.9264]
_cell_length_c [23.7033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaNbO3]
_chemical_formula_sum '[Na24 Nb24 O72]'
_cell_volume [1497.3538]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0015 0.7500 0.6666 1
Na Na1 4 0.0033 0.2500 0.8344 1
Na Na2 4 0.0043 0.2500 0.5012 1
Na Na3 4 0.0052 0.2500 0.6689 1
Na Na4 4 0.0080 0.2500 0.1637 1
Na Na5 4 0.0116 0.2500 0.9984 1
Nb Nb6 8 0.2408 0.0024 0.5844 1
Nb Nb7 8 0.2408 0.5021 0.9177 1
Nb Nb8 8 0.2410 0.0008 0.2510 1
O O9 8 0.0003 0.5001 0.2629 1
O O10 8 0.0038 0.0309 0.5951 1
O O11 8 0.0043 0.5311 0.9285 1
O O12 8 0.2103 0.5310 0.1662 1
O O13 8 0.2151 0.5300 0.4999 1
O O14 8 0.2171 0.5315 0.8332 1
O O15 4 0.2096 0.2500 0.4247 1
O O16 4 0.2185 0.7500 0.0713 1
O O17 4 0.2201 0.2500 0.9079 1
O O18 4 0.2300 0.7500 0.5942 1
O O19 4 0.2428 0.2500 0.7600 1
O O20 4 0.2470 0.2500 0.2381 1
] | 1.805 | 0.025 | 0.4327 | 0.0315 |
MP | CsUSbO6 | data_[Cs4U4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4161]
_cell_length_b [7.9597]
_cell_length_c [10.9220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsUSbO6]
_chemical_formula_sum '[Cs4 U4 Sb4 O24]'
_cell_volume [644.7276]
_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 0.2500 0.6217 1
U U1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.2500 0.2500 0.2500 1
O O3 16 0.1939 0.4305 0.1257 1
O O4 4 0.0000 0.2500 0.3178 1
O O5 4 0.0000 0.2500 0.9324 1
] | 1.682 | 0.0 | 0.4176 | 0.0 |
MP | Li5TiV3O8 | data_[Li20Ti4V12O32]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.5400]
_cell_length_b [8.5696]
_cell_length_c [8.7308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li5TiV3O8]
_chemical_formula_sum '[Li20 Ti4 V12 O32]'
_cell_volume [638.9522]
_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 0.0499 0.0480 0.5451 1
Li Li1 4 0.1119 0.8637 0.3658 1
Li Li2 4 0.1225 0.6131 0.1489 1
Li Li3 4 0.1371 0.3722 0.8876 1
Li Li4 4 0.1943 0.1947 0.6862 1
Ti Ti5 4 0.1208 0.6254 0.6234 1
V V6 4 0.1218 0.1242 0.1172 1
V V7 4 0.1242 0.8695 0.8687 1
V V8 4 0.1266 0.3712 0.3752 1
O O9 4 0.1106 0.8720 0.1183 1
O O10 4 0.1132 0.1231 0.8717 1
O O11 4 0.1241 0.8566 0.6173 1
O O12 4 0.1245 0.1334 0.3626 1
O O13 4 0.1280 0.3897 0.6187 1
O O14 4 0.1288 0.6169 0.3896 1
O O15 4 0.1320 0.6192 0.8557 1
O O16 4 0.1368 0.3760 0.1298 1
] | 0.693 | 0.101 | 0.2527 | 0.0936 |
MP | Zn(C4N3)2 | data_[Zn2C16N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [7.4919]
_cell_length_b [5.3926]
_cell_length_c [10.6517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Zn(C4N3)2]
_chemical_formula_sum '[Zn2 C16 N12]'
_cell_volume [430.3349]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
C C1 8 0.1595 0.3086 0.6157 1
C C2 4 0.0000 0.3930 0.2518 1
C C3 4 0.0000 0.4144 0.6589 1
N N4 8 0.2100 0.2168 0.9226 1
N N5 4 0.0000 0.2346 0.1766 1
] | 3.036 | 0.325 | 0.5511 | 0.2208 |
MP | CdPbS2 | data_[Cd3Pb3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0786]
_cell_length_b [4.0786]
_cell_length_c [19.8678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CdPbS2]
_chemical_formula_sum '[Cd3 Pb3 S6]'
_cell_volume [286.2177]
_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
[
Cd Cd0 3 0.0000 0.0000 0.0000 1
Pb Pb1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2587 1
] | 0.925 | 0.079 | 0.3009 | 0.0775 |
MP | Na7La7Th2Ti18O54 | data_[Na28La28Th8Ti72O216]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Th 1.3000 1.8000 1.0800
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [7.7367]
_cell_length_b [7.7375]
_cell_length_c [71.0816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Na7La7Th2Ti18O54]
_chemical_formula_sum '[Na28 La28 Th8 Ti72 O216]'
_cell_volume [4255.1291]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0273 1
Na Na1 4 0.0000 0.0000 0.1948 1
Na Na2 4 0.0000 0.0000 0.3060 1
Na Na3 4 0.0000 0.0000 0.5846 1
Na Na4 4 0.0000 0.0000 0.7502 1
Na Na5 4 0.0000 0.0000 0.8613 1
Na Na6 4 0.0000 0.0000 0.9706 1
La La7 4 0.0000 0.0000 0.1406 1
La La8 4 0.0000 0.0000 0.2502 1
La La9 4 0.0000 0.0000 0.3617 1
La La10 4 0.0000 0.0000 0.4700 1
La La11 4 0.0000 0.0000 0.6942 1
La La12 4 0.0000 0.0000 0.8057 1
La La13 4 0.0000 0.0000 0.9160 1
Th Th14 4 0.0000 0.0000 0.0849 1
Th Th15 4 0.0000 0.0000 0.5269 1
Ti Ti16 8 0.2500 0.2500 0.0558 1
Ti Ti17 8 0.2500 0.2500 0.1125 1
Ti Ti18 8 0.2500 0.2500 0.1673 1
Ti Ti19 8 0.2500 0.2500 0.2226 1
Ti Ti20 8 0.2500 0.2500 0.2781 1
Ti Ti21 8 0.2500 0.2500 0.3336 1
Ti Ti22 8 0.2500 0.2500 0.3889 1
Ti Ti23 8 0.2500 0.2500 0.4429 1
Ti Ti24 8 0.2500 0.2500 0.4992 1
O O25 8 0.0000 0.1842 0.0569 1
O O26 8 0.0000 0.1967 0.5012 1
O O27 8 0.0000 0.2020 0.7213 1
O O28 8 0.0000 0.2028 0.8325 1
O O29 8 0.0000 0.2034 0.2771 1
O O30 8 0.0000 0.2083 0.1662 1
O O31 8 0.0000 0.2130 0.3875 1
O O32 8 0.0000 0.2136 0.9448 1
O O33 8 0.0000 0.2385 0.6086 1
O O34 8 0.1840 0.0000 0.5540 1
O O35 8 0.2021 0.0000 0.2228 1
O O36 8 0.2025 0.0000 0.3339 1
O O37 8 0.2031 0.0000 0.7783 1
O O38 8 0.2056 0.0000 0.8893 1
O O39 8 0.2065 0.0000 0.1098 1
O O40 8 0.2155 0.0000 0.6675 1
O O41 8 0.2200 0.0000 0.4459 1
O O42 8 0.2225 0.0000 0.0017 1
O O43 8 0.2500 0.2500 0.0283 1
O O44 8 0.2500 0.2500 0.0825 1
O O45 8 0.2500 0.2500 0.1384 1
O O46 8 0.2500 0.2500 0.1944 1
O O47 8 0.2500 0.2500 0.2499 1
O O48 8 0.2500 0.2500 0.3054 1
O O49 8 0.2500 0.2500 0.3609 1
O O50 8 0.2500 0.2500 0.4167 1
O O51 8 0.2500 0.2500 0.4731 1
] | 1.925 | 0.047 | 0.4467 | 0.0518 |
MP | SnH6CI3N | data_[Sn4H24C4I12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5053]
_cell_length_b [13.1557]
_cell_length_c [9.1493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnH6CI3N]
_chemical_formula_sum '[Sn4 H24 C4 I12 N4]'
_cell_volume [1023.7469]
_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 0.0000 0.0000 0.0000 1
H H1 8 0.0045 0.1858 0.6424 1
H H2 8 0.0066 0.1813 0.3807 1
H H3 4 0.1600 0.7500 0.5486 1
H H4 4 0.1626 0.2500 0.5765 1
C C5 4 0.0321 0.7500 0.5625 1
I I6 8 0.1860 0.5219 0.3053 1
I I7 4 0.0417 0.7500 0.9887 1
N N8 4 0.0401 0.2500 0.5855 1
] | 0.956 | 0.032 | 0.3068 | 0.0383 |
MP | Th4Ta18O53 | data_[Th4Ta18O53]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [6.4139]
_cell_length_b [6.4139]
_cell_length_c [28.1124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Th4Ta18O53]
_chemical_formula_sum '[Th4 Ta18 O53]'
_cell_volume [1001.5620]
_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
[
Th Th0 1 0.0000 0.0000 0.5015 1
Th Th1 1 0.0000 0.0000 0.9932 1
Th Th2 1 0.3333 0.6667 0.5015 1
Th Th3 1 0.3333 0.6667 0.9989 1
Ta Ta4 3 0.0130 0.6446 0.1141 1
Ta Ta5 3 0.0157 0.3333 0.6131 1
Ta Ta6 3 0.0160 0.6827 0.3880 1
Ta Ta7 3 0.0174 0.3356 0.8853 1
Ta Ta8 3 0.0208 0.3333 0.7488 1
Ta Ta9 3 0.0226 0.6901 0.2519 1
O O10 3 0.0464 0.3332 0.5408 1
O O11 3 0.0473 0.7141 0.4585 1
O O12 3 0.0486 0.3437 0.9607 1
O O13 3 0.0550 0.7441 0.0466 1
O O14 3 0.0560 0.7314 0.1774 1
O O15 3 0.0565 0.3331 0.8200 1
O O16 3 0.0566 0.7230 0.3191 1
O O17 3 0.0573 0.3333 0.6801 1
O O18 3 0.3970 0.0844 0.1120 1
O O19 3 0.4233 0.3324 0.8884 1
O O20 3 0.4239 0.0906 0.2492 1
O O21 3 0.4254 0.3333 0.7500 1
O O22 3 0.4255 0.3333 0.6119 1
O O23 3 0.4261 0.0928 0.3879 1
O O24 1 0.0000 0.0000 0.2482 1
O O25 1 0.0000 0.0000 0.3935 1
O O26 1 0.0000 0.0000 0.6047 1
O O27 1 0.0000 0.0000 0.7507 1
O O28 1 0.0000 0.0000 0.8983 1
O O29 1 0.3333 0.6667 0.1045 1
O O30 1 0.3333 0.6667 0.2467 1
O O31 1 0.3333 0.6667 0.3935 1
O O32 1 0.3333 0.6667 0.6047 1
O O33 1 0.3333 0.6667 0.7507 1
O O34 1 0.3333 0.6667 0.8961 1
] | 1.612 | 0.065 | 0.4086 | 0.0667 |
MP | RbMo3Cl7 | data_[Rb8Mo24Cl56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.8572]
_cell_length_b [15.1467]
_cell_length_c [9.5203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbMo3Cl7]
_chemical_formula_sum '[Rb8 Mo24 Cl56]'
_cell_volume [2578.5182]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0684 0.2500 1
Rb Rb1 4 0.0000 0.5000 0.0000 1
Mo Mo2 8 0.1724 0.1903 0.8409 1
Mo Mo3 8 0.1946 0.3532 0.9455 1
Mo Mo4 8 0.2088 0.2219 0.1371 1
Cl Cl5 8 0.0694 0.1085 0.6327 1
Cl Cl6 8 0.0848 0.2660 0.9285 1
Cl Cl7 8 0.1211 0.4932 0.8673 1
Cl Cl8 8 0.1546 0.1847 0.3159 1
Cl Cl9 8 0.1621 0.3178 0.6672 1
Cl Cl10 8 0.1902 0.0689 0.0300 1
Cl Cl11 8 0.2318 0.3774 0.2279 1
] | 2.577 | 0.0 | 0.5126 | 0.0 |
MP | Ga2PbSe4 | data_[Ga64Pb32Se128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [12.9009]
_cell_length_b [21.6085]
_cell_length_c [21.9810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ga2PbSe4]
_chemical_formula_sum '[Ga64 Pb32 Se128]'
_cell_volume [6127.6045]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 32 0.0020 0.1362 0.6255 1
Ga Ga1 32 0.0413 0.1793 0.1244 1
Pb Pb2 16 0.0000 0.0000 0.2474 1
Pb Pb3 8 0.0000 0.0000 0.0000 1
Pb Pb4 8 0.0000 0.0000 0.5000 1
Se Se5 32 0.1092 0.0438 0.3725 1
Se Se6 32 0.1243 0.3760 0.9595 1
Se Se7 32 0.1244 0.1265 0.2097 1
Se Se8 32 0.1249 0.2186 0.3758 1
] | 2.031 | 0.0 | 0.4586 | 0.0 |
MP | ZnS | data_[Zn22S22]
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 [P3m1]
_cell_length_a [3.8532]
_cell_length_b [3.8532]
_cell_length_c [69.2484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn22 S22]'
_cell_volume [890.4085]
_cell_formula_units_Z [22]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0000 0.0000 0.0909 1
Zn Zn1 1 0.0000 0.0000 0.2273 1
Zn Zn2 1 0.0000 0.0000 0.3636 1
Zn Zn3 1 0.0000 0.0000 0.5000 1
Zn Zn4 1 0.0000 0.0000 0.6364 1
Zn Zn5 1 0.0000 0.0000 0.7727 1
Zn Zn6 1 0.0000 0.0000 0.9091 1
Zn Zn7 1 0.3333 0.6667 0.1364 1
Zn Zn8 1 0.3333 0.6667 0.2727 1
Zn Zn9 1 0.3333 0.6667 0.4091 1
Zn Zn10 1 0.3333 0.6667 0.5455 1
Zn Zn11 1 0.3333 0.6667 0.6818 1
Zn Zn12 1 0.3333 0.6667 0.8182 1
Zn Zn13 1 0.3333 0.6667 1.0000 1
Zn Zn14 1 0.6667 0.3333 0.0455 1
Zn Zn15 1 0.6667 0.3333 0.1818 1
Zn Zn16 1 0.6667 0.3333 0.3182 1
Zn Zn17 1 0.6667 0.3333 0.4545 1
Zn Zn18 1 0.6667 0.3333 0.5909 1
Zn Zn19 1 0.6667 0.3333 0.7273 1
Zn Zn20 1 0.6667 0.3333 0.8636 1
Zn Zn21 1 0.6667 0.3333 0.9545 1
S S22 1 0.0000 0.0000 0.1250 1
S S23 1 0.0000 0.0000 0.2614 1
S S24 1 0.0000 0.0000 0.3977 1
S S25 1 0.0000 0.0000 0.5341 1
S S26 1 0.0000 0.0000 0.6705 1
S S27 1 0.0000 0.0000 0.8068 1
S S28 1 0.0000 0.0000 0.9432 1
S S29 1 0.3333 0.6667 0.0341 1
S S30 1 0.3333 0.6667 0.1705 1
S S31 1 0.3333 0.6667 0.3068 1
S S32 1 0.3333 0.6667 0.4432 1
S S33 1 0.3333 0.6667 0.5795 1
S S34 1 0.3333 0.6667 0.7159 1
S S35 1 0.3333 0.6667 0.8523 1
S S36 1 0.6667 0.3333 0.0795 1
S S37 1 0.6667 0.3333 0.2159 1
S S38 1 0.6667 0.3333 0.3522 1
S S39 1 0.6667 0.3333 0.4886 1
S S40 1 0.6667 0.3333 0.6250 1
S S41 1 0.6667 0.3333 0.7614 1
S S42 1 0.6667 0.3333 0.8977 1
S S43 1 0.6667 0.3333 0.9886 1
] | 2.016 | 0.0 | 0.4569 | 0.0 |
MP | Li5Fe7O3F13 | data_[Li10Fe14O6F26]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7452]
_cell_length_b [6.0710]
_cell_length_c [10.8038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li5Fe7O3F13]
_chemical_formula_sum '[Li10 Fe14 O6 F26]'
_cell_volume [666.9301]
_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 0.3827 0.5000 0.6315 1
Li Li1 2 0.4012 0.0000 0.1330 1
Li Li2 2 0.4429 0.0000 0.8085 1
Li Li3 2 0.4745 0.0000 0.5076 1
Li Li4 2 0.4895 0.5000 0.9881 1
Fe Fe5 4 0.1821 0.2083 0.8072 1
Fe Fe6 4 0.1867 0.2503 0.3131 1
Fe Fe7 2 0.1822 0.5000 0.0636 1
Fe Fe8 2 0.1849 0.0000 0.5606 1
Fe Fe9 2 0.4391 0.5000 0.3131 1
O O10 2 0.0727 0.0000 0.6769 1
O O11 2 0.0963 0.5000 0.1998 1
O O12 2 0.2756 0.0000 0.4258 1
F F13 4 0.0512 0.2536 0.4318 1
F F14 4 0.0682 0.2554 0.9315 1
F F15 4 0.3159 0.2384 0.7012 1
F F16 4 0.3201 0.2570 0.1876 1
F F17 2 0.0494 0.0000 0.1854 1
F F18 2 0.0685 0.5000 0.7060 1
F F19 2 0.2908 0.5000 0.9324 1
F F20 2 0.3226 0.5000 0.4335 1
F F21 2 0.3286 0.0000 0.9394 1
] | 0.68 | 0.113 | 0.2497 | 0.1019 |
MP | Ge6Bi7O22 | data_[Ge6Bi7O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1381]
_cell_length_b [9.2457]
_cell_length_c [9.2633]
_cell_angle_alpha [107.8472]
_cell_angle_beta [110.3225]
_cell_angle_gamma [109.3618]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ge6Bi7O22]
_chemical_formula_sum '[Ge6 Bi7 O22]'
_cell_volume [608.7244]
_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
[
Ge Ge0 1 0.1242 0.3725 0.7523 1
Ge Ge1 1 0.2639 0.8804 0.6267 1
Ge Ge2 1 0.3735 0.1374 0.2438 1
Ge Ge3 1 0.6208 0.7390 0.3685 1
Ge Ge4 1 0.7508 0.6227 0.8797 1
Ge Ge5 1 0.9202 0.2385 0.1231 1
Bi Bi6 1 0.1713 0.6820 0.1695 1
Bi Bi7 1 0.3342 0.5074 0.5159 1
Bi Bi8 1 0.4888 0.8152 0.9927 1
Bi Bi9 1 0.6596 0.1828 0.6813 1
Bi Bi10 1 0.8346 0.5089 0.5187 1
Bi Bi11 1 0.9951 0.9923 0.8057 1
Bi Bi12 1 0.9990 0.9934 0.3319 1
O O13 1 0.0627 0.4508 0.2831 1
O O14 1 0.0650 0.8369 0.6419 1
O O15 1 0.1487 0.3353 0.5624 1
O O16 1 0.1577 0.2134 0.8007 1
O O17 1 0.1932 0.8651 0.4124 1
O O18 1 0.2020 0.1651 0.2858 1
O O19 1 0.2723 0.5821 0.9447 1
O O20 1 0.2878 0.7047 0.6558 1
O O21 1 0.3526 0.9224 0.1817 1
O O22 1 0.4076 0.6890 0.3515 1
O O23 1 0.4651 0.0691 0.7782 1
O O24 1 0.5535 0.6418 0.8248 1
O O25 1 0.5780 0.2798 0.4506 1
O O26 1 0.6466 0.5566 0.3474 1
O O27 1 0.6670 0.8074 0.2208 1
O O28 1 0.7181 0.4244 0.8766 1
O O29 1 0.7693 0.9346 0.5756 1
O O30 1 0.8126 0.6652 0.7275 1
O O31 1 0.8196 0.0711 0.1579 1
O O32 1 0.8738 0.1904 0.9122 1
O O33 1 0.9145 0.3639 0.6932 1
O O34 1 0.9394 0.7899 0.0863 1
] | 0.667 | 0.124 | 0.2467 | 0.1093 |
MP | Ba3Li2V2Cl4O7 | data_[Ba12Li8V8Cl16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3419]
_cell_length_b [5.8821]
_cell_length_c [14.6087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Li2V2Cl4O7]
_chemical_formula_sum '[Ba12 Li8 V8 Cl16 O28]'
_cell_volume [1404.1859]
_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 0.1341 0.0000 0.2802 1
Ba Ba1 4 0.1358 0.0000 0.7260 1
Ba Ba2 2 0.0000 0.5000 0.0000 1
Ba Ba3 2 0.0000 0.5000 0.5000 1
Li Li4 4 0.1980 0.5000 0.8833 1
Li Li5 4 0.2500 0.2500 0.5000 1
V V6 4 0.0038 0.5000 0.7483 1
V V7 4 0.1887 0.5000 0.1272 1
Cl Cl8 4 0.0018 0.0000 0.1158 1
Cl Cl9 4 0.1172 0.0000 0.5013 1
Cl Cl10 4 0.1853 0.5000 0.3802 1
Cl Cl11 4 0.1893 0.5000 0.6204 1
O O12 8 0.0027 0.2669 0.6772 1
O O13 8 0.2416 0.2642 0.1657 1
O O14 4 0.0871 0.5000 0.1788 1
O O15 4 0.0884 0.5000 0.8181 1
O O16 4 0.1695 0.5000 0.0125 1
] | 3.15 | 0.01 | 0.5598 | 0.0152 |
MP | Sr(AlS2)2 | data_[Sr32Al64S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [12.2277]
_cell_length_b [20.6360]
_cell_length_c [21.2235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Sr(AlS2)2]
_chemical_formula_sum '[Sr32 Al64 S128]'
_cell_volume [5355.3207]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 16 0.0000 0.0000 0.2513 1
Sr Sr1 8 0.0000 0.0000 0.0000 1
Sr Sr2 8 0.0000 0.0000 0.5000 1
Al Al3 32 0.0033 0.1381 0.1254 1
Al Al4 32 0.0408 0.1778 0.6249 1
S S5 32 0.1104 0.0503 0.8743 1
S S6 32 0.1158 0.2211 0.8743 1
S S7 32 0.1242 0.1253 0.0444 1
S S8 32 0.1244 0.1250 0.7060 1
] | 3.64 | 0.0 | 0.5947 | 0.0 |
MP | Ba3Al2(Sb2O7)3 | data_[Ba6Al4Sb12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.3651]
_cell_length_b [5.2279]
_cell_length_c [14.8205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ba3Al2(Sb2O7)3]
_chemical_formula_sum '[Ba6 Al4 Sb12 O42]'
_cell_volume [1083.8268]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1606 0.3075 0.8829 1
Ba Ba1 2 0.0000 0.5667 0.5000 1
Al Al2 4 0.2213 0.1242 0.3366 1
Sb Sb3 4 0.1011 0.1739 0.1048 1
Sb Sb4 4 0.1260 0.6700 0.2224 1
Sb Sb5 4 0.2114 0.1329 0.5751 1
O O6 4 0.0239 0.8834 0.1425 1
O O7 4 0.0446 0.3623 0.2110 1
O O8 4 0.0895 0.9922 0.5426 1
O O9 4 0.1470 0.8222 0.3548 1
O O10 4 0.1697 0.4569 0.6207 1
O O11 4 0.1720 0.5118 0.1178 1
O O12 4 0.1784 0.0354 0.0270 1
O O13 4 0.2029 0.0010 0.2144 1
O O14 4 0.2114 0.3005 0.4491 1
O O15 4 0.2426 0.4546 0.2987 1
O O16 2 0.0000 0.3089 0.0000 1
] | 1.358 | 0.223 | 0.3734 | 0.1689 |
MP | Cs3Li2Cl5 | data_[Cs6Li4Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.2462]
_cell_length_b [24.5773]
_cell_length_c [4.2438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.8227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cs3Li2Cl5]
_chemical_formula_sum '[Cs6 Li4 Cl10]'
_cell_volume [612.8103]
_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 4 0.4911 0.1246 0.7502 1
Cs Cs1 2 0.4977 0.5000 0.2666 1
Li Li2 4 0.4508 0.2824 0.7027 1
Cl Cl3 4 0.0525 0.2604 0.3048 1
Cl Cl4 4 0.4941 0.3779 0.7479 1
Cl Cl5 2 0.4955 0.0000 0.2516 1
] | 5.089 | 0.027 | 0.6776 | 0.0335 |
MP | Li3CuO3 | data_[Li12Cu4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.7959]
_cell_length_b [8.7959]
_cell_length_c [3.6296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Li3CuO3]
_chemical_formula_sum '[Li12 Cu4 O12]'
_cell_volume [280.8096]
_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 0.1030 0.3585 0.5000 1
Li Li1 4 0.1653 0.1653 0.0000 1
Cu Cu2 4 0.1136 0.8864 0.5000 1
O O3 8 0.1129 0.6771 0.5000 1
O O4 4 0.1010 0.1010 0.5000 1
] | 1.178 | 0.0 | 0.3455 | 0.0 |
MP | NaCr(WO4)2 | data_[Na2Cr2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
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 [9.9799]
_cell_length_b [5.8062]
_cell_length_c [5.0842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NaCr(WO4)2]
_chemical_formula_sum '[Na2 Cr2 W4 O16]'
_cell_volume [294.5755]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.5000 0.3132 0.2500 1
Cr Cr1 2 0.0000 0.3522 0.2500 1
W W2 4 0.2338 0.1747 0.7632 1
O O3 4 0.1069 0.3789 0.5911 1
O O4 4 0.1235 0.1241 0.0796 1
O O5 4 0.3280 0.0915 0.4499 1
O O6 4 0.3531 0.3761 0.8804 1
] | 2.267 | 0.007 | 0.4832 | 0.0115 |
MP | Li3Mn3TeO8 | data_[Li12Mn12Te4O32]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8123]
_cell_length_b [6.3683]
_cell_length_c [10.4253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Mn3TeO8]
_chemical_formula_sum '[Li12 Mn12 Te4 O32]'
_cell_volume [681.3154]
_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 0.2365 0.0214 0.2383 1
Li Li1 4 0.0000 0.2472 0.2500 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
Mn Mn3 4 0.0000 0.5000 0.0000 1
Mn Mn4 4 0.2500 0.2500 0.0000 1
Te Te5 4 0.2500 0.2500 0.5000 1
O O6 8 0.1064 0.2213 0.1036 1
O O7 8 0.1322 0.0314 0.3926 1
O O8 8 0.1422 0.4685 0.3873 1
O O9 8 0.1448 0.2593 0.6209 1
] | 0.723 | 0.044 | 0.2594 | 0.0492 |
MP | Sr3CdO4 | data_[Sr3Cd1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.1097]
_cell_length_b [5.1097]
_cell_length_c [5.1097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Sr3CdO4]
_chemical_formula_sum '[Sr3 Cd1 O4]'
_cell_volume [133.4124]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.5000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
O O3 1 0.5000 0.5000 0.5000 1
] | 0.541 | 0.019 | 0.2159 | 0.0254 |
MP | Li5Nb2Co3O10 | data_[Li5Nb2Co3O10]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2099]
_cell_length_b [5.3063]
_cell_length_c [7.8762]
_cell_angle_alpha [102.0307]
_cell_angle_beta [109.0635]
_cell_angle_gamma [99.9239]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Nb2Co3O10]
_chemical_formula_sum '[Li5 Nb2 Co3 O10]'
_cell_volume [194.3513]
_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 0.1781 0.5021 0.4037 1
Li Li1 2 0.3742 0.4884 0.7983 1
Li Li2 1 0.0000 0.0000 0.5000 1
Nb Nb3 2 0.4003 0.0118 0.2885 1
Co Co4 2 0.1842 0.0051 0.9110 1
Co Co5 1 0.0000 0.5000 0.0000 1
O O6 2 0.0230 0.7556 0.2478 1
O O7 2 0.2105 0.2673 0.1646 1
O O8 2 0.2241 0.7643 0.6581 1
O O9 2 0.4048 0.2155 0.5430 1
O O10 2 0.4082 0.7576 0.0609 1
] | 0.864 | 0.093 | 0.289 | 0.0879 |
MP | RbSbS(O2F)2 | data_[Rb4Sb4S4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.7609]
_cell_length_b [11.6375]
_cell_length_c [5.4175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [RbSbS(O2F)2]
_chemical_formula_sum '[Rb4 Sb4 S4 O16 F8]'
_cell_volume [615.3807]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0159 0.6594 0.2417 1
Sb Sb1 4 0.1712 0.0835 0.2573 1
S S2 4 0.2011 0.8663 0.7008 1
O O3 4 0.0817 0.8350 0.8546 1
O O4 4 0.1457 0.9224 0.4655 1
O O5 4 0.2013 0.4406 0.3287 1
O O6 4 0.2272 0.2587 0.1062 1
F F7 4 0.1276 0.5612 0.7874 1
F F8 4 0.1797 0.1588 0.5817 1
] | 4.687 | 0.0 | 0.657 | 0.0 |
MP | KCdCl3 | data_[K4Cd4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0136]
_cell_length_b [4.0697]
_cell_length_c [14.9068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KCdCl3]
_chemical_formula_sum '[K4 Cd4 Cl12]'
_cell_volume [546.8257]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0722 0.7500 0.3216 1
Cd Cd1 4 0.1714 0.2500 0.0545 1
Cl Cl2 4 0.0192 0.2500 0.8991 1
Cl Cl3 4 0.1664 0.2500 0.4899 1
Cl Cl4 4 0.2088 0.7500 0.7093 1
] | 3.51 | 0.0 | 0.5859 | 0.0 |
MP | Na6Sn2O7 | data_[Na24Sn8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4877]
_cell_length_b [6.6289]
_cell_length_c [11.0500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na6Sn2O7]
_chemical_formula_sum '[Na24 Sn8 O28]'
_cell_volume [821.7011]
_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 0.0695 0.1455 0.0966 1
Na Na1 8 0.0719 0.3980 0.6221 1
Na Na2 8 0.2014 0.1267 0.8805 1
Sn Sn3 8 0.1772 0.3530 0.3737 1
O O4 8 0.1270 0.4039 0.9586 1
O O5 8 0.1426 0.1386 0.5035 1
O O6 8 0.2362 0.1577 0.2585 1
O O7 4 0.0000 0.3439 0.2500 1
] | 1.601 | 0.074 | 0.4072 | 0.0737 |
MP | CaSn2S5 | data_[Ca4Sn8S20]
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 [Pbam]
_cell_length_a [9.5319]
_cell_length_b [10.8651]
_cell_length_c [7.5043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [CaSn2S5]
_chemical_formula_sum '[Ca4 Sn8 S20]'
_cell_volume [777.1825]
_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 0.1296 0.6715 0.5000 1
Sn Sn1 4 0.0000 0.0000 0.2641 1
Sn Sn2 4 0.1057 0.3523 0.0000 1
S S3 8 0.1145 0.2136 0.2729 1
S S4 4 0.0000 0.5000 0.2267 1
S S5 4 0.1401 0.9012 0.0000 1
S S6 4 0.1799 0.9382 0.5000 1
] | 0.817 | 0.085 | 0.2795 | 0.082 |
MP | Bi4Te7Pb | data_[Bi4Te7Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4749]
_cell_length_b [4.4749]
_cell_length_c [24.6641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Bi4Te7Pb]
_chemical_formula_sum '[Bi4 Te7 Pb1]'
_cell_volume [427.7248]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.3333 0.6667 0.8362 1
Bi Bi1 2 0.3333 0.6667 0.5823 1
Te Te2 2 0.0000 0.0000 0.2328 1
Te Te3 2 0.3333 0.6667 0.0809 1
Te Te4 2 0.3333 0.6667 0.3486 1
Te Te5 1 0.0000 0.0000 0.5000 1
Pb Pb6 1 0.0000 0.0000 0.0000 1
] | 0.422 | 0.001 | 0.1831 | 0.0024 |
MP | Ga2(MoO4)3 | data_[Ga16Mo24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.0758]
_cell_length_b [9.3934]
_cell_length_c [16.0576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ga2(MoO4)3]
_chemical_formula_sum '[Ga16 Mo24 O96]'
_cell_volume [2293.6588]
_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 4 0.0720 0.0316 0.1857 1
Ga Ga1 4 0.1835 0.0308 0.5631 1
Ga Ga2 4 0.3153 0.5275 0.4316 1
Ga Ga3 4 0.4400 0.5342 0.8174 1
Mo Mo4 4 0.0106 0.7498 0.5123 1
Mo Mo5 4 0.1205 0.1152 0.7669 1
Mo Mo6 4 0.2359 0.6170 0.8766 1
Mo Mo7 4 0.2769 0.1262 0.1289 1
Mo Mo8 4 0.3707 0.6224 0.2251 1
Mo Mo9 4 0.4868 0.2492 0.9876 1
O O10 4 0.0021 0.1626 0.0901 1
O O11 4 0.0284 0.0139 0.7744 1
O O12 4 0.0377 0.6234 0.6002 1
O O13 4 0.0912 0.1660 0.4929 1
O O14 4 0.0968 0.6221 0.0298 1
O O15 4 0.0993 0.1967 0.2650 1
O O16 4 0.1427 0.0662 0.6687 1
O O17 4 0.1479 0.5978 0.7743 1
O O18 4 0.1775 0.0741 0.1470 1
O O19 4 0.2148 0.0846 0.8614 1
O O20 4 0.2188 0.5026 0.9587 1
O O21 4 0.2408 0.6999 0.4099 1
O O22 4 0.2694 0.1869 0.6029 1
O O23 4 0.2751 0.6034 0.1292 1
O O24 4 0.2894 0.0236 0.0397 1
O O25 4 0.3381 0.5684 0.8626 1
O O26 4 0.3429 0.5734 0.3198 1
O O27 4 0.3673 0.1026 0.2295 1
O O28 4 0.3894 0.1444 0.9473 1
O O29 4 0.4010 0.6920 0.7317 1
O O30 4 0.4179 0.6410 0.5002 1
O O31 4 0.4576 0.5072 0.2189 1
O O32 4 0.4828 0.1124 0.4097 1
O O33 4 0.4927 0.1795 0.5932 1
] | 3.667 | 0.0 | 0.5965 | 0.0 |
MP | Li2Fe3SnO8 | data_[Li4Fe6Sn2O16]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3492]
_cell_length_b [6.0780]
_cell_length_c [6.1627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6841]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Fe3SnO8]
_chemical_formula_sum '[Li4 Fe6 Sn2 O16]'
_cell_volume [318.7615]
_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 0.1266 0.0000 0.3655 1
Fe Fe1 4 0.2500 0.2500 0.0000 1
Fe Fe2 2 0.0000 0.5000 0.0000 1
Sn Sn3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0102 0.2707 0.7644 1
O O5 4 0.2239 0.5000 0.2037 1
O O6 4 0.2428 0.5000 0.7723 1
] | 0.17 | 0.024 | 0.096 | 0.0305 |
MP | HfMg30CuO32 | data_[Hf1Mg30Cu1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5838]
_cell_length_b [8.5838]
_cell_length_c [8.6263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HfMg30CuO32]
_chemical_formula_sum '[Hf1 Mg30 Cu1 O32]'
_cell_volume [635.6039]
_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
[
Hf Hf0 1 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.2540 0.2395 1
Mg Mg2 8 0.2508 0.5000 0.2475 1
Mg Mg3 4 0.2490 0.2490 0.0000 1
Mg Mg4 4 0.2562 0.2562 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Cu Cu9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2492 0.2492 0.2508 1
O O11 4 0.0000 0.2458 0.5000 1
O O12 4 0.0000 0.2647 0.0000 1
O O13 4 0.0000 0.5000 0.2544 1
O O14 4 0.2494 0.5000 0.5000 1
O O15 4 0.2523 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2637 1
O O17 2 0.5000 0.5000 0.2514 1
] | 0.012 | 0.088 | 0.0122 | 0.0842 |
MP | FeO | data_[Fe40O40]
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 [P1]
_cell_length_a [9.9449]
_cell_length_b [10.4574]
_cell_length_c [10.6591]
_cell_angle_alpha [81.2191]
_cell_angle_beta [87.5744]
_cell_angle_gamma [86.2931]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeO]
_chemical_formula_sum '[Fe40 O40]'
_cell_volume [1092.6375]
_cell_formula_units_Z [40]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0281 0.3926 0.6192 1
Fe Fe1 1 0.0512 0.7304 0.8820 1
Fe Fe2 1 0.0702 0.4335 0.8950 1
Fe Fe3 1 0.0920 0.2322 0.3986 1
Fe Fe4 1 0.1064 0.1443 0.1150 1
Fe Fe5 1 0.1172 0.5316 0.3162 1
Fe Fe6 1 0.1505 0.0191 0.8400 1
Fe Fe7 1 0.1558 0.8943 0.4163 1
Fe Fe8 1 0.1763 0.8452 0.1211 1
Fe Fe9 1 0.2646 0.8107 0.6497 1
Fe Fe10 1 0.2781 0.5516 0.5701 1
Fe Fe11 1 0.2878 0.0618 0.5647 1
Fe Fe12 1 0.3080 0.2457 0.8455 1
Fe Fe13 1 0.3306 0.3296 0.1403 1
Fe Fe14 1 0.3415 0.5181 0.8355 1
Fe Fe15 1 0.3564 0.3072 0.4579 1
Fe Fe16 1 0.3962 0.6435 0.1345 1
Fe Fe17 1 0.4230 0.8024 0.8734 1
Fe Fe18 1 0.4279 0.0163 0.0600 1
Fe Fe19 1 0.4458 0.0888 0.3173 1
Fe Fe20 1 0.5068 0.7916 0.4182 1
Fe Fe21 1 0.5368 0.4931 0.3473 1
Fe Fe22 1 0.5383 0.0797 0.6770 1
Fe Fe23 1 0.5591 0.4197 0.6854 1
Fe Fe24 1 0.5749 0.4591 0.9977 1
Fe Fe25 1 0.5936 0.6959 0.6778 1
Fe Fe26 1 0.6418 0.8165 0.1730 1
Fe Fe27 1 0.6685 0.1457 0.1369 1
Fe Fe28 1 0.6997 0.2102 0.4752 1
Fe Fe29 1 0.7731 0.9035 0.7292 1
Fe Fe30 1 0.7750 0.6158 0.8876 1
Fe Fe31 1 0.7890 0.5837 0.4033 1
Fe Fe32 1 0.8344 0.3543 0.2383 1
Fe Fe33 1 0.8381 0.1871 0.7155 1
Fe Fe34 1 0.8426 0.9424 0.9979 1
Fe Fe35 1 0.8648 0.2624 0.9574 1
Fe Fe36 1 0.8985 0.6647 0.1247 1
Fe Fe37 1 0.9199 0.0489 0.2825 1
Fe Fe38 1 0.9721 0.6912 0.6015 1
Fe Fe39 1 0.9900 0.0362 0.5760 1
O O40 1 0.0004 0.8129 0.0428 1
O O41 1 0.0977 0.9614 0.2452 1
O O42 1 0.1523 0.7170 0.5263 1
O O43 1 0.1695 0.4465 0.7197 1
O O44 1 0.1715 0.4094 0.4670 1
O O45 1 0.2142 0.6498 0.1953 1
O O46 1 0.2158 0.8243 0.8281 1
O O47 1 0.2370 0.0881 0.9855 1
O O48 1 0.2571 0.3779 0.9634 1
O O49 1 0.2763 0.2244 0.3166 1
O O50 1 0.3250 0.1134 0.7306 1
O O51 1 0.3525 0.9037 0.4845 1
O O52 1 0.3769 0.8369 0.0593 1
O O53 1 0.3950 0.6492 0.6897 1
O O54 1 0.4377 0.6129 0.9597 1
O O55 1 0.4465 0.4474 0.5241 1
O O56 1 0.4643 0.1743 0.1267 1
O O57 1 0.4653 0.4574 0.1792 1
O O58 1 0.4834 0.1499 0.4881 1
O O59 1 0.5171 0.6830 0.2626 1
O O60 1 0.5550 0.9360 0.2774 1
O O61 1 0.5701 0.8777 0.7472 1
O O62 1 0.6490 0.2403 0.6690 1
O O63 1 0.6504 0.5184 0.8039 1
O O64 1 0.6512 0.9827 0.0409 1
O O65 1 0.6529 0.6718 0.5049 1
O O66 1 0.7183 0.4145 0.3886 1
O O67 1 0.7293 0.3394 0.0641 1
O O68 1 0.7352 0.7268 0.0295 1
O O69 1 0.7662 0.1692 0.3000 1
O O70 1 0.7873 0.0320 0.5785 1
O O71 1 0.8026 0.7399 0.2679 1
O O72 1 0.8930 0.7430 0.7567 1
O O73 1 0.9101 0.0990 0.0662 1
O O74 1 0.9191 0.5409 0.5361 1
O O75 1 0.9358 0.5131 0.2557 1
O O76 1 0.9370 0.3350 0.7935 1
O O77 1 0.9620 0.5686 0.9739 1
O O78 1 0.9626 0.0270 0.7784 1
O O79 1 0.9662 0.2451 0.5494 1
] | 0.291 | 0.278 | 0.1417 | 0.1978 |
MP | Ag2SnSe3 | data_[Ag32Sn16Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.5175]
_cell_length_b [12.9747]
_cell_length_c [28.5216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ag2SnSe3]
_chemical_formula_sum '[Ag32 Sn16 Se48]'
_cell_volume [2770.7725]
_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
[
Ag Ag0 4 0.0049 0.4188 0.7645 1
Ag Ag1 4 0.0065 0.0904 0.7644 1
Ag Ag2 4 0.1310 0.2444 0.6395 1
Ag Ag3 4 0.1444 0.0820 0.1402 1
Ag Ag4 4 0.2692 0.4157 0.5144 1
Ag Ag5 4 0.2721 0.2477 0.0146 1
Ag Ag6 4 0.3791 0.2533 0.3903 1
Ag Ag7 4 0.3820 0.0897 0.8896 1
Sn Sn8 4 0.0157 0.2574 0.2691 1
Sn Sn9 4 0.1389 0.4248 0.1437 1
Sn Sn10 4 0.2492 0.0818 0.5190 1
Sn Sn11 4 0.3729 0.4153 0.8937 1
Se Se12 4 0.1012 0.4160 0.0487 1
Se Se13 4 0.1091 0.0848 0.0470 1
Se Se14 4 0.1127 0.2495 0.5467 1
Se Se15 4 0.2212 0.2529 0.9221 1
Se Se16 4 0.2235 0.0816 0.4239 1
Se Se17 4 0.2242 0.4206 0.4215 1
Se Se18 4 0.3479 0.2465 0.2976 1
Se Se19 4 0.3486 0.0842 0.7963 1
Se Se20 4 0.3573 0.4151 0.7987 1
Se Se21 4 0.4728 0.4210 0.1716 1
Se Se22 4 0.4821 0.2470 0.6739 1
Se Se23 4 0.4857 0.0868 0.1719 1
] | 0.059 | 0.004 | 0.0429 | 0.0073 |
MP | LiFeB2O5 | data_[Li8Fe8B16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2493]
_cell_length_b [10.4259]
_cell_length_c [9.7842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFeB2O5]
_chemical_formula_sum '[Li8 Fe8 B16 O40]'
_cell_volume [905.1957]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1611 0.7500 1
Li Li1 4 0.0000 0.3788 0.2500 1
Fe Fe2 8 0.1976 0.1551 0.1511 1
B B3 8 0.0688 0.3318 0.5254 1
B B4 8 0.2331 0.0057 0.9054 1
O O5 8 0.0509 0.2831 0.1095 1
O O6 8 0.1107 0.2943 0.6750 1
O O7 8 0.1451 0.4280 0.4875 1
O O8 8 0.1595 0.0148 0.2465 1
O O9 8 0.1874 0.1063 0.9614 1
] | 2.804 | 0.044 | 0.5323 | 0.0492 |
MP | Li3V4O5F7 | data_[Li3V4O5F7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7735]
_cell_length_b [5.8636]
_cell_length_c [6.1736]
_cell_angle_alpha [100.2641]
_cell_angle_beta [98.1805]
_cell_angle_gamma [98.0808]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3V4O5F7]
_chemical_formula_sum '[Li3 V4 O5 F7]'
_cell_volume [200.5867]
_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 0.1338 0.5898 0.3210 1
Li Li1 1 0.5926 0.3250 0.1411 1
Li Li2 1 0.6639 0.8515 0.3766 1
V V3 1 0.0218 0.9933 0.9861 1
V V4 1 0.2994 0.1454 0.6271 1
V V5 1 0.3813 0.6916 0.8590 1
V V6 1 0.8491 0.3947 0.6626 1
O O7 1 0.0275 0.6834 0.8909 1
O O8 1 0.1752 0.4363 0.5991 1
O O9 1 0.3350 0.0577 0.9362 1
O O10 1 0.5912 0.4242 0.7980 1
O O11 1 0.9504 0.1012 0.7108 1
F F12 1 0.1141 0.9602 0.3147 1
F F13 1 0.3915 0.5794 0.1544 1
F F14 1 0.4363 0.8307 0.5863 1
F F15 1 0.5889 0.1797 0.4196 1
F F16 1 0.6943 0.8716 0.0449 1
F F17 1 0.8096 0.5977 0.4429 1
F F18 1 0.9440 0.2868 0.1285 1
] | 1.21 | 0.098 | 0.3507 | 0.0914 |
MP | Ba3MgTiWO9 | data_[Ba6Mg2Ti2W2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.8709]
_cell_length_b [5.8709]
_cell_length_c [14.4162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ba3MgTiWO9]
_chemical_formula_sum '[Ba6 Mg2 Ti2 W2 O18]'
_cell_volume [430.3187]
_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 0.0000 0.0000 0.2539 1
Ba Ba1 2 0.3333 0.6667 0.0932 1
Ba Ba2 2 0.3333 0.6667 0.4024 1
Mg Mg3 2 0.0000 0.0000 0.4976 1
Ti Ti4 2 0.3333 0.6667 0.8579 1
W W5 2 0.3333 0.6667 0.6568 1
O O6 6 0.0332 0.5166 0.7457 1
O O7 6 0.1713 0.3426 0.9149 1
O O8 6 0.1728 0.3455 0.5855 1
] | 3.083 | 0.006 | 0.5547 | 0.0101 |
MP | YN | data_[Y4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.2960]
_cell_length_b [5.2960]
_cell_length_c [5.2960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YN]
_chemical_formula_sum '[Y4 N4]'
_cell_volume [148.5390]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.0000 1
N N1 4 0.2500 0.2500 0.7500 1
] | 2.069 | 0.248 | 0.4627 | 0.1824 |
MP | Na3SiTe3 | data_[Na12Si4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8928]
_cell_length_b [12.8972]
_cell_length_c [9.0184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3SiTe3]
_chemical_formula_sum '[Na12 Si4 Te12]'
_cell_volume [892.3387]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0291 0.7291 0.7764 1
Na Na1 4 0.2735 0.0578 0.4735 1
Na Na2 4 0.4939 0.1519 0.9792 1
Si Si3 4 0.1465 0.0092 0.0325 1
Te Te4 4 0.1509 0.5255 0.2584 1
Te Te5 4 0.2497 0.1927 0.1360 1
Te Te6 4 0.3351 0.6230 0.7595 1
] | 1.94 | 0.0 | 0.4484 | 0.0 |
MP | Li3AlFeO4 | data_[Li48Al16Fe16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [10.7023]
_cell_length_b [10.7023]
_cell_length_c [13.6513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Li3AlFeO4]
_chemical_formula_sum '[Li48 Al16 Fe16 O64]'
_cell_volume [1563.6149]
_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 0.0052 0.3544 0.6802 1
Li Li1 16 0.0085 0.3589 0.9492 1
Li Li2 16 0.0104 0.1664 0.0603 1
Al Al3 16 0.0167 0.1817 0.8193 1
Fe Fe4 16 0.2368 0.2618 0.5614 1
O O5 16 0.0652 0.3418 0.5435 1
O O6 16 0.0724 0.3271 0.3209 1
O O7 16 0.0809 0.3377 0.8142 1
O O8 16 0.0967 0.8394 0.1784 1
] | 2.503 | 0.027 | 0.5058 | 0.0335 |
MP | KB6S4(Cl3O4)2 | data_[K4B24S16Cl24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
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 [9.8427]
_cell_length_b [20.7325]
_cell_length_c [10.5440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KB6S4(Cl3O4)2]
_chemical_formula_sum '[K4 B24 S16 Cl24 O32]'
_cell_volume [2114.7472]
_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 0.1489 0.6546 0.1453 1
B B1 4 0.3416 0.0225 0.0307 1
B B2 4 0.3673 0.0022 0.8717 1
B B3 4 0.3789 0.5593 0.4924 1
B B4 4 0.4412 0.0749 0.9466 1
B B5 4 0.4608 0.5251 0.6431 1
B B6 4 0.4990 0.0576 0.1144 1
S S7 4 0.0581 0.5986 0.7570 1
S S8 4 0.1189 0.2271 0.1138 1
S S9 4 0.2499 0.0868 0.4496 1
S S10 4 0.4047 0.7207 0.8801 1
Cl Cl11 4 0.1764 0.0457 0.0638 1
Cl Cl12 4 0.2269 0.0022 0.7344 1
Cl Cl13 4 0.2511 0.6221 0.4821 1
Cl Cl14 4 0.3824 0.1538 0.8923 1
Cl Cl15 4 0.4213 0.5509 0.7948 1
Cl Cl16 4 0.4995 0.1183 0.2363 1
O O17 4 0.0084 0.2455 0.5193 1
O O18 4 0.0188 0.1561 0.7900 1
O O19 4 0.0787 0.1918 0.2197 1
O O20 4 0.1030 0.0746 0.4075 1
O O21 4 0.1070 0.5944 0.8956 1
O O22 4 0.2885 0.1493 0.5065 1
O O23 4 0.2935 0.7349 0.7725 1
O O24 4 0.3645 0.6962 0.9965 1
] | 1.754 | 0.565 | 0.4266 | 0.3203 |
MP | Fe2P3(O3F)3 | data_[Fe12P18O54F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [P6_3/m]
_cell_length_a [14.6323]
_cell_length_b [14.6323]
_cell_length_c [7.4752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Fe2P3(O3F)3]
_chemical_formula_sum '[Fe12 P18 O54 F18]'
_cell_volume [1386.0497]
_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
[
Fe Fe0 12 0.0265 0.6742 0.0473 1
P P1 6 0.1044 0.5618 0.7500 1
P P2 6 0.1162 0.8713 0.7500 1
P P3 6 0.1709 0.4322 0.2500 1
O O4 12 0.0789 0.8071 0.5786 1
O O5 12 0.1043 0.6178 0.5788 1
O O6 12 0.1067 0.4046 0.0791 1
O O7 6 0.0175 0.4438 0.7500 1
O O8 6 0.0509 0.2870 0.7500 1
O O9 6 0.1410 0.7499 0.2500 1
F F10 6 0.0562 0.1226 0.7500 1
F F11 6 0.2110 0.5611 0.7500 1
F F12 6 0.2420 0.5542 0.2500 1
] | 2.503 | 0.0 | 0.5058 | 0.0 |
MP | LiVF6 | data_[Li2V2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0443]
_cell_length_b [8.6372]
_cell_length_c [5.1667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiVF6]
_chemical_formula_sum '[Li2 V2 F12]'
_cell_volume [211.0378]
_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 0.1045 0.8216 0.0430 1
V V1 2 0.2437 0.5035 0.5080 1
F F2 2 0.1202 0.0107 0.7172 1
F F3 2 0.1539 0.3569 0.7154 1
F F4 2 0.1958 0.6503 0.7361 1
F F5 2 0.2802 0.3557 0.2685 1
F F6 2 0.3247 0.6549 0.3013 1
F F7 2 0.3825 0.9789 0.2882 1
] | 3.164 | 0.046 | 0.5609 | 0.0509 |
MP | Ba3Te3(BrO4)2 | data_[Ba12Te12Br8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8505]
_cell_length_b [6.0572]
_cell_length_c [18.4777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3Te3(BrO4)2]
_chemical_formula_sum '[Ba12 Te12 Br8 O32]'
_cell_volume [1438.2641]
_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 0.0416 0.2500 0.3030 1
Ba Ba1 4 0.1278 0.7500 0.4845 1
Ba Ba2 4 0.1425 0.7500 0.9179 1
Te Te3 4 0.0431 0.7500 0.1573 1
Te Te4 4 0.1294 0.2500 0.6073 1
Te Te5 4 0.2466 0.7500 0.2983 1
Br Br6 4 0.0980 0.2500 0.9980 1
Br Br7 4 0.2474 0.7500 0.6847 1
O O8 8 0.0340 0.0175 0.5883 1
O O9 8 0.0431 0.0129 0.8195 1
O O10 8 0.2114 0.5203 0.3617 1
O O11 4 0.1026 0.7500 0.2569 1
O O12 4 0.1989 0.2500 0.5179 1
] | 3.296 | 0.0 | 0.5707 | 0.0 |
MP | SrMg30CuO32 | data_[Sr1Mg30Cu1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6278]
_cell_length_b [8.6278]
_cell_length_c [8.5326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrMg30CuO32]
_chemical_formula_sum '[Sr1 Mg30 Cu1 O32]'
_cell_volume [635.1539]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.2564 0.2439 1
Mg Mg2 8 0.2505 0.5000 0.2492 1
Mg Mg3 4 0.2495 0.2495 0.0000 1
Mg Mg4 4 0.2550 0.2550 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Cu Cu9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2490 0.2490 0.2504 1
O O11 4 0.0000 0.2610 0.0000 1
O O12 4 0.0000 0.2693 0.5000 1
O O13 4 0.0000 0.5000 0.2476 1
O O14 4 0.2516 0.5000 0.0000 1
O O15 4 0.2536 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2261 1
O O17 2 0.5000 0.5000 0.2495 1
] | 0.572 | 0.048 | 0.2238 | 0.0526 |
MP | K2RbGdCl6 | data_[K8Rb4Gd4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5307]
_cell_length_b [11.5307]
_cell_length_c [11.5307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2RbGdCl6]
_chemical_formula_sum '[K8 Rb4 Gd4 Cl24]'
_cell_volume [1533.0814]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Gd Gd2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2310 1
] | 3.231 | 0.095 | 0.5659 | 0.0893 |
MP | VPO5 | data_[V8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [9.3761]
_cell_length_b [9.3761]
_cell_length_c [8.7459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [VPO5]
_chemical_formula_sum '[V8 P8 O40]'
_cell_volume [768.8649]
_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
[
V V0 8 0.0862 0.2503 0.0000 1
P P1 4 0.0000 0.0000 0.2500 1
P P2 4 0.0000 0.5000 0.2500 1
O O3 16 0.0044 0.6351 0.1499 1
O O4 16 0.0886 0.1025 0.1499 1
O O5 8 0.1944 0.2522 0.5000 1
] | 2.012 | 0.002 | 0.4565 | 0.0042 |
MP | InH8C4NO10 | data_[In3H24C12N3O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [9.1023]
_cell_length_b [9.1023]
_cell_length_c [11.6533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [InH8C4NO10]
_chemical_formula_sum '[In3 H24 C12 N3 O30]'
_cell_volume [836.1443]
_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
[
In In0 3 0.0000 0.5000 0.6667 1
H H1 12 0.0253 0.1028 0.2815 1
H H2 12 0.0991 0.3568 0.1784 1
C C3 6 0.2133 0.4265 0.5000 1
C C4 6 0.3115 0.6230 0.5000 1
N N5 3 0.0000 0.0000 0.0000 1
O O6 12 0.0816 0.3505 0.5616 1
O O7 12 0.2448 0.5500 0.7783 1
O O8 6 0.0000 0.2431 0.1667 1
] | 3.567 | 0.028 | 0.5898 | 0.0345 |
MP | SnICl | data_[Sn4I4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0147]
_cell_length_b [4.4320]
_cell_length_c [10.5102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnICl]
_chemical_formula_sum '[Sn4 I4 Cl4]'
_cell_volume [419.9129]
_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 0.1345 0.7500 0.6453 1
I I1 4 0.0172 0.2500 0.8245 1
Cl Cl2 4 0.1372 0.2500 0.4469 1
] | 2.512 | 0.0 | 0.5067 | 0.0 |
MP | SrCdB2O5 | data_[Sr8Cd8B16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.7290]
_cell_length_b [10.3214]
_cell_length_c [11.2664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrCdB2O5]
_chemical_formula_sum '[Sr8 Cd8 B16 O40]'
_cell_volume [887.4911]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1839 0.2500 1
Sr Sr1 4 0.0000 0.3673 0.7500 1
Cd Cd2 8 0.1646 0.0980 0.9432 1
B B3 8 0.0930 0.3635 0.5037 1
B B4 8 0.2280 0.0965 0.6687 1
O O5 8 0.0599 0.3043 0.9763 1
O O6 8 0.1135 0.3830 0.3813 1
O O7 8 0.1219 0.0061 0.1276 1
O O8 8 0.2073 0.1781 0.7599 1
O O9 8 0.2166 0.4041 0.5963 1
] | 3.531 | 0.0 | 0.5873 | 0.0 |
MP | KHO | data_[K2H2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.0540]
_cell_length_b [3.9839]
_cell_length_c [5.7537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KHO]
_chemical_formula_sum '[K2 H2 O2]'
_cell_volume [89.8092]
_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 2 0.1722 0.2582 0.2881 1
H H1 2 0.4304 0.3942 0.9095 1
O O2 2 0.3242 0.2470 0.7748 1
] | 3.619 | 0.0 | 0.5933 | 0.0 |
MP | KNb4AsO13 | data_[K4Nb16As4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.6736]
_cell_length_b [10.5018]
_cell_length_c [10.1974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [KNb4AsO13]
_chemical_formula_sum '[K4 Nb16 As4 O52]'
_cell_volume [1143.0384]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.4402 0.4401 1
Nb Nb1 8 0.1705 0.2731 0.7507 1
Nb Nb2 8 0.1730 0.0007 0.5006 1
As As3 4 0.0000 0.1631 0.2488 1
O O4 8 0.1289 0.2590 0.2514 1
O O5 8 0.1489 0.1581 0.6107 1
O O6 8 0.1496 0.1575 0.8888 1
O O7 8 0.2186 0.4200 0.6137 1
O O8 8 0.2186 0.4210 0.8852 1
O O9 4 0.0000 0.0678 0.1099 1
O O10 4 0.0000 0.0686 0.3893 1
O O11 4 0.0000 0.3405 0.7498 1
] | 2.415 | 0.0 | 0.4976 | 0.0 |
MP | NiBiPO5 | data_[Ni4Bi4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2486]
_cell_length_b [11.3137]
_cell_length_c [7.6103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiBiPO5]
_chemical_formula_sum '[Ni4 Bi4 P4 O20]'
_cell_volume [413.7969]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.4453 0.5790 0.3147 1
Bi Bi1 4 0.0751 0.6014 0.6894 1
P P2 4 0.1931 0.1519 0.4759 1
O O3 4 0.1280 0.6728 0.1155 1
O O4 4 0.2421 0.5252 0.4849 1
O O5 4 0.2747 0.0826 0.6673 1
O O6 4 0.2913 0.0815 0.3391 1
O O7 4 0.3221 0.2217 0.0125 1
] | 3.853 | 0.0 | 0.6086 | 0.0 |
MP | BPBr6 | data_[B4P4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.3428]
_cell_length_b [11.9348]
_cell_length_c [7.6091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BPBr6]
_chemical_formula_sum '[B4 P4 Br24]'
_cell_volume [1211.7112]
_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
[
B B0 4 0.1443 0.7500 0.4366 1
P P1 4 0.1032 0.7500 0.6957 1
Br Br2 8 0.0124 0.6033 0.7658 1
Br Br3 8 0.2233 0.6099 0.4077 1
Br Br4 4 0.0128 0.7500 0.3121 1
Br Br5 4 0.2299 0.7500 0.8787 1
] | 2.725 | 0.0 | 0.5256 | 0.0 |
MP | Ti3(BiO3)4 | data_[Ti6Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8381]
_cell_length_b [3.8381]
_cell_length_c [33.2418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ti3(BiO3)4]
_chemical_formula_sum '[Ti6 Bi8 O24]'
_cell_volume [489.6874]
_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 0.0000 0.0000 0.3722 1
Ti Ti1 2 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0666 1
Bi Bi3 4 0.0000 0.0000 0.2113 1
O O4 8 0.0000 0.5000 0.1154 1
O O5 4 0.0000 0.0000 0.3182 1
O O6 4 0.0000 0.0000 0.4404 1
O O7 4 0.0000 0.5000 0.0000 1
O O8 4 0.0000 0.5000 0.2500 1
] | 1.102 | 0.065 | 0.3328 | 0.0667 |
MP | Tl4PbSe3 | data_[Tl16Pb4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [8.6335]
_cell_length_b [8.6335]
_cell_length_c [13.2499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Tl4PbSe3]
_chemical_formula_sum '[Tl16 Pb4 Se12]'
_cell_volume [987.6009]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 16 0.1188 0.1716 0.9032 1
Pb Pb1 4 0.0000 0.5000 0.2109 1
Se Se2 8 0.1716 0.1716 0.2500 1
Se Se3 4 0.0000 0.5000 0.4936 1
] | 0.281 | 0.0 | 0.1382 | 0.0 |
MP | La(IO3)4 | data_[La4I16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [10.7571]
_cell_length_b [7.7450]
_cell_length_c [14.5366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La(IO3)4]
_chemical_formula_sum '[La4 I16 O48]'
_cell_volume [1135.6239]
_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 0.3188 0.7382 0.3599 1
I I1 4 0.0520 0.1371 0.7701 1
I I2 4 0.1485 0.6655 0.0621 1
I I3 4 0.2966 0.1735 0.0580 1
I I4 4 0.4651 0.2336 0.3611 1
O O5 4 0.0564 0.2140 0.8910 1
O O6 4 0.1040 0.5878 0.3073 1
O O7 4 0.1067 0.0501 0.5929 1
O O8 4 0.1205 0.5727 0.7901 1
O O9 4 0.1819 0.1044 0.1188 1
O O10 4 0.2697 0.7256 0.1817 1
O O11 4 0.2714 0.6029 0.0049 1
O O12 4 0.3291 0.5372 0.5144 1
O O13 4 0.3342 0.1020 0.8204 1
O O14 4 0.3745 0.0346 0.3214 1
O O15 4 0.4503 0.2072 0.1648 1
O O16 4 0.4720 0.2205 0.4908 1
] | 0.014 | 0.049 | 0.0138 | 0.0535 |
MP | K4B10H4O19 | data_[K16B40H16O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.3910]
_cell_length_b [6.9566]
_cell_length_c [13.4751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K4B10H4O19]
_chemical_formula_sum '[K16 B40 H16 O76]'
_cell_volume [1715.4740]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0606 0.1364 0.9333 1
K K1 8 0.2170 0.3950 0.8471 1
B B2 8 0.0358 0.3329 0.3293 1
B B3 8 0.0820 0.1518 0.1896 1
B B4 8 0.1075 0.3834 0.4967 1
B B5 8 0.1294 0.1645 0.6456 1
B B6 8 0.2232 0.4013 0.5984 1
H H7 8 0.0631 0.3447 0.7223 1
H H8 8 0.1718 0.0875 0.3462 1
O O9 8 0.0186 0.1999 0.1319 1
O O10 8 0.0726 0.4507 0.4094 1
O O11 8 0.0874 0.2290 0.5499 1
O O12 8 0.0945 0.2302 0.7324 1
O O13 8 0.0949 0.2115 0.2876 1
O O14 8 0.1350 0.0456 0.1473 1
O O15 8 0.1717 0.4876 0.5299 1
O O16 8 0.2071 0.2405 0.6499 1
O O17 8 0.2092 0.0120 0.3890 1
O O18 4 0.0000 0.4540 0.2500 1
] | 5.12 | 0.0 | 0.6791 | 0.0 |
MP | LiYS2 | data_[Li4Y4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.4495]
_cell_length_b [5.4495]
_cell_length_c [11.1365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiYS2]
_chemical_formula_sum '[Li4 Y4 S8]'
_cell_volume [330.7155]
_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 0.5000 1
Y Y1 4 0.0000 0.0000 0.0000 1
S S2 8 0.0000 0.0000 0.2456 1
] | 2.066 | 0.006 | 0.4623 | 0.0101 |
MP | In4Bi2S9 | data_[In8Bi4S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.3209]
_cell_length_b [3.9778]
_cell_length_c [16.5342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [In4Bi2S9]
_chemical_formula_sum '[In8 Bi4 S18]'
_cell_volume [742.5513]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.1416 0.7500 0.6839 1
In In1 2 0.2658 0.2500 0.9194 1
In In2 2 0.4898 0.2500 0.2122 1
In In3 2 0.4935 0.2500 0.5951 1
Bi Bi4 2 0.1041 0.7500 0.0979 1
Bi Bi5 2 0.1316 0.7500 0.4251 1
S S6 2 0.0870 0.7500 0.9405 1
S S7 2 0.0929 0.2500 0.3157 1
S S8 2 0.1017 0.2500 0.5659 1
S S9 2 0.1466 0.2500 0.7825 1
S S10 2 0.2658 0.2500 0.0779 1
S S11 2 0.3669 0.7500 0.6585 1
S S12 2 0.3738 0.2500 0.4550 1
S S13 2 0.3791 0.7500 0.2581 1
S S14 2 0.4123 0.7500 0.9165 1
] | 1.631 | 0.002 | 0.4111 | 0.0042 |
MP | LiV2(PO4)3 | data_[Li4V8P12O48]
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 [Pbcm]
_cell_length_a [8.7436]
_cell_length_b [8.8673]
_cell_length_c [12.1746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [LiV2(PO4)3]
_chemical_formula_sum '[Li4 V8 P12 O48]'
_cell_volume [943.9319]
_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 0.1803 0.6863 0.2500 1
V V1 8 0.2463 0.0240 0.1044 1
P P2 8 0.3984 0.1269 0.6291 1
P P3 4 0.0296 0.7500 0.0000 1
O O4 8 0.0647 0.1430 0.0733 1
O O5 8 0.1304 0.6655 0.5854 1
O O6 8 0.2939 0.0307 0.5580 1
O O7 8 0.3717 0.2044 0.1225 1
O O8 8 0.4305 0.6007 0.6193 1
O O9 4 0.2113 0.0154 0.2500 1
O O10 4 0.3441 0.0668 0.7500 1
] | 0.66 | 0.078 | 0.2451 | 0.0768 |
MP | K2Tc9O27F11 | data_[K8Tc36O108F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tc 1.9000 1.3500 0.7417
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5645]
_cell_length_b [14.6643]
_cell_length_c [25.7010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Tc9O27F11]
_chemical_formula_sum '[K8 Tc36 O108 F44]'
_cell_volume [3224.2614]
_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 0.2538 0.5507 0.2236 1
K K1 4 0.3145 0.2115 0.9987 1
Tc Tc2 4 0.0085 0.6575 0.8855 1
Tc Tc3 4 0.0362 0.6646 0.6901 1
Tc Tc4 4 0.1836 0.5943 0.5652 1
Tc Tc5 4 0.1946 0.0642 0.3774 1
Tc Tc6 4 0.2597 0.1344 0.2012 1
Tc Tc7 4 0.2810 0.5615 0.4043 1
Tc Tc8 4 0.2940 0.5873 0.0482 1
Tc Tc9 4 0.4213 0.6427 0.8615 1
Tc Tc10 4 0.4492 0.6766 0.6683 1
O O11 4 0.0102 0.6418 0.5434 1
O O12 4 0.0122 0.0853 0.3498 1
O O13 4 0.0308 0.7463 0.8432 1
O O14 4 0.0501 0.0965 0.7655 1
O O15 4 0.0728 0.2054 0.5615 1
O O16 4 0.0888 0.7381 0.2233 1
O O17 4 0.0998 0.0838 0.2259 1
O O18 4 0.1133 0.1995 0.8515 1
O O19 4 0.1240 0.6116 0.4306 1
O O20 4 0.1252 0.6452 0.0335 1
O O21 4 0.1386 0.0949 0.6445 1
O O22 4 0.1815 0.0138 0.0400 1
O O23 4 0.2187 0.1410 0.4271 1
O O24 4 0.2398 0.1388 0.1349 1
O O25 4 0.2713 0.0227 0.5281 1
O O26 4 0.2741 0.2433 0.2244 1
O O27 4 0.3008 0.0457 0.9299 1
O O28 4 0.3157 0.1008 0.3306 1
O O29 4 0.3193 0.6512 0.5304 1
O O30 4 0.3276 0.5888 0.1143 1
O O31 4 0.3734 0.7379 0.8256 1
O O32 4 0.4063 0.1142 0.8005 1
O O33 4 0.4253 0.7294 0.2067 1
O O34 4 0.4311 0.1777 0.5960 1
O O35 4 0.4445 0.6225 0.4222 1
O O36 4 0.4682 0.2201 0.8858 1
O O37 4 0.4910 0.0734 0.6820 1
F F38 4 0.0696 0.5556 0.6344 1
F F39 4 0.0823 0.5356 0.9244 1
F F40 4 0.1880 0.5772 0.8383 1
F F41 4 0.2098 0.7045 0.6274 1
F F42 4 0.2444 0.6829 0.9133 1
F F43 4 0.2478 0.5576 0.3322 1
F F44 4 0.2654 0.6134 0.7086 1
F F45 4 0.3725 0.5628 0.6207 1
F F46 4 0.3795 0.5214 0.9074 1
F F47 4 0.4436 0.0713 0.2193 1
F F48 4 0.4588 0.6431 0.0153 1
] | 2.654 | 0.0 | 0.5194 | 0.0 |
MP | Zn2SiO4 | data_[Zn8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5508]
_cell_length_b [8.0901]
_cell_length_c [9.0482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn2SiO4]
_chemical_formula_sum '[Zn8 Si4 O16]'
_cell_volume [347.1669]
_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 0.1406 0.0083 0.6906 1
Zn Zn1 4 0.2432 0.1188 0.0975 1
Si Si2 4 0.3650 0.7381 0.5403 1
O O3 4 0.1640 0.6246 0.5847 1
O O4 4 0.2343 0.5728 0.0048 1
O O5 4 0.3068 0.2349 0.7912 1
O O6 4 0.3798 0.6473 0.3807 1
] | 2.469 | 0.111 | 0.5027 | 0.1005 |
MP | InTeO3F | data_[In4Te4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3143]
_cell_length_b [5.5182]
_cell_length_c [8.0511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InTeO3F]
_chemical_formula_sum '[In4 Te4 O12 F4]'
_cell_volume [369.0779]
_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
[
In In0 4 0.1431 0.2189 0.3228 1
Te Te1 4 0.2921 0.6964 0.1526 1
O O2 4 0.0947 0.6137 0.6779 1
O O3 4 0.1635 0.0863 0.5735 1
O O4 4 0.2782 0.5484 0.3665 1
F F5 4 0.3798 0.0318 0.2983 1
] | 3.178 | 0.0 | 0.562 | 0.0 |
MP | CsAg(BH)10 | data_[Cs4Ag4B40H40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [10.0573]
_cell_length_b [10.9752]
_cell_length_c [9.2731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CsAg(BH)10]
_chemical_formula_sum '[Cs4 Ag4 B40 H40]'
_cell_volume [1023.5707]
_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 0.1789 0.5613 0.2500 1
Ag Ag1 4 0.4893 0.2500 0.0000 1
B B2 8 0.1738 0.0478 0.1517 1
B B3 8 0.2935 0.5792 0.6523 1
B B4 8 0.3460 0.0740 0.1109 1
B B5 4 0.1506 0.5820 0.7500 1
B B6 4 0.2615 0.1639 0.2500 1
B B7 4 0.4307 0.5157 0.7500 1
B B8 4 0.4311 0.1396 0.2500 1
H H9 8 0.0916 0.0789 0.0648 1
H H10 8 0.3144 0.6602 0.5655 1
H H11 8 0.3692 0.0902 0.5169 1
H H12 4 0.0587 0.6521 0.7500 1
H H13 4 0.2177 0.2346 0.7500 1
H H14 4 0.4661 0.0708 0.7500 1
H H15 4 0.4728 0.7071 0.2500 1
] | 3.953 | 0.086 | 0.6149 | 0.0827 |
MP | Pr2Ti2S2O5 | data_[Pr4Ti4S4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8889]
_cell_length_b [3.8889]
_cell_length_c [23.4147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Pr2Ti2S2O5]
_chemical_formula_sum '[Pr4 Ti4 S4 O10]'
_cell_volume [354.1066]
_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
[
Pr Pr0 4 0.0000 0.0000 0.3343 1
Ti Ti1 4 0.0000 0.0000 0.0774 1
S S2 4 0.0000 0.0000 0.2033 1
O O3 8 0.0000 0.5000 0.0960 1
O O4 2 0.0000 0.0000 0.0000 1
] | 0.841 | 0.0 | 0.2844 | 0.0 |
MP | KCrF3 | data_[K4Cr4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.9609]
_cell_length_b [5.9609]
_cell_length_c [8.6944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [KCrF3]
_chemical_formula_sum '[K4 Cr4 F12]'
_cell_volume [308.9368]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
Cr Cr2 2 0.0000 0.0000 0.5000 1
F F3 8 0.2330 0.2510 0.5000 1
F F4 4 0.0000 0.0000 0.2305 1
] | 1.968 | 0.004 | 0.4516 | 0.0073 |
MP | Li3MnO2F | data_[Li6Mn2O4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3261]
_cell_length_b [5.5174]
_cell_length_c [5.9026]
_cell_angle_alpha [63.1084]
_cell_angle_beta [86.2437]
_cell_angle_gamma [84.2052]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3MnO2F]
_chemical_formula_sum '[Li6 Mn2 O4 F2]'
_cell_volume [153.8692]
_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 0.0808 0.7699 0.5421 1
Li Li1 2 0.1501 0.1851 0.0088 1
Li Li2 2 0.3991 0.0335 0.6910 1
Mn Mn3 2 0.3771 0.4767 0.2935 1
O O4 2 0.2565 0.1187 0.3445 1
O O5 2 0.2766 0.4159 0.6682 1
F F6 2 0.2115 0.8269 0.9879 1
] | 2.002 | 0.116 | 0.4554 | 0.104 |
MP | WO2 | data_[W34O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.1938]
_cell_length_b [11.3625]
_cell_length_c [12.2058]
_cell_angle_alpha [88.7738]
_cell_angle_beta [87.8217]
_cell_angle_gamma [85.6022]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [WO2]
_chemical_formula_sum '[W34 O68]'
_cell_volume [1546.4922]
_cell_formula_units_Z [34]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 1 0.0237 0.9440 0.9909 1
W W1 1 0.0806 0.8715 0.6183 1
W W2 1 0.1349 0.6154 0.4072 1
W W3 1 0.1531 0.3261 0.4786 1
W W4 1 0.1676 0.5565 0.7036 1
W W5 1 0.1719 0.3470 0.1386 1
W W6 1 0.1780 0.0593 0.8344 1
W W7 1 0.1997 0.8392 0.1829 1
W W8 1 0.2017 0.6298 0.0001 1
W W9 1 0.2339 0.3197 0.9060 1
W W10 1 0.2863 0.1017 0.3370 1
W W11 1 0.3817 0.3550 0.3424 1
W W12 1 0.3848 0.1613 0.0790 1
W W13 1 0.3877 0.8414 0.4394 1
W W14 1 0.4002 0.1782 0.5397 1
W W15 1 0.4200 0.8655 0.9403 1
W W16 1 0.4313 0.6573 0.2420 1
W W17 1 0.4474 0.5544 0.8544 1
W W18 1 0.5527 0.6068 0.5953 1
W W19 1 0.5611 0.1194 0.3024 1
W W20 1 0.5623 0.3853 0.1425 1
W W21 1 0.5709 0.0697 0.8005 1
W W22 1 0.6423 1.0000 0.0553 1
W W23 1 0.6425 0.6555 0.0087 1
W W24 1 0.6707 0.8503 0.3705 1
W W25 1 0.7018 0.3644 0.7525 1
W W26 1 0.7646 0.8396 0.6630 1
W W27 1 0.8297 0.4636 0.4778 1
W W28 1 0.8334 0.3539 0.1878 1
W W29 1 0.9045 0.0940 0.1896 1
W W30 1 0.9085 0.5836 0.8418 1
W W31 1 0.9308 0.2711 0.9408 1
W W32 1 0.9552 0.8565 0.3825 1
W W33 1 0.9589 0.1379 0.4701 1
O O34 1 0.0004 0.3173 0.1047 1
O O35 1 0.0438 0.9711 0.4852 1
O O36 1 0.0506 0.9686 0.1533 1
O O37 1 0.0609 0.7614 0.4982 1
O O38 1 0.0723 0.7547 0.2909 1
O O39 1 0.0895 0.2241 0.8600 1
O O40 1 0.1012 0.6194 0.8655 1
O O41 1 0.1168 0.1733 0.3984 1
O O42 1 0.1243 0.7868 0.0321 1
O O43 1 0.1337 0.5181 0.0917 1
O O44 1 0.1446 0.9952 0.6857 1
O O45 1 0.1567 0.7386 0.6813 1
O O46 1 0.1807 0.5046 0.5556 1
O O47 1 0.1838 0.4105 0.7682 1
O O48 1 0.1939 0.4336 0.3438 1
O O49 1 0.2269 0.1751 0.1798 1
O O50 1 0.2342 0.2361 0.5982 1
O O51 1 0.2745 0.1477 0.9468 1
O O52 1 0.2827 0.9168 0.8584 1
O O53 1 0.2839 0.9156 0.3187 1
O O54 1 0.2935 0.6688 0.1453 1
O O55 1 0.3043 0.6899 0.3710 1
O O56 1 0.3161 0.4734 0.9399 1
O O57 1 0.3295 0.5838 0.7326 1
O O58 1 0.3395 0.0123 0.4899 1
O O59 1 0.3486 0.6987 0.9335 1
O O60 1 0.3487 0.8983 0.0793 1
O O61 1 0.3681 0.3398 0.1589 1
O O62 1 0.4171 0.7140 0.5466 1
O O63 1 0.4368 0.3335 0.5118 1
O O64 1 0.4588 0.1181 0.6864 1
O O65 1 0.4770 0.4936 0.2666 1
O O66 1 0.4834 0.0436 0.9657 1
O O67 1 0.5091 0.7798 0.3225 1
O O68 1 0.5233 0.9059 0.8165 1
O O69 1 0.5464 0.4853 0.7205 1
O O70 1 0.5470 0.8849 0.4858 1
O O71 1 0.5591 0.1206 0.4580 1
O O72 1 0.5615 0.2892 0.2955 1
O O73 1 0.5646 0.5039 0.9958 1
O O74 1 0.5646 0.6811 0.8731 1
O O75 1 0.5690 0.1555 0.1247 1
O O76 1 0.5966 0.2407 0.8069 1
O O77 1 0.5997 0.8282 0.0223 1
O O78 1 0.6026 0.6419 0.1552 1
O O79 1 0.6207 0.9668 0.2381 1
O O80 1 0.6483 0.7288 0.6446 1
O O81 1 0.6702 0.5600 0.4767 1
O O82 1 0.6928 0.9864 0.6965 1
O O83 1 0.7014 0.0437 0.9129 1
O O84 1 0.7597 0.3803 0.5997 1
O O85 1 0.7625 0.5019 0.8154 1
O O86 1 0.7826 0.3180 0.0423 1
O O87 1 0.7963 0.8468 0.4993 1
O O88 1 0.8040 0.6348 0.9901 1
O O89 1 0.8049 0.4049 0.3321 1
O O90 1 0.8217 0.8121 0.2902 1
O O91 1 0.8311 0.7243 0.7733 1
O O92 1 0.8414 0.2610 0.8213 1
O O93 1 0.8749 0.1336 0.5942 1
O O94 1 0.8846 0.0400 0.3590 1
O O95 1 0.9137 0.8826 0.9178 1
O O96 1 0.9337 0.8896 0.6792 1
O O97 1 0.9418 0.1107 0.0154 1
O O98 1 0.9491 0.5622 0.4475 1
O O99 1 0.9658 0.4408 0.9120 1
O O100 1 0.9684 0.3228 0.4819 1
O O101 1 0.9944 0.5558 0.6987 1
] | 0.923 | 0.509 | 0.3005 | 0.2992 |
MP | Ca3Si2SnO9 | data_[Ca12Si8Sn4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4156]
_cell_length_b [10.2013]
_cell_length_c [10.5348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca3Si2SnO9]
_chemical_formula_sum '[Ca12 Si8 Sn4 O36]'
_cell_volume [796.7676]
_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 0.1194 0.1667 0.5835 1
Ca Ca1 4 0.3638 0.0793 0.8887 1
Ca Ca2 4 0.3719 0.6957 0.9044 1
Si Si3 4 0.1670 0.6255 0.1842 1
Si Si4 4 0.4012 0.1368 0.3053 1
Sn Sn5 4 0.1202 0.5585 0.6179 1
O O6 4 0.0842 0.0024 0.7575 1
O O7 4 0.0909 0.1167 0.0083 1
O O8 4 0.1036 0.7312 0.7390 1
O O9 4 0.1442 0.6091 0.0325 1
O O10 4 0.3045 0.5010 0.7632 1
O O11 4 0.3409 0.6085 0.5173 1
O O12 4 0.3546 0.2332 0.7205 1
O O13 4 0.3806 0.1690 0.4549 1
O O14 4 0.3828 0.6073 0.2305 1
] | 3.585 | 0.0 | 0.591 | 0.0 |
MP | BaNa4Cu3F12 | data_[Ba16Na64Cu48F192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [16.2559]
_cell_length_b [16.2559]
_cell_length_c [16.2559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [BaNa4Cu3F12]
_chemical_formula_sum '[Ba16 Na64 Cu48 F192]'
_cell_volume [4295.6706]
_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
[
Ba Ba0 8 0.0000 0.0000 0.0000 1
Ba Ba1 8 0.2500 0.2500 0.2500 1
Na Na2 24 0.0000 0.2500 0.0245 1
Na Na3 24 0.0000 0.2500 0.2545 1
Na Na4 16 0.1259 0.1259 0.1259 1
Cu Cu5 48 0.1237 0.3749 0.3752 1
F F6 48 0.0094 0.0949 0.6428 1
F F7 48 0.0103 0.0941 0.8511 1
F F8 48 0.1008 0.7395 0.3474 1
F F9 48 0.1071 0.2385 0.3447 1
] | 0.571 | 0.016 | 0.2235 | 0.0221 |
MP | Ga2O3 | data_[Ga32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.0357]
_cell_length_b [10.0446]
_cell_length_c [10.0711]
_cell_angle_alpha [86.9726]
_cell_angle_beta [89.4896]
_cell_angle_gamma [89.7037]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ga2O3]
_chemical_formula_sum '[Ga32 O48]'
_cell_volume [1013.7510]
_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
[
Ga Ga0 1 0.0037 0.5048 0.0926 1
Ga Ga1 1 0.0100 0.2774 0.8666 1
Ga Ga2 1 0.0187 0.1600 0.1368 1
Ga Ga3 1 0.0337 0.9276 0.0034 1
Ga Ga4 1 0.0381 0.6607 0.8118 1
Ga Ga5 1 0.1002 0.3619 0.3644 1
Ga Ga6 1 0.1671 0.9370 0.6614 1
Ga Ga7 1 0.1693 0.8937 0.2424 1
Ga Ga8 1 0.2372 0.4691 0.8576 1
Ga Ga9 1 0.2646 0.5825 0.2206 1
Ga Ga10 1 0.3286 0.1685 0.2916 1
Ga Ga11 1 0.3327 0.0567 0.0345 1
Ga Ga12 1 0.3375 0.6945 0.6435 1
Ga Ga13 1 0.4116 0.1393 0.6861 1
Ga Ga14 1 0.4235 0.3760 0.4750 1
Ga Ga15 1 0.4286 0.9012 0.4597 1
Ga Ga16 1 0.4615 0.6603 0.9429 1
Ga Ga17 1 0.5068 0.6730 0.3026 1
Ga Ga18 1 0.5429 0.3920 0.7556 1
Ga Ga19 1 0.5721 0.8750 0.7589 1
Ga Ga20 1 0.6084 0.2032 0.2253 1
Ga Ga21 1 0.6458 0.0271 0.9885 1
Ga Ga22 1 0.6596 0.6366 0.5466 1
Ga Ga23 1 0.7423 0.8986 0.2863 1
Ga Ga24 1 0.7471 0.3778 0.0189 1
Ga Ga25 1 0.7582 0.1393 0.7185 1
Ga Ga26 1 0.7664 0.4605 0.3275 1
Ga Ga27 1 0.7806 0.7343 0.9988 1
Ga Ga28 1 0.8451 0.1698 0.4238 1
Ga Ga29 1 0.8583 0.8634 0.5825 1
Ga Ga30 1 0.9171 0.4367 0.6196 1
Ga Ga31 1 0.9844 0.6439 0.4046 1
O O32 1 0.0014 0.9645 0.1887 1
O O33 1 0.0156 0.8303 0.6817 1
O O34 1 0.0664 0.4780 0.4972 1
O O35 1 0.1331 0.5852 0.9731 1
O O36 1 0.1449 0.7124 0.2966 1
O O37 1 0.1591 0.4390 0.1968 1
O O38 1 0.1871 0.2998 0.8744 1
O O39 1 0.2008 0.5990 0.7178 1
O O40 1 0.2066 0.1583 0.1383 1
O O41 1 0.2188 0.9008 0.0516 1
O O42 1 0.2384 0.0744 0.7336 1
O O43 1 0.2533 0.2744 0.4181 1
O O44 1 0.2551 0.8371 0.5467 1
O O45 1 0.2990 0.9812 0.3374 1
O O46 1 0.3786 0.3241 0.6548 1
O O47 1 0.3888 0.5282 0.3532 1
O O48 1 0.4084 0.7733 0.7920 1
O O49 1 0.4122 0.6653 0.1283 1
O O50 1 0.4189 0.4942 0.8797 1
O O51 1 0.4533 0.1326 0.1545 1
O O52 1 0.4713 0.0096 0.9212 1
O O53 1 0.4714 0.7142 0.5138 1
O O54 1 0.4920 0.9907 0.6068 1
O O55 1 0.4994 0.2363 0.3800 1
O O56 1 0.5551 0.8582 0.3166 1
O O57 1 0.5710 0.4783 0.5870 1
O O58 1 0.5881 0.2070 0.7320 1
O O59 1 0.6244 0.7393 0.9082 1
O O60 1 0.6741 0.6175 0.3530 1
O O61 1 0.6764 0.3787 0.1974 1
O O62 1 0.6814 0.4320 0.8615 1
O O63 1 0.6954 0.7933 0.6370 1
O O64 1 0.7018 0.1824 0.0534 1
O O65 1 0.7212 0.9829 0.8233 1
O O66 1 0.7306 0.0814 0.3166 1
O O67 1 0.7361 0.8841 0.1015 1
O O68 1 0.8050 0.3416 0.4747 1
O O69 1 0.8271 0.5634 0.0461 1
O O70 1 0.8443 0.0529 0.5740 1
O O71 1 0.8514 0.6037 0.5479 1
O O72 1 0.8815 0.8250 0.4001 1
O O73 1 0.8979 0.2620 0.7222 1
O O74 1 0.9319 0.5281 0.2746 1
O O75 1 0.9424 0.3302 0.0434 1
O O76 1 0.9508 0.7861 0.9316 1
O O77 1 0.9644 0.4953 0.7863 1
O O78 1 0.9878 0.1003 0.9552 1
O O79 1 0.9901 0.2185 0.3141 1
] | 1.83 | 0.186 | 0.4357 | 0.1479 |
MP | HfMgO3 | data_[Hf1Mg1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0725]
_cell_length_b [4.0725]
_cell_length_c [4.0725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HfMgO3]
_chemical_formula_sum '[Hf1 Mg1 O3]'
_cell_volume [67.5413]
_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
[
Hf Hf0 1 0.5000 0.5000 0.5000 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.174 | 0.59 | 0.3448 | 0.3293 |
MP | Ce6Th4O19 | data_[Ce12Th8O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.8180]
_cell_length_b [19.5656]
_cell_length_c [6.8147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ce6Th4O19]
_chemical_formula_sum '[Ce12 Th8 O38]'
_cell_volume [857.7719]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0029 0.0969 0.4977 1
Ce Ce1 4 0.0047 0.3942 0.9952 1
Ce Ce2 2 0.0042 0.5000 0.5248 1
Ce Ce3 2 0.4746 0.5000 0.9956 1
Th Th4 4 0.0049 0.1969 0.0003 1
Th Th5 4 0.4994 0.1986 0.4957 1
O O6 4 0.1000 0.4080 0.3544 1
O O7 4 0.1253 0.2988 0.8708 1
O O8 4 0.1288 0.1989 0.3751 1
O O9 4 0.1461 0.9085 0.8998 1
O O10 4 0.3703 0.3996 0.1244 1
O O11 4 0.3761 0.1007 0.6295 1
O O12 4 0.3764 0.3057 0.6215 1
O O13 4 0.3791 0.7980 0.1226 1
O O14 2 0.1062 0.5000 0.8931 1
O O15 2 0.1417 0.0000 0.3589 1
O O16 2 0.3705 0.5000 0.6288 1
] | 0.103 | 0.0 | 0.0659 | 0.0 |
MP | B10Pb4O21 | data_[B20Pb8O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6655]
_cell_length_b [11.4548]
_cell_length_c [13.1405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B10Pb4O21]
_chemical_formula_sum '[B20 Pb8 O42]'
_cell_volume [872.3462]
_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
[
B B0 4 0.0522 0.2015 0.6828 1
B B1 4 0.1546 0.7135 0.2114 1
B B2 4 0.2179 0.7199 0.0397 1
B B3 4 0.2627 0.0095 0.7591 1
B B4 4 0.4843 0.1910 0.7742 1
Pb Pb5 4 0.3062 0.0181 0.3248 1
Pb Pb6 4 0.3566 0.2310 0.0231 1
O O7 4 0.0509 0.2376 0.2805 1
O O8 4 0.0555 0.0695 0.7039 1
O O9 4 0.0664 0.7044 0.0814 1
O O10 4 0.1610 0.7245 0.9258 1
O O11 4 0.2618 0.2318 0.6781 1
O O12 4 0.2754 0.6077 0.2750 1
O O13 4 0.3363 0.6943 0.7619 1
O O14 4 0.3729 0.0626 0.5120 1
O O15 4 0.4503 0.7348 0.1207 1
O O16 4 0.4686 0.0680 0.8025 1
O O17 2 0.0000 0.0000 0.0000 1
] | 0.106 | 0.1 | 0.0673 | 0.0929 |
MP | LiSi2Ir | data_[Li2Si4Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.6330]
_cell_length_b [9.6569]
_cell_length_c [11.9016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiSi2Ir]
_chemical_formula_sum '[Li2 Si4 Ir2]'
_cell_volume [992.2155]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Si Si1 4 0.0000 0.2682 0.0000 1
Ir Ir2 2 0.0000 0.5000 0.0000 1
] | 0.223 | 2.48 | 0.1171 | 0.7265 |
MP | Y2GePd | data_[Y4Ge2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2514]
_cell_length_b [14.4618]
_cell_length_c [20.3905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2GePd]
_chemical_formula_sum '[Y4 Ge2 Pd2]'
_cell_volume [3022.9513]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2495 0.0000 0.0000 1
Ge Ge1 2 0.0000 0.0000 0.0000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 0.001 | 2.59 | 0.0017 | 0.741 |
MP | Nb2ReMo | data_[Nb4Re2Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Re 1.9000 1.3500 0.7125
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2059]
_cell_length_b [10.5473]
_cell_length_c [14.0167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Nb2ReMo]
_chemical_formula_sum '[Nb4 Re2 Mo2]'
_cell_volume [1360.9821]
_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 0.2492 0.0000 0.0000 1
Re Re1 2 0.0000 0.5000 0.5000 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
] | 0.079 | 4.609 | 0.0537 | 0.9416 |
MP | Cs4Mn3O6 | data_[Cs16Mn12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [12.5211]
_cell_length_b [8.5691]
_cell_length_c [12.5462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Cs4Mn3O6]
_chemical_formula_sum '[Cs16 Mn12 O24]'
_cell_volume [1194.8360]
_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 2 0.1566 0.1181 0.8345 1
Cs Cs1 2 0.1619 0.7460 0.3232 1
Cs Cs2 2 0.1755 0.2548 0.3356 1
Cs Cs3 2 0.1772 0.6052 0.8333 1
Cs Cs4 2 0.3253 0.4999 0.1743 1
Cs Cs5 2 0.3333 0.3966 0.6775 1
Cs Cs6 2 0.3333 0.8794 0.6591 1
Cs Cs7 2 0.3415 0.0002 0.1578 1
Mn Mn8 1 0.0000 0.1658 0.5000 1
Mn Mn9 1 0.0000 0.3150 0.0000 1
Mn Mn10 1 0.0000 0.4983 0.5000 1
Mn Mn11 1 0.0000 0.6483 0.0000 1
Mn Mn12 1 0.0000 0.8332 0.5000 1
Mn Mn13 1 0.0000 0.9790 0.0000 1
Mn Mn14 1 0.5000 0.0209 0.5000 1
Mn Mn15 1 0.5000 0.1689 0.0000 1
Mn Mn16 1 0.5000 0.3515 0.5000 1
Mn Mn17 1 0.5000 0.5005 0.0000 1
Mn Mn18 1 0.5000 0.6850 0.5000 1
Mn Mn19 1 0.5000 0.8320 0.0000 1
O O20 2 0.0359 0.0126 0.4099 1
O O21 2 0.0548 0.4692 0.1255 1
O O22 2 0.0685 0.3330 0.6181 1
O O23 2 0.1090 0.1480 0.0894 1
O O24 2 0.1112 0.8258 0.9985 1
O O25 2 0.1241 0.6521 0.5745 1
O O26 2 0.3745 0.5311 0.4452 1
O O27 2 0.3785 0.3228 0.9740 1
O O28 2 0.4001 0.9999 0.8991 1
O O29 2 0.4104 0.8522 0.3909 1
O O30 2 0.4735 0.6784 0.8780 1
O O31 2 0.4970 0.1737 0.6105 1
] | 1.266 | 0.0 | 0.3595 | 0.0 |
MP | Sr3NiPbO6 | data_[Sr18Ni6Pb6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.8095]
_cell_length_b [9.8095]
_cell_length_c [11.4847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3NiPbO6]
_chemical_formula_sum '[Sr18 Ni6 Pb6 O36]'
_cell_volume [957.0811]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.3713 0.2500 1
Ni Ni1 6 0.0000 0.0000 0.0000 1
Pb Pb2 6 0.0000 0.0000 0.2500 1
O O3 36 0.0199 0.8428 0.8840 1
] | 0.87 | 0.007 | 0.2902 | 0.0115 |
MP | K2CaAs2O7 | data_[K8Ca4As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3710]
_cell_length_b [5.9317]
_cell_length_c [14.9190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2CaAs2O7]
_chemical_formula_sum '[K8 Ca4 As8 O28]'
_cell_volume [797.4209]
_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 0.0328 0.2462 0.1136 1
K K1 4 0.4662 0.2329 0.6642 1
Ca Ca2 4 0.2657 0.2281 0.3626 1
As As3 4 0.1755 0.7396 0.1982 1
As As4 4 0.3148 0.7069 0.5277 1
O O5 4 0.0067 0.2342 0.3056 1
O O6 4 0.1632 0.6994 0.0744 1
O O7 4 0.2614 0.5077 0.7286 1
O O8 4 0.2734 0.5114 0.2506 1
O O9 4 0.2754 0.0702 0.0008 1
O O10 4 0.2848 0.6302 0.9308 1
O O11 4 0.4748 0.7480 0.1125 1
] | 3.513 | 0.0 | 0.5861 | 0.0 |
MP | MoCl2O3 | data_[Mo8Cl16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.6408]
_cell_length_b [9.4927]
_cell_length_c [7.3945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MoCl2O3]
_chemical_formula_sum '[Mo8 Cl16 O24]'
_cell_volume [1097.8874]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.0447 0.7500 0.7995 1
Mo Mo1 4 0.2043 0.2500 0.2933 1
Cl Cl2 8 0.0667 0.5125 0.7258 1
Cl Cl3 8 0.1845 0.0122 0.2194 1
O O4 4 0.0543 0.7500 0.0303 1
O O5 4 0.0646 0.7500 0.5012 1
O O6 4 0.0686 0.2500 0.2408 1
O O7 4 0.1815 0.7500 0.7623 1
O O8 4 0.1891 0.2500 0.5228 1
O O9 4 0.1930 0.2500 0.9945 1
] | 0.443 | 0.602 | 0.1892 | 0.3335 |
MP | Li2Nd(NO3)5 | data_[Li8Nd4N20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.0433]
_cell_length_b [10.6222]
_cell_length_c [11.8415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li2Nd(NO3)5]
_chemical_formula_sum '[Li8 Nd4 N20 O60]'
_cell_volume [1137.4902]
_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 0.1169 0.2281 0.3210 1
Nd Nd1 2 0.0000 0.0000 0.0000 1
Nd Nd2 2 0.0000 0.5000 0.0000 1
N N3 8 0.1000 0.6549 0.2086 1
N N4 4 0.0000 0.0000 0.2601 1
N N5 4 0.1748 0.2491 0.0000 1
N N6 4 0.2064 0.3532 0.5000 1
O O7 8 0.0365 0.3744 0.2014 1
O O8 8 0.0577 0.0901 0.2020 1
O O9 8 0.1465 0.7242 0.2849 1
O O10 8 0.1880 0.6124 0.1319 1
O O11 8 0.2357 0.8894 0.0924 1
O O12 4 0.0000 0.0000 0.3636 1
O O13 4 0.0305 0.2472 0.0000 1
O O14 4 0.0970 0.2800 0.5000 1
O O15 4 0.2375 0.3542 0.0000 1
O O16 4 0.2406 0.1459 0.0000 1
] | 3.695 | 0.0 | 0.5984 | 0.0 |
MP | SbH7F12 | data_[Sb2H14F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.7361]
_cell_length_b [6.4085]
_cell_length_c [5.2045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [SbH7F12]
_chemical_formula_sum '[Sb2 H14 F24]'
_cell_volume [463.2009]
_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
[
Sb Sb0 2 0.0000 0.0012 0.0000 1
H H1 4 0.1325 0.4996 0.6420 1
H H2 4 0.1885 0.9866 0.8008 1
H H3 4 0.2239 0.4899 0.4297 1
H H4 2 0.0000 0.5006 0.5000 1
F F5 4 0.0684 0.5009 0.6903 1
F F6 4 0.0760 0.2094 0.2371 1
F F7 4 0.0763 0.7923 0.2353 1
F F8 4 0.0891 0.0023 0.7920 1
F F9 4 0.2157 0.5004 0.6155 1
F F10 4 0.2430 0.4778 0.1906 1
] | 5.005 | 0.0 | 0.6734 | 0.0 |
MP | Cs2Te(H3O5)2 | data_[Cs8Te4H24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
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 [12.6416]
_cell_length_b [7.3632]
_cell_length_c [12.1946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Te(H3O5)2]
_chemical_formula_sum '[Cs8 Te4 H24 O40]'
_cell_volume [1055.6243]
_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 0.1318 0.5374 0.8900 1
Cs Cs1 4 0.3641 0.0097 0.1416 1
Te Te2 2 0.0000 0.0000 0.0000 1
Te Te3 2 0.5000 0.0000 0.5000 1
H H4 4 0.0991 0.7323 0.1289 1
H H5 4 0.1238 0.0179 0.8733 1
H H6 4 0.1283 0.2192 0.1599 1
H H7 4 0.3627 0.2497 0.8852 1
H H8 4 0.3684 0.5395 0.1140 1
H H9 4 0.4068 0.7146 0.3830 1
O O10 4 0.0203 0.7433 0.5678 1
O O11 4 0.1182 0.5610 0.4381 1
O O12 4 0.1211 0.0846 0.1431 1
O O13 4 0.1589 0.0874 0.7503 1
O O14 4 0.2232 0.6668 0.2265 1
O O15 4 0.2807 0.0667 0.6677 1
O O16 4 0.3340 0.0171 0.8500 1
O O17 4 0.3595 0.1150 0.3958 1
O O18 4 0.4128 0.6234 0.0808 1
O O19 4 0.4717 0.7032 0.8892 1
] | 1.59 | 0.227 | 0.4058 | 0.1711 |
MP | Al2CrO5 | data_[Al8Cr4O20]
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 [Cmcm]
_cell_length_a [3.6076]
_cell_length_b [9.4523]
_cell_length_c [9.5937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Al2CrO5]
_chemical_formula_sum '[Al8 Cr4 O20]'
_cell_volume [327.1454]
_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 0.0000 0.1399 0.5594 1
Cr Cr1 4 0.0000 0.1846 0.2500 1
O O2 8 0.0000 0.0473 0.1153 1
O O3 8 0.0000 0.3117 0.0717 1
O O4 4 0.0000 0.2371 0.7500 1
] | 0.327 | 0.038 | 0.1537 | 0.0438 |
MP | Fe3NF9 | data_[Fe3N1F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [7.5258]
_cell_length_b [7.5258]
_cell_length_c [3.9058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Fe3NF9]
_chemical_formula_sum '[Fe3 N1 F9]'
_cell_volume [191.5777]
_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 3 0.0000 0.5000 0.5000 1
N N1 1 0.0000 0.0000 0.0000 1
F F2 6 0.2089 0.4178 0.5000 1
F F3 3 0.0000 0.5000 0.0000 1
] | 1.692 | 0.42 | 0.4189 | 0.2633 |
MP | Rb12Sn8GeO4 | data_[Rb48Sn32Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.4846]
_cell_length_b [23.9684]
_cell_length_c [13.2434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb12Sn8GeO4]
_chemical_formula_sum '[Rb48 Sn32 Ge4 O16]'
_cell_volume [3744.1519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0930 0.6054 0.5567 1
Rb Rb1 4 0.0958 0.6604 0.2727 1
Rb Rb2 4 0.1209 0.1183 0.6199 1
Rb Rb3 4 0.1431 0.6903 0.8659 1
Rb Rb4 4 0.1608 0.2253 0.2892 1
Rb Rb5 4 0.1689 0.5683 0.0927 1
Rb Rb6 4 0.1898 0.1616 0.0131 1
Rb Rb7 4 0.2710 0.7448 0.6587 1
Rb Rb8 4 0.2799 0.0059 0.9541 1
Rb Rb9 4 0.3775 0.2056 0.6616 1
Rb Rb10 4 0.4747 0.1223 0.3989 1
Rb Rb11 4 0.4963 0.0273 0.7132 1
Sn Sn12 4 0.0325 0.5035 0.7792 1
Sn Sn13 4 0.1856 0.0468 0.1990 1
Sn Sn14 4 0.2293 0.0686 0.4380 1
Sn Sn15 4 0.2731 0.5445 0.8728 1
Sn Sn16 4 0.3787 0.6322 0.5350 1
Sn Sn17 4 0.3807 0.1321 0.9004 1
Sn Sn18 4 0.4508 0.6253 0.3516 1
Sn Sn19 4 0.4754 0.7320 0.4872 1
Ge Ge20 4 0.0044 0.2423 0.4907 1
O O21 4 0.0239 0.7233 0.6416 1
O O22 4 0.0480 0.7152 0.4331 1
O O23 4 0.0705 0.6764 0.0415 1
O O24 4 0.1550 0.2328 0.5810 1
] | 1.133 | 0.005 | 0.3381 | 0.0088 |
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