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 | Cs5Ga3Se7 | data_[Cs20Ga12Se28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5605]
_cell_length_b [13.2731]
_cell_length_c [9.8479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs5Ga3Se7]
_chemical_formula_sum '[Cs20 Ga12 Se28]'
_cell_volume [2307.9306]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2316 0.2063 0.2814 1
Cs Cs1 4 0.0000 0.1518 0.5000 1
Cs Cs2 4 0.0000 0.2877 0.0000 1
Cs Cs3 4 0.0742 0.5000 0.6919 1
Ga Ga4 4 0.0717 0.0000 0.9422 1
Ga Ga5 4 0.1528 0.5000 0.3355 1
Ga Ga6 4 0.2132 0.0000 0.8172 1
Se Se7 8 0.0981 0.3485 0.3947 1
Se Se8 8 0.1436 0.1405 0.8863 1
Se Se9 4 0.0643 0.0000 0.1867 1
Se Se10 4 0.1497 0.5000 0.0762 1
Se Se11 4 0.2046 0.0000 0.5667 1
] | 2.098 | 0.0 | 0.4658 | 0.0 |
MP | Mo2WS6 | data_[Mo2W1S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.1878]
_cell_length_b [3.1878]
_cell_length_c [29.1087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mo2WS6]
_chemical_formula_sum '[Mo2 W1 S6]'
_cell_volume [256.1766]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.3333 0.6667 0.7687 1
W W1 1 0.6667 0.3333 0.0000 1
S S2 2 0.3333 0.6667 0.0541 1
S S3 2 0.6667 0.3333 0.1775 1
S S4 2 0.6667 0.3333 0.7148 1
] | 1.25 | 0.005 | 0.357 | 0.0088 |
MP | ZnH6 | data_[Zn4H24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.7116]
_cell_length_b [5.2556]
_cell_length_c [8.8086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [ZnH6]
_chemical_formula_sum '[Zn4 H24]'
_cell_volume [495.8898]
_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 0.0041 0.7886 0.3599 1
H H1 4 0.0003 0.2646 0.6896 1
H H2 4 0.0150 0.8951 0.5208 1
H H3 4 0.0936 0.0083 0.3294 1
H H4 4 0.0955 0.4067 0.9030 1
H H5 4 0.1657 0.4852 0.3546 1
H H6 4 0.1726 0.5252 0.4368 1
] | 3.248 | 0.474 | 0.5672 | 0.2855 |
MP | YZnCuP2 | data_[Y1Zn1Cu1P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.9853]
_cell_length_b [3.9853]
_cell_length_c [6.5516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [YZnCuP2]
_chemical_formula_sum '[Y1 Zn1 Cu1 P2]'
_cell_volume [90.1174]
_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
[
Y Y0 1 0.3333 0.6667 0.9847 1
Zn Zn1 1 0.0000 0.0000 0.3756 1
Cu Cu2 1 0.6667 0.3333 0.6390 1
P P3 1 0.0000 0.0000 0.7450 1
P P4 1 0.6667 0.3333 0.2557 1
] | 0.053 | 0.0 | 0.0394 | 0.0 |
MP | C3N4 | data_[C12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [6.5111]
_cell_length_b [6.5111]
_cell_length_c [4.7448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [C3N4]
_chemical_formula_sum '[C12 N16]'
_cell_volume [174.2042]
_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
[
C C0 6 0.0811 0.5172 0.7043 1
C C1 6 0.0891 0.8342 0.9927 1
N N2 6 0.0050 0.6853 0.2453 1
N N3 6 0.0499 0.3967 0.9733 1
N N4 2 0.0000 0.0000 0.4931 1
N N5 2 0.3333 0.6667 0.6287 1
] | 3.775 | 0.3 | 0.6036 | 0.2088 |
MP | KCuTeO6 | data_[K1Cu1Te1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.1078]
_cell_length_b [5.1078]
_cell_length_c [6.1955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [KCuTeO6]
_chemical_formula_sum '[K1 Cu1 Te1 O6]'
_cell_volume [139.9858]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.3333 0.6667 0.5000 1
Te Te2 1 0.6667 0.3333 0.5000 1
O O3 6 0.0041 0.3797 0.6762 1
] | 0.78 | 0.001 | 0.2718 | 0.0024 |
MP | BaCrO4 | data_[Ba4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.5939]
_cell_length_b [7.1984]
_cell_length_c [8.0018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaCrO4]
_chemical_formula_sum '[Ba4 Cr4 O16]'
_cell_volume [379.8062]
_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 0.2120 0.9124 0.6368 1
Cr Cr1 4 0.2422 0.5833 0.1149 1
O O2 4 0.0411 0.4458 0.1533 1
O O3 4 0.0597 0.5536 0.5736 1
O O4 4 0.1898 0.7255 0.9577 1
O O5 4 0.1994 0.2901 0.7810 1
] | 2.968 | 0.031 | 0.5457 | 0.0374 |
MP | K3Cr(HO)6 | data_[K18Cr6H36O36]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.9002]
_cell_length_b [10.9002]
_cell_length_c [11.3022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K3Cr(HO)6]
_chemical_formula_sum '[K18 Cr6 H36 O36]'
_cell_volume [1162.9470]
_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
[
K K0 18 0.0000 0.3809 0.7500 1
Cr Cr1 6 0.0000 0.0000 0.0000 1
H H2 36 0.0574 0.1526 0.8227 1
O O3 36 0.0092 0.8521 0.3937 1
] | 3.237 | 0.005 | 0.5664 | 0.0088 |
MP | Fe7O9 | data_[Fe21O27]
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 [8.5848]
_cell_length_b [8.6202]
_cell_length_c [8.7778]
_cell_angle_alpha [89.3048]
_cell_angle_beta [88.9529]
_cell_angle_gamma [89.3927]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe7O9]
_chemical_formula_sum '[Fe21 O27]'
_cell_volume [649.3866]
_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
[
Fe Fe0 1 0.0044 0.0339 0.0084 1
Fe Fe1 1 0.0878 0.6295 0.1438 1
Fe Fe2 1 0.1385 0.3609 0.9138 1
Fe Fe3 1 0.1446 0.0851 0.6298 1
Fe Fe4 1 0.2459 0.7346 0.7774 1
Fe Fe5 1 0.2694 0.2643 0.2700 1
Fe Fe6 1 0.3284 0.9176 0.1280 1
Fe Fe7 1 0.3564 0.6272 0.4118 1
Fe Fe8 1 0.4035 0.3316 0.6423 1
Fe Fe9 1 0.4910 0.9654 0.4711 1
Fe Fe10 1 0.5126 0.4899 0.9689 1
Fe Fe11 1 0.5909 0.8816 0.8413 1
Fe Fe12 1 0.6277 0.6192 0.6310 1
Fe Fe13 1 0.6298 0.4033 0.3629 1
Fe Fe14 1 0.6343 0.1773 0.0850 1
Fe Fe15 1 0.7556 0.7566 0.2577 1
Fe Fe16 1 0.7739 0.2382 0.7377 1
Fe Fe17 1 0.8741 0.5940 0.8757 1
Fe Fe18 1 0.8777 0.8719 0.6005 1
Fe Fe19 1 0.9049 0.1298 0.3570 1
Fe Fe20 1 0.9639 0.5181 0.4700 1
O O21 1 0.1070 0.5986 0.8842 1
O O22 1 0.1134 0.8661 0.6616 1
O O23 1 0.1198 0.8675 0.1125 1
O O24 1 0.1223 0.1479 0.8456 1
O O25 1 0.1274 0.1455 0.3950 1
O O26 1 0.1420 0.6106 0.3702 1
O O27 1 0.1578 0.3909 0.1297 1
O O28 1 0.3549 0.3852 0.8550 1
O O29 1 0.3679 0.1082 0.5989 1
O O30 1 0.3841 0.6302 0.6315 1
O O31 1 0.3871 0.8391 0.9206 1
O O32 1 0.3964 0.3916 0.4044 1
O O33 1 0.4080 0.1189 0.1662 1
O O34 1 0.4100 0.8223 0.3085 1
O O35 1 0.5943 0.3941 0.1492 1
O O36 1 0.6201 0.6213 0.4008 1
O O37 1 0.6218 0.8576 0.6297 1
O O38 1 0.6386 0.3838 0.6252 1
O O39 1 0.6429 0.6507 0.8602 1
O O40 1 0.6719 0.0830 0.8710 1
O O41 1 0.7923 0.9330 0.3867 1
O O42 1 0.8436 0.3472 0.3850 1
O O43 1 0.8504 0.1216 0.1440 1
O O44 1 0.8584 0.6703 0.0814 1
O O45 1 0.8656 0.6380 0.6419 1
O O46 1 0.8954 0.3724 0.8599 1
O O47 1 0.9037 0.1119 0.6089 1
] | 1.139 | 0.218 | 0.3391 | 0.1661 |
MP | Li2Nb(PO4)2 | data_[Li4Nb2P4O16]
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
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 [5.1474]
_cell_length_b [8.1693]
_cell_length_c [8.9961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Nb(PO4)2]
_chemical_formula_sum '[Li4 Nb2 P4 O16]'
_cell_volume [324.4333]
_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 0.4980 0.1287 0.5966 1
Nb Nb1 2 0.5000 0.0000 0.0000 1
P P2 4 0.1668 0.1907 0.2035 1
O O3 4 0.1905 0.6861 0.3867 1
O O4 4 0.2325 0.1454 0.0566 1
O O5 4 0.2957 0.1320 0.7585 1
O O6 4 0.3044 0.0736 0.3538 1
] | 0.092 | 0.061 | 0.0604 | 0.0635 |
MP | Li11V8(PO4)12 | data_[Li11V8P12O48]
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 [P1]
_cell_length_a [8.7201]
_cell_length_b [8.7839]
_cell_length_c [12.2554]
_cell_angle_alpha [90.1809]
_cell_angle_beta [90.1587]
_cell_angle_gamma [90.3048]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li11V8(PO4)12]
_chemical_formula_sum '[Li11 V8 P12 O48]'
_cell_volume [938.6911]
_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 0.0558 0.4182 0.2896 1
Li Li1 1 0.2180 0.7776 0.1819 1
Li Li2 1 0.2272 0.7293 0.8191 1
Li Li3 1 0.2732 0.2283 0.6816 1
Li Li4 1 0.3139 0.2668 0.3175 1
Li Li5 1 0.5539 0.0824 0.7855 1
Li Li6 1 0.6851 0.7322 0.6849 1
Li Li7 1 0.7153 0.7729 0.3173 1
Li Li8 1 0.7742 0.2760 0.1805 1
Li Li9 1 0.8136 0.2331 0.8156 1
Li Li10 1 0.9480 0.5863 0.7130 1
V V11 1 0.2444 0.9613 0.3851 1
V V12 1 0.2453 0.0410 0.8882 1
V V13 1 0.2551 0.5402 0.6119 1
V V14 1 0.2601 0.4618 0.1126 1
V V15 1 0.7426 0.5391 0.8889 1
V V16 1 0.7464 0.9581 0.1142 1
V V17 1 0.7467 0.4619 0.3875 1
V V18 1 0.7599 0.0391 0.6096 1
P P19 1 0.0464 0.2532 0.4979 1
P P20 1 0.1006 0.1057 0.1478 1
P P21 1 0.1095 0.4031 0.8543 1
P P22 1 0.3907 0.9025 0.6453 1
P P23 1 0.3926 0.6053 0.3535 1
P P24 1 0.4595 0.7504 0.0002 1
P P25 1 0.5444 0.2467 0.9986 1
P P26 1 0.6068 0.3928 0.6470 1
P P27 1 0.6092 0.0995 0.3514 1
P P28 1 0.8930 0.8944 0.8552 1
P P29 1 0.8978 0.6038 0.1456 1
P P30 1 0.9561 0.7512 0.5018 1
O O31 1 0.0494 0.6416 0.5747 1
O O32 1 0.0530 0.8630 0.4366 1
O O33 1 0.0688 0.8972 0.8417 1
O O34 1 0.0755 0.6019 0.1585 1
O O35 1 0.1480 0.3434 0.5811 1
O O36 1 0.1515 0.2686 0.1838 1
O O37 1 0.1534 0.0713 0.0316 1
O O38 1 0.1569 0.1732 0.4182 1
O O39 1 0.1587 0.2411 0.8214 1
O O40 1 0.1615 0.4454 0.9685 1
O O41 1 0.1678 0.9851 0.2254 1
O O42 1 0.1691 0.5253 0.7716 1
O O43 1 0.3136 0.4810 0.2783 1
O O44 1 0.3295 0.0234 0.7299 1
O O45 1 0.3311 0.7629 0.3210 1
O O46 1 0.3410 0.7401 0.6792 1
O O47 1 0.3417 0.9444 0.5320 1
O O48 1 0.3511 0.5642 0.4710 1
O O49 1 0.3541 0.8407 0.9229 1
O O50 1 0.3596 0.6674 0.0838 1
O O51 1 0.4317 0.3952 0.6630 1
O O52 1 0.4331 0.0908 0.3408 1
O O53 1 0.4467 0.3533 0.0674 1
O O54 1 0.4504 0.1393 0.9238 1
O O55 1 0.5531 0.6411 0.9297 1
O O56 1 0.5658 0.8604 0.0681 1
O O57 1 0.5681 0.6008 0.3373 1
O O58 1 0.5687 0.9139 0.6623 1
O O59 1 0.6461 0.1548 0.0804 1
O O60 1 0.6536 0.4271 0.5305 1
O O61 1 0.6567 0.3293 0.9210 1
O O62 1 0.6610 0.2630 0.3198 1
O O63 1 0.6639 0.0551 0.4646 1
O O64 1 0.6643 0.2313 0.6835 1
O O65 1 0.6784 0.9809 0.2682 1
O O66 1 0.6865 0.5152 0.7221 1
O O67 1 0.8146 0.0170 0.7824 1
O O68 1 0.8359 0.7340 0.8171 1
O O69 1 0.8380 0.7650 0.1789 1
O O70 1 0.8406 0.4803 0.2284 1
O O71 1 0.8450 0.5611 0.0318 1
O O72 1 0.8457 0.8317 0.5837 1
O O73 1 0.8464 0.9250 0.9745 1
O O74 1 0.8510 0.6632 0.4197 1
O O75 1 0.9207 0.0997 0.1540 1
O O76 1 0.9314 0.4135 0.8397 1
O O77 1 0.9506 0.1433 0.5674 1
O O78 1 0.9510 0.3620 0.4258 1
] | 0.876 | 0.006 | 0.2914 | 0.0101 |
MP | Cd(HN2)4 | data_[Cd8H32N64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7690]
_cell_length_b [11.9272]
_cell_length_c [7.9684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd(HN2)4]
_chemical_formula_sum '[Cd8 H32 N64]'
_cell_volume [1209.6649]
_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
[
Cd Cd0 4 0.1108 0.0326 0.2229 1
Cd Cd1 4 0.4040 0.5644 0.8432 1
H H2 4 0.0052 0.6775 0.5133 1
H H3 4 0.0533 0.6944 0.3262 1
H H4 4 0.1416 0.5187 0.3768 1
H H5 4 0.1866 0.6266 0.4935 1
H H6 4 0.2406 0.2251 0.1479 1
H H7 4 0.2833 0.1169 0.0406 1
H H8 4 0.3284 0.1622 0.3898 1
H H9 4 0.4123 0.1717 0.2424 1
N N10 4 0.0275 0.0961 0.7071 1
N N11 4 0.0319 0.6361 0.4120 1
N N12 4 0.0681 0.1215 0.5840 1
N N13 4 0.1105 0.1521 0.4645 1
N N14 4 0.1239 0.5727 0.4711 1
N N15 4 0.1720 0.6784 0.1214 1
N N16 4 0.1992 0.6347 0.0012 1
N N17 4 0.2268 0.5908 0.8754 1
N N18 4 0.2602 0.1411 0.1563 1
N N19 4 0.2934 0.0983 0.7760 1
N N20 4 0.3488 0.1270 0.2797 1
N N21 4 0.3573 0.0474 0.7102 1
N N22 4 0.3860 0.6099 0.5526 1
N N23 4 0.4223 0.5052 0.1427 1
N N24 4 0.4294 0.6839 0.4870 1
N N25 4 0.4741 0.7446 0.9173 1
] | 3.322 | 0.339 | 0.5726 | 0.2274 |
MP | SnPHO5 | data_[Sn2P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3572]
_cell_length_b [5.3592]
_cell_length_c [7.5778]
_cell_angle_alpha [106.2436]
_cell_angle_beta [108.1740]
_cell_angle_gamma [98.6707]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnPHO5]
_chemical_formula_sum '[Sn2 P2 H2 O10]'
_cell_volume [191.5856]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 1 0.0000 0.0000 0.0000 1
Sn Sn1 1 0.5000 0.5000 0.5000 1
P P2 2 0.0947 0.4299 0.7619 1
H H3 2 0.3442 0.9774 0.3136 1
O O4 2 0.1765 0.2926 0.9168 1
O O5 2 0.1798 0.7388 0.8614 1
O O6 2 0.2240 0.6753 0.3493 1
O O7 2 0.2330 0.3485 0.6121 1
O O8 2 0.3431 0.1319 0.2649 1
] | 3.038 | 0.0 | 0.5512 | 0.0 |
MP | KB(CO2)4 | data_[K4B4C16O32]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.5240]
_cell_length_b [11.1265]
_cell_length_c [8.4222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KB(CO2)4]
_chemical_formula_sum '[K4 B4 C16 O32]'
_cell_volume [798.7706]
_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 0.0715 0.7500 1
B B1 4 0.0000 0.4282 0.2500 1
C C2 8 0.0000 0.2335 0.1583 1
C C3 8 0.0905 0.3765 0.7500 1
O O4 8 0.0000 0.1449 0.0733 1
O O5 8 0.0000 0.3476 0.1098 1
O O6 8 0.1391 0.4906 0.7500 1
O O7 8 0.1732 0.2873 0.7500 1
] | 3.488 | 0.054 | 0.5844 | 0.0577 |
MP | NaCe(PO3)4 | data_[Na4Ce4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3399]
_cell_length_b [13.3395]
_cell_length_c [12.4732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.8701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaCe(PO3)4]
_chemical_formula_sum '[Na4 Ce4 P16 O48]'
_cell_volume [989.6315]
_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 0.4340 0.7202 0.4347 1
Ce Ce1 4 0.0374 0.7183 0.5235 1
P P2 4 0.0732 0.5899 0.8023 1
P P3 4 0.1625 0.1271 0.3059 1
P P4 4 0.3824 0.1142 0.7642 1
P P5 4 0.4936 0.0997 0.2430 1
O O6 4 0.0206 0.6342 0.3397 1
O O7 4 0.1375 0.6104 0.7101 1
O O8 4 0.1513 0.0213 0.3650 1
O O9 4 0.1591 0.6605 0.9164 1
O O10 4 0.1866 0.2077 0.3976 1
O O11 4 0.1978 0.0799 0.7880 1
O O12 4 0.2841 0.1881 0.6531 1
O O13 4 0.3016 0.6642 0.2056 1
O O14 4 0.3102 0.1071 0.0968 1
O O15 4 0.4053 0.1215 0.3318 1
O O16 4 0.4120 0.6446 0.6026 1
O O17 4 0.4244 0.0138 0.7114 1
] | 0.319 | 0.006 | 0.1511 | 0.0101 |
MP | KSbCl6 | data_[K4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2718]
_cell_length_b [6.6302]
_cell_length_c [12.4448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KSbCl6]
_chemical_formula_sum '[K4 Sb4 Cl24]'
_cell_volume [991.3368]
_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 0.1124 0.2500 1
Sb Sb1 4 0.2500 0.2500 0.0000 1
Cl Cl2 8 0.0779 0.3784 0.8921 1
Cl Cl3 8 0.1514 0.0459 0.5396 1
Cl Cl4 8 0.2128 0.4134 0.1620 1
] | 2.084 | 0.0 | 0.4643 | 0.0 |
MP | Pr2Mn3(SbS3)4 | data_[Pr4Mn6Sb8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.0296]
_cell_length_b [3.9041]
_cell_length_c [14.9536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2Mn3(SbS3)4]
_chemical_formula_sum '[Pr4 Mn6 Sb8 S24]'
_cell_volume [942.0001]
_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 0.2405 0.0000 0.1372 1
Mn Mn1 4 0.1993 0.0000 0.3797 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
Sb Sb3 4 0.0385 0.5000 0.8145 1
Sb Sb4 4 0.1064 0.0000 0.5479 1
S S5 4 0.0582 0.0000 0.1979 1
S S6 4 0.0888 0.5000 0.6500 1
S S7 4 0.0996 0.5000 0.0210 1
S S8 4 0.1572 0.5000 0.4524 1
S S9 4 0.1675 0.0000 0.8949 1
S S10 4 0.2426 0.5000 0.2931 1
] | 0.176 | 0.027 | 0.0985 | 0.0335 |
MP | LiBiTe2 | data_[Li1Bi1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4382]
_cell_length_b [4.4382]
_cell_length_c [6.1961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiBiTe2]
_chemical_formula_sum '[Li1 Bi1 Te2]'
_cell_volume [122.0494]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Bi Bi1 1 0.5000 0.5000 0.5000 1
Te Te2 1 0.0000 0.0000 0.5000 1
Te Te3 1 0.5000 0.5000 0.0000 1
] | 0.0 | 0.096 | 0.0 | 0.09 |
MP | Li5Fe5(NiO6)2 | data_[Li10Fe10Ni4O24]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.1754]
_cell_length_b [8.9172]
_cell_length_c [9.8409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Fe5(NiO6)2]
_chemical_formula_sum '[Li10 Fe10 Ni4 O24]'
_cell_volume [447.2519]
_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 0.2354 0.9174 0.2383 1
Li Li1 4 0.2461 0.5863 0.2399 1
Li Li2 2 0.0000 0.0804 0.0000 1
Fe Fe3 4 0.2398 0.2447 0.2369 1
Fe Fe4 2 0.0000 0.4238 0.0000 1
Fe Fe5 2 0.0000 0.5794 0.5000 1
Fe Fe6 2 0.0000 0.9166 0.5000 1
Ni Ni7 2 0.0000 0.2485 0.5000 1
Ni Ni8 2 0.0000 0.7504 0.0000 1
O O9 4 0.1029 0.7486 0.3785 1
O O10 4 0.1141 0.2590 0.8732 1
O O11 4 0.1269 0.5868 0.8767 1
O O12 4 0.1353 0.0842 0.3813 1
O O13 4 0.1368 0.4148 0.3841 1
O O14 4 0.1433 0.9087 0.8754 1
] | 1.676 | 0.027 | 0.4169 | 0.0335 |
MP | Sr2NiMoO6 | data_[Sr4Ni2Mo2O12]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.6125]
_cell_length_b [5.6125]
_cell_length_c [8.0601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr2NiMoO6]
_chemical_formula_sum '[Sr4 Ni2 Mo2 O12]'
_cell_volume [253.8909]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Ni Ni1 2 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2008 0.7176 0.0000 1
O O4 4 0.0000 0.0000 0.2418 1
] | 2.309 | 0.0 | 0.4874 | 0.0 |
MP | Li2FeH4(SO5)2 | data_[Li4Fe2H8S4O20]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5842]
_cell_length_b [7.4250]
_cell_length_c [10.5316]
_cell_angle_alpha [101.9643]
_cell_angle_beta [98.6897]
_cell_angle_gamma [110.0712]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2FeH4(SO5)2]
_chemical_formula_sum '[Li4 Fe2 H8 S4 O20]'
_cell_volume [389.3199]
_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 0.1301 0.7061 0.8669 1
Li Li1 2 0.2080 0.7733 0.4198 1
Fe Fe2 2 0.4959 0.4849 0.7509 1
H H3 2 0.3353 0.8011 0.2057 1
H H4 2 0.3909 0.1164 0.1301 1
H H5 2 0.3991 0.0932 0.6788 1
H H6 2 0.4908 0.8111 0.7152 1
S S7 2 0.1326 0.2702 0.9350 1
S S8 2 0.1535 0.2621 0.4298 1
O O9 2 0.1214 0.8781 0.5874 1
O O10 2 0.1561 0.8402 0.0804 1
O O11 2 0.1587 0.3803 0.3292 1
O O12 2 0.1631 0.3899 0.8344 1
O O13 2 0.2210 0.4153 0.0731 1
O O14 2 0.2268 0.4028 0.5681 1
O O15 2 0.2774 0.1408 0.9221 1
O O16 2 0.3360 0.1586 0.4169 1
O O17 2 0.4312 0.7894 0.2909 1
O O18 2 0.4607 0.7775 0.7996 1
] | 4.242 | 0.049 | 0.6322 | 0.0535 |
MP | GaN | data_[Ga50N50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.9777]
_cell_length_b [11.1725]
_cell_length_c [11.4520]
_cell_angle_alpha [92.6859]
_cell_angle_beta [94.2446]
_cell_angle_gamma [90.4378]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GaN]
_chemical_formula_sum '[Ga50 N50]'
_cell_volume [1399.0904]
_cell_formula_units_Z [50]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0250 0.3258 0.4857 1
Ga Ga1 1 0.0488 0.5918 0.1857 1
Ga Ga2 1 0.0573 0.5902 0.9036 1
Ga Ga3 1 0.0650 0.8185 0.6783 1
Ga Ga4 1 0.0950 0.1400 0.2937 1
Ga Ga5 1 0.1119 0.0209 0.7794 1
Ga Ga6 1 0.1297 0.5705 0.6376 1
Ga Ga7 1 0.1344 0.3464 0.2084 1
Ga Ga8 1 0.1753 0.8143 0.3843 1
Ga Ga9 1 0.1880 0.0836 0.5209 1
Ga Ga10 1 0.2589 0.5580 0.1176 1
Ga Ga11 1 0.2828 0.3525 0.6591 1
Ga Ga12 1 0.2955 0.3854 0.9147 1
Ga Ga13 1 0.3195 0.9634 0.6421 1
Ga Ga14 1 0.3228 0.6301 0.8304 1
Ga Ga15 1 0.3434 0.8512 0.8846 1
Ga Ga16 1 0.3475 0.0369 0.2867 1
Ga Ga17 1 0.3529 0.7251 0.5571 1
Ga Ga18 1 0.3850 0.2422 0.4207 1
Ga Ga19 1 0.4034 0.1425 0.8252 1
Ga Ga20 1 0.4231 0.3442 0.2003 1
Ga Ga21 1 0.4453 0.6020 0.3266 1
Ga Ga22 1 0.4661 0.0935 0.1111 1
Ga Ga23 1 0.4808 0.8436 0.3129 1
Ga Ga24 1 0.5118 0.0442 0.4748 1
Ga Ga25 1 0.5123 0.4375 0.4673 1
Ga Ga26 1 0.5127 0.4451 0.7341 1
Ga Ga27 1 0.5321 0.4934 0.0244 1
Ga Ga28 1 0.5476 0.8978 0.6689 1
Ga Ga29 1 0.5949 0.6984 0.8078 1
Ga Ga30 1 0.6277 0.6796 0.5082 1
Ga Ga31 1 0.6674 0.1259 0.2224 1
Ga Ga32 1 0.6800 0.2467 0.9841 1
Ga Ga33 1 0.6813 0.6998 0.2644 1
Ga Ga34 1 0.7120 0.9437 0.3899 1
Ga Ga35 1 0.7334 0.9268 0.1296 1
Ga Ga36 1 0.7414 0.4915 0.3521 1
Ga Ga37 1 0.7417 0.2043 0.7893 1
Ga Ga38 1 0.7444 0.4703 0.6656 1
Ga Ga39 1 0.7593 0.2258 0.5182 1
Ga Ga40 1 0.7680 0.9358 0.6357 1
Ga Ga41 1 0.8097 0.9190 0.8957 1
Ga Ga42 1 0.8151 0.6633 0.9935 1
Ga Ga43 1 0.8227 0.3779 0.1842 1
Ga Ga44 1 0.8584 0.6686 0.7130 1
Ga Ga45 1 0.8791 0.7544 0.4272 1
Ga Ga46 1 0.9342 0.1119 0.1165 1
Ga Ga47 1 0.9566 0.8126 0.1440 1
Ga Ga48 1 0.9704 0.0879 0.5720 1
Ga Ga49 1 0.9958 0.3144 0.7470 1
N N50 1 0.0291 0.7443 0.2908 1
N N51 1 0.0369 0.6614 0.7521 1
N N52 1 0.1059 0.3936 0.6428 1
N N53 1 0.1404 0.2027 0.7906 1
N N54 1 0.1505 0.1753 0.0424 1
N N55 1 0.1800 0.7616 0.5578 1
N N56 1 0.1918 0.4293 0.3866 1
N N57 1 0.1938 0.0016 0.3597 1
N N58 1 0.2050 0.8584 0.1226 1
N N59 1 0.2240 0.1042 0.0337 1
N N60 1 0.2278 0.5372 0.9431 1
N N61 1 0.2455 0.5039 0.4407 1
N N62 1 0.2470 0.2426 0.8287 1
N N63 1 0.2634 0.7816 0.0919 1
N N64 1 0.2918 0.2225 0.5484 1
N N65 1 0.2965 0.9965 0.8093 1
N N66 1 0.3496 0.7461 0.3839 1
N N67 1 0.4305 0.5256 0.1632 1
N N68 1 0.4369 0.3310 0.0116 1
N N69 1 0.4610 0.9401 0.0120 1
N N70 1 0.4902 0.2170 0.9730 1
N N71 1 0.4989 0.5721 0.8736 1
N N72 1 0.5169 0.7156 0.6394 1
N N73 1 0.5221 0.8572 0.8438 1
N N74 1 0.5524 0.9239 0.9449 1
N N75 1 0.5615 0.1848 0.7034 1
N N76 1 0.5768 0.1709 0.5981 1
N N77 1 0.5966 0.3325 0.3245 1
N N78 1 0.6493 0.2372 0.3626 1
N N79 1 0.6613 0.9700 0.9703 1
N N80 1 0.6774 0.5030 0.5072 1
N N81 1 0.7011 0.4296 0.0382 1
N N82 1 0.7640 0.7555 0.1317 1
N N83 1 0.7714 0.7440 0.8476 1
N N84 1 0.7853 0.4860 0.9682 1
N N85 1 0.7860 0.2103 0.1292 1
N N86 1 0.7988 0.0547 0.5182 1
N N87 1 0.8152 0.3064 0.6745 1
N N88 1 0.8313 0.0411 0.7763 1
N N89 1 0.8593 0.4082 0.9226 1
N N90 1 0.8891 0.8055 0.6012 1
N N91 1 0.8991 0.9497 0.0526 1
N N92 1 0.9010 0.9501 0.3073 1
N N93 1 0.9077 0.5708 0.4375 1
N N94 1 0.9453 0.0920 0.7540 1
N N95 1 0.9561 0.0299 0.3543 1
N N96 1 0.9569 0.4390 0.8734 1
N N97 1 0.9865 0.4318 0.1872 1
N N98 1 0.9895 0.6706 0.0379 1
N N99 1 0.9961 0.5220 0.4787 1
] | 0.057 | 0.707 | 0.0417 | 0.369 |
MP | V9Sb7O32 | data_[V9Sb7O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6677]
_cell_length_b [7.8079]
_cell_length_c [15.3406]
_cell_angle_alpha [77.5661]
_cell_angle_beta [89.8797]
_cell_angle_gamma [89.9852]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V9Sb7O32]
_chemical_formula_sum '[V9 Sb7 O32]'
_cell_volume [545.9813]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0044 0.2493 0.2533 1
V V1 2 0.0080 0.6255 0.1289 1
V V2 2 0.4945 0.1871 0.4382 1
V V3 2 0.4961 0.0623 0.8110 1
V V4 1 0.0000 0.5000 0.5000 1
Sb Sb5 2 0.0027 0.8790 0.3773 1
Sb Sb6 2 0.4954 0.4414 0.6874 1
Sb Sb7 2 0.5000 0.6866 0.9328 1
Sb Sb8 1 0.0000 0.0000 0.0000 1
O O9 2 0.1888 0.1348 0.8896 1
O O10 2 0.1899 0.0149 0.2637 1
O O11 2 0.1911 0.3848 0.1408 1
O O12 2 0.1915 0.2616 0.5145 1
O O13 2 0.1952 0.5215 0.7629 1
O O14 2 0.1965 0.6415 0.3869 1
O O15 2 0.1973 0.8858 0.6415 1
O O16 2 0.2007 0.7652 0.0122 1
O O17 2 0.2913 0.3274 0.3231 1
O O18 2 0.2985 0.8219 0.8251 1
O O19 2 0.3002 0.2044 0.6997 1
O O20 2 0.3050 0.4487 0.9524 1
O O21 2 0.3056 0.9537 0.4509 1
O O22 2 0.3064 0.0795 0.0758 1
O O23 2 0.3098 0.5753 0.5766 1
O O24 2 0.3126 0.6975 0.2030 1
] | 0.615 | 0.009 | 0.2344 | 0.014 |
MP | Mg30BCO32 | data_[Mg30B1C1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.4963]
_cell_length_b [8.4963]
_cell_length_c [8.4954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30BCO32]
_chemical_formula_sum '[Mg30 B1 C1 O32]'
_cell_volume [613.2652]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2487 0.2486 1
Mg Mg1 8 0.2516 0.5000 0.2485 1
Mg Mg2 4 0.2500 0.2500 0.5000 1
Mg Mg3 4 0.2502 0.2502 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
B B8 1 0.0000 0.0000 0.0000 1
C C9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2500 0.2500 0.2498 1
O O11 4 0.0000 0.2484 0.0000 1
O O12 4 0.0000 0.2496 0.5000 1
O O13 4 0.0000 0.5000 0.2493 1
O O14 4 0.2478 0.5000 0.0000 1
O O15 4 0.2503 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2482 1
O O17 2 0.5000 0.5000 0.2517 1
] | 0.538 | 0.236 | 0.2151 | 0.176 |
MP | BaMn3Fe3O11 | data_[Ba4Mn12Fe12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.8573]
_cell_length_b [10.3860]
_cell_length_c [13.4883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaMn3Fe3O11]
_chemical_formula_sum '[Ba4 Mn12 Fe12 O44]'
_cell_volume [820.5466]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.3338 0.7492 1
Mn Mn1 8 0.2488 0.2500 0.0006 1
Mn Mn2 4 0.0000 0.4991 0.0011 1
Fe Fe3 4 0.0000 0.0023 0.1445 1
Fe Fe4 4 0.0000 0.0030 0.3570 1
Fe Fe5 4 0.0000 0.3294 0.2596 1
O O6 8 0.2270 0.0740 0.7515 1
O O7 8 0.2376 0.4090 0.9250 1
O O8 8 0.2381 0.4097 0.5761 1
O O9 4 0.0000 0.1464 0.2506 1
O O10 4 0.0000 0.1763 0.5780 1
O O11 4 0.0000 0.1766 0.9226 1
O O12 4 0.0000 0.3168 0.0818 1
O O13 4 0.0000 0.3189 0.4176 1
] | 0.695 | 0.03 | 0.2531 | 0.0364 |
MP | Ti3Pb3N5 | data_[Ti6Pb6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0615]
_cell_length_b [7.7023]
_cell_length_c [8.9408]
_cell_angle_alpha [101.6505]
_cell_angle_beta [98.0166]
_cell_angle_gamma [101.6322]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti3Pb3N5]
_chemical_formula_sum '[Ti6 Pb6 N10]'
_cell_volume [393.3061]
_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 2 0.0928 0.6914 0.0398 1
Ti Ti1 2 0.1274 0.9495 0.7331 1
Ti Ti2 2 0.3009 0.9998 0.3974 1
Pb Pb3 2 0.2320 0.5060 0.4404 1
Pb Pb4 2 0.3527 0.3665 0.7941 1
Pb Pb5 2 0.3924 0.1703 0.1001 1
N N6 2 0.0495 0.8420 0.2340 1
N N7 2 0.1549 0.1917 0.3980 1
N N8 2 0.2039 0.8558 0.9101 1
N N9 2 0.2052 0.4695 0.0418 1
N N10 2 0.3661 0.9533 0.6052 1
] | 0.004 | 0.323 | 0.0051 | 0.2199 |
MP | Mn2CuH12(NO2)4 | data_[Mn4Cu2H24N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5058]
_cell_length_b [9.2834]
_cell_length_c [10.9951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mn2CuH12(NO2)4]
_chemical_formula_sum '[Mn4 Cu2 H24 N8 O16]'
_cell_volume [557.9941]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0696 0.7500 0.5623 1
Mn Mn1 2 0.4683 0.2500 0.0674 1
Cu Cu2 2 0.2984 0.7500 0.2521 1
H H3 4 0.0719 0.1282 0.8823 1
H H4 4 0.0858 0.5026 0.1990 1
H H5 4 0.1939 0.5734 0.0767 1
H H6 4 0.3480 0.1271 0.6015 1
H H7 4 0.3931 0.5320 0.3957 1
H H8 4 0.4372 0.0199 0.7181 1
N N9 4 0.1017 0.5960 0.1504 1
N N10 4 0.4989 0.0904 0.6563 1
O O11 4 0.0425 0.1067 0.3812 1
O O12 4 0.3785 0.6064 0.8885 1
O O13 2 0.0018 0.2500 0.5868 1
O O14 2 0.2098 0.2500 0.1222 1
O O15 2 0.3637 0.7500 0.5918 1
O O16 2 0.4146 0.2500 0.9173 1
] | 0.578 | 0.43 | 0.2253 | 0.2675 |
MP | V6PbO15 | data_[V24Pb4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [10.4123]
_cell_length_b [7.4160]
_cell_length_c [15.6608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V6PbO15]
_chemical_formula_sum '[V24 Pb4 O60]'
_cell_volume [1139.9345]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0959 0.6244 0.5838 1
V V1 4 0.1031 0.1269 0.5816 1
V V2 4 0.1074 0.1232 0.3659 1
V V3 4 0.1172 0.6263 0.3700 1
V V4 4 0.4064 0.6233 0.5322 1
V V5 4 0.4104 0.1266 0.5331 1
Pb Pb6 4 0.3927 0.1171 0.2525 1
O O7 4 0.0053 0.1245 0.2514 1
O O8 4 0.0414 0.1321 0.0581 1
O O9 4 0.0485 0.6175 0.0702 1
O O10 4 0.0747 0.1230 0.8824 1
O O11 4 0.0749 0.6282 0.8823 1
O O12 4 0.2121 0.1233 0.5119 1
O O13 4 0.2157 0.1408 0.6841 1
O O14 4 0.2195 0.6050 0.6841 1
O O15 4 0.2229 0.6255 0.5078 1
O O16 4 0.2651 0.6260 0.3559 1
O O17 4 0.2698 0.1234 0.3651 1
O O18 4 0.4241 0.1191 0.0033 1
O O19 4 0.4285 0.6315 0.0074 1
O O20 4 0.4664 0.6192 0.6446 1
O O21 4 0.4697 0.1294 0.6467 1
] | 0.619 | 0.023 | 0.2354 | 0.0295 |
MP | Nb3Se5Cl7 | data_[Nb6Se10Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2308]
_cell_length_b [12.7933]
_cell_length_c [8.5908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nb3Se5Cl7]
_chemical_formula_sum '[Nb6 Se10 Cl14]'
_cell_volume [853.8004]
_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 0.0260 0.6102 0.0591 1
Nb Nb1 2 0.3981 0.7500 0.4741 1
Se Se2 4 0.1692 0.5258 0.8531 1
Se Se3 4 0.2740 0.0318 0.1237 1
Se Se4 2 0.4198 0.7500 0.7474 1
Cl Cl5 4 0.1551 0.6169 0.3860 1
Cl Cl6 4 0.4104 0.1187 0.5411 1
Cl Cl7 2 0.0556 0.2500 0.1744 1
Cl Cl8 2 0.1570 0.2500 0.8590 1
Cl Cl9 2 0.2784 0.7500 0.1252 1
] | 1.02 | 0.0 | 0.3185 | 0.0 |
MP | Li9Al(NiO4)2 | data_[Li36Al4Ni8O32]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.8270]
_cell_length_b [6.3703]
_cell_length_c [7.5100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li9Al(NiO4)2]
_chemical_formula_sum '[Li36 Al4 Ni8 O32]'
_cell_volume [757.1807]
_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 0.0695 0.5193 0.9635 1
Li Li1 8 0.1194 0.5070 0.3985 1
Li Li2 8 0.2119 0.0079 0.9493 1
Li Li3 4 0.1388 0.2500 0.1606 1
Li Li4 4 0.1610 0.7500 0.1707 1
Li Li5 4 0.1937 0.2500 0.6953 1
Al Al6 4 0.0055 0.7500 0.6588 1
Ni Ni7 4 0.0314 0.2500 0.7333 1
Ni Ni8 4 0.2000 0.7500 0.7020 1
O O9 8 0.0223 0.0257 0.2108 1
O O10 8 0.2210 0.0059 0.2240 1
O O11 4 0.0827 0.2500 0.4968 1
O O12 4 0.1018 0.7500 0.5390 1
O O13 4 0.1290 0.2500 0.9075 1
O O14 4 0.1427 0.7500 0.9306 1
] | 2.947 | 0.095 | 0.544 | 0.0893 |
MP | PrB2HF10 | data_[Pr2B4H2F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1403]
_cell_length_b [5.9322]
_cell_length_c [8.8610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PrB2HF10]
_chemical_formula_sum '[Pr2 B4 H2 F20]'
_cell_volume [347.1842]
_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 2 0.2318 0.7500 0.6579 1
B B1 2 0.2523 0.2500 0.9511 1
B B2 2 0.4183 0.7500 0.3061 1
H H3 2 0.0707 0.2500 0.1497 1
F F4 4 0.2530 0.0559 0.8581 1
F F5 4 0.4547 0.0547 0.6342 1
F F6 2 0.0000 0.0000 0.5000 1
F F7 2 0.0648 0.2500 0.2584 1
F F8 2 0.0756 0.2500 0.9868 1
F F9 2 0.2706 0.7500 0.3776 1
F F10 2 0.3353 0.7500 0.1390 1
F F11 2 0.4244 0.2500 0.0983 1
] | 7.752 | 0.0 | 0.7844 | 0.0 |
MP | Fe6O5F7 | data_[Fe6O5F7]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7775]
_cell_length_b [9.2552]
_cell_length_c [4.7873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Fe6O5F7]
_chemical_formula_sum '[Fe6 O5 F7]'
_cell_volume [211.3522]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.5084 0.1583 0.5142 1
Fe Fe1 2 0.9717 0.3491 0.9901 1
Fe Fe2 1 0.0083 0.0000 0.0089 1
Fe Fe3 1 0.5455 0.5000 0.4988 1
O O4 2 0.6878 0.3271 0.6846 1
O O5 1 0.3029 0.0000 0.3083 1
O O6 1 0.7049 0.0000 0.7097 1
O O7 1 0.7971 0.5000 0.2019 1
F F8 2 0.1937 0.1664 0.8119 1
F F9 2 0.2970 0.3300 0.2943 1
F F10 2 0.8049 0.1640 0.1988 1
F F11 1 0.2142 0.5000 0.7846 1
] | 0.846 | 0.11 | 0.2854 | 0.0999 |
MP | Sb2Ir | data_[Sb8Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6936]
_cell_length_b [6.6396]
_cell_length_c [6.7948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2Ir]
_chemical_formula_sum '[Sb8 Ir4]'
_cell_volume [273.8458]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1491 0.1350 0.8788 1
Sb Sb1 4 0.3446 0.6374 0.1787 1
Ir Ir2 4 0.2717 0.0010 0.2911 1
] | 0.51 | 0.0 | 0.2077 | 0.0 |
MP | LaC4NO11 | data_[La2C8N2O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [P-1]
_cell_length_a [7.7668]
_cell_length_b [8.6239]
_cell_length_c [9.6456]
_cell_angle_alpha [100.9790]
_cell_angle_beta [104.0180]
_cell_angle_gamma [103.3669]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaC4NO11]
_chemical_formula_sum '[La2 C8 N2 O22]'
_cell_volume [588.6858]
_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
[
La La0 2 0.1103 0.5467 0.8544 1
C C1 2 0.0262 0.5956 0.5106 1
C C2 2 0.3241 0.1666 0.2293 1
C C3 2 0.3754 0.1387 0.9177 1
C C4 2 0.4194 0.5709 0.2650 1
N N5 2 0.3579 0.0270 0.5589 1
O O6 2 0.0050 0.3551 0.6065 1
O O7 2 0.0416 0.3453 0.9825 1
O O8 2 0.0953 0.6843 0.6423 1
O O9 2 0.1771 0.1693 0.2393 1
O O10 2 0.2356 0.3799 0.9796 1
O O11 2 0.2414 0.0314 0.8988 1
O O12 2 0.2750 0.5952 0.2599 1
O O13 2 0.3190 0.9480 0.4373 1
O O14 2 0.4317 0.4463 0.7156 1
O O15 2 0.4733 0.1658 0.2223 1
O O16 2 0.4798 0.7645 0.0639 1
] | 0.372 | 0.636 | 0.1681 | 0.3454 |
MP | ZrF4 | data_[Zr1F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2310]
_cell_length_b [4.2310]
_cell_length_c [19.5856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrF4]
_chemical_formula_sum '[Zr1 F4]'
_cell_volume [350.6118]
_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
[
Zr Zr0 1 0.0000 0.0000 0.5000 1
F F1 2 0.0000 0.0000 0.4007 1
F F2 2 0.0000 0.5000 0.5000 1
] | 4.359 | 0.133 | 0.639 | 0.1153 |
MP | NaSr2LaTi4O12 | data_[Na3Sr6La3Ti12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.5307]
_cell_length_b [5.5307]
_cell_length_c [23.6207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [NaSr2LaTi4O12]
_chemical_formula_sum '[Na3 Sr6 La3 Ti12 O36]'
_cell_volume [722.5353]
_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
[
Na Na0 2 0.5000 0.5000 0.3336 1
Na Na1 1 0.0000 0.0000 0.5000 1
Sr Sr2 2 0.0000 0.0000 0.1669 1
Sr Sr3 2 0.5000 0.5000 0.1677 1
Sr Sr4 1 0.0000 0.0000 0.0000 1
Sr Sr5 1 0.5000 0.5000 0.0000 1
La La6 2 0.0000 0.0000 0.3338 1
La La7 1 0.5000 0.5000 0.5000 1
Ti Ti8 4 0.0000 0.5000 0.0837 1
Ti Ti9 4 0.0000 0.5000 0.2517 1
Ti Ti10 4 0.0000 0.5000 0.4172 1
O O11 4 0.0000 0.5000 0.1674 1
O O12 4 0.0000 0.5000 0.3340 1
O O13 4 0.2140 0.2140 0.5848 1
O O14 4 0.2141 0.2141 0.2527 1
O O15 4 0.2254 0.2254 0.9168 1
O O16 4 0.2731 0.2731 0.7491 1
O O17 4 0.2748 0.2748 0.0837 1
O O18 4 0.2866 0.2866 0.4187 1
O O19 2 0.0000 0.5000 0.0000 1
O O20 2 0.0000 0.5000 0.5000 1
] | 1.881 | 0.009 | 0.4417 | 0.014 |
MP | V6O7F5 | data_[V6O7F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.6921]
_cell_length_b [9.3188]
_cell_length_c [4.6988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [V6O7F5]
_chemical_formula_sum '[V6 O7 F5]'
_cell_volume [205.2292]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.5253 0.1753 0.4859 1
V V1 2 0.9917 0.3266 0.0165 1
V V2 1 0.5001 0.5000 0.5111 1
V V3 1 0.9569 0.0000 0.9926 1
O O4 2 0.3073 0.3425 0.3115 1
O O5 2 0.7023 0.3443 0.6998 1
O O6 2 0.8042 0.1686 0.1928 1
O O7 1 0.6867 0.0000 0.6818 1
F F8 2 0.1984 0.1646 0.7977 1
F F9 1 0.1982 0.5000 0.8155 1
F F10 1 0.3002 0.0000 0.2832 1
F F11 1 0.7996 0.5000 0.2073 1
] | 0.282 | 0.039 | 0.1386 | 0.0447 |
MP | LaGd3(BrO)4 | data_[La2Gd6Br8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Gd 1.2000 1.8000 1.0750
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.9511]
_cell_length_b [7.9067]
_cell_length_c [17.0098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LaGd3(BrO)4]
_chemical_formula_sum '[La2 Gd6 Br8 O8]'
_cell_volume [531.3927]
_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
[
La La0 2 0.5000 0.0000 0.9253 1
Gd Gd1 4 0.0000 0.2497 0.0689 1
Gd Gd2 2 0.5000 0.0000 0.4338 1
Br Br3 4 0.0000 0.2384 0.3331 1
Br Br4 2 0.5000 0.0000 0.1644 1
Br Br5 2 0.5000 0.0000 0.6671 1
O O6 4 0.5000 0.2470 0.5014 1
O O7 2 0.0000 0.0000 0.0007 1
O O8 2 0.0000 0.0000 0.5018 1
] | 2.859 | 0.005 | 0.5368 | 0.0088 |
MP | Nd5(Mo16O27)2 | data_[Nd10Mo64O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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 [11.1668]
_cell_length_b [9.3995]
_cell_length_c [25.3215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd5(Mo16O27)2]
_chemical_formula_sum '[Nd10 Mo64 O108]'
_cell_volume [2564.5463]
_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
[
Nd Nd0 4 0.2042 0.0443 0.1840 1
Nd Nd1 4 0.4592 0.5119 0.5963 1
Nd Nd2 2 0.0000 0.0000 0.5000 1
Mo Mo3 4 0.0712 0.6475 0.1997 1
Mo Mo4 4 0.0821 0.6528 0.4472 1
Mo Mo5 4 0.0877 0.6424 0.5754 1
Mo Mo6 4 0.0924 0.6349 0.8235 1
Mo Mo7 4 0.1586 0.1233 0.6412 1
Mo Mo8 4 0.1648 0.1380 0.7694 1
Mo Mo9 4 0.1729 0.1393 0.0209 1
Mo Mo10 4 0.1731 0.1227 0.8931 1
Mo Mo11 4 0.3295 0.6370 0.0445 1
Mo Mo12 4 0.3334 0.6530 0.1719 1
Mo Mo13 4 0.3336 0.6385 0.2981 1
Mo Mo14 4 0.3364 0.6491 0.9224 1
Mo Mo15 4 0.3949 0.1223 0.3553 1
Mo Mo16 4 0.4069 0.1479 0.4855 1
Mo Mo17 4 0.4174 0.1458 0.6139 1
Mo Mo18 4 0.4285 0.1374 0.7428 1
O O19 4 0.0007 0.0050 0.1179 1
O O20 4 0.0014 0.5011 0.1343 1
O O21 4 0.0017 0.5133 0.7578 1
O O22 4 0.0783 0.2075 0.5614 1
O O23 4 0.0828 0.2481 0.1942 1
O O24 4 0.0889 0.2431 0.9448 1
O O25 4 0.0968 0.2479 0.8267 1
O O26 4 0.1436 0.7128 0.0204 1
O O27 4 0.1633 0.7407 0.8935 1
O O28 4 0.1651 0.7488 0.7732 1
O O29 4 0.1722 0.7150 0.6568 1
O O30 4 0.2251 0.0041 0.9623 1
O O31 4 0.2451 0.0050 0.0944 1
O O32 4 0.2535 0.0158 0.8410 1
O O33 4 0.2662 0.5084 0.9750 1
O O34 4 0.2664 0.5080 0.1025 1
O O35 4 0.2673 0.5244 0.8496 1
O O36 4 0.3227 0.2216 0.2796 1
O O37 4 0.3271 0.2499 0.6672 1
O O38 4 0.3419 0.2465 0.9097 1
O O39 4 0.3538 0.2209 0.0433 1
O O40 4 0.4000 0.7335 0.7445 1
O O41 4 0.4215 0.7391 0.4977 1
O O42 4 0.4285 0.7151 0.3760 1
O O43 4 0.4337 0.7462 0.1204 1
O O44 4 0.4877 0.5009 0.1816 1
O O45 4 0.4897 0.5006 0.3112 1
] | 0.709 | 0.279 | 0.2563 | 0.1983 |
MP | B10H13 | data_[B80H104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.7292]
_cell_length_b [14.8059]
_cell_length_c [10.8612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [B10H13]
_chemical_formula_sum '[B80 H104]'
_cell_volume [1725.3511]
_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
[
B B0 8 0.0003 0.1168 0.6471 1
B B1 8 0.0522 0.0373 0.5333 1
B B2 8 0.0680 0.1564 0.5087 1
B B3 8 0.0882 0.0201 0.6904 1
B B4 8 0.1043 0.1260 0.7673 1
B B5 8 0.1087 0.2083 0.6480 1
B B6 8 0.1779 0.0816 0.4431 1
B B7 8 0.1843 0.5834 0.5239 1
B B8 8 0.2052 0.5032 0.0564 1
B B9 8 0.2266 0.1847 0.5138 1
H H10 8 0.0060 0.2017 0.4411 1
H H11 8 0.0514 0.5429 0.2486 1
H H12 8 0.0802 0.5714 0.4892 1
H H13 8 0.0835 0.2151 0.1718 1
H H14 8 0.0878 0.1407 0.8736 1
H H15 8 0.1084 0.6268 0.8333 1
H H16 8 0.1790 0.0538 0.7603 1
H H17 8 0.1810 0.0688 0.3345 1
H H18 8 0.1841 0.6597 0.5913 1
H H19 8 0.1930 0.1847 0.7312 1
H H20 8 0.2005 0.5301 0.6220 1
H H21 8 0.2312 0.7492 0.4628 1
H H22 8 0.2355 0.5797 0.0382 1
] | 3.251 | 0.007 | 0.5674 | 0.0115 |
MP | Mn2V2O7 | data_[Mn8V8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0073]
_cell_length_b [8.1102]
_cell_length_c [11.0514]
_cell_angle_alpha [86.9433]
_cell_angle_beta [71.5246]
_cell_angle_gamma [83.6836]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn2V2O7]
_chemical_formula_sum '[Mn8 V8 O28]'
_cell_volume [591.9614]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0815 0.1395 0.0784 1
Mn Mn1 2 0.1013 0.1153 0.5846 1
Mn Mn2 2 0.4041 0.4059 0.4059 1
Mn Mn3 2 0.4160 0.4048 0.9038 1
V V4 2 0.0535 0.5961 0.1502 1
V V5 2 0.0753 0.7176 0.6356 1
V V6 2 0.4320 0.8284 0.3689 1
V V7 2 0.4351 0.8511 0.8706 1
O O8 2 0.0015 0.3880 0.2062 1
O O9 2 0.0266 0.7145 0.2757 1
O O10 2 0.0543 0.9067 0.7151 1
O O11 2 0.1206 0.3309 0.9292 1
O O12 2 0.1222 0.3060 0.4226 1
O O13 2 0.1805 0.8892 0.4670 1
O O14 2 0.1881 0.9143 0.9636 1
O O15 2 0.3024 0.5943 0.5596 1
O O16 2 0.3070 0.5790 0.0543 1
O O17 2 0.3958 0.1809 0.0427 1
O O18 2 0.3998 0.1830 0.5448 1
O O19 2 0.4477 0.6762 0.7863 1
O O20 2 0.4541 0.6434 0.2927 1
O O21 2 0.4882 0.9834 0.2472 1
] | 1.454 | 0.004 | 0.3872 | 0.0073 |
MP | FeBi4S7 | data_[Fe2Bi8S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5555]
_cell_length_b [3.9015]
_cell_length_c [11.9205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FeBi4S7]
_chemical_formula_sum '[Fe2 Bi8 S14]'
_cell_volume [565.0910]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.5000 1
Bi Bi1 4 0.1189 0.0000 0.9173 1
Bi Bi2 4 0.1820 0.5000 0.3374 1
S S3 4 0.0289 0.0000 0.3197 1
S S4 4 0.1252 0.5000 0.5388 1
S S5 4 0.2490 0.5000 0.8567 1
S S6 2 0.0000 0.5000 0.0000 1
] | 0.354 | 0.119 | 0.1624 | 0.106 |
MP | Li4FeOF5 | data_[Li12Fe3O3F15]
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 [P3_1]
_cell_length_a [5.1543]
_cell_length_b [5.1543]
_cell_length_c [14.4338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [Li4FeOF5]
_chemical_formula_sum '[Li12 Fe3 O3 F15]'
_cell_volume [332.0858]
_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 0.0829 0.8472 0.8414 1
Li Li1 3 0.0924 0.2063 0.6676 1
Li Li2 3 0.1223 0.5522 0.4980 1
Li Li3 3 0.4426 0.2136 0.5068 1
Fe Fe4 3 0.4703 0.2502 0.9935 1
O O5 3 0.4603 0.1976 0.2522 1
F F6 3 0.0614 0.1947 0.4155 1
F F7 3 0.0778 0.8890 0.5822 1
F F8 3 0.0795 0.5291 0.7570 1
F F9 3 0.0861 0.5440 0.2443 1
F F10 3 0.4483 0.2618 0.7465 1
] | 2.973 | 0.108 | 0.5461 | 0.0985 |
MP | K3U3Si2O13 | data_[K6U6Si4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [9.6660]
_cell_length_b [9.6660]
_cell_length_c [8.4637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [K3U3Si2O13]
_chemical_formula_sum '[K6 U6 Si4 O26]'
_cell_volume [684.8362]
_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 6 0.0411 0.6149 0.2500 1
U U1 6 0.0000 0.2439 0.0000 1
Si Si2 4 0.3333 0.6667 0.5552 1
O O3 12 0.1789 0.5023 0.0080 1
O O4 6 0.0000 0.8089 0.0000 1
O O5 6 0.0012 0.2540 0.2500 1
O O6 2 0.3333 0.6667 0.7500 1
] | 0.484 | 0.0 | 0.2007 | 0.0 |
MP | Re2C3I4O3 | data_[Re16C24I32O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.6619]
_cell_length_b [8.8110]
_cell_length_c [12.8759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Re2C3I4O3]
_chemical_formula_sum '[Re16 C24 I32 O24]'
_cell_volume [2556.5464]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 8 0.0079 0.3631 0.6641 1
Re Re1 8 0.1615 0.1573 0.7547 1
C C2 8 0.1714 0.0453 0.3071 1
C C3 8 0.2050 0.1125 0.6384 1
C C4 8 0.2329 0.2186 0.8359 1
I I5 8 0.0250 0.3553 0.3961 1
I I6 8 0.0526 0.0766 0.6377 1
I I7 8 0.0975 0.2445 0.9250 1
I I8 8 0.1252 0.4501 0.6730 1
O O9 8 0.1766 0.1699 0.3378 1
O O10 8 0.2229 0.2474 0.1143 1
O O11 8 0.2320 0.0861 0.5684 1
] | 0.449 | 0.118 | 0.1909 | 0.1053 |
MP | LiV5O10 | data_[Li2V10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.2695]
_cell_length_b [13.8309]
_cell_length_c [5.5106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1085]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiV5O10]
_chemical_formula_sum '[Li2 V10 O20]'
_cell_volume [354.2589]
_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 0.9856 0.0000 1
V V1 2 0.0000 0.2079 0.0000 1
V V2 2 0.0000 0.2913 0.5000 1
V V3 2 0.0000 0.5115 0.5000 1
V V4 2 0.0000 0.5959 0.0000 1
V V5 2 0.0000 0.8948 0.5000 1
O O6 4 0.2175 0.1989 0.8067 1
O O7 4 0.2186 0.5035 0.2804 1
O O8 4 0.2228 0.5983 0.7919 1
O O9 4 0.2256 0.3003 0.2851 1
O O10 4 0.2338 0.9055 0.3072 1
] | 0.518 | 0.089 | 0.2099 | 0.0849 |
MP | Na2MnBSO7 | data_[Na4Mn2B2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3041]
_cell_length_b [7.0649]
_cell_length_c [9.0330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0319]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2MnBSO7]
_chemical_formula_sum '[Na4 Mn2 B2 S2 O14]'
_cell_volume [338.2758]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2376 0.0045 0.7929 1
Mn Mn1 2 0.2253 0.7500 0.3440 1
B B2 2 0.2738 0.7500 0.0775 1
S S3 2 0.2722 0.2500 0.4265 1
O O4 4 0.2065 0.0782 0.3405 1
O O5 2 0.0443 0.7500 0.1530 1
O O6 2 0.1379 0.2500 0.5704 1
O O7 2 0.2993 0.7500 0.9334 1
O O8 2 0.4471 0.7500 0.5364 1
O O9 2 0.4700 0.7500 0.1892 1
] | 1.368 | 0.094 | 0.3749 | 0.0886 |
MP | CoH19S3N5O11 | data_[Co4H76S12N20O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7261]
_cell_length_b [16.0185]
_cell_length_c [13.5610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH19S3N5O11]
_chemical_formula_sum '[Co4 H76 S12 N20 O44]'
_cell_volume [1453.7378]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.4807 0.1095 0.2525 1
H H1 4 0.0854 0.6929 0.8336 1
H H2 4 0.0875 0.0927 0.2672 1
H H3 4 0.1305 0.0908 0.1497 1
H H4 4 0.1512 0.7416 0.4183 1
H H5 4 0.1646 0.6473 0.1474 1
H H6 4 0.1698 0.0076 0.2194 1
H H7 4 0.1760 0.6910 0.2587 1
H H8 4 0.2848 0.2490 0.2355 1
H H9 4 0.2860 0.1608 0.3961 1
H H10 4 0.2963 0.0198 0.7037 1
H H11 4 0.3229 0.5991 0.3979 1
H H12 4 0.3561 0.2248 0.1251 1
H H13 4 0.4353 0.0951 0.0650 1
H H14 4 0.4435 0.5123 0.3876 1
H H15 4 0.4742 0.5522 0.7578 1
H H16 4 0.4759 0.0163 0.6282 1
H H17 4 0.4770 0.1007 0.4401 1
H H18 4 0.4815 0.7326 0.7861 1
H H19 4 0.4855 0.6988 0.0923 1
S S20 4 0.0801 0.5532 0.9701 1
S S21 4 0.1121 0.1493 0.9036 1
S S22 4 0.2186 0.6369 0.6001 1
N N23 4 0.1835 0.0711 0.2193 1
N N24 4 0.4018 0.2263 0.1998 1
N N25 4 0.4321 0.1458 0.3888 1
N N26 4 0.4455 0.0078 0.7001 1
N N27 4 0.4567 0.5757 0.3806 1
O O28 4 0.0070 0.0633 0.6325 1
O O29 4 0.0393 0.6243 0.0348 1
O O30 4 0.1074 0.7474 0.3473 1
O O31 4 0.1351 0.2259 0.8454 1
O O32 4 0.1788 0.0730 0.8578 1
O O33 4 0.1842 0.1583 0.0093 1
O O34 4 0.2238 0.6439 0.2175 1
O O35 4 0.2500 0.5544 0.5566 1
O O36 4 0.2860 0.7072 0.5412 1
O O37 4 0.2920 0.5276 0.9799 1
O O38 4 0.2948 0.6418 0.7062 1
] | 0.746 | 0.087 | 0.2645 | 0.0835 |
MP | Ca5NiN4 | data_[Ca10Ni2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.0532]
_cell_length_b [8.9411]
_cell_length_c [6.2218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ca5NiN4]
_chemical_formula_sum '[Ca10 Ni2 N8]'
_cell_volume [392.3667]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2375 0.1982 0.2681 1
Ca Ca1 2 0.0000 0.0000 0.7482 1
Ni Ni2 2 0.0000 0.5000 0.0409 1
N N3 4 0.0000 0.2123 0.5371 1
N N4 4 0.2456 0.5000 0.0011 1
] | 0.608 | 0.181 | 0.2327 | 0.145 |
MP | LiPrSn | data_[Li8Pr8Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.5976]
_cell_length_b [9.5976]
_cell_length_c [7.7643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiPrSn]
_chemical_formula_sum '[Li8 Pr8 Sn8]'
_cell_volume [619.3846]
_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 6 0.1663 0.3327 0.2119 1
Li Li1 2 0.3333 0.6667 0.8397 1
Pr Pr2 6 0.0257 0.5129 0.5044 1
Pr Pr3 2 0.0000 0.0000 0.4973 1
Sn Sn4 6 0.1670 0.3341 0.7712 1
Sn Sn5 2 0.3333 0.6667 0.2297 1
] | 0.005 | 0.0 | 0.0061 | 0.0 |
MP | Li8Bi2(MoO4)7 | data_[Li32Bi8Mo28O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [21.5064]
_cell_length_b [21.5064]
_cell_length_c [5.3800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Li8Bi2(MoO4)7]
_chemical_formula_sum '[Li32 Bi8 Mo28 O112]'
_cell_volume [2488.3927]
_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 0.0012 0.7565 0.5027 1
Li Li1 8 0.0690 0.6242 0.5049 1
Li Li2 8 0.0700 0.3741 0.4938 1
Li Li3 8 0.2478 0.2479 0.3324 1
Bi Bi4 8 0.0003 0.1409 0.9987 1
Mo Mo5 8 0.0950 0.2841 0.0142 1
Mo Mo6 8 0.0957 0.7164 0.9860 1
Mo Mo7 8 0.1298 0.8690 0.5004 1
Mo Mo8 2 0.0000 0.0000 0.5000 1
Mo Mo9 2 0.0000 0.5000 0.2500 1
O O10 8 0.0013 0.4317 0.4420 1
O O11 8 0.0458 0.9530 0.7080 1
O O12 8 0.0537 0.6969 0.7092 1
O O13 8 0.0542 0.3004 0.2960 1
O O14 8 0.0547 0.2227 0.8302 1
O O15 8 0.0548 0.7775 0.1695 1
O O16 8 0.0704 0.8280 0.6803 1
O O17 8 0.0724 0.1702 0.3163 1
O O18 8 0.0928 0.3540 0.8333 1
O O19 8 0.0942 0.9057 0.2248 1
O O20 8 0.0967 0.6476 0.1718 1
O O21 8 0.1742 0.2664 0.0743 1
O O22 8 0.1743 0.7351 0.9196 1
O O23 8 0.1860 0.8133 0.4193 1
] | 2.969 | 0.002 | 0.5458 | 0.0042 |
MP | ZrF4 | data_[Zr12F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9973]
_cell_length_b [10.1164]
_cell_length_c [7.8385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrF4]
_chemical_formula_sum '[Zr12 F48]'
_cell_volume [770.2311]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.2057 0.4288 0.3332 1
Zr Zr1 4 0.0000 0.2139 0.7500 1
F F2 8 0.1094 0.2935 0.0765 1
F F3 8 0.1171 0.0551 0.9555 1
F F4 8 0.1192 0.3780 0.7824 1
F F5 8 0.1220 0.1526 0.6479 1
F F6 8 0.2124 0.4711 0.6060 1
F F7 4 0.0000 0.3963 0.2500 1
F F8 4 0.2500 0.2500 0.5000 1
] | 4.611 | 0.004 | 0.6529 | 0.0073 |
MP | AlInCl4 | data_[Al4In4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0203]
_cell_length_b [7.1488]
_cell_length_c [9.4373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlInCl4]
_chemical_formula_sum '[Al4 In4 Cl16]'
_cell_volume [743.4873]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0670 0.7500 0.6888 1
In In1 4 0.1858 0.7500 0.1870 1
Cl Cl2 8 0.0750 0.5048 0.8231 1
Cl Cl3 4 0.0998 0.2500 0.4288 1
Cl Cl4 4 0.2230 0.7500 0.5513 1
] | 4.186 | 0.0 | 0.6289 | 0.0 |
MP | Na2ZnGeO4 | data_[Na4Zn2Ge2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4278]
_cell_length_b [5.6800]
_cell_length_c [9.0270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Na2ZnGeO4]
_chemical_formula_sum '[Na4 Zn2 Ge2 O8]'
_cell_volume [222.0091]
_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 0.2388 0.3241 0.2482 1
Na Na1 2 0.4965 0.1780 0.0034 1
Zn Zn2 2 0.9995 0.1871 0.4980 1
Ge Ge3 2 0.7557 0.3143 0.7506 1
O O4 2 0.0566 0.2943 0.7253 1
O O5 2 0.4092 0.2045 0.5446 1
O O6 2 0.6969 0.3830 0.2763 1
O O7 2 0.8729 0.1529 0.9537 1
] | 2.64 | 0.0 | 0.5182 | 0.0 |
MP | Ba2MgHg | data_[Ba4Mg2Hg2]
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
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.6055]
_cell_length_b [14.2094]
_cell_length_c [19.2908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2MgHg]
_chemical_formula_sum '[Ba4 Mg2 Hg2]'
_cell_volume [3729.3987]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2642 0.0000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.0000 1
] | 0.069 | 1.414 | 0.0484 | 0.5504 |
MP | VWN3 | data_[V4W4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3929]
_cell_length_b [6.6851]
_cell_length_c [8.7579]
_cell_angle_alpha [73.1592]
_cell_angle_beta [87.7569]
_cell_angle_gamma [77.4561]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VWN3]
_chemical_formula_sum '[V4 W4 N12]'
_cell_volume [294.8901]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.2990 0.5135 0.7128 1
V V1 2 0.3043 0.4164 0.0698 1
W W2 2 0.2507 0.1120 0.9103 1
W W3 2 0.2539 0.7388 0.3241 1
N N4 2 0.0628 0.9503 0.1485 1
N N5 2 0.0980 0.4552 0.8871 1
N N6 2 0.1517 0.7022 0.5328 1
N N7 2 0.3484 0.4795 0.2666 1
N N8 2 0.4061 0.2204 0.7049 1
N N9 2 0.4973 0.1605 0.0739 1
] | 0.058 | 0.36 | 0.0423 | 0.237 |
MP | Li6V(BO3)3 | data_[Li24V4B12O36]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0482]
_cell_length_b [16.2947]
_cell_length_c [6.5529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li6V(BO3)3]
_chemical_formula_sum '[Li24 V4 B12 O36]'
_cell_volume [727.8586]
_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 0.0651 0.0053 0.6791 1
Li Li1 4 0.1355 0.0548 0.0871 1
Li Li2 4 0.2705 0.2074 0.1349 1
Li Li3 4 0.3058 0.5373 0.9489 1
Li Li4 4 0.4164 0.7062 0.9519 1
Li Li5 4 0.4606 0.0312 0.8303 1
V V6 4 0.0778 0.6832 0.1677 1
B B7 4 0.0828 0.6385 0.6541 1
B B8 4 0.2778 0.1248 0.4992 1
B B9 4 0.4302 0.6186 0.3116 1
O O10 4 0.0028 0.6654 0.4495 1
O O11 4 0.1054 0.5549 0.6857 1
O O12 4 0.1079 0.0784 0.4659 1
O O13 4 0.1220 0.6955 0.8175 1
O O14 4 0.2425 0.2055 0.4339 1
O O15 4 0.2628 0.5717 0.2341 1
O O16 4 0.3995 0.0826 0.0764 1
O O17 4 0.4013 0.7010 0.2607 1
O O18 4 0.4597 0.0917 0.5811 1
] | 2.494 | 0.069 | 0.505 | 0.0698 |
MP | TbAgS2 | data_[Tb8Ag8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.6797]
_cell_length_b [7.6773]
_cell_length_c [12.6520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TbAgS2]
_chemical_formula_sum '[Tb8 Ag8 S16]'
_cell_volume [745.9542]
_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
[
Tb Tb0 2 0.0012 0.7833 0.7531 1
Tb Tb1 2 0.2462 0.0279 0.4973 1
Tb Tb2 2 0.2530 0.5296 0.9966 1
Tb Tb3 2 0.4979 0.7753 0.2542 1
Ag Ag4 2 0.0003 0.2811 0.7135 1
Ag Ag5 2 0.2447 0.0306 0.9770 1
Ag Ag6 2 0.2542 0.5287 0.4738 1
Ag Ag7 2 0.4974 0.7785 0.8007 1
S S8 2 0.0215 0.8012 0.9731 1
S S9 2 0.0241 0.3024 0.4651 1
S S10 2 0.2278 0.0524 0.7151 1
S S11 2 0.2279 0.0082 0.2772 1
S S12 2 0.2720 0.5497 0.7771 1
S S13 2 0.2729 0.5056 0.2146 1
S S14 2 0.4746 0.2536 0.9657 1
S S15 2 0.4803 0.7586 0.4733 1
] | 1.568 | 0.006 | 0.4028 | 0.0101 |
MP | CoBiO4 | data_[Co4Bi4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.6958]
_cell_length_b [6.8099]
_cell_length_c [8.5683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CoBiO4]
_chemical_formula_sum '[Co4 Bi4 O16]'
_cell_volume [332.3435]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2500 0.2500 0.2500 1
Bi Bi1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.0613 0.2482 1
O O3 8 0.2497 0.2500 0.4743 1
] | 0.514 | 0.051 | 0.2088 | 0.0552 |
MP | Y2Ti2S2O5 | data_[Y4Ti4S4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
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 [3.7960]
_cell_length_b [3.7960]
_cell_length_c [23.0907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Y2Ti2S2O5]
_chemical_formula_sum '[Y4 Ti4 S4 O10]'
_cell_volume [332.7282]
_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 0.0000 0.0000 0.3333 1
Ti Ti1 4 0.0000 0.0000 0.0785 1
S S2 4 0.0000 0.0000 0.2052 1
O O3 8 0.0000 0.5000 0.0992 1
O O4 2 0.0000 0.0000 0.0000 1
] | 0.788 | 0.0 | 0.2734 | 0.0 |
MP | Na3PH12CO11 | data_[Na12P4H48C4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9876]
_cell_length_b [12.3657]
_cell_length_c [11.9875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3PH12CO11]
_chemical_formula_sum '[Na12 P4 H48 C4 O44]'
_cell_volume [1122.0176]
_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 0.0010 0.1645 0.7313 1
Na Na1 4 0.3434 0.5690 0.7408 1
Na Na2 4 0.3584 0.2405 0.2262 1
P P3 4 0.1389 0.5896 0.2916 1
H H4 4 0.0977 0.1194 0.0301 1
H H5 4 0.1311 0.7360 0.1067 1
H H6 4 0.1403 0.0429 0.6336 1
H H7 4 0.1600 0.6893 0.5127 1
H H8 4 0.1925 0.1136 0.5549 1
H H9 4 0.2291 0.0617 0.0028 1
H H10 4 0.3182 0.5945 0.1392 1
H H11 4 0.3998 0.0791 0.8659 1
H H12 4 0.4041 0.7419 0.8959 1
H H13 4 0.4117 0.6346 0.5429 1
H H14 4 0.4180 0.1817 0.5064 1
H H15 4 0.4840 0.0813 0.2665 1
C C16 4 0.1081 0.0866 0.2912 1
O O17 4 0.1274 0.6869 0.5800 1
O O18 4 0.1487 0.1197 0.6133 1
O O19 4 0.1600 0.6036 0.1730 1
O O20 4 0.1786 0.5057 0.8199 1
O O21 4 0.1895 0.1778 0.3212 1
O O22 4 0.2115 0.0203 0.8609 1
O O23 4 0.2132 0.6879 0.3878 1
O O24 4 0.2191 0.0894 0.0772 1
O O25 4 0.4294 0.5915 0.1392 1
O O26 4 0.4972 0.2024 0.6002 1
O O27 4 0.4977 0.1154 0.8647 1
] | 4.32 | 0.084 | 0.6367 | 0.0813 |
MP | Fe3P2O9 | data_[Fe12P8O36]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3064]
_cell_length_b [9.9887]
_cell_length_c [9.6053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3P2O9]
_chemical_formula_sum '[Fe12 P8 O36]'
_cell_volume [693.7916]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0570 0.1184 0.4340 1
Fe Fe1 4 0.2660 0.6234 0.7808 1
Fe Fe2 4 0.4163 0.6146 0.5229 1
P P3 4 0.0176 0.1716 0.1409 1
P P4 4 0.3844 0.5940 0.1698 1
O O5 4 0.0402 0.7418 0.7543 1
O O6 4 0.1182 0.0539 0.2612 1
O O7 4 0.1492 0.2443 0.0978 1
O O8 4 0.1595 0.6275 0.5139 1
O O9 4 0.1765 0.5425 0.0737 1
O O10 4 0.3477 0.0550 0.9233 1
O O11 4 0.3941 0.6863 0.3025 1
O O12 4 0.4199 0.6751 0.0493 1
O O13 4 0.4850 0.5285 0.7661 1
] | 0.13 | 0.122 | 0.0786 | 0.108 |
MP | Li3Ti(Si2O5)3 | data_[Li12Ti4Si24O60]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.0175]
_cell_length_b [7.9395]
_cell_length_c [9.8881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li3Ti(Si2O5)3]
_chemical_formula_sum '[Li12 Ti4 Si24 O60]'
_cell_volume [1178.9688]
_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 0.2418 0.5013 0.4980 1
Li Li1 4 0.0653 0.2500 0.9200 1
Ti Ti2 4 0.2486 0.7500 0.2455 1
Si Si3 8 0.0988 0.0582 0.2021 1
Si Si4 8 0.0993 0.5607 0.7956 1
Si Si5 4 0.0974 0.2500 0.4691 1
Si Si6 4 0.0983 0.7500 0.5284 1
O O7 8 0.0004 0.0219 0.8373 1
O O8 8 0.1029 0.0862 0.3661 1
O O9 8 0.1053 0.5853 0.6311 1
O O10 8 0.1711 0.0721 0.8506 1
O O11 8 0.1800 0.5569 0.1536 1
O O12 4 0.0000 0.2500 0.5434 1
O O13 4 0.0988 0.2500 0.1290 1
O O14 4 0.1060 0.7500 0.8646 1
O O15 4 0.1815 0.7500 0.4281 1
O O16 4 0.1823 0.2500 0.5662 1
] | 0.169 | 0.059 | 0.0956 | 0.0618 |
MP | Rb3H(SO4)2 | data_[Rb12H4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.5341]
_cell_length_b [5.9833]
_cell_length_c [10.3399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Rb3H(SO4)2]
_chemical_formula_sum '[Rb12 H4 S8 O32]'
_cell_volume [939.6475]
_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 0.0036 0.2570 0.2502 1
Rb Rb1 4 0.1893 0.2748 0.6520 1
Rb Rb2 4 0.3070 0.2276 0.3483 1
H H3 4 0.4977 0.4648 0.0109 1
S S4 4 0.1133 0.2158 0.9645 1
S S5 4 0.3816 0.2773 0.0360 1
O O6 4 0.0145 0.1704 0.9477 1
O O7 4 0.1252 0.4288 0.8968 1
O O8 4 0.1514 0.2309 0.1092 1
O O9 4 0.1526 0.0248 0.9047 1
O O10 4 0.3474 0.4726 0.0961 1
O O11 4 0.3485 0.2671 0.8917 1
O O12 4 0.3714 0.0662 0.1036 1
O O13 4 0.4855 0.3116 0.0582 1
] | 5.0 | 0.0 | 0.6731 | 0.0 |
MP | Tl5NO5 | data_[Tl5N1O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.9222]
_cell_length_b [11.5544]
_cell_length_c [5.6444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tl5NO5]
_chemical_formula_sum '[Tl5 N1 O5]'
_cell_volume [255.1979]
_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
[
Tl Tl0 2 0.0813 0.1694 0.2192 1
Tl Tl1 2 0.6128 0.3264 0.6829 1
Tl Tl2 1 0.5847 0.0000 0.6988 1
N N3 1 0.0198 0.5000 0.1059 1
O O4 2 0.5501 0.1586 0.9648 1
O O5 1 0.1798 0.5000 0.5291 1
O O6 1 0.3251 0.5000 0.0866 1
O O7 1 0.9193 0.5000 0.3458 1
] | 0.214 | 0.519 | 0.1137 | 0.3031 |
MP | RbUCrO6 | data_[Rb4U4Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2213]
_cell_length_b [8.4175]
_cell_length_c [10.6006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbUCrO6]
_chemical_formula_sum '[Rb4 U4 Cr4 O24]'
_cell_volume [622.7748]
_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 0.0333 0.7412 0.8618 1
U U1 4 0.4890 0.5195 0.6770 1
Cr Cr2 4 0.3900 0.1426 0.4440 1
O O3 4 0.1628 0.1314 0.4317 1
O O4 4 0.2296 0.5587 0.6237 1
O O5 4 0.2520 0.5191 0.2654 1
O O6 4 0.4280 0.2102 0.2868 1
O O7 4 0.4647 0.5605 0.8948 1
O O8 4 0.4713 0.1573 0.0070 1
] | 1.596 | 0.0 | 0.4065 | 0.0 |
MP | CsTbZnTe3 | data_[Cs4Tb4Zn4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4404]
_cell_length_b [17.3097]
_cell_length_c [11.7842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsTbZnTe3]
_chemical_formula_sum '[Cs4 Tb4 Zn4 Te12]'
_cell_volume [905.7696]
_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 0.2454 0.7500 1
Tb Tb1 4 0.0000 0.5000 0.0000 1
Zn Zn2 4 0.0000 0.0387 0.2500 1
Te Te3 8 0.0000 0.1198 0.0563 1
Te Te4 4 0.0000 0.4422 0.2500 1
] | 1.357 | 0.0 | 0.3733 | 0.0 |
MP | Cs3BiF6 | data_[Cs12Bi4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2131]
_cell_length_b [10.2131]
_cell_length_c [10.2131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3BiF6]
_chemical_formula_sum '[Cs12 Bi4 F24]'
_cell_volume [1065.3164]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2231 1
] | 4.589 | 0.0 | 0.6517 | 0.0 |
MP | Li2UBr6 | data_[Li12U6Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.9671]
_cell_length_b [6.9671]
_cell_length_c [41.2456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Li2UBr6]
_chemical_formula_sum '[Li12 U6 Br36]'
_cell_volume [1733.8593]
_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
[
Li Li0 4 0.0000 0.0000 0.0827 1
Li Li1 4 0.3333 0.6667 0.9160 1
Li Li2 2 0.3333 0.6667 0.2500 1
Li Li3 2 0.3333 0.6667 0.7500 1
U U4 4 0.3333 0.6667 0.0833 1
U U5 2 0.0000 0.0000 0.2500 1
Br Br6 12 0.0001 0.3328 0.2122 1
Br Br7 12 0.0004 0.3340 0.0455 1
Br Br8 12 0.0008 0.3341 0.3789 1
] | 0.326 | 0.012 | 0.1534 | 0.0176 |
MP | Sr4C2N5 | data_[Sr16C8N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0319]
_cell_length_b [7.1008]
_cell_length_c [7.2737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr4C2N5]
_chemical_formula_sum '[Sr16 C8 N20]'
_cell_volume [660.9738]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0394 0.7301 0.5075 1
Sr Sr1 4 0.1718 0.0942 0.7680 1
Sr Sr2 4 0.3221 0.6767 0.6504 1
Sr Sr3 4 0.3891 0.1591 0.5293 1
C C4 4 0.1363 0.0079 0.2818 1
C C5 4 0.4652 0.5184 0.3837 1
N N6 4 0.0302 0.0226 0.2871 1
N N7 4 0.1705 0.0794 0.1234 1
N N8 4 0.2060 0.5854 0.9232 1
N N9 4 0.3617 0.0095 0.8572 1
N N10 4 0.4790 0.0678 0.2461 1
] | 1.02 | 0.12 | 0.3185 | 0.1067 |
MP | LiCr10O15 | data_[Li4Cr40O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [11.5870]
_cell_length_b [10.3849]
_cell_length_c [9.4458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [LiCr10O15]
_chemical_formula_sum '[Li4 Cr40 O60]'
_cell_volume [1136.6171]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Cr Cr1 16 0.1266 0.0827 0.3525 1
Cr Cr2 16 0.2415 0.1609 0.8872 1
Cr Cr3 8 0.0000 0.1879 0.6332 1
O O4 16 0.1302 0.2309 0.4925 1
O O5 16 0.1317 0.0930 0.7388 1
O O6 8 0.0000 0.1387 0.2293 1
O O7 8 0.2418 0.0000 0.5000 1
O O8 8 0.2500 0.1836 0.2500 1
O O9 4 0.0000 0.0000 0.5000 1
] | 0.204 | 0.109 | 0.1098 | 0.0992 |
MP | ErTl(WO4)2 | data_[Er4Tl4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8739]
_cell_length_b [10.6009]
_cell_length_c [7.4743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.1534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ErTl(WO4)2]
_chemical_formula_sum '[Er4 Tl4 W8 O32]'
_cell_volume [658.5310]
_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
[
Er Er0 4 0.0000 0.2240 0.2500 1
Tl Tl1 4 0.0000 0.2027 0.7500 1
W W2 8 0.1956 0.4948 0.2206 1
O O3 8 0.0205 0.3902 0.4648 1
O O4 8 0.1284 0.0850 0.1903 1
O O5 8 0.1893 0.4299 0.9434 1
O O6 8 0.2185 0.1568 0.6189 1
] | 2.908 | 0.0 | 0.5409 | 0.0 |
MP | In3(PO4)2 | data_[In24P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [11.3284]
_cell_length_b [11.3284]
_cell_length_c [11.3284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [In3(PO4)2]
_chemical_formula_sum '[In24 P16 O64]'
_cell_volume [1453.7997]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 24 0.0000 0.2500 0.7556 1
P P1 16 0.0461 0.5461 0.9539 1
O O2 48 0.0368 0.1187 0.6269 1
O O3 16 0.0346 0.0346 0.0346 1
] | 3.132 | 0.0 | 0.5585 | 0.0 |
MP | DyCrGeO5 | data_[Dy4Cr4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cr 1.6600 1.4000 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.4533]
_cell_length_b [8.4864]
_cell_length_c [5.8111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [DyCrGeO5]
_chemical_formula_sum '[Dy4 Cr4 Ge4 O20]'
_cell_volume [367.5626]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1434 0.8266 0.5000 1
Cr Cr1 4 0.0000 0.5000 0.2496 1
Ge Ge2 4 0.1171 0.1445 0.0000 1
O O3 8 0.1117 0.2826 0.2501 1
O O4 4 0.0000 0.0000 0.2120 1
O O5 4 0.1565 0.5818 0.0000 1
O O6 4 0.1685 0.5576 0.5000 1
] | 2.83 | 0.006 | 0.5344 | 0.0101 |
MP | BaY2NiO5 | data_[Ba2Y4Ni2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8030]
_cell_length_b [5.8177]
_cell_length_c [11.4578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaY2NiO5]
_chemical_formula_sum '[Ba2 Y4 Ni2 O10]'
_cell_volume [253.5051]
_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 0.5000 0.0000 1
Y Y1 4 0.0000 0.0000 0.2033 1
Ni Ni2 2 0.0000 0.5000 0.5000 1
O O3 8 0.0000 0.2594 0.3506 1
O O4 2 0.0000 0.0000 0.0000 1
] | 2.3 | 0.01 | 0.4865 | 0.0152 |
MP | KLaSiSe4 | data_[K2La2Si2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8922]
_cell_length_b [7.0705]
_cell_length_c [9.1839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KLaSiSe4]
_chemical_formula_sum '[K2 La2 Si2 Se8]'
_cell_volume [425.8224]
_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 0.2655 0.9873 0.0640 1
La La1 2 0.2313 0.0004 0.5519 1
Si Si2 2 0.2131 0.4696 0.3165 1
Se Se3 2 0.0146 0.7368 0.2810 1
Se Se4 2 0.0240 0.7310 0.7328 1
Se Se5 2 0.4051 0.4284 0.5676 1
Se Se6 2 0.4080 0.4686 0.1582 1
] | 2.208 | 0.0 | 0.4772 | 0.0 |
MP | Li2VO2F | data_[Li8V4O8F4]
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 [C2/m]
_cell_length_a [12.9852]
_cell_length_b [2.9468]
_cell_length_c [5.9639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2VO2F]
_chemical_formula_sum '[Li8 V4 O8 F4]'
_cell_volume [222.1654]
_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 0.0001 0.0000 0.2257 1
Li Li1 4 0.1666 0.5000 0.0717 1
V V2 4 0.1704 0.5000 0.5920 1
O O3 4 0.1629 0.0000 0.8131 1
O O4 4 0.1663 0.0000 0.3489 1
F F5 2 0.0000 0.5000 0.0000 1
F F6 2 0.0000 0.5000 0.5000 1
] | 1.403 | 0.053 | 0.38 | 0.0569 |
MP | TlVCl3 | data_[Tl2V2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.0393]
_cell_length_b [7.0393]
_cell_length_c [6.2580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TlVCl3]
_chemical_formula_sum '[Tl2 V2 Cl6]'
_cell_volume [268.5528]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.3333 0.6667 0.7500 1
V V1 2 0.0000 0.0000 0.0000 1
Cl Cl2 6 0.1585 0.3171 0.2500 1
] | 0.273 | 0.003 | 0.1354 | 0.0058 |
MP | Cs8Na4Y3HoCl24 | data_[Cs8Na4Y3Ho1Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [7.7023]
_cell_length_b [10.8940]
_cell_length_c [15.4229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Cs8Na4Y3HoCl24]
_chemical_formula_sum '[Cs8 Na4 Y3 Ho1 Cl24]'
_cell_volume [1294.1233]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2499 0.2499 1
Cs Cs1 2 0.5000 0.2499 0.0000 1
Cs Cs2 2 0.5000 0.2500 0.5000 1
Na Na3 2 0.5000 0.0000 0.2498 1
Na Na4 1 0.0000 0.5000 0.0000 1
Na Na5 1 0.0000 0.5000 0.5000 1
Y Y6 2 0.5000 0.5000 0.2500 1
Y Y7 1 0.0000 0.0000 0.5000 1
Ho Ho8 1 0.0000 0.0000 0.0000 1
Cl Cl9 4 0.2412 0.0000 0.1206 1
Cl Cl10 4 0.2429 0.0000 0.3786 1
Cl Cl11 4 0.2570 0.5000 0.1286 1
Cl Cl12 4 0.2571 0.5000 0.3714 1
Cl Cl13 4 0.5000 0.2570 0.2500 1
Cl Cl14 2 0.0000 0.2412 0.0000 1
Cl Cl15 2 0.0000 0.2429 0.5000 1
] | 5.079 | 0.0 | 0.6771 | 0.0 |
MP | In6WO12 | data_[In18W3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.6615]
_cell_length_b [9.6615]
_cell_length_c [9.0841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [In6WO12]
_chemical_formula_sum '[In18 W3 O36]'
_cell_volume [734.3429]
_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 18 0.0324 0.2483 0.6439 1
W W1 3 0.0000 0.0000 0.0000 1
O O2 18 0.0162 0.1768 0.8810 1
O O3 18 0.0189 0.2191 0.3951 1
] | 1.768 | 0.015 | 0.4283 | 0.021 |
MP | KV(IO4)2 | data_[K4V4I8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
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 [9.7930]
_cell_length_b [5.3085]
_cell_length_c [16.4869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KV(IO4)2]
_chemical_formula_sum '[K4 V4 I8 O32]'
_cell_volume [801.3494]
_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 0.0861 0.2272 0.9097 1
V V1 4 0.3008 0.7201 0.8141 1
I I2 4 0.2259 0.2250 0.6799 1
I I3 4 0.4381 0.6739 0.5715 1
O O4 4 0.0742 0.2388 0.5789 1
O O5 4 0.1563 0.5530 0.2233 1
O O6 4 0.1605 0.0349 0.2411 1
O O7 4 0.2645 0.6807 0.9046 1
O O8 4 0.3021 0.6811 0.6238 1
O O9 4 0.3833 0.1283 0.0155 1
O O10 4 0.3961 0.0542 0.8352 1
O O11 4 0.4521 0.5571 0.8234 1
] | 2.74 | 0.0 | 0.5269 | 0.0 |
MP | Ca2CuH6(CO2)6 | data_[Ca8Cu4H24C24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.5626]
_cell_length_b [8.9247]
_cell_length_c [6.5670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2CuH6(CO2)6]
_chemical_formula_sum '[Ca8 Cu4 H24 C24 O48]'
_cell_volume [1300.0672]
_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 8 0.1595 0.3690 0.9366 1
Cu Cu1 4 0.0000 0.0951 0.7500 1
H H2 8 0.0196 0.3391 0.4369 1
H H3 8 0.1182 0.0371 0.3708 1
H H4 8 0.2142 0.1024 0.5046 1
C C5 8 0.0575 0.3494 0.5696 1
C C6 8 0.1010 0.0964 0.2233 1
C C7 8 0.2356 0.1110 0.6699 1
O O8 8 0.0470 0.0645 0.1328 1
O O9 8 0.0607 0.2548 0.7181 1
O O10 8 0.0959 0.4520 0.5733 1
O O11 8 0.1350 0.1872 0.1560 1
O O12 8 0.2100 0.1866 0.7907 1
O O13 8 0.2143 0.4570 0.2732 1
] | 0.856 | 0.159 | 0.2874 | 0.1317 |
MP | CoH32C8S4(NO5)2 | data_[Co2H64C16S8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2210]
_cell_length_b [10.7148]
_cell_length_c [11.9113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH32C8S4(NO5)2]
_chemical_formula_sum '[Co2 H64 C16 S8 N4 O20]'
_cell_volume [1074.7275]
_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
[
Co Co0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0851 0.1627 0.2052 1
H H2 4 0.1099 0.1014 0.8685 1
H H3 4 0.1179 0.1379 0.5819 1
H H4 4 0.1549 0.0026 0.5136 1
H H5 4 0.1738 0.5093 0.1723 1
H H6 4 0.1787 0.0328 0.2606 1
H H7 4 0.1851 0.5367 0.4119 1
H H8 4 0.3089 0.2442 0.0709 1
H H9 4 0.3412 0.2314 0.7918 1
H H10 4 0.3478 0.1234 0.5009 1
H H11 4 0.4035 0.0828 0.8771 1
H H12 4 0.4165 0.0019 0.2333 1
H H13 4 0.4184 0.5718 0.1117 1
H H14 4 0.4360 0.5920 0.2696 1
H H15 4 0.4591 0.6752 0.6357 1
H H16 4 0.4903 0.6977 0.8486 1
C C17 4 0.1883 0.0524 0.6067 1
C C18 4 0.3834 0.1732 0.5945 1
C C19 4 0.4158 0.1492 0.8137 1
C C20 4 0.4580 0.5289 0.2097 1
S S21 4 0.1495 0.7006 0.6116 1
S S22 4 0.1578 0.7127 0.7863 1
N N23 4 0.3608 0.0866 0.6811 1
O O24 4 0.0101 0.2177 0.7518 1
O O25 4 0.1435 0.0983 0.1894 1
O O26 4 0.1606 0.0391 0.9445 1
O O27 4 0.2386 0.5990 0.8687 1
O O28 4 0.2443 0.6718 0.3589 1
] | 2.597 | 0.179 | 0.5144 | 0.1438 |
MP | LiVPO5 | data_[Li4V4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.4190]
_cell_length_b [7.5901]
_cell_length_c [8.2976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiVPO5]
_chemical_formula_sum '[Li4 V4 P4 O20]'
_cell_volume [404.2712]
_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 0.1017 0.3743 0.2524 1
V V1 4 0.1206 0.0795 0.9034 1
P P2 4 0.1032 0.1928 0.5992 1
O O3 4 0.0718 0.3820 0.5380 1
O O4 4 0.0766 0.6282 0.7867 1
O O5 4 0.1063 0.2257 0.0488 1
O O6 4 0.1350 0.0740 0.4502 1
O O7 4 0.2095 0.8248 0.2203 1
] | 3.164 | 0.056 | 0.5609 | 0.0594 |
MP | MnB2F8 | data_[Mn4B8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7211]
_cell_length_b [5.5609]
_cell_length_c [11.1206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnB2F8]
_chemical_formula_sum '[Mn4 B8 F32]'
_cell_volume [539.3103]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2473 0.7500 0.8986 1
B B1 4 0.0057 0.2500 0.8455 1
B B2 4 0.1459 0.7500 0.5933 1
F F3 8 0.1030 0.0424 0.8399 1
F F4 8 0.1658 0.5411 0.5218 1
F F5 4 0.0064 0.2500 0.3595 1
F F6 4 0.0682 0.7500 0.0402 1
F F7 4 0.0969 0.7500 0.2479 1
F F8 4 0.2465 0.2500 0.1880 1
] | 6.615 | 0.0 | 0.7439 | 0.0 |
MP | LiSc(GeO3)2 | data_[Li4Sc4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
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 [9.8333]
_cell_length_b [9.2212]
_cell_length_c [5.5313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiSc(GeO3)2]
_chemical_formula_sum '[Li4 Sc4 Ge8 O24]'
_cell_volume [489.0680]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2547 0.5087 0.5326 1
Sc Sc1 4 0.2509 0.1465 0.5309 1
Ge Ge2 4 0.0493 0.6610 0.7549 1
Ge Ge3 4 0.4466 0.6631 0.1900 1
O O4 4 0.1192 0.0117 0.3096 1
O O5 4 0.1201 0.7149 0.4980 1
O O6 4 0.1355 0.1706 0.8118 1
O O7 4 0.3669 0.5047 0.2572 1
O O8 4 0.3675 0.1683 0.2477 1
O O9 4 0.3905 0.6920 0.8614 1
] | 3.606 | 0.01 | 0.5924 | 0.0152 |
MP | RbNa3SnO4 | data_[Rb16Na48Sn16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.9665]
_cell_length_b [12.9665]
_cell_length_c [15.2619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [RbNa3SnO4]
_chemical_formula_sum '[Rb16 Na48 Sn16 O64]'
_cell_volume [2565.9848]
_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
[
Rb Rb0 16 0.2307 0.2364 0.7086 1
Na Na1 16 0.0033 0.1366 0.8039 1
Na Na2 16 0.0220 0.1581 0.0681 1
Na Na3 16 0.0303 0.6593 0.6891 1
Sn Sn4 16 0.0371 0.1765 0.3203 1
O O5 16 0.0398 0.8495 0.2093 1
O O6 16 0.0537 0.3257 0.8243 1
O O7 16 0.0793 0.3245 0.3100 1
O O8 16 0.0907 0.3358 0.5766 1
] | 2.348 | 0.0 | 0.4912 | 0.0 |
MP | Mg30FeCoO32 | data_[Mg30Fe1Co1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5201]
_cell_length_b [8.5201]
_cell_length_c [8.5196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30FeCoO32]
_chemical_formula_sum '[Mg30 Fe1 Co1 O32]'
_cell_volume [618.4562]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2502 0.2509 1
Mg Mg1 8 0.2498 0.5000 0.2497 1
Mg Mg2 4 0.2496 0.2496 0.0000 1
Mg Mg3 4 0.2505 0.2505 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Fe Fe8 1 0.0000 0.0000 0.0000 1
Co Co9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2496 0.2496 0.2510 1
O O11 4 0.0000 0.2494 0.5000 1
O O12 4 0.0000 0.2576 0.0000 1
O O13 4 0.0000 0.5000 0.2510 1
O O14 4 0.2501 0.5000 0.5000 1
O O15 4 0.2506 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2446 1
O O17 2 0.5000 0.5000 0.2508 1
] | 0.01 | 0.035 | 0.0106 | 0.0411 |
MP | Cs3Ge9(H3N)2 | data_[Cs12Ge36H24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7538]
_cell_length_b [14.9507]
_cell_length_c [18.2276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3Ge9(H3N)2]
_chemical_formula_sum '[Cs12 Ge36 H24 N8]'
_cell_volume [2314.5665]
_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 0.2148 0.7326 0.6532 1
Cs Cs1 4 0.2609 0.0508 0.4860 1
Cs Cs2 4 0.3339 0.1058 0.8902 1
Ge Ge3 4 0.0131 0.2099 0.5946 1
Ge Ge4 4 0.0239 0.0737 0.0411 1
Ge Ge5 4 0.0705 0.2127 0.2372 1
Ge Ge6 4 0.0916 0.0332 0.1976 1
Ge Ge7 4 0.1455 0.6443 0.4027 1
Ge Ge8 4 0.1960 0.2049 0.0448 1
Ge Ge9 4 0.3129 0.2410 0.6980 1
Ge Ge10 4 0.3293 0.0742 0.1587 1
Ge Ge11 4 0.3405 0.1275 0.2982 1
H H12 4 0.1304 0.0148 0.6355 1
H H13 4 0.1331 0.5469 0.2097 1
H H14 4 0.2942 0.5324 0.2041 1
H H15 4 0.2968 0.6494 0.9097 1
H H16 4 0.3396 0.5966 0.8449 1
H H17 4 0.4361 0.6875 0.8939 1
N N18 4 0.1753 0.5439 0.1680 1
N N19 4 0.3894 0.6292 0.9018 1
] | 1.185 | 0.0 | 0.3466 | 0.0 |
MP | La2Se2O | data_[La8Se8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0375]
_cell_length_b [7.5091]
_cell_length_c [7.4949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2Se2O]
_chemical_formula_sum '[La8 Se8 O4]'
_cell_volume [501.1348]
_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 0.1426 0.5525 0.7549 1
La La1 4 0.4261 0.1483 0.6751 1
Se Se2 4 0.0786 0.2230 0.5286 1
Se Se3 4 0.3201 0.6295 0.4341 1
O O4 4 0.3854 0.0837 0.3512 1
] | 2.138 | 0.001 | 0.47 | 0.0024 |
MP | Ca5V3O13 | data_[Ca10V6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.0155]
_cell_length_b [10.0155]
_cell_length_c [6.9564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Ca5V3O13]
_chemical_formula_sum '[Ca10 V6 O26]'
_cell_volume [604.3085]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0144 0.7624 0.9592 1
Ca Ca1 2 0.3333 0.6667 0.2118 1
Ca Ca2 2 0.3333 0.6667 0.7064 1
V V3 6 0.0290 0.4017 0.9583 1
O O4 6 0.0839 0.3311 0.1524 1
O O5 6 0.0913 0.3429 0.7599 1
O O6 6 0.1362 0.6047 0.9640 1
O O7 6 0.1675 0.6672 0.4562 1
O O8 2 0.0000 0.0000 0.4583 1
] | 0.599 | 0.004 | 0.2305 | 0.0073 |
MP | Zr(TeCl)6 | data_[Zr4Te24Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [11.3815]
_cell_length_b [11.4410]
_cell_length_c [13.1411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Zr(TeCl)6]
_chemical_formula_sum '[Zr4 Te24 Cl24]'
_cell_volume [1711.1700]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.2632 0.7075 0.2500 1
Te Te1 8 0.1848 0.1009 0.0963 1
Te Te2 8 0.3859 0.1354 0.5315 1
Te Te3 4 0.0237 0.2500 0.0000 1
Te Te4 4 0.2740 0.2419 0.7500 1
Cl Cl5 8 0.1564 0.5904 0.1150 1
Cl Cl6 8 0.3644 0.6717 0.6183 1
Cl Cl7 4 0.0985 0.6547 0.7500 1
Cl Cl8 4 0.4195 0.5571 0.2500 1
] | 1.013 | 0.007 | 0.3172 | 0.0115 |
MP | YAg3(PS4)2 | data_[Y4Ag12P8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2235]
_cell_length_b [9.3433]
_cell_length_c [9.4907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [YAg3(PS4)2]
_chemical_formula_sum '[Y4 Ag12 P8 S32]'
_cell_volume [1274.6548]
_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 0.0347 0.2500 1
Ag Ag1 8 0.1526 0.3831 0.7747 1
Ag Ag2 4 0.0000 0.4300 0.2500 1
P P3 8 0.0977 0.2421 0.0678 1
S S4 8 0.0413 0.1760 0.5790 1
S S5 8 0.1251 0.4462 0.0226 1
S S6 8 0.1345 0.2360 0.3131 1
S S7 8 0.1673 0.0937 0.0191 1
] | 2.004 | 0.0 | 0.4556 | 0.0 |
MP | BiH14C4S8N5O | data_[Bi4H56C16S32N20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5384]
_cell_length_b [13.8586]
_cell_length_c [17.0641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiH14C4S8N5O]
_chemical_formula_sum '[Bi4 H56 C16 S32 N20 O4]'
_cell_volume [2008.8483]
_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
[
Bi Bi0 4 0.3152 0.7417 0.3532 1
H H1 4 0.0366 0.5640 0.6773 1
H H2 4 0.0454 0.5463 0.5756 1
H H3 4 0.0526 0.6564 0.0535 1
H H4 4 0.0968 0.7233 0.1260 1
H H5 4 0.1085 0.1477 0.0501 1
H H6 4 0.1307 0.1395 0.3472 1
H H7 4 0.1365 0.2259 0.9733 1
H H8 4 0.1470 0.0385 0.5585 1
H H9 4 0.2314 0.1623 0.2669 1
H H10 4 0.2391 0.0937 0.6436 1
H H11 4 0.2514 0.0537 0.3104 1
H H12 4 0.3288 0.1515 0.3575 1
H H13 4 0.4414 0.0393 0.8528 1
H H14 4 0.4936 0.1423 0.9112 1
C C15 4 0.0016 0.1193 0.6213 1
C C16 4 0.1117 0.5403 0.3719 1
C C17 4 0.3313 0.2037 0.0538 1
C C18 4 0.4482 0.6474 0.7020 1
S S19 4 0.0068 0.6879 0.7954 1
S S20 4 0.1632 0.5988 0.9437 1
S S21 4 0.1812 0.5991 0.4570 1
S S22 4 0.1818 0.5675 0.2839 1
S S23 4 0.3661 0.7393 0.1896 1
S S24 4 0.3923 0.1471 0.1414 1
S S25 4 0.4545 0.2227 0.5073 1
S S26 4 0.4564 0.5894 0.7915 1
N N27 4 0.0006 0.0277 0.8734 1
N N28 4 0.1394 0.0814 0.6064 1
N N29 4 0.1845 0.1882 0.0215 1
N N30 4 0.2347 0.1263 0.3203 1
N N31 4 0.4917 0.1060 0.8587 1
O O32 4 0.0058 0.6928 0.0956 1
] | 2.848 | 0.051 | 0.5359 | 0.0552 |
MP | Mn2VPO7 | data_[Mn4V2P2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.6613]
_cell_length_b [8.8144]
_cell_length_c [4.8504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn2VPO7]
_chemical_formula_sum '[Mn4 V2 P2 O14]'
_cell_volume [277.5607]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1248 0.1905 0.2805 1
V V1 2 0.3524 0.5000 0.6851 1
P P2 2 0.3952 0.0000 0.8753 1
O O3 4 0.3591 0.3356 0.4905 1
O O4 4 0.3942 0.1449 0.0549 1
O O5 2 0.0006 0.0000 0.0281 1
O O6 2 0.0949 0.5000 0.7544 1
O O7 2 0.2162 0.0000 0.6054 1
] | 1.598 | 0.002 | 0.4068 | 0.0042 |
MP | Al8(Pb3O7)3 | data_[Al32Pb36O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [13.4703]
_cell_length_b [13.4703]
_cell_length_c [13.4703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Al8(Pb3O7)3]
_chemical_formula_sum '[Al32 Pb36 O84]'
_cell_volume [2444.1820]
_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 24 0.0454 0.6070 0.2184 1
Al Al1 8 0.0745 0.0745 0.0745 1
Pb Pb2 24 0.0432 0.6235 0.7346 1
Pb Pb3 8 0.2245 0.2245 0.2245 1
Pb Pb4 4 0.0000 0.0000 0.5000 1
O O5 24 0.0067 0.1696 0.3848 1
O O6 24 0.0472 0.0541 0.2031 1
O O7 24 0.1210 0.6904 0.2882 1
O O8 8 0.1078 0.6078 0.8922 1
O O9 4 0.0000 0.0000 0.0000 1
] | 2.834 | 0.0 | 0.5348 | 0.0 |
MP | Cs5YO4 | data_[Cs10Y2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [8.6193]
_cell_length_b [9.9443]
_cell_length_c [7.0075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cs5YO4]
_chemical_formula_sum '[Cs10 Y2 O8]'
_cell_volume [600.6260]
_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 8 0.2370 0.1871 0.2550 1
Cs Cs1 2 0.0000 0.5000 0.1832 1
Y Y2 2 0.0000 0.0000 0.7776 1
O O3 4 0.0000 0.1866 0.9464 1
O O4 4 0.2150 0.0000 0.6130 1
] | 1.624 | 0.014 | 0.4102 | 0.0199 |
MP | H6CN2O3 | data_[H24C4N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7158]
_cell_length_b [6.5861]
_cell_length_c [6.5900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H6CN2O3]
_chemical_formula_sum '[H24 C4 N8 O12]'
_cell_volume [465.0864]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0560 0.1138 0.3101 1
H H1 8 0.1570 0.6209 0.8146 1
H H2 4 0.0464 0.7500 0.5230 1
H H3 4 0.0626 0.7500 0.9739 1
C C4 4 0.0016 0.7500 0.6724 1
N N5 4 0.1006 0.7500 0.8306 1
N N6 4 0.2009 0.2500 0.7657 1
O O7 8 0.2442 0.5833 0.2257 1
O O8 4 0.0929 0.2500 0.8422 1
] | 3.365 | 0.377 | 0.5757 | 0.2447 |
MP | Nb10Pb14O39 | data_[Nb20Pb28O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [12.9295]
_cell_length_b [9.5058]
_cell_length_c [17.2072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Nb10Pb14O39]
_chemical_formula_sum '[Nb20 Pb28 O78]'
_cell_volume [2084.3289]
_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 2 0.0056 0.7998 0.8413 1
Nb Nb1 2 0.0061 0.0811 0.3182 1
Nb Nb2 2 0.0143 0.9805 0.6752 1
Nb Nb3 2 0.0156 0.0457 0.0163 1
Nb Nb4 2 0.2297 0.7787 0.0852 1
Nb Nb5 2 0.2821 0.3048 0.4195 1
Nb Nb6 2 0.4748 0.4696 0.8230 1
Nb Nb7 2 0.4968 0.0549 0.5102 1
Nb Nb8 2 0.4968 0.5733 0.1829 1
Nb Nb9 2 0.4996 0.7980 0.3419 1
Pb Pb10 2 0.0088 0.2752 0.5130 1
Pb Pb11 2 0.0202 0.2515 0.8251 1
Pb Pb12 2 0.2199 0.7667 0.3769 1
Pb Pb13 2 0.2298 0.5754 0.5736 1
Pb Pb14 2 0.2378 0.0259 0.2501 1
Pb Pb15 2 0.2409 0.2832 0.7299 1
Pb Pb16 2 0.2444 0.9639 0.5758 1
Pb Pb17 2 0.2552 0.4504 0.9342 1
Pb Pb18 2 0.2598 0.7827 0.7755 1
Pb Pb19 2 0.2654 0.0452 0.9337 1
Pb Pb20 2 0.2705 0.5360 0.2409 1
Pb Pb21 2 0.2833 0.2423 0.1256 1
Pb Pb22 2 0.4818 0.7876 0.6867 1
Pb Pb23 2 0.4887 0.7531 0.9846 1
O O24 2 0.0303 0.0017 0.9104 1
O O25 2 0.0471 0.6086 0.5838 1
O O26 2 0.0510 0.2300 0.0661 1
O O27 2 0.0562 0.9472 0.5744 1
O O28 2 0.0577 0.4200 0.9298 1
O O29 2 0.0643 0.1290 0.2157 1
O O30 2 0.0649 0.7715 0.7185 1
O O31 2 0.0665 0.4402 0.2341 1
O O32 2 0.0694 0.6439 0.3492 1
O O33 2 0.0754 0.4321 0.7224 1
O O34 2 0.1314 0.6476 0.0359 1
O O35 2 0.1380 0.3241 0.4190 1
O O36 2 0.1396 0.0563 0.7265 1
O O37 2 0.1426 0.9984 0.3580 1
O O38 2 0.1437 0.7652 0.8753 1
O O39 2 0.1569 0.9787 0.0577 1
O O40 2 0.1841 0.7699 0.4949 1
O O41 2 0.1878 0.8113 0.1888 1
O O42 2 0.2060 0.2690 0.8536 1
O O43 2 0.2909 0.7601 0.6482 1
O O44 2 0.2988 0.2900 0.3159 1
O O45 2 0.3160 0.2522 0.0070 1
O O46 2 0.3286 0.8570 0.0259 1
O O47 2 0.3436 0.6590 0.1368 1
O O48 2 0.3456 0.5439 0.7764 1
O O49 2 0.3475 0.4792 0.4525 1
O O50 2 0.3519 0.1436 0.4726 1
O O51 2 0.3608 0.2826 0.6252 1
O O52 2 0.3946 0.9652 0.7573 1
O O53 2 0.3999 0.4093 0.1856 1
O O54 2 0.4303 0.9322 0.2620 1
O O55 2 0.4365 0.1244 0.1486 1
O O56 2 0.4381 0.6207 0.2959 1
O O57 2 0.4395 0.9211 0.5697 1
O O58 2 0.4401 0.2636 0.7827 1
O O59 2 0.4451 0.4212 0.9239 1
O O60 2 0.4498 0.7311 0.4406 1
O O61 2 0.4586 0.0761 0.9166 1
O O62 2 0.4891 0.5056 0.5921 1
] | 2.225 | 0.096 | 0.479 | 0.09 |
MP | Na2SiH16O11 | data_[Na8Si4H64O44]
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
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 [8.9372]
_cell_length_b [13.5401]
_cell_length_c [10.0543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2SiH16O11]
_chemical_formula_sum '[Na8 Si4 H64 O44]'
_cell_volume [1059.9629]
_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 0.3388 0.2342 0.2566 1
Na Na1 4 0.3476 0.0754 0.9876 1
Si Si2 4 0.2886 0.5788 0.9948 1
H H3 4 0.0180 0.1527 0.5027 1
H H4 4 0.0414 0.5301 0.7777 1
H H5 4 0.0491 0.1809 0.7737 1
H H6 4 0.0692 0.1100 0.0702 1
H H7 4 0.1417 0.5937 0.3608 1
H H8 4 0.1425 0.2451 0.4157 1
H H9 4 0.1585 0.6364 0.6430 1
H H10 4 0.1638 0.5767 0.2144 1
H H11 4 0.1741 0.7335 0.5578 1
H H12 4 0.1874 0.0319 0.1928 1
H H13 4 0.2077 0.1113 0.5395 1
H H14 4 0.3677 0.6820 0.2496 1
H H15 4 0.3840 0.6078 0.6186 1
H H16 4 0.4501 0.7424 0.8927 1
H H17 4 0.4513 0.0550 0.7441 1
H H18 4 0.4652 0.0954 0.5184 1
O O19 4 0.1395 0.1720 0.5378 1
O O20 4 0.1402 0.5427 0.2908 1
O O21 4 0.1441 0.5728 0.8036 1
O O22 4 0.1609 0.6591 0.5503 1
O O23 4 0.1610 0.2083 0.8460 1
O O24 4 0.1880 0.0847 0.1260 1
O O25 4 0.2038 0.6423 0.0793 1
O O26 4 0.3478 0.0322 0.5595 1
O O27 4 0.4546 0.6407 0.0021 1
O O28 4 0.4762 0.7016 0.3434 1
O O29 4 0.4928 0.5743 0.6441 1
] | 4.639 | 0.011 | 0.6544 | 0.0164 |
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