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 | LiSc(SiO3)2 | data_[Li4Sc4Si8O24]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4983]
_cell_length_b [9.0477]
_cell_length_c [5.4079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiSc(SiO3)2]
_chemical_formula_sum '[Li4 Sc4 Si8 O24]'
_cell_volume [454.8046]
_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 0.2501 0.5044 0.5029 1
Sc Sc1 4 0.2500 0.1442 0.5031 1
Si Si2 4 0.0488 0.6635 0.7684 1
Si Si3 4 0.4512 0.6635 0.2256 1
O O4 4 0.1049 0.7488 0.0400 1
O O5 4 0.1205 0.5006 0.7801 1
O O6 4 0.1290 0.1666 0.7899 1
O O7 4 0.3708 0.1661 0.2160 1
O O8 4 0.3777 0.5021 0.2280 1
O O9 4 0.3966 0.7384 0.9444 1
] | 4.958 | 0.004 | 0.671 | 0.0073 |
MP | RbPr(SO6)2 | data_[Rb4Pr4S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4302]
_cell_length_b [20.3026]
_cell_length_c [9.0650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbPr(SO6)2]
_chemical_formula_sum '[Rb4 Pr4 S8 O48]'
_cell_volume [1179.0530]
_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 0.1610 0.7127 0.1284 1
Pr Pr1 4 0.3723 0.1352 0.7102 1
S S2 4 0.1892 0.5739 0.7752 1
S S3 4 0.3797 0.2197 0.0894 1
O O4 4 0.0041 0.1126 0.6891 1
O O5 4 0.1334 0.5073 0.7306 1
O O6 4 0.1745 0.1238 0.4658 1
O O7 4 0.1869 0.2395 0.6128 1
O O8 4 0.2385 0.5811 0.3264 1
O O9 4 0.2769 0.5255 0.2732 1
O O10 4 0.2832 0.6133 0.6568 1
O O11 4 0.3264 0.0224 0.8678 1
O O12 4 0.3467 0.5769 0.9079 1
O O13 4 0.3641 0.1974 0.9328 1
O O14 4 0.4031 0.1653 0.1943 1
O O15 4 0.4409 0.7319 0.8861 1
] | 0.463 | 0.619 | 0.1949 | 0.3395 |
MP | Rb3Ta2AgSe12 | data_[Rb12Ta8Ag4Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0319]
_cell_length_b [14.3129]
_cell_length_c [18.0900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3Ta2AgSe12]
_chemical_formula_sum '[Rb12 Ta8 Ag4 Se48]'
_cell_volume [2290.3573]
_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 0.1620 0.6060 0.6572 1
Rb Rb1 4 0.2796 0.0853 0.5052 1
Rb Rb2 4 0.3503 0.5852 0.2767 1
Ta Ta3 4 0.0776 0.7217 0.9197 1
Ta Ta4 4 0.2857 0.2214 0.2727 1
Ag Ag5 4 0.3822 0.6732 0.0808 1
Se Se6 4 0.0107 0.1838 0.2423 1
Se Se7 4 0.0982 0.5988 0.4360 1
Se Se8 4 0.0998 0.5758 0.8400 1
Se Se9 4 0.1065 0.6633 0.0539 1
Se Se10 4 0.1493 0.1155 0.6746 1
Se Se11 4 0.1554 0.1666 0.1085 1
Se Se12 4 0.1714 0.2243 0.8653 1
Se Se13 4 0.3486 0.7315 0.9281 1
Se Se14 4 0.3969 0.0659 0.3242 1
Se Se15 4 0.4264 0.2127 0.6958 1
Se Se16 4 0.4844 0.6271 0.4978 1
Se Se17 4 0.4936 0.1509 0.8597 1
] | 1.423 | 0.0 | 0.3829 | 0.0 |
MP | LiCrPO4 | data_[Li12Cr12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5153]
_cell_length_b [7.4450]
_cell_length_c [16.9003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCrPO4]
_chemical_formula_sum '[Li12 Cr12 P12 O48]'
_cell_volume [943.6974]
_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
[
Li Li0 4 0.0079 0.1854 0.4189 1
Li Li1 4 0.3197 0.1876 0.2412 1
Li Li2 4 0.3455 0.6751 0.4047 1
Cr Cr3 4 0.0013 0.0173 0.7514 1
Cr Cr4 4 0.3121 0.0467 0.0728 1
Cr Cr5 4 0.3438 0.0323 0.5829 1
P P6 4 0.0352 0.7320 0.9225 1
P P7 4 0.3159 0.7243 0.7284 1
P P8 4 0.3499 0.2361 0.9104 1
O O9 4 0.0684 0.2193 0.6837 1
O O10 4 0.1007 0.2241 0.0427 1
O O11 4 0.1223 0.5472 0.9584 1
O O12 4 0.1449 0.2126 0.8616 1
O O13 4 0.1799 0.6233 0.4511 1
O O14 4 0.1995 0.7463 0.2764 1
O O15 4 0.2608 0.5419 0.6779 1
O O16 4 0.2636 0.6269 0.1559 1
O O17 4 0.3985 0.1043 0.3683 1
O O18 4 0.4106 0.2320 0.5135 1
O O19 4 0.4423 0.0639 0.9006 1
O O20 4 0.4837 0.2231 0.7012 1
] | 0.994 | 0.06 | 0.3138 | 0.0626 |
MP | LiMn(PO3)4 | data_[Li4Mn4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.1544]
_cell_length_b [8.1853]
_cell_length_c [9.8893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMn(PO3)4]
_chemical_formula_sum '[Li4 Mn4 P16 O48]'
_cell_volume [860.7233]
_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 0.2500 0.2500 0.5000 1
Mn Mn1 4 0.0000 0.4461 0.2500 1
P P2 8 0.0109 0.2406 0.9787 1
P P3 8 0.1996 0.0080 0.1986 1
O O4 8 0.0341 0.3861 0.9036 1
O O5 8 0.0381 0.2726 0.4079 1
O O6 8 0.0815 0.1176 0.6507 1
O O7 8 0.1400 0.1434 0.0593 1
O O8 8 0.2006 0.4223 0.3227 1
O O9 8 0.2292 0.0798 0.3490 1
] | 1.077 | 0.029 | 0.3285 | 0.0354 |
MP | CeSc3(BO3)4 | data_[Ce3Sc9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.8836]
_cell_length_b [9.8836]
_cell_length_c [8.0467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [CeSc3(BO3)4]
_chemical_formula_sum '[Ce3 Sc9 B12 O36]'
_cell_volume [680.7333]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 3 0.0000 0.0000 0.0000 1
Sc Sc1 9 0.0000 0.5480 0.0000 1
B B2 9 0.0000 0.4504 0.5000 1
B B3 3 0.0000 0.0000 0.5000 1
O O4 18 0.0199 0.2114 0.1810 1
O O5 9 0.0000 0.5907 0.5000 1
O O6 9 0.0000 0.8595 0.5000 1
] | 0.262 | 0.0 | 0.1315 | 0.0 |
MP | InSn2Cl5 | data_[In4Sn8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8564]
_cell_length_b [8.0779]
_cell_length_c [12.5857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InSn2Cl5]
_chemical_formula_sum '[In4 Sn8 Cl20]'
_cell_volume [900.3485]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.4978 0.0227 0.6714 1
Sn Sn1 4 0.0016 0.0093 0.3273 1
Sn Sn2 4 0.2516 0.0588 0.9933 1
Cl Cl3 4 0.0465 0.6680 0.5974 1
Cl Cl4 4 0.2163 0.0406 0.4972 1
Cl Cl5 4 0.2248 0.6466 0.3156 1
Cl Cl6 4 0.2265 0.1841 0.2226 1
Cl Cl7 4 0.4594 0.6632 0.5848 1
] | 2.674 | 0.01 | 0.5212 | 0.0152 |
MP | Cs2RbTlCl6 | data_[Cs8Rb4Tl4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4937]
_cell_length_b [11.4937]
_cell_length_c [11.4937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbTlCl6]
_chemical_formula_sum '[Cs8 Rb4 Tl4 Cl24]'
_cell_volume [1518.3911]
_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
Rb Rb1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2282 1
] | 2.469 | 0.018 | 0.5027 | 0.0243 |
MP | LiV2(SiO4)2 | data_[Li2V4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.4128]
_cell_length_b [4.8590]
_cell_length_c [8.9888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiV2(SiO4)2]
_chemical_formula_sum '[Li2 V4 Si4 O16]'
_cell_volume [280.0867]
_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 0.2462 0.2268 0.6654 1
V V1 2 0.5131 0.2575 0.9998 1
V V2 2 0.9979 0.2518 0.9992 1
Si Si3 2 0.2475 0.2749 0.3225 1
Si Si4 2 0.7495 0.2246 0.6775 1
O O5 2 0.0414 0.4267 0.3801 1
O O6 2 0.2596 0.3390 0.1400 1
O O7 2 0.2598 0.0501 0.8780 1
O O8 2 0.4497 0.4421 0.3910 1
O O9 2 0.5392 0.0654 0.6130 1
O O10 2 0.7393 0.4531 0.1135 1
O O11 2 0.7420 0.1769 0.8612 1
O O12 2 0.9639 0.0799 0.6230 1
] | 1.154 | 0.082 | 0.3416 | 0.0798 |
MP | B2H8N | data_[B16H64N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.3799]
_cell_length_b [9.4151]
_cell_length_c [9.5595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [B2H8N]
_chemical_formula_sum '[B16 H64 N8]'
_cell_volume [754.2189]
_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 4 0.1395 0.1582 0.1853 1
B B1 4 0.1469 0.8508 0.7040 1
B B2 4 0.2333 0.3719 0.5665 1
B B3 4 0.2351 0.8225 0.5361 1
H H4 4 0.0703 0.8354 0.5910 1
H H5 4 0.0791 0.0456 0.2172 1
H H6 4 0.0842 0.2612 0.2448 1
H H7 4 0.0941 0.1779 0.0599 1
H H8 4 0.0977 0.7536 0.7759 1
H H9 4 0.1029 0.3822 0.5137 1
H H10 4 0.1045 0.9676 0.7442 1
H H11 4 0.1114 0.8068 0.1281 1
H H12 4 0.1334 0.4191 0.7757 1
H H13 4 0.1621 0.5744 0.9976 1
H H14 4 0.1677 0.5649 0.2726 1
H H15 4 0.1999 0.1459 0.6408 1
H H16 4 0.2164 0.8366 0.9860 1
H H17 4 0.2179 0.5559 0.6994 1
H H18 4 0.2216 0.7052 0.4859 1
H H19 4 0.2271 0.9172 0.4513 1
N N20 4 0.2224 0.7919 0.0844 1
N N21 4 0.2294 0.4479 0.7149 1
] | 5.639 | 0.084 | 0.7034 | 0.0813 |
MP | Li2AlCoO4 | data_[Li4Al2Co2O8]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.0131]
_cell_length_b [5.4634]
_cell_length_c [8.0588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2AlCoO4]
_chemical_formula_sum '[Li4 Al2 Co2 O8]'
_cell_volume [173.8352]
_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 0.2574 0.3355 0.7537 1
Li Li1 2 0.5065 0.1692 0.5038 1
Al Al2 2 0.7511 0.3263 0.2536 1
Co Co3 2 0.9990 0.1669 0.9972 1
O O4 2 0.0794 0.1627 0.4847 1
O O5 2 0.3807 0.3183 0.2389 1
O O6 2 0.6471 0.1808 0.0229 1
O O7 2 0.8675 0.3620 0.7681 1
] | 1.719 | 0.079 | 0.4222 | 0.0775 |
MP | YCuPbS3 | data_[Y4Cu4Pb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2800]
_cell_length_b [3.9261]
_cell_length_c [13.0333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YCuPbS3]
_chemical_formula_sum '[Y4 Cu4 Pb4 S12]'
_cell_volume [526.0248]
_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 0.0063 0.7500 0.7497 1
Cu Cu1 4 0.2437 0.7500 0.2173 1
Pb Pb2 4 0.2448 0.2500 0.0021 1
S S3 4 0.0613 0.7500 0.1119 1
S S4 4 0.0745 0.2500 0.6118 1
S S5 4 0.2438 0.2500 0.3247 1
] | 1.595 | 0.0 | 0.4064 | 0.0 |
MP | InP(H2O3)2 | data_[In4P4H16O24]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5032]
_cell_length_b [10.3746]
_cell_length_c [10.4028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InP(H2O3)2]
_chemical_formula_sum '[In4 P4 H16 O24]'
_cell_volume [511.2122]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.1048 0.6703 0.6986 1
P P1 4 0.2741 0.1495 0.1829 1
H H2 4 0.1235 0.5456 0.2765 1
H H3 4 0.3397 0.6652 0.0173 1
H H4 4 0.3974 0.0434 0.8134 1
H H5 4 0.4229 0.1644 0.5256 1
O O6 4 0.0756 0.1675 0.2479 1
O O7 4 0.1580 0.2220 0.0323 1
O O8 4 0.1960 0.0450 0.7889 1
O O9 4 0.2951 0.0016 0.1626 1
O O10 4 0.3820 0.6352 0.9397 1
O O11 4 0.4300 0.7053 0.2041 1
] | 4.03 | 0.0 | 0.6196 | 0.0 |
MP | KTeOF3 | data_[K2Te2O2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4786]
_cell_length_b [5.8883]
_cell_length_c [8.1446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KTeOF3]
_chemical_formula_sum '[K2 Te2 O2 F6]'
_cell_volume [249.5405]
_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 0.3227 0.0984 0.6911 1
Te Te1 2 0.1408 0.1179 0.2063 1
O O2 2 0.4132 0.2120 0.3839 1
F F3 2 0.0404 0.4937 0.6270 1
F F4 2 0.2084 0.7933 0.1855 1
F F5 2 0.3436 0.1518 0.0371 1
] | 3.967 | 0.107 | 0.6157 | 0.0978 |
MP | CdPb3Se4 | data_[Cd3Pb9Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3474]
_cell_length_b [4.3474]
_cell_length_c [41.8574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CdPb3Se4]
_chemical_formula_sum '[Cd3 Pb9 Se12]'
_cell_volume [685.1061]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 3 0.0000 0.0000 0.0000 1
Pb Pb1 6 0.0000 0.0000 0.2539 1
Pb Pb2 3 -0.0000 -0.0000 0.5000 1
Se Se3 6 0.0000 0.0000 0.1235 1
Se Se4 6 0.0000 0.0000 0.3701 1
] | 0.582 | 0.041 | 0.2263 | 0.0465 |
MP | USi8H56(C4N)4 | data_[U4Si32H224C64N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.0003]
_cell_length_b [12.2669]
_cell_length_c [19.1238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [USi8H56(C4N)4]
_chemical_formula_sum '[U4 Si32 H224 C64 N16]'
_cell_volume [4089.1450]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.3349 0.7500 1
Si Si1 8 0.0408 0.2856 0.5748 1
Si Si2 8 0.0620 0.1385 0.8599 1
Si Si3 8 0.1042 0.4716 0.3362 1
Si Si4 8 0.2009 0.3862 0.7596 1
H H5 8 0.0033 0.0197 0.4092 1
H H6 8 0.0062 0.3300 0.4458 1
H H7 8 0.0199 0.4873 0.3364 1
H H8 8 0.0367 0.0068 0.1853 1
H H9 8 0.0572 0.0620 0.3479 1
H H10 8 0.0600 0.2326 0.0375 1
H H11 8 0.0694 0.3722 0.0160 1
H H12 8 0.0771 0.3157 0.2482 1
H H13 8 0.0806 0.3925 0.5956 1
H H14 8 0.0847 0.1537 0.7887 1
H H15 8 0.0885 0.1057 0.5411 1
H H16 8 0.1009 0.2703 0.3398 1
H H17 8 0.1361 0.4287 0.4668 1
H H18 8 0.1410 0.1124 0.9860 1
H H19 8 0.1419 0.2169 0.5192 1
H H20 8 0.1596 0.1707 0.6103 1
H H21 8 0.1669 0.4369 0.9532 1
H H22 8 0.1688 0.1720 0.1800 1
H H23 8 0.1744 0.3152 0.2993 1
H H24 8 0.1794 0.2190 0.9427 1
H H25 8 0.1854 0.2817 0.7178 1
H H26 8 0.1923 0.4833 0.1564 1
H H27 8 0.1935 0.0802 0.9216 1
H H28 8 0.1978 0.0688 0.1275 1
H H29 8 0.2174 0.0508 0.3176 1
H H30 8 0.2212 0.4485 0.4372 1
H H31 8 0.2307 0.2052 0.1239 1
H H32 8 0.2372 0.0602 0.7655 1
C C33 8 0.0165 0.0002 0.8576 1
C C34 8 0.0280 0.3066 0.0161 1
C C35 8 0.1146 0.1847 0.5605 1
C C36 8 0.1149 0.3302 0.3021 1
C C37 8 0.1523 0.1382 0.9346 1
C C38 8 0.1627 0.4795 0.4322 1
C C39 8 0.2173 0.1423 0.1597 1
C C40 8 0.2373 0.4885 0.7029 1
N N41 8 0.0021 0.2491 0.8569 1
N N42 8 0.1159 0.4227 0.7804 1
] | 0.266 | 0.071 | 0.1329 | 0.0714 |
MP | Na6FeCl8 | data_[Na24Fe4Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3207]
_cell_length_b [11.3207]
_cell_length_c [11.3207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na6FeCl8]
_chemical_formula_sum '[Na24 Fe4 Cl32]'
_cell_volume [1450.8426]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 24 0.0000 0.2500 0.2500 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2229 1
Cl Cl3 8 0.2500 0.2500 0.2500 1
] | 0.781 | 0.018 | 0.272 | 0.0243 |
MP | TaTlWO6 | data_[Ta4Tl4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
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 [Ima2]
_cell_length_a [7.4429]
_cell_length_b [10.5158]
_cell_length_c [7.4085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [TaTlWO6]
_chemical_formula_sum '[Ta4 Tl4 W4 O24]'
_cell_volume [579.8434]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.9970 1
Tl Tl1 4 0.2500 0.6570 0.9334 1
W W2 4 0.2500 0.2497 0.7470 1
O O3 8 0.0658 0.1279 0.8125 1
O O4 8 0.0658 0.1269 0.1896 1
O O5 4 0.2500 0.1913 0.5000 1
O O6 4 0.2500 0.5649 0.5024 1
] | 3.236 | 0.0 | 0.5663 | 0.0 |
MP | RbNd(ClO)4 | data_[Rb2Nd2Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.1675]
_cell_length_b [8.8257]
_cell_length_c [8.3674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [RbNd(ClO)4]
_chemical_formula_sum '[Rb2 Nd2 Cl8 O8]'
_cell_volume [529.2992]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.8917 1
Nd Nd1 2 0.0000 0.5000 0.5968 1
Cl Cl2 4 0.1442 0.3366 0.8402 1
Cl Cl3 4 0.1718 0.2045 0.4187 1
O O4 4 0.0574 0.5519 0.1781 1
O O5 4 0.2352 0.3867 0.4358 1
] | 1.474 | 0.597 | 0.39 | 0.3318 |
MP | CuH12C5S4N | data_[Cu8H96C40S32N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [14.1683]
_cell_length_b [14.1683]
_cell_length_c [11.4902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [CuH12C5S4N]
_chemical_formula_sum '[Cu8 H96 C40 S32 N8]'
_cell_volume [2306.5626]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.0601 0.0850 0.9166 1
H H1 8 0.0032 0.8205 0.4989 1
H H2 8 0.0210 0.3305 0.5888 1
H H3 8 0.0232 0.6190 0.4569 1
H H4 8 0.0388 0.7661 0.3638 1
H H5 8 0.0564 0.1494 0.3645 1
H H6 8 0.0658 0.3578 0.2771 1
H H7 8 0.0804 0.4105 0.0132 1
H H8 8 0.1267 0.3187 0.8402 1
H H9 8 0.1462 0.2252 0.5896 1
H H10 8 0.1518 0.2643 0.2693 1
H H11 8 0.1919 0.7934 0.5435 1
H H12 8 0.1921 0.2783 0.0154 1
C C13 8 0.0206 0.2053 0.4138 1
C C14 8 0.0407 0.3600 0.5037 1
C C15 8 0.0691 0.7493 0.8220 1
C C16 8 0.1245 0.3232 0.3215 1
C C17 8 0.1722 0.2490 0.5048 1
S S18 8 0.0089 0.8435 0.7659 1
S S19 8 0.0126 0.1825 0.0627 1
S S20 8 0.0691 0.7214 0.9702 1
S S21 8 0.1364 0.6726 0.7455 1
N N22 8 0.0894 0.2841 0.4355 1
] | 1.743 | 0.11 | 0.4252 | 0.0999 |
MP | Li5Mn2Fe3O10 | data_[Li5Mn2Fe3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1063]
_cell_length_b [5.2876]
_cell_length_c [7.8563]
_cell_angle_alpha [106.0900]
_cell_angle_beta [102.6965]
_cell_angle_gamma [102.0663]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Mn2Fe3O10]
_chemical_formula_sum '[Li5 Mn2 Fe3 O10]'
_cell_volume [190.4054]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2084 0.9249 0.4189 1
Li Li1 2 0.3778 0.2787 0.7635 1
Li Li2 1 0.5000 0.5000 0.5000 1
Mn Mn3 2 0.0958 0.6981 0.6887 1
Fe Fe4 2 0.3071 0.1068 0.1111 1
Fe Fe5 1 0.0000 0.5000 0.0000 1
O O6 2 0.0451 0.1247 0.8671 1
O O7 2 0.1345 0.3012 0.5359 1
O O8 2 0.2349 0.4657 0.2330 1
O O9 2 0.3308 0.7205 0.9395 1
O O10 2 0.4423 0.9039 0.6643 1
] | 0.187 | 0.027 | 0.103 | 0.0335 |
MP | Tb2Pb2O7 | data_[Tb16Pb16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8006]
_cell_length_b [10.8006]
_cell_length_c [10.8006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tb2Pb2O7]
_chemical_formula_sum '[Tb16 Pb16 O56]'
_cell_volume [1259.9234]
_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 16 0.1250 0.1250 0.6250 1
Pb Pb1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2245 1
O O3 8 0.0000 0.0000 0.5000 1
] | 1.186 | 0.0 | 0.3468 | 0.0 |
MP | LiAlSe2 | data_[Li4Al4Se8]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.9161]
_cell_length_b [8.3604]
_cell_length_c [6.6160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiAlSe2]
_chemical_formula_sum '[Li4 Al4 Se8]'
_cell_volume [382.5423]
_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 0.0879 0.6216 0.0032 1
Al Al1 4 0.0731 0.1260 0.9998 1
Se Se2 4 0.0634 0.1166 0.6337 1
Se Se3 4 0.0941 0.6365 0.6131 1
] | 3.023 | 0.0 | 0.55 | 0.0 |
MP | BaV10O15 | data_[Ba4V40O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [11.8183]
_cell_length_b [10.3638]
_cell_length_c [9.7253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [BaV10O15]
_chemical_formula_sum '[Ba4 V40 O60]'
_cell_volume [1191.1811]
_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 0.0000 0.5000 1
V V1 16 0.1273 0.0874 0.8589 1
V V2 16 0.2441 0.1642 0.3801 1
V V3 8 0.0000 0.1802 0.1350 1
O O4 16 0.1245 0.2383 0.9977 1
O O5 16 0.1250 0.0856 0.2409 1
O O6 8 0.0000 0.1583 0.7462 1
O O7 8 0.2389 0.0000 0.0000 1
O O8 8 0.2500 0.1758 0.7500 1
O O9 4 0.0000 0.0000 0.0000 1
] | 0.856 | 0.0 | 0.2874 | 0.0 |
MP | PHF2 | data_[P4H4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.6825]
_cell_length_b [6.5375]
_cell_length_c [8.1277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PHF2]
_chemical_formula_sum '[P4 H4 F8]'
_cell_volume [248.8021]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2266 0.0892 0.0832 1
H H1 4 0.0259 0.9486 0.0129 1
F F2 4 0.0538 0.0838 0.6500 1
F F3 4 0.0544 0.1238 0.2537 1
] | 3.802 | 0.115 | 0.6053 | 0.1033 |
MP | LiTi(PO3)4 | data_[Li4Ti4P16O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.8740]
_cell_length_b [8.3844]
_cell_length_c [9.5049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiTi(PO3)4]
_chemical_formula_sum '[Li4 Ti4 P16 O48]'
_cell_volume [1025.9637]
_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 0.2500 1
Ti Ti1 4 0.0000 0.3667 0.7500 1
P P2 8 0.1375 0.1763 0.5033 1
P P3 8 0.1511 0.4678 0.0089 1
O O4 8 0.0656 0.1863 0.6303 1
O O5 8 0.0731 0.4645 0.1266 1
O O6 8 0.1023 0.0930 0.3750 1
O O7 8 0.1237 0.3743 0.8782 1
O O8 8 0.1788 0.3531 0.4637 1
O O9 8 0.2418 0.0978 0.5694 1
] | 0.299 | 0.022 | 0.1444 | 0.0285 |
MP | LiP2WO8 | data_[Li2P4W2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2889]
_cell_length_b [7.3405]
_cell_length_c [8.0378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiP2WO8]
_chemical_formula_sum '[Li2 P4 W2 O16]'
_cell_volume [311.9107]
_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 0.3772 0.5875 0.7882 1
P P1 2 0.2236 0.3168 0.0584 1
P P2 2 0.2580 0.6905 0.4472 1
W W3 2 0.2546 0.0090 0.7473 1
O O4 2 0.0120 0.8196 0.8249 1
O O5 2 0.0242 0.6734 0.3235 1
O O6 2 0.2055 0.4671 0.9368 1
O O7 2 0.2512 0.8883 0.5205 1
O O8 2 0.2527 0.1223 0.9791 1
O O9 2 0.2747 0.5440 0.5747 1
O O10 2 0.4630 0.3293 0.1819 1
O O11 2 0.4900 0.6815 0.3259 1
] | 2.35 | 0.062 | 0.4914 | 0.0643 |
MP | NaLiPt | data_[Na4Li4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3648]
_cell_length_b [6.3648]
_cell_length_c [6.3648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NaLiPt]
_chemical_formula_sum '[Na4 Li4 Pt4]'
_cell_volume [257.8378]
_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 0.2500 0.2500 0.7500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Pt Pt2 4 0.0000 0.0000 0.0000 1
] | 0.553 | 0.629 | 0.219 | 0.343 |
MP | Na2VOF4 | data_[Na16V8O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8796]
_cell_length_b [10.4591]
_cell_length_c [6.8519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2VOF4]
_chemical_formula_sum '[Na16 V8 O8 F32]'
_cell_volume [883.9566]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1029 0.1031 0.1251 1
Na Na1 8 0.1654 0.4033 0.0332 1
V V2 8 0.1353 0.2639 0.5828 1
O O3 8 0.0145 0.3304 0.5118 1
F F4 8 0.0909 0.0939 0.4621 1
F F5 8 0.1532 0.1894 0.8492 1
F F6 8 0.1899 0.3016 0.3443 1
F F7 8 0.2119 0.4157 0.7274 1
] | 2.992 | 0.0 | 0.5476 | 0.0 |
MP | Te4Mo(OF4)5 | data_[Te16Mo4O20F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4528]
_cell_length_b [11.7364]
_cell_length_c [20.8023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te4Mo(OF4)5]
_chemical_formula_sum '[Te16 Mo4 O20 F80]'
_cell_volume [2250.5459]
_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
[
Te Te0 4 0.0197 0.7415 0.2067 1
Te Te1 4 0.2145 0.6337 0.9616 1
Te Te2 4 0.3023 0.1325 0.0416 1
Te Te3 4 0.4718 0.0309 0.7317 1
Mo Mo4 4 0.3296 0.6644 0.3414 1
O O5 4 0.2036 0.7348 0.2662 1
O O6 4 0.2307 0.5527 0.3573 1
O O7 4 0.2757 0.7174 0.8947 1
O O8 4 0.4320 0.5990 0.2771 1
O O9 4 0.4932 0.1450 0.0935 1
F F10 4 0.0024 0.6055 0.7287 1
F F11 4 0.0257 0.6277 0.9098 1
F F12 4 0.0324 0.5887 0.1829 1
F F13 4 0.0758 0.1975 0.2274 1
F F14 4 0.1110 0.7147 0.6396 1
F F15 4 0.1157 0.1178 0.9889 1
F F16 4 0.1546 0.5499 0.0271 1
F F17 4 0.1599 0.2485 0.8527 1
F F18 4 0.1678 0.7320 0.5005 1
F F19 4 0.2226 0.1426 0.1161 1
F F20 4 0.2593 0.0023 0.4239 1
F F21 4 0.2780 0.0777 0.7089 1
F F22 4 0.2878 0.2093 0.5316 1
F F23 4 0.3113 0.5260 0.5506 1
F F24 4 0.3300 0.0019 0.2499 1
F F25 4 0.3776 0.1217 0.9659 1
F F26 4 0.4024 0.6388 0.0143 1
F F27 4 0.4477 0.5502 0.1529 1
F F28 4 0.4864 0.6607 0.8162 1
F F29 4 0.4995 0.6245 0.6935 1
] | 2.995 | 0.005 | 0.5478 | 0.0088 |
MP | Li2VCl4 | data_[Li8V4Cl16]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3895]
_cell_length_b [7.4322]
_cell_length_c [10.4556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2VCl4]
_chemical_formula_sum '[Li8 V4 Cl16]'
_cell_volume [574.2245]
_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 0.2500 0.8659 1
Li Li1 4 0.2500 0.2500 0.2500 1
V V2 4 0.0000 0.0000 0.5000 1
Cl Cl3 8 0.0000 0.0126 0.2621 1
Cl Cl4 8 0.2293 0.2500 0.4965 1
] | 1.228 | 0.001 | 0.3535 | 0.0024 |
MP | CuS4BrN4 | data_[Cu4S16Br4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3955]
_cell_length_b [12.3991]
_cell_length_c [7.1746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuS4BrN4]
_chemical_formula_sum '[Cu4 S16 Br4 N16]'
_cell_volume [799.8365]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.4199 0.6679 0.6281 1
S S1 4 0.0224 0.1170 0.8098 1
S S2 4 0.1517 0.5767 0.2608 1
S S3 4 0.2413 0.1069 0.6246 1
S S4 4 0.3107 0.0749 0.0222 1
Br Br5 4 0.3858 0.6618 0.9539 1
N N6 4 0.0040 0.5127 0.2715 1
N N7 4 0.0913 0.1648 0.6427 1
N N8 4 0.2788 0.5544 0.4713 1
N N9 4 0.3659 0.1221 0.8401 1
] | 0.928 | 0.357 | 0.3015 | 0.2357 |
MP | Sr2SiS4 | data_[Sr4Si2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6805]
_cell_length_b [6.6875]
_cell_length_c [8.2851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr2SiS4]
_chemical_formula_sum '[Sr4 Si2 S8]'
_cell_volume [351.8859]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.2327 0.2500 0.4317 1
Sr Sr1 2 0.2782 0.2500 0.9492 1
Si Si2 2 0.2773 0.7500 0.2008 1
S S3 4 0.4877 0.5023 0.2598 1
S S4 2 0.0864 0.7500 0.3665 1
S S5 2 0.1095 0.7500 0.9360 1
] | 2.9 | 0.0 | 0.5402 | 0.0 |
MP | CaCu(Si2O5)2 | data_[Ca4Cu4Si16O40]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [7.3766]
_cell_length_b [7.3766]
_cell_length_c [15.4347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [CaCu(Si2O5)2]
_chemical_formula_sum '[Ca4 Cu4 Si16 O40]'
_cell_volume [839.8619]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Si Si1 16 0.1761 0.2519 0.6480 1
Cu Cu2 4 0.0000 0.5000 0.4161 1
O O3 16 0.0435 0.2472 0.1270 1
O O4 16 0.1012 0.2549 0.9173 1
O O5 8 0.2102 0.2102 0.7500 1
] | 1.052 | 0.029 | 0.3242 | 0.0354 |
MP | KTi3NbO9 | data_[K2Ti6Nb2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.8190]
_cell_length_b [6.4605]
_cell_length_c [15.0747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [KTi3NbO9]
_chemical_formula_sum '[K2 Ti6 Nb2 O18]'
_cell_volume [371.9371]
_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 0.0000 0.7769 0.7488 1
Ti Ti1 2 0.0000 0.3101 0.4619 1
Ti Ti2 2 0.0000 0.3130 0.0475 1
Ti Ti3 2 0.0000 0.7635 0.1218 1
Nb Nb4 2 0.0000 0.7620 0.3686 1
O O5 2 0.0000 0.0610 0.0940 1
O O6 2 0.0000 0.0638 0.4089 1
O O7 2 0.0000 0.2367 0.9037 1
O O8 2 0.0000 0.2401 0.5943 1
O O9 2 0.0000 0.4625 0.3530 1
O O10 2 0.0000 0.4695 0.1484 1
O O11 2 0.0000 0.6514 0.5113 1
O O12 2 0.0000 0.6527 0.9904 1
O O13 2 0.0000 0.8354 0.2474 1
] | 2.512 | 0.009 | 0.5067 | 0.014 |
MP | MgAs2S2(OF3)4 | data_[Mg4As8S8O16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3840]
_cell_length_b [10.6882]
_cell_length_c [16.1787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgAs2S2(OF3)4]
_chemical_formula_sum '[Mg4 As8 S8 O16 F48]'
_cell_volume [1401.0362]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.4977 0.7300 0.7539 1
As As1 4 0.2290 0.0246 0.2423 1
As As2 4 0.3177 0.5129 0.3091 1
S S3 4 0.1748 0.2274 0.4759 1
S S4 4 0.2243 0.6907 0.9908 1
O O5 4 0.0393 0.2263 0.4791 1
O O6 4 0.2296 0.5579 0.0076 1
O O7 4 0.3318 0.7317 0.5857 1
O O8 4 0.3412 0.2298 0.5778 1
F F9 4 0.1041 0.1475 0.2252 1
F F10 4 0.1105 0.5921 0.7414 1
F F11 4 0.1118 0.5106 0.1949 1
F F12 4 0.1236 0.0112 0.1065 1
F F13 4 0.2799 0.6266 0.3689 1
F F14 4 0.2898 0.1137 0.8644 1
F F15 4 0.3505 0.6382 0.2452 1
F F16 4 0.3584 0.0377 0.3804 1
F F17 4 0.3591 0.0971 0.7399 1
F F18 4 0.3671 0.1369 0.2456 1
F F19 4 0.3717 0.5962 0.7609 1
F F20 4 0.4695 0.0162 0.0882 1
] | 3.587 | 0.052 | 0.5911 | 0.056 |
MP | CsVCl3 | data_[Cs2V2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [7.3655]
_cell_length_b [7.3655]
_cell_length_c [6.2797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsVCl3]
_chemical_formula_sum '[Cs2 V2 Cl6]'
_cell_volume [295.0369]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.7500 1
V V1 2 0.0000 0.0000 0.0000 1
Cl Cl2 6 0.1524 0.8476 0.2500 1
] | 0.483 | 0.0 | 0.2004 | 0.0 |
MP | LaH6CO7 | data_[La4H24C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [5.2682]
_cell_length_b [9.0096]
_cell_length_c [15.2522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaH6CO7]
_chemical_formula_sum '[La4 H24 C4 O28]'
_cell_volume [722.8459]
_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 0.0040 0.0034 0.7713 1
H H1 4 0.1550 0.0222 0.4274 1
H H2 4 0.1885 0.1668 0.5965 1
H H3 4 0.2827 0.1639 0.3928 1
H H4 4 0.3650 0.0236 0.5959 1
H H5 4 0.4370 0.0698 0.1346 1
H H6 4 0.4852 0.6436 0.2767 1
C C7 4 0.0847 0.0713 0.0005 1
O O8 4 0.1318 0.2466 0.2566 1
O O9 4 0.1355 0.1288 0.0762 1
O O10 4 0.1507 0.7476 0.2354 1
O O11 4 0.1580 0.1175 0.9284 1
O O12 4 0.1906 0.0580 0.6059 1
O O13 4 0.3015 0.0549 0.3951 1
O O14 4 0.4984 0.0454 0.1953 1
] | 1.98 | 0.162 | 0.4529 | 0.1336 |
MP | MnV5(PO4)6 | data_[Mn3V15P18O72]
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 [R3]
_cell_length_a [8.6614]
_cell_length_b [8.6614]
_cell_length_c [20.9588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MnV5(PO4)6]
_chemical_formula_sum '[Mn3 V15 P18 O72]'
_cell_volume [1361.6856]
_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
[
Mn Mn0 3 0.0000 0.0000 0.8546 1
V V1 3 0.0000 0.0000 0.1437 1
V V2 3 0.0000 0.0000 0.3546 1
V V3 3 0.0000 0.0000 0.4989 1
V V4 3 0.0000 0.0000 0.6452 1
V V5 3 0.0000 0.0000 0.9988 1
P P6 9 0.0008 0.2975 0.7497 1
P P7 9 0.0038 0.7104 0.2511 1
O O8 9 0.0015 0.8079 0.1897 1
O O9 9 0.0026 0.1943 0.6891 1
O O10 9 0.0101 0.1769 0.4178 1
O O11 9 0.0189 0.8219 0.3105 1
O O12 9 0.0227 0.8289 0.9282 1
O O13 9 0.1240 0.4552 0.4779 1
O O14 9 0.1701 0.4887 0.7423 1
O O15 9 0.1744 0.6916 0.2451 1
] | 0.034 | 0.083 | 0.0279 | 0.0805 |
MP | La6Ti2S8O5 | data_[La12Ti4S16O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [P2_1/m]
_cell_length_a [12.7707]
_cell_length_b [4.0204]
_cell_length_c [16.4857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La6Ti2S8O5]
_chemical_formula_sum '[La12 Ti4 S16 O10]'
_cell_volume [840.0493]
_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 0.0016 0.7500 0.6195 1
La La1 2 0.0682 0.7500 0.8825 1
La La2 2 0.2691 0.2500 0.1023 1
La La3 2 0.3200 0.2500 0.6487 1
La La4 2 0.3848 0.2500 0.3984 1
La La5 2 0.3959 0.7500 0.8738 1
Ti Ti6 2 0.1533 0.7500 0.2324 1
Ti Ti7 2 0.4411 0.7500 0.2260 1
S S8 2 0.0307 0.2500 0.7543 1
S S9 2 0.0866 0.7500 0.0678 1
S S10 2 0.1134 0.2500 0.5456 1
S S11 2 0.1955 0.7500 0.3734 1
S S12 2 0.2256 0.7500 0.7308 1
S S13 2 0.2356 0.2500 0.9237 1
S S14 2 0.3921 0.7500 0.5351 1
S S15 2 0.4303 0.7500 0.0611 1
O O16 2 0.1496 0.2500 0.2172 1
O O17 2 0.2871 0.7500 0.1919 1
O O18 2 0.4154 0.2500 0.7870 1
O O19 2 0.4331 0.2500 0.2172 1
O O20 2 0.4528 0.7500 0.3394 1
] | 1.405 | 0.002 | 0.3803 | 0.0042 |
MP | LuPS4 | data_[Lu4P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6940]
_cell_length_b [6.5105]
_cell_length_c [12.5584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LuPS4]
_chemical_formula_sum '[Lu4 P4 S16]'
_cell_volume [612.3813]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.4449 0.1777 0.3356 1
P P1 4 0.3157 0.2299 0.0393 1
S S2 4 0.1576 0.2451 0.8548 1
S S3 4 0.2647 0.0509 0.6361 1
S S4 4 0.2848 0.5390 0.6152 1
S S5 4 0.4199 0.7283 0.9125 1
] | 2.179 | 0.0 | 0.4743 | 0.0 |
MP | Mn2HO4 | data_[Mn8H4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7618]
_cell_length_b [6.3657]
_cell_length_c [8.3548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mn2HO4]
_chemical_formula_sum '[Mn8 H4 O16]'
_cell_volume [306.4342]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.2090 0.7500 0.2461 1
H H2 4 0.0650 0.7500 0.9613 1
O O3 8 0.0385 0.0475 0.7328 1
O O4 4 0.2013 0.7500 0.4788 1
O O5 4 0.2187 0.7500 0.0128 1
] | 1.076 | 0.02 | 0.3284 | 0.0264 |
MP | FePS | data_[Fe4P4S4]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5518]
_cell_length_b [5.5197]
_cell_length_c [5.5902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FePS]
_chemical_formula_sum '[Fe4 P4 S4]'
_cell_volume [159.3750]
_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 0.2764 0.0002 0.2906 1
P P1 4 0.1472 0.1267 0.8700 1
S S2 4 0.3395 0.6283 0.1812 1
] | 0.505 | 0.0 | 0.2064 | 0.0 |
MP | PdI2 | data_[Pd4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0882]
_cell_length_b [8.9773]
_cell_length_c [7.1117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PdI2]
_chemical_formula_sum '[Pd4 I8]'
_cell_volume [438.4866]
_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
[
Pd Pd0 4 0.2222 0.1309 0.4986 1
I I1 4 0.0137 0.5774 0.7760 1
I I2 4 0.4340 0.1739 0.2432 1
] | 0.929 | 0.0 | 0.3017 | 0.0 |
MP | BiPb2F7 | data_[Bi2Pb4F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0596]
_cell_length_b [4.0596]
_cell_length_c [18.5800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BiPb2F7]
_chemical_formula_sum '[Bi2 Pb4 F14]'
_cell_volume [306.2054]
_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
[
Bi Bi0 2 0.0000 0.0000 0.5000 1
Pb Pb1 4 0.0000 0.0000 0.1658 1
F F2 8 0.0000 0.5000 0.0841 1
F F3 4 0.0000 0.5000 0.2500 1
F F4 2 0.0000 0.0000 0.0000 1
] | 2.595 | 0.151 | 0.5142 | 0.1268 |
MP | LiScZn2 | data_[Li2Sc2Zn4]
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
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9380]
_cell_length_b [11.3082]
_cell_length_c [16.2753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiScZn2]
_chemical_formula_sum '[Li2 Sc2 Zn4]'
_cell_volume [2013.0822]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Sc Sc1 2 0.0000 0.5000 0.5000 1
Zn Zn2 4 0.2423 0.0000 0.0000 1
] | 0.134 | 1.792 | 0.0804 | 0.6219 |
MP | HfO2 | data_[Hf4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [5.1337]
_cell_length_b [5.2108]
_cell_length_c [4.9370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [HfO2]
_chemical_formula_sum '[Hf4 O8]'
_cell_volume [132.0711]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.2225 0.7824 0.2719 1
O O1 4 0.1861 0.1630 0.1032 1
O O2 2 0.0000 0.0000 0.5741 1
O O3 2 0.0000 0.5000 0.4894 1
] | 3.755 | 0.085 | 0.6023 | 0.082 |
MP | KAl2P2H8O12F | data_[K2Al4P4H16O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [9.4369]
_cell_length_b [9.7941]
_cell_length_c [5.6289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [KAl2P2H8O12F]
_chemical_formula_sum '[K2 Al4 P4 H16 O24 F2]'
_cell_volume [520.2510]
_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 0.0000 0.0000 0.9207 1
Al Al1 4 0.1398 0.6114 0.9633 1
P P2 4 0.1479 0.3254 0.7137 1
H H3 4 0.0135 0.2737 0.2951 1
H H4 4 0.1502 0.7737 0.3195 1
H H5 4 0.2159 0.1185 0.3505 1
H H6 4 0.2273 0.4629 0.3226 1
O O7 4 0.0152 0.6799 0.7410 1
O O8 4 0.0735 0.7505 0.2030 1
O O9 4 0.1852 0.2948 0.4499 1
O O10 4 0.2076 0.4680 0.7793 1
O O11 4 0.2101 0.2169 0.8826 1
O O12 4 0.2361 0.0442 0.2350 1
F F13 2 0.0000 0.5000 0.0963 1
] | 5.143 | 0.009 | 0.6802 | 0.014 |
MP | Li4GeO4 | data_[Li16Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.8796]
_cell_length_b [7.4325]
_cell_length_c [6.1384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li4GeO4]
_chemical_formula_sum '[Li16 Ge4 O16]'
_cell_volume [359.4944]
_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 0.1479 0.2733 0.7500 1
Li Li1 8 0.1619 0.0000 0.0000 1
Ge Ge2 4 0.0000 0.3387 0.2500 1
O O3 8 0.0000 0.2037 0.0075 1
O O4 8 0.1945 0.4613 0.2500 1
] | 4.096 | 0.0 | 0.6236 | 0.0 |
MP | LiMn2NiO6 | data_[Li1Mn2Ni1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.9159]
_cell_length_b [5.8959]
_cell_length_c [6.5555]
_cell_angle_alpha [74.8140]
_cell_angle_beta [77.5071]
_cell_angle_gamma [88.4940]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMn2NiO6]
_chemical_formula_sum '[Li1 Mn2 Ni1 O6]'
_cell_volume [106.1374]
_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 0.5000 0.5000 0.5000 1
Mn Mn1 2 0.1777 0.3209 0.1628 1
Ni Ni2 1 0.5000 0.0000 0.5000 1
O O3 2 0.0544 0.2417 0.4692 1
O O4 2 0.3245 0.8965 0.8114 1
O O5 2 0.3266 0.4547 0.8484 1
] | 0.709 | 0.081 | 0.2563 | 0.079 |
MP | Li2MnSiO4 | data_[Li4Mn2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [4.5137]
_cell_length_b [4.5137]
_cell_length_c [8.5606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Li2MnSiO4]
_chemical_formula_sum '[Li4 Mn2 Si2 O8]'
_cell_volume [174.4118]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.2500 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Si Si2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2101 0.2101 0.3862 1
] | 2.77 | 0.018 | 0.5294 | 0.0243 |
MP | BH5CSN2 | data_[B4H20C4S4N8]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3297]
_cell_length_b [6.9433]
_cell_length_c [7.1632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BH5CSN2]
_chemical_formula_sum '[B4 H20 C4 S4 N8]'
_cell_volume [464.0239]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.2379 0.2500 0.6801 1
H H1 8 0.1066 0.6302 0.3780 1
H H2 8 0.1648 0.1049 0.6713 1
H H3 4 0.2341 0.7500 0.4905 1
C C4 4 0.0588 0.7500 0.9144 1
S S5 4 0.0665 0.2500 0.2401 1
N N6 4 0.1509 0.7500 0.0273 1
N N7 4 0.1719 0.7500 0.3717 1
] | 3.912 | 0.235 | 0.6123 | 0.1754 |
MP | Eu2B5ClO9 | data_[Eu8B20Cl4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnn2]
_cell_length_a [11.4059]
_cell_length_b [11.4981]
_cell_length_c [6.5697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [34]
_chemical_formula_structural [Eu2B5ClO9]
_chemical_formula_sum '[Eu8 B20 Cl4 O36]'
_cell_volume [861.5878]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.0465 0.2527 0.9945 1
Eu Eu1 4 0.2411 0.0263 0.3319 1
B B2 4 0.0035 0.7532 0.4647 1
B B3 4 0.1769 0.7731 0.6902 1
B B4 4 0.2017 0.6861 0.3385 1
B B5 4 0.2179 0.2915 0.5215 1
B B6 4 0.2321 0.4623 0.2986 1
Cl Cl7 2 0.0000 0.0000 0.1398 1
Cl Cl8 2 0.0000 0.5000 0.8888 1
O O9 4 0.0487 0.7851 0.6495 1
O O10 4 0.0735 0.7108 0.3114 1
O O11 4 0.1139 0.2320 0.4224 1
O O12 4 0.1822 0.7437 0.9071 1
O O13 4 0.2081 0.4214 0.4899 1
O O14 4 0.2259 0.2774 0.7413 1
O O15 4 0.2293 0.5754 0.2374 1
O O16 4 0.2301 0.6823 0.5589 1
O O17 4 0.2372 0.8851 0.6438 1
] | 0.759 | 0.0 | 0.2673 | 0.0 |
MP | TiFe2Bi2PbO9 | data_[Ti2Fe4Bi4Pb2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [5.6529]
_cell_length_b [5.6529]
_cell_length_c [14.1849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [TiFe2Bi2PbO9]
_chemical_formula_sum '[Ti2 Fe4 Bi4 Pb2 O18]'
_cell_volume [392.5495]
_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 1 0.0000 0.0000 0.1427 1
Ti Ti1 1 0.3333 0.6667 0.8085 1
Fe Fe2 1 0.0000 0.0000 0.6540 1
Fe Fe3 1 0.3333 0.6667 0.3133 1
Fe Fe4 1 0.6667 0.3333 0.4822 1
Fe Fe5 1 0.6667 0.3333 0.9852 1
Bi Bi6 1 0.0000 0.0000 0.3663 1
Bi Bi7 1 0.3333 0.6667 0.0309 1
Bi Bi8 1 0.3333 0.6667 0.5339 1
Bi Bi9 1 0.6667 0.3333 0.6995 1
Pb Pb10 1 0.0000 0.0000 0.8871 1
Pb Pb11 1 0.6667 0.3333 0.2181 1
O O12 3 0.0163 0.5722 0.4170 1
O O13 3 0.0184 0.4688 0.9165 1
O O14 3 0.1112 0.7781 0.7473 1
O O15 3 0.1148 0.3137 0.2487 1
O O16 3 0.3339 0.2158 0.0798 1
O O17 3 0.3503 0.1093 0.5856 1
] | 2.113 | 0.035 | 0.4674 | 0.0411 |
MP | MgSiH12(OF)6 | data_[Mg2Si2H24O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6307]
_cell_length_b [9.5014]
_cell_length_c [8.4584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgSiH12(OF)6]
_chemical_formula_sum '[Mg2 Si2 H24 O12 F12]'
_cell_volume [523.8032]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Si Si1 2 0.5000 0.0000 0.5000 1
H H2 4 0.0429 0.5641 0.8197 1
H H3 4 0.1922 0.0238 0.7397 1
H H4 4 0.2465 0.1715 0.2048 1
H H5 4 0.2509 0.2320 0.0309 1
H H6 4 0.2661 0.7241 0.5219 1
H H7 4 0.3693 0.6030 0.6388 1
O O8 4 0.0609 0.0385 0.7742 1
O O9 4 0.1741 0.1714 0.0928 1
O O10 4 0.2597 0.6236 0.5465 1
F F11 4 0.2724 0.5928 0.9678 1
F F12 4 0.3745 0.1472 0.4115 1
F F13 4 0.4527 0.0540 0.6839 1
] | 5.834 | 0.006 | 0.712 | 0.0101 |
MP | Th2P2O9 | data_[Th8P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.2664]
_cell_length_b [9.2852]
_cell_length_c [12.9990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Th2P2O9]
_chemical_formula_sum '[Th8 P8 O36]'
_cell_volume [877.0400]
_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
[
Th Th0 8 0.0000 0.2072 0.9271 1
P P1 8 0.0000 0.1112 0.6404 1
O O2 16 0.1673 0.1838 0.5840 1
O O3 8 0.0000 0.0521 0.3770 1
O O4 8 0.0000 0.1464 0.7554 1
O O5 4 0.0000 0.0000 0.0000 1
] | 5.073 | 0.0 | 0.6768 | 0.0 |
MP | Ag2GeSe3 | data_[Ag8Ge4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.6921]
_cell_length_b [7.2886]
_cell_length_c [6.9113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ag2GeSe3]
_chemical_formula_sum '[Ag8 Ge4 Se12]'
_cell_volume [639.3495]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.1611 0.1489 0.4916 1
Ge Ge1 4 0.0000 0.3474 0.9620 1
Se Se2 8 0.1579 0.1970 0.8714 1
Se Se3 4 0.0000 0.3379 0.3289 1
] | 0.063 | 0.001 | 0.0451 | 0.0024 |
MP | SmBiTe3 | data_[Sm3Bi3Te9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4505]
_cell_length_b [4.4505]
_cell_length_c [31.5954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SmBiTe3]
_chemical_formula_sum '[Sm3 Bi3 Te9]'
_cell_volume [541.9700]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 3 0.0000 0.0000 0.6010 1
Bi Bi1 3 0.0000 0.0000 0.4003 1
Te Te2 3 0.0000 0.0000 0.2145 1
Te Te3 3 0.0000 0.0000 0.7870 1
Te Te4 3 0.0000 0.0000 0.9973 1
] | 0.982 | 0.029 | 0.3116 | 0.0354 |
MP | Ba3NaSr(SbO4)3 | data_[Ba12Na4Sr4Sb12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [11.8035]
_cell_length_b [11.8737]
_cell_length_c [8.3906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [Ba3NaSr(SbO4)3]
_chemical_formula_sum '[Ba12 Na4 Sr4 Sb12 O48]'
_cell_volume [1175.9506]
_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 0.0000 0.5000 1
Ba Ba1 4 0.2500 0.2500 0.0000 1
Ba Ba2 4 0.2500 0.2500 0.5000 1
Na Na3 4 0.0000 0.2500 0.7503 1
Sr Sr4 4 0.0000 0.0000 0.0000 1
Sb Sb5 8 0.2500 0.0000 0.2479 1
Sb Sb6 4 0.0000 0.2500 0.2476 1
O O7 16 0.1210 0.1215 0.2453 1
O O8 16 0.1321 0.1106 0.7536 1
O O9 4 0.0000 0.2500 0.0194 1
O O10 4 0.0000 0.2500 0.4765 1
O O11 4 0.2500 0.0000 0.0000 1
O O12 4 0.2500 0.0000 0.5000 1
] | 1.57 | 0.028 | 0.4031 | 0.0345 |
MP | BaMg14MnO16 | data_[Ba1Mg14Mn1O16]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.5197]
_cell_length_b [8.7628]
_cell_length_c [8.7981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [BaMg14MnO16]
_chemical_formula_sum '[Ba1 Mg14 Mn1 O16]'
_cell_volume [348.4487]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Mg Mg1 4 0.0000 0.2606 0.2421 1
Mg Mg2 2 0.5000 0.0000 0.2367 1
Mg Mg3 2 0.5000 0.2541 0.0000 1
Mg Mg4 2 0.5000 0.2645 0.5000 1
Mg Mg5 2 0.5000 0.5000 0.2476 1
Mg Mg6 1 0.0000 0.5000 0.0000 1
Mg Mg7 1 0.0000 0.5000 0.5000 1
Mn Mn8 1 0.0000 0.0000 0.0000 1
O O9 4 0.5000 0.2505 0.2493 1
O O10 2 0.0000 0.0000 0.2246 1
O O11 2 0.0000 0.2647 0.0000 1
O O12 2 0.0000 0.2810 0.5000 1
O O13 2 0.0000 0.5000 0.2444 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 0.6 | 0.195 | 0.2308 | 0.1532 |
MP | Bi9AuBr9 | data_[Bi36Au4Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8764]
_cell_length_b [15.5938]
_cell_length_c [15.0877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi9AuBr9]
_chemical_formula_sum '[Bi36 Au4 Br36]'
_cell_volume [2555.4205]
_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 0.0325 0.1419 0.1925 1
Bi Bi1 4 0.0531 0.6433 0.6879 1
Bi Bi2 4 0.2243 0.0056 0.2243 1
Bi Bi3 4 0.2274 0.0492 0.5266 1
Bi Bi4 4 0.3099 0.6478 0.9760 1
Bi Bi5 4 0.3315 0.0132 0.0442 1
Bi Bi6 4 0.3812 0.5707 0.1710 1
Bi Bi7 4 0.4146 0.1850 0.4352 1
Bi Bi8 4 0.4472 0.1361 0.6458 1
Au Au9 4 0.3830 0.0057 0.3822 1
Br Br10 4 0.0054 0.6289 0.1241 1
Br Br11 4 0.0212 0.6326 0.8779 1
Br Br12 4 0.1450 0.0038 0.8209 1
Br Br13 4 0.1690 0.6481 0.5137 1
Br Br14 4 0.1761 0.1650 0.0140 1
Br Br15 4 0.2342 0.2483 0.7578 1
Br Br16 4 0.2580 0.7453 0.7538 1
Br Br17 4 0.4940 0.1110 0.8710 1
Br Br18 4 0.4950 0.6303 0.3764 1
] | 1.095 | 0.052 | 0.3316 | 0.056 |
MP | Sb2IBr2F11 | data_[Sb16I8Br16F88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.8680]
_cell_length_b [14.7741]
_cell_length_c [14.4669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Sb2IBr2F11]
_chemical_formula_sum '[Sb16 I8 Br16 F88]'
_cell_volume [2750.3399]
_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
[
Sb Sb0 8 0.1748 0.0512 0.5855 1
Sb Sb1 8 0.2120 0.6650 0.9152 1
I I2 8 0.0979 0.1393 0.2383 1
Br Br3 8 0.0176 0.5472 0.3597 1
Br Br4 8 0.0308 0.7330 0.1797 1
F F5 8 0.0419 0.0116 0.6249 1
F F6 8 0.0757 0.7127 0.9255 1
F F7 8 0.1168 0.1196 0.4874 1
F F8 8 0.1544 0.1092 0.9125 1
F F9 8 0.1631 0.5556 0.9923 1
F F10 8 0.1703 0.5952 0.8117 1
F F11 8 0.1790 0.1475 0.6717 1
F F12 8 0.1891 0.5713 0.5385 1
F F13 8 0.2355 0.5372 0.1681 1
F F14 8 0.2419 0.2335 0.3425 1
F F15 8 0.2464 0.7175 0.0312 1
] | 1.709 | 0.0 | 0.421 | 0.0 |
MP | Li3Mn3NiO8 | data_[Li3Mn3Ni1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7751]
_cell_length_b [5.8852]
_cell_length_c [5.9333]
_cell_angle_alpha [119.4614]
_cell_angle_beta [118.8643]
_cell_angle_gamma [90.2553]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Mn3NiO8]
_chemical_formula_sum '[Li3 Mn3 Ni1 O8]'
_cell_volume [145.8259]
_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 0.5000 1
Li Li1 1 0.0000 0.5000 0.0000 1
Li Li2 1 0.5000 0.5000 0.0000 1
Mn Mn3 1 0.0000 0.5000 0.5000 1
Mn Mn4 1 0.5000 0.0000 0.0000 1
Mn Mn5 1 0.5000 0.5000 0.5000 1
Ni Ni6 1 0.0000 0.0000 0.0000 1
O O7 2 0.2361 0.7412 0.9477 1
O O8 2 0.2370 0.7090 0.4785 1
O O9 2 0.2437 0.2766 0.4953 1
O O10 2 0.2834 0.2580 0.0431 1
] | 0.46 | 0.033 | 0.194 | 0.0392 |
MP | Sr3SmRhO6 | data_[Sr18Sm6Rh6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.9168]
_cell_length_b [9.9168]
_cell_length_c [11.5600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3SmRhO6]
_chemical_formula_sum '[Sr18 Sm6 Rh6 O36]'
_cell_volume [984.5327]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.3691 0.2500 1
Sm Sm1 6 0.0000 0.0000 0.2500 1
Rh Rh2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0235 0.1817 0.3901 1
] | 2.012 | 0.0 | 0.4565 | 0.0 |
MP | LiFe2OF5 | data_[Li8Fe16O8F40]
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 [Cc]
_cell_length_a [6.6967]
_cell_length_b [6.6968]
_cell_length_c [18.4476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiFe2OF5]
_chemical_formula_sum '[Li8 Fe16 O8 F40]'
_cell_volume [827.3078]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0039 0.4959 0.2518 1
Li Li1 4 0.0044 0.0040 0.0017 1
Fe Fe2 4 0.0004 0.4883 0.4111 1
Fe Fe3 4 0.0118 0.0020 0.6611 1
Fe Fe4 4 0.4780 0.0016 0.5837 1
Fe Fe5 4 0.4989 0.4779 0.8337 1
O O6 4 0.0013 0.3001 0.3368 1
O O7 4 0.1999 0.0002 0.0868 1
F F8 4 0.0004 0.2995 0.1656 1
F F9 4 0.0005 0.3024 0.6660 1
F F10 4 0.0009 0.2898 0.8375 1
F F11 4 0.0012 0.3143 0.9979 1
F F12 4 0.0012 0.3084 0.4996 1
F F13 4 0.1918 0.0017 0.7496 1
F F14 4 0.1997 0.0006 0.9154 1
F F15 4 0.2897 0.4998 0.5875 1
F F16 4 0.3016 0.4999 0.4161 1
F F17 4 0.3144 0.4985 0.2480 1
] | 2.3 | 0.06 | 0.4865 | 0.0626 |
MP | SrZnAsF | data_[Sr2Zn2As2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1539]
_cell_length_b [4.1539]
_cell_length_c [9.1749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SrZnAsF]
_chemical_formula_sum '[Sr2 Zn2 As2 F2]'
_cell_volume [158.3141]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.8462 1
Zn Zn1 2 0.0000 0.0000 0.5000 1
As As2 2 0.0000 0.5000 0.3297 1
F F3 2 0.0000 0.0000 0.0000 1
] | 0.694 | 0.0 | 0.2529 | 0.0 |
MP | MgCr2O4 | data_[Mg4Cr8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.0074]
_cell_length_b [6.2293]
_cell_length_c [8.1181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgCr2O4]
_chemical_formula_sum '[Mg4 Cr8 O16]'
_cell_volume [303.7943]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.5000 1
Cr Cr1 4 0.0000 0.2500 0.1255 1
Cr Cr2 4 0.2500 0.2500 0.7500 1
O O3 8 0.0000 0.0303 0.7559 1
O O4 8 0.2333 0.2500 0.5010 1
] | 0.741 | 0.21 | 0.2634 | 0.1617 |
MP | AlPO4 | data_[Al4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.1492]
_cell_length_b [7.6556]
_cell_length_c [6.0993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al4 P4 O16]'
_cell_volume [240.4359]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.3452 0.7500 1
O O2 8 0.0000 0.2348 0.5434 1
O O3 8 0.2493 0.4666 0.7500 1
] | 4.97 | 0.113 | 0.6716 | 0.1019 |
MP | ClO5 | data_[Cl4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0135]
_cell_length_b [8.7290]
_cell_length_c [9.2338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ClO5]
_chemical_formula_sum '[Cl4 O20]'
_cell_volume [374.1432]
_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
[
Cl Cl0 4 0.4078 0.0371 0.7215 1
O O1 4 0.0056 0.6941 0.3186 1
O O2 4 0.2757 0.6179 0.1956 1
O O3 4 0.2786 0.5214 0.6962 1
O O4 4 0.3030 0.1251 0.8272 1
O O5 4 0.3363 0.1141 0.5745 1
] | 0.536 | 0.391 | 0.2146 | 0.2508 |
MP | Li4Ti5Ni3O16 | data_[Li8Ti10Ni6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2714]
_cell_length_b [5.8246]
_cell_length_c [9.5579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti5Ni3O16]
_chemical_formula_sum '[Li8 Ti10 Ni6 O32]'
_cell_volume [571.6646]
_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 0.0094 0.0000 0.0081 1
Li Li1 2 0.1610 0.5000 0.5984 1
Li Li2 2 0.3390 0.0000 0.1038 1
Li Li3 2 0.4992 0.5000 0.5057 1
Ti Ti4 4 0.4034 0.2472 0.7791 1
Ti Ti5 2 0.1602 0.5000 0.0034 1
Ti Ti6 2 0.3269 0.5000 0.2701 1
Ti Ti7 2 0.3335 0.0000 0.4990 1
Ni Ni8 4 0.0855 0.2533 0.2895 1
Ni Ni9 2 0.1685 0.0000 0.7912 1
O O10 4 0.0808 0.2589 0.9099 1
O O11 4 0.2492 0.2767 0.1577 1
O O12 4 0.2627 0.2312 0.6566 1
O O13 4 0.4097 0.2485 0.4076 1
O O14 2 0.0053 0.0000 0.1983 1
O O15 2 0.0261 0.5000 0.1640 1
O O16 2 0.1617 0.0000 0.4060 1
O O17 2 0.1642 0.5000 0.3875 1
O O18 2 0.3326 0.5000 0.9021 1
O O19 2 0.3446 0.0000 0.8975 1
O O20 2 0.4786 0.0000 0.6629 1
O O21 2 0.4943 0.5000 0.6955 1
] | 0.382 | 0.04 | 0.1712 | 0.0456 |
MP | AgH7CN8O7 | data_[Ag4H28C4N32O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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 [P2_1/c]
_cell_length_a [7.3826]
_cell_length_b [22.4951]
_cell_length_c [6.5200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9793]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH7CN8O7]
_chemical_formula_sum '[Ag4 H28 C4 N32 O28]'
_cell_volume [1082.1560]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.4189 0.2178 0.2491 1
H H1 4 0.0038 0.0936 0.2327 1
H H2 4 0.0358 0.1937 0.1587 1
H H3 4 0.0677 0.1849 0.4078 1
H H4 4 0.0956 0.0813 0.7640 1
H H5 4 0.1472 0.0016 0.2330 1
H H6 4 0.1731 0.0177 0.7270 1
H H7 4 0.3876 0.0004 0.2263 1
C C8 4 0.2823 0.0825 0.2431 1
N N9 4 0.1227 0.1761 0.2684 1
N N10 4 0.1270 0.1144 0.2384 1
N N11 4 0.2569 0.6900 0.7733 1
N N12 4 0.2699 0.0238 0.2282 1
N N13 4 0.3987 0.5891 0.2339 1
N N14 4 0.4375 0.1157 0.2627 1
N N15 4 0.4469 0.6975 0.7763 1
N N16 4 0.4507 0.1468 0.7555 1
O O17 4 0.0599 0.0404 0.7320 1
O O18 4 0.1781 0.7295 0.8701 1
O O19 4 0.1823 0.6497 0.6737 1
O O20 4 0.2655 0.6227 0.2062 1
O O21 4 0.2860 0.1585 0.7786 1
O O22 4 0.3811 0.5338 0.2588 1
O O23 4 0.4868 0.5959 0.7514 1
] | 2.282 | 0.449 | 0.4847 | 0.2754 |
MP | Li2SiSnS4 | data_[Li4Si2Sn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.4705]
_cell_length_b [6.4705]
_cell_length_c [7.7288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Li2SiSnS4]
_chemical_formula_sum '[Li4 Si2 Sn2 S8]'
_cell_volume [323.5829]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.2500 1
Si Si1 2 0.0000 0.0000 0.5000 1
Sn Sn2 2 0.0000 0.0000 0.0000 1
S S3 8 0.1920 0.1920 0.6583 1
] | 1.919 | 0.017 | 0.4461 | 0.0232 |
MP | Mn3Ga4P6(H2O5)6 | data_[Mn6Ga8P12H24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0468]
_cell_length_b [10.1993]
_cell_length_c [13.8997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn3Ga4P6(H2O5)6]
_chemical_formula_sum '[Mn6 Ga8 P12 H24 O60]'
_cell_volume [1203.3199]
_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
[
Mn Mn0 4 0.2710 0.7192 0.9929 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.1025 0.0634 0.1706 1
Ga Ga3 4 0.4014 0.0810 0.8322 1
P P4 4 0.0366 0.1415 0.7197 1
P P5 4 0.2516 0.0037 0.0007 1
P P6 4 0.4653 0.1191 0.2913 1
H H7 4 0.0803 0.7377 0.1347 1
H H8 4 0.1998 0.2265 0.5266 1
H H9 4 0.2003 0.6204 0.1696 1
H H10 4 0.3094 0.1071 0.5244 1
H H11 4 0.3659 0.6229 0.8412 1
H H12 4 0.4303 0.7297 0.3547 1
O O13 4 0.0503 0.6070 0.7035 1
O O14 4 0.0706 0.6158 0.8932 1
O O15 4 0.0756 0.2118 0.2409 1
O O16 4 0.1262 0.5892 0.4276 1
O O17 4 0.1332 0.6685 0.1083 1
O O18 4 0.1753 0.0969 0.0590 1
O O19 4 0.1835 0.0547 0.7398 1
O O20 4 0.2002 0.1317 0.5127 1
O O21 4 0.3174 0.0305 0.2675 1
O O22 4 0.3369 0.0939 0.9481 1
O O23 4 0.3696 0.5966 0.5732 1
O O24 4 0.4015 0.6963 0.8907 1
O O25 4 0.4195 0.2352 0.7655 1
O O26 4 0.4281 0.5967 0.0980 1
O O27 4 0.4456 0.5845 0.2855 1
] | 3.546 | 0.022 | 0.5883 | 0.0285 |
MP | Lu2SO2 | data_[Lu2S1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7044]
_cell_length_b [3.7044]
_cell_length_c [6.4852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Lu2SO2]
_chemical_formula_sum '[Lu2 S1 O2]'
_cell_volume [77.0708]
_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
[
Lu Lu0 2 0.3333 0.6667 0.2838 1
S S1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6295 1
] | 3.092 | 0.0 | 0.5554 | 0.0 |
MP | TmGaO3 | data_[Tm6Ga6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.0295]
_cell_length_b [6.0295]
_cell_length_c [11.6697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [TmGaO3]
_chemical_formula_sum '[Tm6 Ga6 O18]'
_cell_volume [367.4164]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.3333 0.6667 0.2337 1
Tm Tm1 2 0.0000 0.0000 0.2751 1
Ga Ga2 6 0.0000 0.3342 0.0008 1
O O3 6 0.0000 0.3064 0.1649 1
O O4 6 0.0000 0.3599 0.8381 1
O O5 4 0.3333 0.6667 0.0218 1
O O6 2 0.0000 0.0000 0.4764 1
] | 2.931 | 0.006 | 0.5427 | 0.0101 |
MP | Cs2LiInBr6 | data_[Cs8Li4In4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0928]
_cell_length_b [11.0928]
_cell_length_c [11.0928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2LiInBr6]
_chemical_formula_sum '[Cs8 Li4 In4 Br24]'
_cell_volume [1364.9684]
_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
Li Li1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2541 1
] | 1.318 | 0.0 | 0.3674 | 0.0 |
MP | CsH6C2S2NO4 | data_[Cs4H24C8S8N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
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 [9.0097]
_cell_length_b [10.9669]
_cell_length_c [11.1735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsH6C2S2NO4]
_chemical_formula_sum '[Cs4 H24 C8 S8 N4 O16]'
_cell_volume [973.7032]
_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 0.2818 0.0246 0.0757 1
H H1 4 0.0199 0.1599 0.4489 1
H H2 4 0.1077 0.5631 0.1940 1
H H3 4 0.1166 0.0627 0.3747 1
H H4 4 0.2994 0.7125 0.0699 1
H H5 4 0.3908 0.5731 0.0495 1
H H6 4 0.4796 0.2065 0.3783 1
C C7 4 0.0066 0.1184 0.3551 1
C C8 4 0.3958 0.6729 0.0482 1
S S9 4 0.0074 0.7385 0.2571 1
S S10 4 0.3566 0.7217 0.8835 1
N N11 4 0.1682 0.6815 0.7802 1
O O12 4 0.0248 0.6815 0.3825 1
O O13 4 0.1394 0.1839 0.8156 1
O O14 4 0.3832 0.6455 0.3925 1
O O15 4 0.4667 0.6507 0.8472 1
] | 5.263 | 0.28 | 0.686 | 0.1988 |
MP | LiFe5O8 | data_[Li4Fe20O32]
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
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.4900]
_cell_length_b [8.4900]
_cell_length_c [8.4900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [LiFe5O8]
_chemical_formula_sum '[Li4 Fe20 O32]'
_cell_volume [611.9559]
_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 0.1250 0.8750 0.3750 1
Fe Fe1 12 0.1144 0.6250 0.1356 1
Fe Fe2 8 0.0053 0.4947 0.5053 1
O O3 24 0.1168 0.8788 0.6261 1
O O4 8 0.1103 0.6103 0.8897 1
] | 1.369 | 0.063 | 0.375 | 0.0651 |
MP | Ca(H8O5)2 | data_[Ca2H32O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2632]
_cell_length_b [6.2643]
_cell_length_c [10.7910]
_cell_angle_alpha [89.9006]
_cell_angle_beta [89.6911]
_cell_angle_gamma [89.7189]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca(H8O5)2]
_chemical_formula_sum '[Ca2 H32 O20]'
_cell_volume [423.3698]
_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 1 0.9887 0.9936 0.7616 1
Ca Ca1 1 0.9891 0.9905 0.2596 1
H H2 1 0.0178 0.4491 0.8837 1
H H3 1 0.0315 0.5656 0.6304 1
H H4 1 0.0366 0.4659 0.1376 1
H H5 1 0.1067 0.7020 0.4609 1
H H6 1 0.1310 0.3003 0.0423 1
H H7 1 0.2548 0.3683 0.8622 1
H H8 1 0.2608 0.6067 0.3569 1
H H9 1 0.2628 0.6578 0.6397 1
H H10 1 0.2942 0.1301 0.5431 1
H H11 1 0.3104 0.8756 0.0367 1
H H12 1 0.3438 0.4163 0.1685 1
H H13 1 0.3634 0.2512 0.3643 1
H H14 1 0.3753 0.7210 0.8582 1
H H15 1 0.3860 0.7483 0.1555 1
H H16 1 0.4157 0.3480 0.6652 1
H H17 1 0.4453 0.0143 0.3845 1
H H18 1 0.4499 0.9625 0.8691 1
H H19 1 0.4612 0.0398 0.6383 1
H H20 1 0.5612 0.0315 0.1341 1
H H21 1 0.6082 0.2711 0.8589 1
H H22 1 0.6262 0.7439 0.3732 1
H H23 1 0.6274 0.7598 0.6453 1
H H24 1 0.6437 0.2658 0.1508 1
H H25 1 0.6841 0.8939 0.5095 1
H H26 1 0.6984 0.1238 0.9679 1
H H27 1 0.7146 0.3717 0.3622 1
H H28 1 0.7449 0.6277 0.8693 1
H H29 1 0.7518 0.3861 0.6540 1
H H30 1 0.7551 0.6328 0.1433 1
H H31 1 0.8806 0.3072 0.5368 1
H H32 1 0.8904 0.6878 0.0066 1
H H33 1 0.9552 0.4491 0.3667 1
O O34 1 0.1100 0.3132 0.8879 1
O O35 1 0.1123 0.6710 0.3704 1
O O36 1 0.1146 0.7018 0.6199 1
O O37 1 0.1287 0.3293 0.1345 1
O O38 1 0.3084 0.1055 0.3877 1
O O39 1 0.3205 0.8702 0.8779 1
O O40 1 0.3242 0.1316 0.6349 1
O O41 1 0.3314 0.8903 0.1286 1
O O42 1 0.4813 0.4835 0.3302 1
O O43 1 0.4842 0.4896 0.8251 1
O O44 1 0.4871 0.4911 0.1926 1
O O45 1 0.4932 0.4903 0.6875 1
O O46 1 0.6724 0.1245 0.8767 1
O O47 1 0.6765 0.8888 0.3933 1
O O48 1 0.6769 0.9026 0.6217 1
O O49 1 0.6939 0.1211 0.1265 1
O O50 1 0.8650 0.3184 0.3782 1
O O51 1 0.8889 0.6788 0.8906 1
O O52 1 0.8948 0.3313 0.6285 1
O O53 1 0.8972 0.6827 0.1189 1
] | 3.814 | 0.021 | 0.6061 | 0.0275 |
MP | NaSbCl6 | data_[Na2Sb2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [6.6126]
_cell_length_b [6.6126]
_cell_length_c [10.9496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [NaSbCl6]
_chemical_formula_sum '[Na2 Sb2 Cl12]'
_cell_volume [478.7804]
_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 0.0000 0.0000 0.2500 1
Sb Sb1 2 0.0000 0.5000 0.0000 1
Cl Cl2 8 0.2115 0.3509 0.1558 1
Cl Cl3 4 0.2009 0.2096 0.5000 1
] | 2.051 | 0.0 | 0.4607 | 0.0 |
MP | CdCoF5 | data_[Cd4Co4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0756]
_cell_length_b [6.6864]
_cell_length_c [7.9193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdCoF5]
_chemical_formula_sum '[Cd4 Co4 F20]'
_cell_volume [431.9509]
_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
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
Co Co1 4 0.0000 0.4848 0.2500 1
F F2 8 0.0129 0.3205 0.9313 1
F F3 8 0.2190 0.4460 0.3500 1
F F4 4 0.0000 0.1502 0.2500 1
] | 0.426 | 0.156 | 0.1843 | 0.1299 |
MP | Lu2MnSe4 | data_[Lu16Mn8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.4406]
_cell_length_b [11.4406]
_cell_length_c [11.4406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Lu2MnSe4]
_chemical_formula_sum '[Lu16 Mn8 Se32]'
_cell_volume [1497.4437]
_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
[
Lu Lu0 16 0.1250 0.1250 0.1250 1
Mn Mn1 8 0.0000 0.0000 0.5000 1
Se Se2 32 0.1208 0.1208 0.8792 1
] | 0.763 | 0.0 | 0.2681 | 0.0 |
MP | Li4Zn(PS4)2 | data_[Li4Zn1P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7843]
_cell_length_b [6.2396]
_cell_length_c [10.1974]
_cell_angle_alpha [79.8588]
_cell_angle_beta [73.9672]
_cell_angle_gamma [62.5324]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Zn(PS4)2]
_chemical_formula_sum '[Li4 Zn1 P2 S8]'
_cell_volume [313.3383]
_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 0.2303 0.2671 0.2400 1
Li Li1 1 0.5015 0.4877 0.5099 1
Li Li2 1 0.8681 0.8847 0.3564 1
Li Li3 1 0.9939 0.0164 0.9925 1
Zn Zn4 1 0.7672 0.7345 0.7590 1
P P5 1 0.1434 0.1170 0.6231 1
P P6 1 0.6098 0.6291 0.1296 1
S S7 1 0.0715 0.8392 0.5784 1
S S8 1 0.2381 0.9193 0.1677 1
S S9 1 0.3170 0.0366 0.7866 1
S S10 1 0.3804 0.1965 0.4520 1
S S11 1 0.5767 0.3430 0.0854 1
S S12 1 0.7673 0.3964 0.6812 1
S S13 1 0.7763 0.5620 0.2970 1
S S14 1 0.8835 0.6955 0.9662 1
] | 2.737 | 0.012 | 0.5266 | 0.0176 |
MP | Li4Cu5(P3O11)2 | data_[Li8Cu10P12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.3355]
_cell_length_b [6.7591]
_cell_length_c [10.6513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Cu5(P3O11)2]
_chemical_formula_sum '[Li8 Cu10 P12 O44]'
_cell_volume [855.9200]
_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 0.1832 0.6179 0.0526 1
Li Li1 4 0.3364 0.0252 0.3772 1
Cu Cu2 4 0.1294 0.2404 0.7863 1
Cu Cu3 4 0.3386 0.0076 0.7998 1
Cu Cu4 2 0.0000 0.0000 0.0000 1
P P5 4 0.0945 0.7305 0.7718 1
P P6 4 0.2571 0.1118 0.0696 1
P P7 4 0.4185 0.7071 0.5793 1
O O8 4 0.0009 0.6900 0.6380 1
O O9 4 0.0087 0.7269 0.3545 1
O O10 4 0.1656 0.5935 0.2452 1
O O11 4 0.1691 0.5523 0.5464 1
O O12 4 0.1704 0.5597 0.8365 1
O O13 4 0.2440 0.2396 0.6746 1
O O14 4 0.2630 0.2189 0.9443 1
O O15 4 0.3513 0.6245 0.1187 1
O O16 4 0.3769 0.0034 0.1289 1
O O17 4 0.3903 0.7064 0.4289 1
O O18 4 0.4565 0.2167 0.8522 1
] | 0.052 | 0.071 | 0.0389 | 0.0714 |
MP | P4S7 | data_[P16S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5033]
_cell_length_b [18.7319]
_cell_length_c [11.6552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P4S7]
_chemical_formula_sum '[P16 S28]'
_cell_volume [1363.6294]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0221 0.0462 0.2385 1
P P1 4 0.1116 0.2044 0.1512 1
P P2 4 0.3883 0.1699 0.4854 1
P P3 4 0.3978 0.1238 0.2148 1
S S4 4 0.1401 0.6334 0.3945 1
S S5 4 0.1598 0.0325 0.7840 1
S S6 4 0.1823 0.0822 0.4469 1
S S7 4 0.2109 0.2477 0.8430 1
S S8 4 0.2539 0.0231 0.1946 1
S S9 4 0.3960 0.6421 0.0699 1
S S10 4 0.4733 0.6967 0.8232 1
] | 2.762 | 0.0 | 0.5287 | 0.0 |
MP | Zr4Ti(PbO3)5 | data_[Zr8Ti2Pb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8836]
_cell_length_b [5.9508]
_cell_length_c [24.2817]
_cell_angle_alpha [83.3812]
_cell_angle_beta [89.9841]
_cell_angle_gamma [60.3780]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr4Ti(PbO3)5]
_chemical_formula_sum '[Zr8 Ti2 Pb10 O30]'
_cell_volume [732.5399]
_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
[
Zr Zr0 1 0.0791 0.8412 0.2964 1
Zr Zr1 1 0.1798 0.6396 0.5989 1
Zr Zr2 1 0.2780 0.4441 0.8970 1
Zr Zr3 1 0.3796 0.2414 0.1955 1
Zr Zr4 1 0.4798 0.0404 0.4979 1
Zr Zr5 1 0.6769 0.6457 0.0941 1
Zr Zr6 1 0.7797 0.4406 0.3971 1
Zr Zr7 1 0.8797 0.2402 0.7001 1
Ti Ti8 1 0.5754 0.8475 0.7977 1
Ti Ti9 1 0.9763 0.0485 0.9955 1
Pb Pb10 1 0.0984 0.8030 0.4426 1
Pb Pb11 1 0.2008 0.6001 0.7471 1
Pb Pb12 1 0.2943 0.4140 0.0402 1
Pb Pb13 1 0.3983 0.2033 0.3421 1
Pb Pb14 1 0.4985 0.0005 0.6450 1
Pb Pb15 1 0.5991 0.8016 0.9427 1
Pb Pb16 1 0.6978 0.6042 0.2413 1
Pb Pb17 1 0.7990 0.4027 0.5431 1
Pb Pb18 1 0.8945 0.2111 0.8439 1
Pb Pb19 1 0.9971 0.0032 0.1384 1
O O20 1 0.0213 0.3999 0.1523 1
O O21 1 0.0784 0.3968 0.6574 1
O O22 1 0.0824 0.8969 0.6565 1
O O23 1 0.1215 0.7028 0.9527 1
O O24 1 0.1454 0.1817 0.9457 1
O O25 1 0.1627 0.1859 0.4420 1
O O26 1 0.2455 0.9914 0.7584 1
O O27 1 0.2805 0.0010 0.2549 1
O O28 1 0.2860 0.4978 0.2527 1
O O29 1 0.3163 0.2982 0.5548 1
O O30 1 0.3502 0.7952 0.0404 1
O O31 1 0.3512 0.7856 0.5429 1
O O32 1 0.4190 0.6008 0.3556 1
O O33 1 0.4755 0.6019 0.8539 1
O O34 1 0.4812 0.0843 0.8508 1
O O35 1 0.5190 0.8965 0.1518 1
O O36 1 0.5546 0.3864 0.1400 1
O O37 1 0.5640 0.3842 0.6444 1
O O38 1 0.6458 0.1908 0.9551 1
O O39 1 0.6800 0.2003 0.4562 1
O O40 1 0.6865 0.6979 0.4541 1
O O41 1 0.7190 0.5061 0.7553 1
O O42 1 0.7428 0.9819 0.7480 1
O O43 1 0.7607 0.9864 0.2410 1
O O44 1 0.8211 0.7994 0.5567 1
O O45 1 0.8766 0.8066 0.0517 1
O O46 1 0.8824 0.2865 0.0478 1
O O47 1 0.9154 0.0979 0.3535 1
O O48 1 0.9518 0.5862 0.3414 1
O O49 1 0.9549 0.5915 0.8432 1
] | 2.858 | 0.032 | 0.5368 | 0.0383 |
MP | PrSe2NO13 | data_[Pr4Se8N4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [5.8846]
_cell_length_b [10.1714]
_cell_length_c [18.4432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [PrSe2NO13]
_chemical_formula_sum '[Pr4 Se8 N4 O52]'
_cell_volume [1103.9068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.2500 0.2500 0.4524 1
Se Se1 8 0.2417 0.5141 0.1127 1
N N2 4 0.2500 0.7500 0.2951 1
O O3 8 0.0099 0.0740 0.4151 1
O O4 8 0.0601 0.6334 0.6075 1
O O5 8 0.1517 0.6522 0.2928 1
O O6 8 0.1769 0.7064 0.9586 1
O O7 8 0.1826 0.1068 0.0562 1
O O8 8 0.2165 0.0400 0.6969 1
O O9 4 0.2500 0.2500 0.3176 1
] | 0.655 | 0.46 | 0.2439 | 0.2799 |
MP | H14Se2N3O8 | data_[H28Se4N6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2941]
_cell_length_b [8.9177]
_cell_length_c [10.5140]
_cell_angle_alpha [77.1036]
_cell_angle_beta [88.9505]
_cell_angle_gamma [69.3979]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14Se2N3O8]
_chemical_formula_sum '[H28 Se4 N6 O16]'
_cell_volume [537.2866]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0049 0.0374 0.8069 1
H H1 2 0.0063 0.8657 0.7619 1
H H2 2 0.0216 0.1203 0.0766 1
H H3 2 0.0840 0.5182 0.8909 1
H H4 2 0.1240 0.4131 0.5878 1
H H5 2 0.1794 0.5785 0.3182 1
H H6 2 0.2314 0.8624 0.8562 1
H H7 2 0.2342 0.4187 0.2418 1
H H8 2 0.2949 0.1249 0.6280 1
H H9 2 0.3655 0.5589 0.2038 1
H H10 2 0.4323 0.4095 0.3475 1
H H11 2 0.4394 0.0278 0.3343 1
H H12 2 0.4667 0.8477 0.4409 1
H H13 2 0.4958 0.1482 0.7180 1
Se Se14 2 0.1154 0.7136 0.5532 1
Se Se15 2 0.3620 0.2677 0.9659 1
N N16 2 0.0555 0.9117 0.8388 1
N N17 2 0.3002 0.4925 0.2772 1
N N18 2 0.4702 0.0972 0.6433 1
O O19 2 0.0168 0.7930 0.3912 1
O O20 2 0.0917 0.1942 0.3491 1
O O21 2 0.1581 0.2066 0.9258 1
O O22 2 0.2263 0.4900 0.9425 1
O O23 2 0.2619 0.4414 0.5835 1
O O24 2 0.3465 0.7657 0.5772 1
O O25 2 0.4246 0.7620 0.1309 1
O O26 2 0.4454 0.2120 0.1226 1
] | 0.415 | 0.217 | 0.1811 | 0.1656 |
MP | As2H5CO6 | data_[As8H20C4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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 [Cc]
_cell_length_a [7.7692]
_cell_length_b [12.6652]
_cell_length_c [7.5214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [As2H5CO6]
_chemical_formula_sum '[As8 H20 C4 O24]'
_cell_volume [740.0779]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.3863 0.1186 0.0353 1
As As1 4 0.3868 0.3783 0.9564 1
H H2 4 0.1392 0.2413 0.9152 1
H H3 4 0.1581 0.0779 0.5504 1
H H4 4 0.1595 0.4286 0.4552 1
H H5 4 0.3710 0.0666 0.3355 1
H H6 4 0.3748 0.4432 0.6643 1
C C7 4 0.2692 0.2459 0.9713 1
O O8 4 0.0764 0.1390 0.5776 1
O O9 4 0.0820 0.3655 0.4274 1
O O10 4 0.2732 0.4817 0.0363 1
O O11 4 0.2791 0.0093 0.9686 1
O O12 4 0.4320 0.1241 0.2626 1
O O13 4 0.4469 0.3889 0.7343 1
] | 1.659 | 0.349 | 0.4147 | 0.232 |
MP | Ba6YBr15 | data_[Ba48Y8Br120]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.7347]
_cell_length_b [16.1171]
_cell_length_c [32.3740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba6YBr15]
_chemical_formula_sum '[Ba48 Y8 Br120]'
_cell_volume [8207.2729]
_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
[
Ba Ba0 8 0.0209 0.0054 0.1175 1
Ba Ba1 8 0.0260 0.4235 0.8544 1
Ba Ba2 8 0.2052 0.2576 0.1389 1
Ba Ba3 8 0.2254 0.0265 0.2458 1
Ba Ba4 8 0.2261 0.4475 0.9752 1
Ba Ba5 8 0.2334 0.3179 0.3693 1
Y Y6 8 0.2364 0.4766 0.6123 1
Br Br7 8 0.0844 0.1349 0.1926 1
Br Br8 8 0.1007 0.4399 0.4193 1
Br Br9 8 0.1174 0.1475 0.0666 1
Br Br10 8 0.1176 0.1090 0.6879 1
Br Br11 8 0.1227 0.3771 0.5687 1
Br Br12 8 0.1236 0.4371 0.1725 1
Br Br13 8 0.1293 0.4295 0.3012 1
Br Br14 8 0.1311 0.1498 0.3884 1
Br Br15 8 0.1355 0.3048 0.9173 1
Br Br16 8 0.1398 0.0351 0.9466 1
Br Br17 8 0.1493 0.0681 0.8314 1
Br Br18 8 0.1495 0.3929 0.0656 1
Br Br19 8 0.1504 0.0981 0.5597 1
Br Br20 8 0.1599 0.3264 0.7957 1
Br Br21 8 0.1868 0.3550 0.6778 1
] | 3.872 | 0.062 | 0.6098 | 0.0643 |
MP | RbHfC(OF)4 | data_[Rb4Hf4C4O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hf 1.3000 1.5500 0.8500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0727]
_cell_length_b [8.0747]
_cell_length_c [15.6291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbHfC(OF)4]
_chemical_formula_sum '[Rb4 Hf4 C4 O16 F16]'
_cell_volume [812.4606]
_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 0.4121 0.6950 0.9024 1
Hf Hf1 4 0.0691 0.6595 0.0850 1
C C2 4 0.1116 0.0005 0.0038 1
O O3 4 0.1675 0.1301 0.9749 1
O O4 4 0.2185 0.6283 0.5382 1
O O5 4 0.2397 0.0985 0.7732 1
O O6 4 0.3041 0.2290 0.7548 1
F F7 4 0.0378 0.1147 0.5592 1
F F8 4 0.1749 0.7352 0.7095 1
F F9 4 0.1767 0.0852 0.3966 1
F F10 4 0.3496 0.5725 0.1152 1
] | 2.193 | 0.23 | 0.4757 | 0.1727 |
MP | Na4Sb2C4SO16 | data_[Na32Sb16C32S8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [14.2350]
_cell_length_b [14.4496]
_cell_length_c [15.2917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Na4Sb2C4SO16]
_chemical_formula_sum '[Na32 Sb16 C32 S8 O128]'
_cell_volume [3145.3450]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0000 0.2023 0.5000 1
Na Na1 16 0.0466 0.2500 0.7500 1
Sb Sb2 16 0.1250 0.1250 0.1250 1
C C3 32 0.0980 0.0954 0.9107 1
S S4 8 0.0000 0.0000 0.5000 1
O O5 32 0.0319 0.1578 0.9011 1
O O6 32 0.0617 0.0610 0.5546 1
O O7 32 0.0976 0.1526 0.2718 1
O O8 32 0.1087 0.0321 0.8511 1
] | 2.103 | 0.059 | 0.4663 | 0.0618 |
MP | La4Mn4O11 | data_[La8Mn8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.9644]
_cell_length_b [7.9923]
_cell_length_c [11.2859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.3178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [La4Mn4O11]
_chemical_formula_sum '[La8 Mn8 O22]'
_cell_volume [522.6737]
_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 0.0449 0.0083 0.5108 1
La La1 2 0.4633 0.4864 0.9850 1
La La2 2 0.5520 0.0101 0.5314 1
La La3 2 0.9340 0.4837 0.4669 1
Mn Mn4 2 0.0005 0.2492 0.2503 1
Mn Mn5 2 0.0020 0.2491 0.7498 1
Mn Mn6 2 0.5006 0.2513 0.7503 1
Mn Mn7 2 0.5013 0.2422 0.2504 1
O O8 2 0.0365 0.4955 0.8083 1
O O9 2 0.1953 0.3027 0.7025 1
O O10 2 0.3006 0.2078 0.4941 1
O O11 2 0.3022 0.1992 0.0166 1
O O12 2 0.4530 0.0121 0.2782 1
O O13 2 0.5115 0.4823 0.2160 1
O O14 2 0.6672 0.2971 0.4788 1
O O15 2 0.7353 0.3103 0.0057 1
O O16 2 0.8001 0.2024 0.7907 1
O O17 2 0.8076 0.2096 0.3079 1
O O18 2 0.9738 0.0038 0.6862 1
] | 0.226 | 0.135 | 0.1182 | 0.1166 |
MP | CoO2 | data_[Co30O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8027]
_cell_length_b [10.6818]
_cell_length_c [10.7074]
_cell_angle_alpha [85.0872]
_cell_angle_beta [86.5025]
_cell_angle_gamma [87.3665]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CoO2]
_chemical_formula_sum '[Co30 O60]'
_cell_volume [1114.0442]
_cell_formula_units_Z [30]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0275 0.5567 0.6330 1
Co Co1 1 0.0599 0.4776 0.9005 1
Co Co2 1 0.1083 0.7448 0.4015 1
Co Co3 1 0.1585 0.9609 0.8618 1
Co Co4 1 0.1809 0.7566 0.7203 1
Co Co5 1 0.2335 0.6128 0.1844 1
Co Co6 1 0.2387 0.3044 0.2143 1
Co Co7 1 0.2460 0.9252 0.1718 1
Co Co8 1 0.2702 0.0718 0.3951 1
Co Co9 1 0.3829 0.1178 0.0306 1
Co Co10 1 0.4099 0.7211 0.8730 1
Co Co11 1 0.4444 0.4350 0.0522 1
Co Co12 1 0.4863 0.8359 0.5622 1
Co Co13 1 0.4888 0.5745 0.5340 1
Co Co14 1 0.4992 0.3362 0.3278 1
Co Co15 1 0.5152 0.7253 0.2328 1
Co Co16 1 0.5178 0.2831 0.7478 1
Co Co17 1 0.5687 0.9961 0.8723 1
Co Co18 1 0.6355 0.0498 0.5491 1
Co Co19 1 0.6738 0.2524 0.0361 1
Co Co20 1 0.6941 0.0170 0.1861 1
Co Co21 1 0.7187 0.4255 0.5341 1
Co Co22 1 0.7341 0.5911 0.9858 1
Co Co23 1 0.7642 0.6470 0.7203 1
Co Co24 1 0.7690 0.7511 0.4880 1
Co Co25 1 0.7971 0.9086 0.7380 1
Co Co26 1 0.8346 0.3457 0.8004 1
Co Co27 1 0.9078 0.1991 0.2626 1
Co Co28 1 0.9370 0.1905 0.5610 1
Co Co29 1 0.9773 0.9715 0.4354 1
O O30 1 0.0676 0.2532 0.1981 1
O O31 1 0.0799 0.0921 0.4843 1
O O32 1 0.0856 0.1281 0.8241 1
O O33 1 0.0884 0.9048 0.7228 1
O O34 1 0.1144 0.6061 0.3166 1
O O35 1 0.1168 0.5237 0.0701 1
O O36 1 0.1246 0.7027 0.5649 1
O O37 1 0.1290 0.5928 0.7666 1
O O38 1 0.1402 0.3256 0.5382 1
O O39 1 0.1426 0.9160 0.3358 1
O O40 1 0.1509 0.4428 0.5288 1
O O41 1 0.2223 0.7915 0.8825 1
O O42 1 0.2270 0.3263 0.8355 1
O O43 1 0.2378 0.0030 0.0074 1
O O44 1 0.3232 0.3649 0.7609 1
O O45 1 0.3242 0.2520 0.3596 1
O O46 1 0.3254 0.7595 0.1658 1
O O47 1 0.3305 0.2871 0.0525 1
O O48 1 0.3321 0.0632 0.2099 1
O O49 1 0.3467 0.4657 0.2071 1
O O50 1 0.3756 0.9547 0.5095 1
O O51 1 0.3767 0.7354 0.6863 1
O O52 1 0.4089 0.5584 0.9312 1
O O53 1 0.4396 0.6889 0.4102 1
O O54 1 0.4430 0.1363 0.8602 1
O O55 1 0.4956 0.8497 0.9285 1
O O56 1 0.5459 0.4466 0.6489 1
O O57 1 0.5588 0.1800 0.6141 1
O O58 1 0.5659 0.1023 0.2985 1
O O59 1 0.5660 0.3439 0.1480 1
O O60 1 0.5801 0.0822 0.0482 1
O O61 1 0.5948 0.4548 0.4135 1
O O62 1 0.5990 0.9411 0.6961 1
O O63 1 0.6143 0.6260 0.1046 1
O O64 1 0.6147 0.6979 0.5879 1
O O65 1 0.6160 0.1649 0.3860 1
O O66 1 0.6223 0.8757 0.2083 1
O O67 1 0.6446 0.9006 0.4642 1
O O68 1 0.6723 0.2768 0.8649 1
O O69 1 0.7179 0.6807 0.3336 1
O O70 1 0.7414 0.5125 0.8317 1
O O71 1 0.7494 0.7404 0.8509 1
O O72 1 0.7712 0.0050 0.8559 1
O O73 1 0.8001 0.1533 0.1292 1
O O74 1 0.8085 0.4006 0.0499 1
O O75 1 0.8093 0.3068 0.6338 1
O O76 1 0.8143 0.6187 0.2814 1
O O77 1 0.8380 0.0286 0.5769 1
O O78 1 0.8433 0.5694 0.5641 1
O O79 1 0.8503 0.7859 0.6403 1
O O80 1 0.8544 0.0399 0.3099 1
O O81 1 0.8721 0.8714 0.0756 1
O O82 1 0.8782 0.2717 0.4014 1
O O83 1 0.9104 0.3595 0.9653 1
O O84 1 0.9234 0.8142 0.4069 1
O O85 1 0.9332 0.6276 0.9891 1
O O86 1 0.9732 0.1501 0.7632 1
O O87 1 0.9892 0.5883 0.1013 1
O O88 1 0.9909 0.9066 0.0669 1
O O89 1 0.9910 0.4187 0.7474 1
] | 0.013 | 0.697 | 0.013 | 0.3658 |
MP | KBi3S5 | data_[K4Bi12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.9891]
_cell_length_b [4.1127]
_cell_length_c [17.4715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KBi3S5]
_chemical_formula_sum '[K4 Bi12 S20]'
_cell_volume [1220.7479]
_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 0.0007 0.2500 0.7901 1
Bi Bi1 4 0.0835 0.7500 0.5687 1
Bi Bi2 4 0.1600 0.2500 0.3756 1
Bi Bi3 4 0.2393 0.2500 0.7099 1
S S4 4 0.0388 0.7500 0.4001 1
S S5 4 0.1250 0.7500 0.7193 1
S S6 4 0.1439 0.2500 0.2169 1
S S7 4 0.1877 0.2500 0.5393 1
S S8 4 0.2309 0.2500 0.8627 1
] | 1.423 | 0.012 | 0.3829 | 0.0176 |
MP | Cs2LiCo(CN)6 | data_[Cs8Li4Co4C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6081]
_cell_length_b [10.6081]
_cell_length_c [10.6081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2LiCo(CN)6]
_chemical_formula_sum '[Cs8 Li4 Co4 C24 N24]'
_cell_volume [1193.7511]
_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
Li Li1 4 0.0000 0.0000 0.5000 1
Co Co2 4 0.0000 0.0000 0.0000 1
C C3 24 0.0000 0.0000 0.1768 1
N N4 24 0.0000 0.0000 0.2876 1
] | 4.282 | 0.024 | 0.6345 | 0.0305 |
MP | Cr2XeF10 | data_[Cr8Xe4F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9158]
_cell_length_b [9.5450]
_cell_length_c [10.8309]
_cell_angle_alpha [75.7918]
_cell_angle_beta [81.6461]
_cell_angle_gamma [88.1173]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr2XeF10]
_chemical_formula_sum '[Cr8 Xe4 F40]'
_cell_volume [884.0471]
_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
[
Cr Cr0 2 0.2183 0.9159 0.6244 1
Cr Cr1 2 0.2912 0.7507 0.9735 1
Cr Cr2 2 0.3999 0.2578 0.4418 1
Cr Cr3 2 0.4177 0.6617 0.2890 1
Xe Xe4 2 0.0773 0.5165 0.7218 1
Xe Xe5 2 0.1981 0.1184 0.0651 1
F F6 2 0.0699 0.7554 0.6797 1
F F7 2 0.0783 0.3003 0.7593 1
F F8 2 0.0812 0.0256 0.6885 1
F F9 2 0.1082 0.6722 0.9808 1
F F10 2 0.1511 0.9092 0.0307 1
F F11 2 0.1682 0.9504 0.4693 1
F F12 2 0.2070 0.2996 0.4736 1
F F13 2 0.2244 0.3154 0.0968 1
F F14 2 0.2534 0.6126 0.4073 1
F F15 2 0.2843 0.8564 0.7916 1
F F16 2 0.2934 0.6563 0.1552 1
F F17 2 0.3658 0.0716 0.5710 1
F F18 2 0.3759 0.7835 0.5798 1
F F19 2 0.3898 0.1716 0.3177 1
F F20 2 0.3986 0.8501 0.2625 1
F F21 2 0.4032 0.6158 0.9238 1
F F22 2 0.4114 0.3444 0.8183 1
F F23 2 0.4353 0.8736 0.9776 1
F F24 2 0.4427 0.4390 0.3221 1
F F25 2 0.4533 0.3415 0.5742 1
] | 1.28 | 0.007 | 0.3617 | 0.0115 |
MP | Ca4As2O | data_[Ca8As4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5666]
_cell_length_b [4.5666]
_cell_length_c [15.4974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca4As2O]
_chemical_formula_sum '[Ca8 As4 O2]'
_cell_volume [323.1741]
_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 4 0.0000 0.0000 0.3283 1
Ca Ca1 4 0.0000 0.5000 0.0000 1
As As2 4 0.0000 0.0000 0.1372 1
O O3 2 0.0000 0.0000 0.5000 1
] | 1.213 | 0.0 | 0.3511 | 0.0 |
MP | Na2ZrSe3 | data_[Na8Zr4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0067]
_cell_length_b [12.1561]
_cell_length_c [7.3380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2ZrSe3]
_chemical_formula_sum '[Na8 Zr4 Se12]'
_cell_volume [591.4125]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1576 0.5000 1
Na Na1 2 0.0000 0.0000 0.0000 1
Na Na2 2 0.0000 0.5000 0.5000 1
Zr Zr3 4 0.0000 0.3312 0.0000 1
Se Se4 8 0.2435 0.3193 0.7758 1
Se Se5 4 0.2140 0.5000 0.2228 1
] | 1.317 | 0.0 | 0.3673 | 0.0 |
MP | YMg30SiO32 | data_[Y1Mg30Si1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6379]
_cell_length_b [8.6379]
_cell_length_c [8.6427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YMg30SiO32]
_chemical_formula_sum '[Y1 Mg30 Si1 O32]'
_cell_volume [644.8658]
_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 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2580 0.2557 1
Mg Mg2 8 0.2509 0.5000 0.2511 1
Mg Mg3 4 0.2519 0.2519 0.5000 1
Mg Mg4 4 0.2564 0.2564 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Si Si9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2485 0.2485 0.2498 1
O O11 4 0.0000 0.2594 0.0000 1
O O12 4 0.0000 0.2641 0.5000 1
O O13 4 0.0000 0.5000 0.2493 1
O O14 4 0.2512 0.5000 0.0000 1
O O15 4 0.2515 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2530 1
O O17 2 0.5000 0.5000 0.2496 1
] | 0.154 | 0.125 | 0.0892 | 0.11 |
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