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 | Y2Au5F21 | data_[Y4Au10F42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.2032]
_cell_length_b [8.1271]
_cell_length_c [15.1226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Y2Au5F21]
_chemical_formula_sum '[Y4 Au10 F42]'
_cell_volume [908.5705]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1847 0.3321 0.5020 1
Au Au1 4 0.1279 0.1682 0.9049 1
Au Au2 4 0.3058 0.4398 0.2936 1
Au Au3 2 0.5000 0.0180 0.2500 1
F F4 4 0.0151 0.1749 0.5351 1
F F5 4 0.0816 0.3259 0.1789 1
F F6 4 0.1196 0.0733 0.4100 1
F F7 4 0.1427 0.4101 0.8975 1
F F8 4 0.2530 0.1538 0.8380 1
F F9 4 0.3043 0.3002 0.3997 1
F F10 4 0.3067 0.4168 0.6894 1
F F11 4 0.3962 0.1493 0.6309 1
F F12 4 0.4007 0.1895 0.1390 1
F F13 4 0.4627 0.4636 0.5845 1
F F14 2 0.0000 0.5000 0.0000 1
] | 1.652 | 0.0 | 0.4138 | 0.0 |
MP | LiCuS | data_[Li4Cu4S4]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2499]
_cell_length_b [3.7115]
_cell_length_c [3.7221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCuS]
_chemical_formula_sum '[Li4 Cu4 S4]'
_cell_volume [169.2251]
_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 0.0784 0.2500 0.2641 1
Cu Cu1 4 0.2499 0.7500 0.2797 1
S S2 4 0.1231 0.7500 0.7643 1
] | 1.707 | 0.026 | 0.4208 | 0.0325 |
MP | H20C3(N2O5)2 | data_[H80C12N16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [7.2469]
_cell_length_b [16.0120]
_cell_length_c [10.5527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [H20C3(N2O5)2]
_chemical_formula_sum '[H80 C12 N16 O40]'
_cell_volume [1224.5031]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.1572 0.1671 0.7871 1
H H1 16 0.1634 0.0740 0.8641 1
H H2 16 0.1691 0.1449 0.3940 1
H H3 16 0.1724 0.0994 0.2487 1
H H4 8 0.0000 0.0486 0.6066 1
H H5 8 0.0000 0.1581 0.0579 1
C C6 8 0.0000 0.2211 0.5834 1
C C7 4 0.0000 0.0000 0.0702 1
N N8 16 0.2445 0.1208 0.8241 1
O O9 8 0.0000 0.0712 0.1300 1
O O10 8 0.0000 0.1504 0.5268 1
O O11 8 0.0000 0.2118 0.0059 1
O O12 8 0.0000 0.2332 0.7028 1
O O13 4 0.0000 0.0000 0.6611 1
O O14 4 0.0000 0.0000 0.9465 1
] | 4.713 | 0.007 | 0.6584 | 0.0115 |
MP | Na3B7O12 | data_[Na6B14O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7186]
_cell_length_b [8.3740]
_cell_length_c [8.9415]
_cell_angle_alpha [95.0413]
_cell_angle_beta [100.7546]
_cell_angle_gamma [99.4271]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3B7O12]
_chemical_formula_sum '[Na6 B14 O24]'
_cell_volume [483.8965]
_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 0.0688 0.7289 0.3362 1
Na Na1 2 0.2346 0.7715 0.0216 1
Na Na2 2 0.4461 0.9186 0.7102 1
B B3 2 0.0098 0.6949 0.6950 1
B B4 2 0.0986 0.0487 0.1926 1
B B5 2 0.2133 0.1556 0.4734 1
B B6 2 0.2254 0.1289 0.9503 1
B B7 2 0.3138 0.5030 0.2727 1
B B8 2 0.3396 0.5502 0.7082 1
B B9 2 0.4008 0.2717 0.7541 1
O O10 2 0.0281 0.1185 0.8623 1
O O11 2 0.0348 0.8327 0.8117 1
O O12 2 0.0868 0.2688 0.4565 1
O O13 2 0.1085 0.4571 0.2666 1
O O14 2 0.2189 0.0424 0.3514 1
O O15 2 0.2228 0.6682 0.6865 1
O O16 2 0.2595 0.0793 0.0947 1
O O17 2 0.2790 0.4023 0.7555 1
O O18 2 0.3309 0.1475 0.6158 1
O O19 2 0.3764 0.6589 0.2374 1
O O20 2 0.3983 0.1873 0.8937 1
O O21 2 0.4575 0.4044 0.3134 1
] | 4.922 | 0.0 | 0.6692 | 0.0 |
MP | Nd2Ge(BO4)2 | data_[Nd8Ge4B8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.8357]
_cell_length_b [4.5201]
_cell_length_c [9.5834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Nd2Ge(BO4)2]
_chemical_formula_sum '[Nd8 Ge4 B8 O32]'
_cell_volume [599.3377]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1404 0.0416 0.4740 1
Ge Ge1 4 0.0000 0.4227 0.7500 1
B B2 8 0.2005 0.4674 0.2043 1
O O3 8 0.0046 0.2049 0.6002 1
O O4 8 0.1066 0.3500 0.2668 1
O O5 8 0.1929 0.4623 0.0540 1
O O6 8 0.2194 0.2266 0.7604 1
] | 4.495 | 0.0 | 0.6466 | 0.0 |
MP | Li2TiMn3O8 | data_[Li6Ti3Mn9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7918]
_cell_length_b [8.8666]
_cell_length_c [10.4322]
_cell_angle_alpha [114.7361]
_cell_angle_beta [105.7273]
_cell_angle_gamma [90.2657]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2TiMn3O8]
_chemical_formula_sum '[Li6 Ti3 Mn9 O24]'
_cell_volume [464.0688]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1691 0.1689 0.8373 1
Li Li1 2 0.3442 0.3336 0.6668 1
Li Li2 1 0.0000 0.0000 0.0000 1
Li Li3 1 0.0000 0.5000 0.5000 1
Ti Ti4 2 0.1623 0.1665 0.3334 1
Ti Ti5 1 0.5000 0.5000 0.0000 1
Mn Mn6 2 0.1676 0.6704 0.8387 1
Mn Mn7 2 0.3319 0.8329 0.6666 1
Mn Mn8 2 0.3373 0.3379 0.1708 1
Mn Mn9 1 0.0000 0.0000 0.5000 1
Mn Mn10 1 0.0000 0.5000 0.0000 1
Mn Mn11 1 0.5000 0.0000 0.5000 1
O O12 2 0.0045 0.7462 0.5231 1
O O13 2 0.0241 0.2559 0.0236 1
O O14 2 0.1469 0.9207 0.8109 1
O O15 2 0.1504 0.3842 0.3109 1
O O16 2 0.1754 0.9493 0.3544 1
O O17 2 0.1823 0.4220 0.8582 1
O O18 2 0.3188 0.0774 0.6424 1
O O19 2 0.3255 0.5488 0.1506 1
O O20 2 0.3387 0.5894 0.6917 1
O O21 2 0.3483 0.1269 0.1882 1
O O22 2 0.4926 0.2092 0.4798 1
O O23 2 0.4927 0.7175 0.9802 1
] | 0.999 | 0.073 | 0.3147 | 0.0729 |
MP | Rb9Fe2S7 | data_[Rb36Fe8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [13.2710]
_cell_length_b [13.2710]
_cell_length_c [13.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb9Fe2S7]
_chemical_formula_sum '[Rb36 Fe8 S28]'
_cell_volume [2337.2742]
_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 12 0.0009 0.2978 0.8337 1
Rb Rb1 12 0.0435 0.7904 0.1758 1
Rb Rb2 4 0.0581 0.0581 0.0581 1
Rb Rb3 4 0.0861 0.5861 0.9139 1
Rb Rb4 4 0.2356 0.2356 0.2356 1
Fe Fe5 4 0.0724 0.9276 0.4276 1
Fe Fe6 4 0.0994 0.4006 0.5994 1
S S7 12 0.0520 0.3132 0.0785 1
S S8 12 0.0630 0.8369 0.9112 1
S S9 4 0.2020 0.2980 0.7020 1
] | 0.452 | 0.116 | 0.1918 | 0.104 |
MP | CaC2S2(OF)6 | data_[Ca3C6S6O18F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
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 [R-3]
_cell_length_a [5.7670]
_cell_length_b [5.7670]
_cell_length_c [31.4150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaC2S2(OF)6]
_chemical_formula_sum '[Ca3 C6 S6 O18 F18]'
_cell_volume [904.8264]
_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
[
Ca Ca0 3 0.0000 0.0000 0.0000 1
C C1 6 0.0000 0.0000 0.2199 1
S S2 6 0.0000 0.0000 0.2795 1
O O3 18 0.0501 0.5272 0.3758 1
F F4 18 0.0798 0.2490 0.2054 1
] | 6.021 | 0.176 | 0.72 | 0.142 |
MP | Na6MnS4 | data_[Na12Mn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.0095]
_cell_length_b [9.0095]
_cell_length_c [6.9841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na6MnS4]
_chemical_formula_sum '[Na12 Mn2 S8]'
_cell_volume [490.9491]
_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 6 0.0653 0.5326 0.8679 1
Na Na1 6 0.1466 0.2932 0.5364 1
Mn Mn2 2 0.3333 0.6667 0.2509 1
S S3 6 0.1869 0.3738 0.1427 1
S S4 2 0.3333 0.6667 0.5958 1
] | 1.4 | 0.0 | 0.3796 | 0.0 |
MP | Ag6HgGeSe6 | data_[Ag12Hg2Ge2Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.2484]
_cell_length_b [7.7932]
_cell_length_c [11.1117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ag6HgGeSe6]
_chemical_formula_sum '[Ag12 Hg2 Ge2 Se12]'
_cell_volume [714.2758]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2153 0.9127 0.1634 1
Ag Ag1 4 0.2443 0.4698 0.7157 1
Ag Ag2 2 0.0000 0.2426 0.5088 1
Ag Ag3 2 0.0000 0.4035 0.9746 1
Hg Hg4 2 0.0000 0.9490 0.8506 1
Ge Ge5 2 0.0000 0.7531 0.4714 1
Se Se6 4 0.2410 0.7564 0.5915 1
Se Se7 2 0.0000 0.2492 0.7461 1
Se Se8 2 0.0000 0.4983 0.3538 1
Se Se9 2 0.0000 0.7374 0.0214 1
Se Se10 2 0.0000 0.9958 0.3437 1
] | 0.011 | 0.027 | 0.0114 | 0.0335 |
MP | SnPb4S5 | data_[Sn2Pb8S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2085]
_cell_length_b [4.2085]
_cell_length_c [30.0875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SnPb4S5]
_chemical_formula_sum '[Sn2 Pb8 S10]'
_cell_volume [532.8887]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.0000 0.0000 1
Pb Pb1 4 0.0000 0.0000 0.1998 1
Pb Pb2 4 0.0000 0.0000 0.4005 1
S S3 4 0.0000 0.0000 0.0987 1
S S4 4 0.0000 0.0000 0.2999 1
S S5 2 0.0000 0.0000 0.5000 1
] | 0.591 | 0.02 | 0.2285 | 0.0264 |
MP | LaSF | data_[La2S2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0526]
_cell_length_b [4.0526]
_cell_length_c [7.0227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaSF]
_chemical_formula_sum '[La2 S2 F2]'
_cell_volume [115.3406]
_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 0.0000 0.5000 0.7682 1
S S1 2 0.0000 0.5000 0.3509 1
F F2 2 0.0000 0.0000 0.0000 1
] | 1.488 | 0.0 | 0.392 | 0.0 |
MP | Li3V2F9 | data_[Li6V4F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.0507]
_cell_length_b [5.2966]
_cell_length_c [7.4399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3V2F9]
_chemical_formula_sum '[Li6 V4 F18]'
_cell_volume [393.7938]
_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 0.1400 0.6757 0.4617 1
Li Li1 2 0.0000 0.9692 0.0000 1
V V2 4 0.1435 0.4788 0.8477 1
F F3 4 0.0365 0.6748 0.6668 1
F F4 4 0.0420 0.1785 0.8105 1
F F5 4 0.2409 0.7857 0.9543 1
F F6 4 0.2445 0.9206 0.3546 1
F F7 2 0.0000 0.6027 0.0000 1
] | 2.322 | 0.088 | 0.4886 | 0.0842 |
MP | K3Sm(BO3)2 | data_[K12Sm4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0900]
_cell_length_b [7.1996]
_cell_length_c [11.2857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3Sm(BO3)2]
_chemical_formula_sum '[K12 Sm4 B8 O24]'
_cell_volume [738.5835]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1991 0.0036 0.0970 1
K K1 4 0.0609 0.2500 0.3696 1
Sm Sm2 4 0.1262 0.2500 0.8311 1
B B3 4 0.0625 0.7500 0.3735 1
B B4 4 0.0887 0.7500 0.8840 1
O O5 8 0.1279 0.5814 0.8308 1
O O6 4 0.0084 0.7500 0.9899 1
O O7 4 0.0885 0.2500 0.6159 1
O O8 4 0.1216 0.7500 0.2576 1
O O9 4 0.1609 0.7500 0.4664 1
] | 3.54 | 0.0 | 0.5879 | 0.0 |
MP | SrNdCuS3 | data_[Sr4Nd4Cu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6761]
_cell_length_b [4.0206]
_cell_length_c [12.9941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrNdCuS3]
_chemical_formula_sum '[Sr4 Nd4 Cu4 S12]'
_cell_volume [557.7690]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2120 0.2500 0.0028 1
Nd Nd1 4 0.0171 0.7500 0.2673 1
Cu Cu2 4 0.2329 0.7500 0.7780 1
S S3 4 0.0518 0.7500 0.8800 1
S S4 4 0.1058 0.2500 0.3990 1
S S5 4 0.2410 0.2500 0.6741 1
] | 1.216 | 0.0 | 0.3516 | 0.0 |
MP | Ca4Si2H2CO11 | data_[Ca32Si16H16C8O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
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 [7.6430]
_cell_length_b [23.6302]
_cell_length_c [11.6557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca4Si2H2CO11]
_chemical_formula_sum '[Ca32 Si16 H16 C8 O88]'
_cell_volume [1991.0990]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0615 0.0442 0.8772 1
Ca Ca1 4 0.0950 0.1924 0.4436 1
Ca Ca2 4 0.1888 0.5454 0.1255 1
Ca Ca3 4 0.2235 0.6915 0.6934 1
Ca Ca4 4 0.2780 0.1901 0.8041 1
Ca Ca5 4 0.3104 0.0456 0.3724 1
Ca Ca6 4 0.4030 0.6936 0.0597 1
Ca Ca7 4 0.4338 0.5433 0.6255 1
Si Si8 4 0.0184 0.7179 0.3721 1
Si Si9 4 0.1019 0.5863 0.3742 1
Si Si10 4 0.3931 0.2177 0.1216 1
Si Si11 4 0.4758 0.0861 0.1237 1
H H12 4 0.1101 0.1465 0.9631 1
H H13 4 0.2257 0.6526 0.2059 1
H H14 4 0.2646 0.1476 0.2865 1
H H15 4 0.4002 0.6523 0.5463 1
C C16 4 0.1871 0.0789 0.6238 1
C C17 4 0.3136 0.5810 0.8767 1
O O18 4 0.0003 0.1480 0.1310 1
O O19 4 0.0012 0.5470 0.2562 1
O O20 4 0.0262 0.7423 0.2439 1
O O21 4 0.0643 0.1433 0.8747 1
O O22 4 0.1198 0.5504 0.4959 1
O O23 4 0.1369 0.0492 0.5228 1
O O24 4 0.1608 0.7404 0.4989 1
O O25 4 0.1818 0.6426 0.1198 1
O O26 4 0.1846 0.1332 0.6216 1
O O27 4 0.1874 0.2418 0.1246 1
O O28 4 0.2392 0.0509 0.7258 1
O O29 4 0.2619 0.5530 0.7744 1
O O30 4 0.3100 0.1441 0.3749 1
O O31 4 0.3118 0.6035 0.3725 1
O O32 4 0.3143 0.6353 0.8791 1
O O33 4 0.3647 0.5509 0.9772 1
O O34 4 0.3750 0.0489 0.0035 1
O O35 4 0.3759 0.1477 0.1241 1
O O36 4 0.3996 0.2404 0.9918 1
O O37 4 0.4437 0.6415 0.6318 1
O O38 4 0.4640 0.7417 0.2533 1
O O39 4 0.4922 0.0479 0.2434 1
] | 4.812 | 0.004 | 0.6635 | 0.0073 |
MP | LiNbNiO4 | data_[Li4Nb4Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.0637]
_cell_length_b [6.0637]
_cell_length_c [8.5977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiNbNiO4]
_chemical_formula_sum '[Li4 Nb4 Ni4 O16]'
_cell_volume [316.1292]
_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 0.2345 0.0000 1
Nb Nb1 4 0.2547 0.2547 0.6250 1
Ni Ni2 4 0.2436 0.5000 0.2500 1
O O3 8 0.0021 0.2571 0.2541 1
O O4 8 0.2575 0.4937 0.0073 1
] | 3.493 | 0.018 | 0.5847 | 0.0243 |
MP | La3TaTi2O11 | data_[La6Ta2Ti4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.9584]
_cell_length_b [20.4134]
_cell_length_c [5.6251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [La3TaTi2O11]
_chemical_formula_sum '[La6 Ta2 Ti4 O22]'
_cell_volume [454.5352]
_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 0.0000 0.2405 0.1919 1
La La1 2 0.0000 0.4340 0.7219 1
La La2 2 0.5000 0.1273 0.6859 1
Ta Ta3 2 0.0000 0.0630 0.2318 1
Ti Ti4 2 0.5000 0.2949 0.7291 1
Ti Ti5 2 0.5000 0.4234 0.2310 1
O O6 2 0.0000 0.0206 0.5705 1
O O7 2 0.0000 0.1212 0.9627 1
O O8 2 0.0000 0.1454 0.4433 1
O O9 2 0.0000 0.3063 0.7627 1
O O10 2 0.0000 0.4382 0.2642 1
O O11 2 0.5000 0.0658 0.2653 1
O O12 2 0.5000 0.2221 0.9457 1
O O13 2 0.5000 0.2422 0.4663 1
O O14 2 0.5000 0.3501 0.0600 1
O O15 2 0.5000 0.3824 0.5569 1
O O16 2 0.5000 0.4833 0.9619 1
] | 2.689 | 0.013 | 0.5225 | 0.0188 |
MP | CuBr | data_[Cu2Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0951]
_cell_length_b [4.0951]
_cell_length_c [5.5327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [CuBr]
_chemical_formula_sum '[Cu2 Br2]'
_cell_volume [92.7812]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.5000 0.7500 1
Br Br1 2 0.0000 0.0000 0.0000 1
] | 0.445 | 0.001 | 0.1898 | 0.0024 |
MP | Ba7Nb4MoO20 | data_[Ba7Nb4Mo1O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.9736]
_cell_length_b [5.9736]
_cell_length_c [16.8312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ba7Nb4MoO20]
_chemical_formula_sum '[Ba7 Nb4 Mo1 O20]'
_cell_volume [520.1359]
_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 0.2882 1
Ba Ba1 1 0.0000 0.0000 0.7211 1
Ba Ba2 1 0.0000 0.0000 0.9922 1
Ba Ba3 1 0.3333 0.6667 0.5739 1
Ba Ba4 1 0.3333 0.6667 0.8233 1
Ba Ba5 1 0.6667 0.3333 0.1776 1
Ba Ba6 1 0.6667 0.3333 0.4265 1
Nb Nb7 1 0.0000 0.0000 0.5014 1
Nb Nb8 1 0.3333 0.6667 0.3498 1
Nb Nb9 1 0.6667 0.3333 0.6508 1
Nb Nb10 1 0.6667 0.3333 0.9054 1
Mo Mo11 1 0.3333 0.6667 0.0960 1
O O12 3 0.0118 0.5059 0.2948 1
O O13 3 0.1626 0.8374 0.4305 1
O O14 3 0.1687 0.3375 0.1305 1
O O15 3 0.3251 0.1626 0.8687 1
O O16 3 0.3257 0.1628 0.5677 1
O O17 3 0.5052 0.0103 0.7036 1
O O18 1 0.3333 0.6667 0.9893 1
O O19 1 0.6667 0.3333 0.0169 1
] | 2.64 | 0.009 | 0.5182 | 0.014 |
MP | ScCoO3 | data_[Sc1Co1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6619]
_cell_length_b [3.6619]
_cell_length_c [3.6619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScCoO3]
_chemical_formula_sum '[Sc1 Co1 O3]'
_cell_volume [49.1030]
_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
[
Sc Sc0 1 0.0000 0.0000 0.0000 1
Co Co1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.786 | 0.559 | 0.273 | 0.3181 |
MP | TiCo3O8 | data_[Ti2Co6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.6321]
_cell_length_b [5.6321]
_cell_length_c [8.9422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [TiCo3O8]
_chemical_formula_sum '[Ti2 Co6 O16]'
_cell_volume [245.6456]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.3333 0.6667 0.4961 1
Co Co1 6 0.1678 0.3357 0.2130 1
O O2 6 0.0388 0.5194 0.3304 1
O O3 6 0.1635 0.3270 0.6029 1
O O4 2 0.0000 0.0000 0.3207 1
O O5 2 0.3333 0.6667 0.1024 1
] | 0.997 | 0.063 | 0.3143 | 0.0651 |
MP | Mn2Si(P2O7)2 | data_[Mn8Si4P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
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 [17.3385]
_cell_length_b [5.1730]
_cell_length_c [12.5624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2Si(P2O7)2]
_chemical_formula_sum '[Mn8 Si4 P16 O56]'
_cell_volume [1097.2722]
_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 8 0.2464 0.1568 0.6312 1
Si Si1 4 0.0000 0.1402 0.2500 1
P P2 8 0.1231 0.3498 0.1345 1
P P3 8 0.1335 0.1622 0.9166 1
O O4 8 0.0450 0.3303 0.1797 1
O O5 8 0.0615 0.0416 0.8322 1
O O6 8 0.0918 0.2110 0.0176 1
O O7 8 0.1410 0.3686 0.6211 1
O O8 8 0.1555 0.4162 0.8731 1
O O9 8 0.1897 0.1877 0.2025 1
O O10 8 0.1979 0.0354 0.4533 1
] | 4.12 | 0.002 | 0.625 | 0.0042 |
MP | SiO2 | data_[Si24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [8.2213]
_cell_length_b [9.2552]
_cell_length_c [17.4062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si24 O48]'
_cell_volume [1324.4352]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0634 0.4118 0.5281 1
Si Si1 8 0.0643 0.0872 0.8297 1
Si Si2 8 0.1348 0.1299 0.0687 1
O O3 8 0.0474 0.0184 0.4599 1
O O4 8 0.0495 0.4903 0.8944 1
O O5 8 0.2459 0.0911 0.1430 1
O O6 4 0.0000 0.2500 0.0924 1
O O7 4 0.0000 0.2500 0.5469 1
O O8 4 0.0000 0.2500 0.8157 1
O O9 4 0.0514 0.0000 0.7500 1
O O10 4 0.2500 0.1955 0.0000 1
O O11 4 0.2500 0.4056 0.5000 1
] | 5.704 | 0.019 | 0.7063 | 0.0254 |
MP | MgCo(SiO3)2 | data_[Mg4Co4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8107]
_cell_length_b [9.1162]
_cell_length_c [5.2989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgCo(SiO3)2]
_chemical_formula_sum '[Mg4 Co4 Si8 O24]'
_cell_volume [449.0104]
_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 0.2447 0.2500 1
Co Co1 4 0.0000 0.1009 0.7500 1
Si Si2 8 0.2017 0.4119 0.7464 1
O O3 8 0.1214 0.0909 0.1505 1
O O4 8 0.1217 0.2596 0.6295 1
O O5 8 0.1484 0.4674 0.9979 1
] | 0.041 | 0.03 | 0.0323 | 0.0364 |
MP | MnVSbO6 | data_[Mn4V4Sb4O24]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.7361]
_cell_length_b [17.4561]
_cell_length_c [5.0338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [MnVSbO6]
_chemical_formula_sum '[Mn4 V4 Sb4 O24]'
_cell_volume [416.1559]
_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 0.4416 0.2500 1
V V1 4 0.0000 0.1026 0.2500 1
Sb Sb2 4 0.0000 0.2190 0.7500 1
O O3 8 0.2037 0.1336 0.9423 1
O O4 8 0.2442 0.2047 0.4244 1
O O5 8 0.2493 0.4568 0.8878 1
] | 0.686 | 0.008 | 0.2511 | 0.0128 |
MP | CsBi4Se7 | data_[Cs4Bi16Se28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.7591]
_cell_length_b [4.4544]
_cell_length_c [19.8123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsBi4Se7]
_chemical_formula_sum '[Cs4 Bi16 Se28]'
_cell_volume [1727.8179]
_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 0.0392 0.5000 0.7937 1
Bi Bi1 4 0.1349 0.5000 0.5712 1
Bi Bi2 4 0.1612 0.0000 0.4004 1
Bi Bi3 4 0.2123 0.5000 0.2461 1
Bi Bi4 4 0.2354 0.0000 0.0795 1
Se Se5 4 0.0392 0.0000 0.5644 1
Se Se6 4 0.0810 0.5000 0.4039 1
Se Se7 4 0.1179 0.0000 0.2452 1
Se Se8 4 0.1530 0.5000 0.0905 1
Se Se9 4 0.1693 0.0000 0.9251 1
Se Se10 4 0.1888 0.5000 0.7342 1
Se Se11 4 0.2278 0.0000 0.5769 1
] | 0.657 | 0.018 | 0.2444 | 0.0243 |
MP | Ba3Bi2TeO9 | data_[Ba6Bi4Te2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [6.2648]
_cell_length_b [6.2648]
_cell_length_c [15.0539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Ba3Bi2TeO9]
_chemical_formula_sum '[Ba6 Bi4 Te2 O18]'
_cell_volume [511.6802]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.0820 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
Bi Bi2 4 0.3333 0.6667 0.8328 1
Te Te3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0824 0.2899 0.4250 1
O O5 6 0.0000 0.4437 0.7500 1
] | 2.119 | 0.0 | 0.468 | 0.0 |
MP | CoH6(CO3)2 | data_[Co4H24C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7623]
_cell_length_b [7.2440]
_cell_length_c [9.3147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH6(CO3)2]
_chemical_formula_sum '[Co4 H24 C8 O24]'
_cell_volume [586.5145]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1
Co Co1 2 0.5000 0.0000 0.5000 1
H H2 4 0.0683 0.7118 0.7733 1
H H3 4 0.2137 0.1133 0.5126 1
H H4 4 0.2347 0.6024 0.0493 1
H H5 4 0.3011 0.0941 0.2641 1
H H6 4 0.3278 0.0212 0.8914 1
H H7 4 0.4671 0.1545 0.2230 1
C C8 4 0.0387 0.2219 0.2768 1
C C9 4 0.3247 0.6198 0.4363 1
O O10 4 0.0936 0.2269 0.9038 1
O O11 4 0.1007 0.1000 0.2054 1
O O12 4 0.2091 0.6643 0.4997 1
O O13 4 0.2797 0.0225 0.5714 1
O O14 4 0.4111 0.1093 0.3027 1
O O15 4 0.4369 0.7256 0.4195 1
] | 2.076 | 0.129 | 0.4634 | 0.1127 |
MP | Cs2CdFe(CN)6 | data_[Cs8Cd4Fe4C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
Fe 1.8300 1.4000 0.8525
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 [10.7905]
_cell_length_b [10.7905]
_cell_length_c [10.7905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2CdFe(CN)6]
_chemical_formula_sum '[Cs8 Cd4 Fe4 C24 N24]'
_cell_volume [1256.3984]
_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
Cd Cd1 4 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
C C3 24 0.0000 0.0000 0.1744 1
N N4 24 0.0000 0.0000 0.2839 1
] | 4.114 | 0.0 | 0.6247 | 0.0 |
MP | V(CoO2)2 | data_[V24Co48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4317]
_cell_length_b [6.0012]
_cell_length_c [29.4332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [V(CoO2)2]
_chemical_formula_sum '[V24 Co48 O96]'
_cell_volume [1842.4631]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0001 0.0000 0.3134 1
V V1 2 0.1574 0.0000 0.7301 1
V V2 2 0.1659 0.0000 0.2303 1
V V3 2 0.1663 0.5000 0.4798 1
V V4 2 0.3250 0.5000 0.8952 1
V V5 2 0.3259 0.0000 0.8336 1
V V6 2 0.3317 0.0000 0.6471 1
V V7 2 0.3324 0.0000 0.1471 1
V V8 2 0.3334 0.5000 0.3966 1
V V9 2 0.4924 0.5000 0.9987 1
V V10 2 0.4952 0.0000 0.0629 1
V V11 2 0.4995 0.0000 0.5636 1
Co Co12 4 0.0839 0.2545 0.8954 1
Co Co13 4 0.0843 0.2506 0.3956 1
Co Co14 4 0.2493 0.2487 0.0627 1
Co Co15 4 0.2500 0.2495 0.5627 1
Co Co16 4 0.4148 0.2532 0.7295 1
Co Co17 4 0.4163 0.2505 0.2298 1
Co Co18 2 0.0047 0.0000 0.1268 1
Co Co19 2 0.0047 0.0000 0.6258 1
Co Co20 2 0.1618 0.5000 0.1655 1
Co Co21 2 0.1622 0.5000 0.6669 1
Co Co22 2 0.1680 0.5000 0.9774 1
Co Co23 2 0.1721 0.5000 0.2929 1
Co Co24 2 0.1742 0.5000 0.7899 1
Co Co25 2 0.3299 0.0000 0.3328 1
Co Co26 2 0.3394 0.0000 0.4596 1
Co Co27 2 0.3432 0.0000 0.9570 1
Co Co28 2 0.4959 0.5000 0.4989 1
Co Co29 2 0.4995 0.5000 0.8105 1
O O30 4 0.0739 0.2555 0.0218 1
O O31 4 0.0812 0.2785 0.5202 1
O O32 4 0.0849 0.2222 0.2714 1
O O33 4 0.0895 0.2307 0.7668 1
O O34 4 0.2467 0.2190 0.6885 1
O O35 4 0.2474 0.2222 0.1873 1
O O36 4 0.2524 0.2779 0.4377 1
O O37 4 0.2584 0.2733 0.9344 1
O O38 4 0.4080 0.2606 0.8555 1
O O39 4 0.4152 0.2783 0.3536 1
O O40 4 0.4178 0.2208 0.6047 1
O O41 4 0.4179 0.2204 0.1051 1
O O42 2 0.0063 0.0000 0.6919 1
O O43 2 0.0111 0.0000 0.1938 1
O O44 2 0.0174 0.5000 0.9350 1
O O45 2 0.0208 0.5000 0.4388 1
O O46 2 0.1481 0.0000 0.3519 1
O O47 2 0.1542 0.5000 0.0971 1
O O48 2 0.1555 0.5000 0.5985 1
O O49 2 0.1608 0.0000 0.8555 1
O O50 2 0.1761 0.5000 0.8576 1
O O51 2 0.1787 0.5000 0.3598 1
O O52 2 0.1864 0.0000 0.1061 1
O O53 2 0.1872 0.0000 0.6062 1
O O54 2 0.3139 0.5000 0.5186 1
O O55 2 0.3217 0.0000 0.2651 1
O O56 2 0.3287 0.5000 0.0222 1
O O57 2 0.3303 0.0000 0.7716 1
O O58 2 0.3446 0.0000 0.5267 1
O O59 2 0.3447 0.0000 0.0262 1
O O60 2 0.3486 0.5000 0.7686 1
O O61 2 0.3532 0.5000 0.2725 1
O O62 2 0.4788 0.0000 0.6860 1
O O63 2 0.4804 0.0000 0.1859 1
O O64 2 0.4901 0.5000 0.4311 1
O O65 2 0.4977 0.5000 0.9359 1
] | 0.027 | 0.058 | 0.0232 | 0.061 |
MP | AgPtO2 | data_[Ag4Pt4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8129]
_cell_length_b [3.1250]
_cell_length_c [6.5296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AgPtO2]
_chemical_formula_sum '[Ag4 Pt4 O8]'
_cell_volume [219.7999]
_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 0.1392 0.5000 0.4484 1
Pt Pt1 4 0.1157 0.0000 0.9434 1
O O2 4 0.0681 0.5000 0.7521 1
O O3 4 0.1831 0.5000 0.1271 1
] | 0.055 | 0.043 | 0.0406 | 0.0483 |
MP | Cs3Bi2I9 | data_[Cs6Bi4I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.6451]
_cell_length_b [8.6451]
_cell_length_c [21.9231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3Bi2I9]
_chemical_formula_sum '[Cs6 Bi4 I18]'
_cell_volume [1418.9602]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3333 0.6667 0.4206 1
Cs Cs1 2 0.0000 0.0000 0.2500 1
Bi Bi2 4 0.3333 0.6667 0.8443 1
I I3 12 0.1657 0.3315 0.5822 1
I I4 6 0.0023 0.5011 0.2500 1
] | 2.351 | 0.001 | 0.4915 | 0.0024 |
MP | LiVF3 | data_[Li2V2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.8579]
_cell_length_b [5.8579]
_cell_length_c [5.8915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LiVF3]
_chemical_formula_sum '[Li2 V2 F6]'
_cell_volume [175.0836]
_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 0.3333 0.6667 0.2500 1
V V1 2 0.0000 0.0000 0.0000 1
F F2 6 0.1522 0.3044 0.2500 1
] | 1.976 | 0.092 | 0.4525 | 0.0871 |
MP | Li10Cr(SiO5)2 | data_[Li20Cr2Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1532]
_cell_length_b [6.0866]
_cell_length_c [15.3010]
_cell_angle_alpha [78.6040]
_cell_angle_beta [80.6048]
_cell_angle_gamma [89.8461]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10Cr(SiO5)2]
_chemical_formula_sum '[Li20 Cr2 Si4 O20]'
_cell_volume [463.9301]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0685 0.3251 0.3512 1
Li Li1 1 0.1013 0.2210 0.1350 1
Li Li2 1 0.1030 0.6422 0.1332 1
Li Li3 1 0.2172 0.8709 0.2637 1
Li Li4 1 0.2342 0.9187 0.7368 1
Li Li5 1 0.2387 0.3512 0.7377 1
Li Li6 1 0.2574 0.5065 0.9828 1
Li Li7 1 0.3243 0.7313 0.5398 1
Li Li8 1 0.3975 0.0472 0.3897 1
Li Li9 1 0.3982 0.5624 0.3891 1
Li Li10 1 0.5998 0.4371 0.6102 1
Li Li11 1 0.6011 0.9532 0.6110 1
Li Li12 1 0.6742 0.2690 0.4602 1
Li Li13 1 0.7397 0.4894 0.0163 1
Li Li14 1 0.7605 0.0855 0.2638 1
Li Li15 1 0.7628 0.6550 0.2631 1
Li Li16 1 0.7826 0.1352 0.7377 1
Li Li17 1 0.9004 0.7784 0.8703 1
Li Li18 1 0.9005 0.3572 0.8680 1
Li Li19 1 0.9305 0.6699 0.6491 1
Cr Cr20 1 0.2196 0.0399 0.9231 1
Cr Cr21 1 0.8097 0.9591 0.0699 1
Si Si22 1 0.1286 0.2195 0.5617 1
Si Si23 1 0.4929 0.4004 0.2000 1
Si Si24 1 0.5082 0.6042 0.8000 1
Si Si25 1 0.8694 0.7807 0.4385 1
O O26 1 0.0016 0.2361 0.9971 1
O O27 1 0.0519 0.0978 0.8162 1
O O28 1 0.1827 0.5986 0.8091 1
O O29 1 0.1917 0.7856 0.4280 1
O O30 1 0.2157 0.4197 0.6132 1
O O31 1 0.2170 0.9678 0.6128 1
O O32 1 0.2806 0.2730 0.4553 1
O O33 1 0.3776 0.1544 0.2588 1
O O34 1 0.3781 0.5925 0.2569 1
O O35 1 0.3982 0.4474 0.0999 1
O O36 1 0.6015 0.5526 0.9001 1
O O37 1 0.6185 0.8544 0.7437 1
O O38 1 0.6250 0.4166 0.7409 1
O O39 1 0.7182 0.7276 0.5450 1
O O40 1 0.7812 0.0327 0.3877 1
O O41 1 0.7819 0.5796 0.3876 1
O O42 1 0.8065 0.2150 0.5717 1
O O43 1 0.8185 0.4055 0.1905 1
O O44 1 0.9473 0.9109 0.1861 1
O O45 1 0.9961 0.7476 0.9985 1
] | 0.696 | 0.094 | 0.2534 | 0.0886 |
MP | Fe7Pb7F34 | data_[Fe14Pb14F68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.5452]
_cell_length_b [11.4009]
_cell_length_c [7.7350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7635]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe7Pb7F34]
_chemical_formula_sum '[Fe14 Pb14 F68]'
_cell_volume [1423.0074]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.1075 0.2448 0.8007 1
Fe Fe1 4 0.1639 0.0000 0.5347 1
Fe Fe2 2 0.0000 0.5000 0.5000 1
Pb Pb3 8 0.1460 0.3098 0.2959 1
Pb Pb4 4 0.2406 0.5000 0.8990 1
Pb Pb5 2 0.0000 0.0000 0.0000 1
F F6 8 0.0070 0.2190 0.1935 1
F F7 8 0.0836 0.3652 0.6151 1
F F8 8 0.0966 0.1216 0.6155 1
F F9 8 0.1245 0.3701 0.9811 1
F F10 8 0.1332 0.1242 0.9914 1
F F11 8 0.2244 0.2608 0.8056 1
F F12 8 0.2324 0.1210 0.4600 1
F F13 4 0.0723 0.5000 0.3120 1
F F14 4 0.0983 0.0000 0.2977 1
F F15 4 0.2476 0.0000 0.7693 1
] | 2.294 | 0.003 | 0.4859 | 0.0058 |
MP | KGaO2 | data_[K16Ga16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.6104]
_cell_length_b [11.2514]
_cell_length_c [15.9582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KGaO2]
_chemical_formula_sum '[K16 Ga16 O32]'
_cell_volume [1007.3527]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2062 0.7337 0.8161 1
K K1 8 0.2429 0.5139 0.4393 1
Ga Ga2 8 0.2222 0.7375 0.5645 1
Ga Ga3 8 0.2333 0.5093 0.1890 1
O O4 8 0.0542 0.0194 0.7862 1
O O5 8 0.0609 0.1945 0.9899 1
O O6 8 0.1452 0.0940 0.6023 1
O O7 8 0.1608 0.6655 0.1568 1
] | 3.05 | 0.0 | 0.5522 | 0.0 |
MP | Hf(TlSe)4 | data_[Hf5Tl20Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5490]
_cell_length_b [9.5493]
_cell_length_c [16.4236]
_cell_angle_alpha [104.2644]
_cell_angle_beta [104.7112]
_cell_angle_gamma [90.1193]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hf(TlSe)4]
_chemical_formula_sum '[Hf5 Tl20 Se20]'
_cell_volume [1400.5107]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2 0.0167 0.6845 0.5997 1
Hf Hf1 2 0.1745 0.3084 0.1990 1
Hf Hf2 1 0.0000 0.5000 0.0000 1
Tl Tl3 2 0.0481 0.0802 0.8005 1
Tl Tl4 2 0.2155 0.7188 0.4004 1
Tl Tl5 2 0.2205 0.0858 0.5940 1
Tl Tl6 2 0.2222 0.4531 0.7957 1
Tl Tl7 2 0.2255 0.8972 0.9919 1
Tl Tl8 2 0.3756 0.0956 0.3874 1
Tl Tl9 2 0.3883 0.7005 0.1906 1
Tl Tl10 2 0.3922 0.2819 0.0030 1
Tl Tl11 2 0.4115 0.4664 0.5983 1
Tl Tl12 2 0.4208 0.9000 0.7991 1
Se Se13 2 0.0615 0.0485 0.4014 1
Se Se14 2 0.0701 0.3970 0.5776 1
Se Se15 2 0.0736 0.2328 0.0205 1
Se Se16 2 0.0890 0.5799 0.1784 1
Se Se17 2 0.0942 0.7395 0.7764 1
Se Se18 2 0.2409 0.0373 0.1922 1
Se Se19 2 0.2506 0.3853 0.3771 1
Se Se20 2 0.2714 0.5713 0.9956 1
Se Se21 2 0.2869 0.7588 0.6032 1
Se Se22 2 0.4435 0.3827 0.1991 1
] | 1.338 | 0.0 | 0.3704 | 0.0 |
MP | Nb2CrRu | data_[Nb4Cr2Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1314]
_cell_length_b [10.5851]
_cell_length_c [15.1737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Nb2CrRu]
_chemical_formula_sum '[Nb4 Cr2 Ru2]'
_cell_volume [1466.6373]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.2440 0.5000 0.5000 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
Ru Ru2 2 0.0000 0.5000 0.5000 1
] | 0.084 | 4.055 | 0.0563 | 0.8959 |
MP | BaY2F8 | data_[Ba1Y2F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.4554]
_cell_length_b [5.4554]
_cell_length_c [6.3695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaY2F8]
_chemical_formula_sum '[Ba1 Y2 F8]'
_cell_volume [189.5679]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1
Y Y1 2 0.0000 0.5000 0.0000 1
F F2 8 0.2536 0.2536 0.2006 1
] | 6.276 | 0.073 | 0.7305 | 0.0729 |
MP | CsMoF7 | data_[Cs8Mo8F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.8170]
_cell_length_b [10.8170]
_cell_length_c [10.8170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CsMoF7]
_chemical_formula_sum '[Cs8 Mo8 F56]'
_cell_volume [1265.6858]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
Mo Mo2 8 0.2238 0.7238 0.7762 1
F F3 24 0.0701 0.6356 0.7431 1
F F4 24 0.1162 0.6437 0.2288 1
F F5 8 0.1741 0.1741 0.1741 1
] | 3.479 | 0.0 | 0.5837 | 0.0 |
MP | LiMnP2HO7 | data_[Li2Mn2P4H2O14]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5861]
_cell_length_b [6.5950]
_cell_length_c [6.6712]
_cell_angle_alpha [89.6495]
_cell_angle_beta [69.4785]
_cell_angle_gamma [83.4172]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnP2HO7]
_chemical_formula_sum '[Li2 Mn2 P4 H2 O14]'
_cell_volume [269.4111]
_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 0.2383 0.8811 0.8450 1
Mn Mn1 2 0.1045 0.6530 0.2775 1
P P2 2 0.2274 0.1584 0.2281 1
P P3 2 0.3599 0.3863 0.8171 1
H H4 2 0.3444 0.1662 0.4961 1
O O5 2 0.0544 0.3259 0.3611 1
O O6 2 0.1310 0.9785 0.1671 1
O O7 2 0.2311 0.2639 0.7153 1
O O8 2 0.2314 0.5886 0.9259 1
O O9 2 0.3847 0.2430 0.0134 1
O O10 2 0.3957 0.0923 0.3448 1
O O11 2 0.4063 0.6055 0.3258 1
] | 4.068 | 0.027 | 0.6219 | 0.0335 |
MP | Rb2Sn(GeO3)3 | data_[Rb12Sn6Ge18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [12.3015]
_cell_length_b [12.3015]
_cell_length_c [10.8629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Rb2Sn(GeO3)3]
_chemical_formula_sum '[Rb12 Sn6 Ge18 O54]'
_cell_volume [1423.6253]
_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
[
Rb Rb0 12 0.0020 0.3519 0.4823 1
Sn Sn1 4 0.3333 0.6667 0.9946 1
Sn Sn2 2 0.0000 0.0000 0.0000 1
Ge Ge3 12 0.1666 0.4510 0.7398 1
Ge Ge4 6 0.0000 0.1783 0.2500 1
O O5 12 0.0646 0.1561 0.3849 1
O O6 12 0.1278 0.3306 0.2007 1
O O7 12 0.1885 0.5479 0.6121 1
O O8 12 0.2296 0.5064 0.8862 1
O O9 6 0.0000 0.3794 0.7500 1
] | 2.375 | 0.05 | 0.4938 | 0.0544 |
MP | H7C(NO)3 | data_[H28C4N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8107]
_cell_length_b [11.5603]
_cell_length_c [11.5920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C(NO)3]
_chemical_formula_sum '[H28 C4 N12 O12]'
_cell_volume [501.3191]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1202 0.7036 0.9353 1
H H1 4 0.2708 0.6598 0.5894 1
H H2 4 0.2852 0.1514 0.9365 1
H H3 4 0.3476 0.6019 0.4522 1
H H4 4 0.4398 0.1191 0.6494 1
H H5 4 0.4858 0.6536 0.0348 1
H H6 4 0.4884 0.2425 0.1854 1
C C7 4 0.4362 0.6653 0.5221 1
N N8 4 0.0556 0.0672 0.2994 1
N N9 4 0.3841 0.2020 0.6180 1
N N10 4 0.3950 0.7171 0.9704 1
O O11 4 0.0540 0.6710 0.2039 1
O O12 4 0.0775 0.0053 0.7772 1
O O13 4 0.3085 0.0363 0.3836 1
] | 3.39 | 0.401 | 0.5775 | 0.2552 |
MP | KRb2ScF6 | data_[K4Rb8Sc4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.1989]
_cell_length_b [9.1989]
_cell_length_c [9.1989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KRb2ScF6]
_chemical_formula_sum '[K4 Rb8 Sc4 F24]'
_cell_volume [778.4042]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2214 1
] | 6.381 | 0.012 | 0.7347 | 0.0176 |
MP | Pd(XeF8)2 | data_[Pd4Xe8F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [9.5612]
_cell_length_b [13.1425]
_cell_length_c [9.6256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Pd(XeF8)2]
_chemical_formula_sum '[Pd4 Xe8 F64]'
_cell_volume [1209.5261]
_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 0.1759 0.2421 0.2487 1
Xe Xe1 4 0.0107 0.6145 0.0255 1
Xe Xe2 4 0.0327 0.8782 0.4675 1
F F3 4 0.0000 0.9141 0.2688 1
F F4 4 0.0145 0.9769 0.0041 1
F F5 4 0.0263 0.2164 0.3802 1
F F6 4 0.0390 0.4229 0.7204 1
F F7 4 0.0405 0.2851 0.1110 1
F F8 4 0.0621 0.5232 0.4780 1
F F9 4 0.1222 0.6117 0.8506 1
F F10 4 0.1300 0.7536 0.3993 1
F F11 4 0.1327 0.7242 0.1007 1
F F12 4 0.1373 0.8746 0.6465 1
F F13 4 0.1549 0.1094 0.1606 1
F F14 4 0.1722 0.2699 0.6153 1
F F15 4 0.1746 0.5309 0.0821 1
F F16 4 0.1794 0.3757 0.3379 1
F F17 4 0.1910 0.1932 0.8905 1
F F18 4 0.2149 0.9399 0.4153 1
] | 1.343 | 0.0 | 0.3712 | 0.0 |
MP | Mn3CrO8 | data_[Mn9Cr3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8364]
_cell_length_b [5.8364]
_cell_length_c [14.3134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn3CrO8]
_chemical_formula_sum '[Mn9 Cr3 O24]'
_cell_volume [422.2438]
_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 9 0.0000 0.5000 0.0000 1
Cr Cr1 3 -0.0000 -0.0000 0.5000 1
O O2 18 0.0414 0.5207 0.2557 1
O O3 6 0.0000 0.0000 0.2658 1
] | 0.777 | 0.087 | 0.2711 | 0.0835 |
MP | Sr7CaTi8O24 | data_[Sr7Ca1Ti8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [7.8751]
_cell_length_b [7.8751]
_cell_length_c [7.8751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Sr7CaTi8O24]
_chemical_formula_sum '[Sr7 Ca1 Ti8 O24]'
_cell_volume [488.3876]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.5000 1
Sr Sr1 3 0.0000 0.5000 0.5000 1
Sr Sr2 1 0.0000 0.0000 0.0000 1
Ca Ca3 1 0.5000 0.5000 0.5000 1
Ti Ti4 8 0.2507 0.2507 0.2507 1
O O5 12 0.0000 0.2503 0.2503 1
O O6 12 0.2518 0.2518 0.5000 1
] | 1.771 | 0.009 | 0.4286 | 0.014 |
MP | Nd3Lu2(GaO4)3 | data_[Nd24Lu16Ga24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Lu 1.2700 1.7500 1.0010
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [13.0021]
_cell_length_b [13.0021]
_cell_length_c [13.0021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Nd3Lu2(GaO4)3]
_chemical_formula_sum '[Nd24 Lu16 Ga24 O96]'
_cell_volume [2198.0426]
_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
[
Nd Nd0 24 0.0000 0.2500 0.1250 1
Lu Lu1 16 0.0000 0.0000 0.0000 1
Ga Ga2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0300 0.0569 0.6564 1
] | 3.148 | 0.0 | 0.5597 | 0.0 |
MP | BiXeF9 | data_[Bi2Xe2F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
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 [5.8919]
_cell_length_b [8.0683]
_cell_length_c [8.9575]
_cell_angle_alpha [78.4804]
_cell_angle_beta [72.5277]
_cell_angle_gamma [87.0780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiXeF9]
_chemical_formula_sum '[Bi2 Xe2 F18]'
_cell_volume [397.9711]
_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 0.2131 0.3413 0.7519 1
Xe Xe1 2 0.2984 0.1712 0.2159 1
F F2 2 0.0167 0.8016 0.6221 1
F F3 2 0.0470 0.1258 0.7538 1
F F4 2 0.1078 0.5496 0.1684 1
F F5 2 0.1504 0.2257 0.0125 1
F F6 2 0.2555 0.4389 0.5195 1
F F7 2 0.3670 0.5338 0.8037 1
F F8 2 0.3786 0.8631 0.9343 1
F F9 2 0.4417 0.1175 0.3936 1
F F10 2 0.4739 0.7850 0.2815 1
] | 1.96 | 0.0 | 0.4507 | 0.0 |
MP | LiTi2V3O12 | data_[Li4Ti8V12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9075]
_cell_length_b [9.1961]
_cell_length_c [12.5357]
_cell_angle_alpha [90.1635]
_cell_angle_beta [90.5392]
_cell_angle_gamma [90.0413]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiTi2V3O12]
_chemical_formula_sum '[Li4 Ti8 V12 O48]'
_cell_volume [1026.8141]
_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 1 0.0612 0.0893 0.7010 1
Li Li1 1 0.0653 0.5110 0.3438 1
Li Li2 1 0.1841 0.7811 0.1846 1
Li Li3 1 0.3268 0.2756 0.3109 1
Ti Ti4 1 0.2462 0.5244 0.6215 1
Ti Ti5 1 0.2482 0.9676 0.3844 1
Ti Ti6 1 0.2520 0.4666 0.1125 1
Ti Ti7 1 0.2627 0.0233 0.8866 1
Ti Ti8 1 0.7399 0.4795 0.3848 1
Ti Ti9 1 0.7400 0.0267 0.6231 1
Ti Ti10 1 0.7488 0.9766 0.1157 1
Ti Ti11 1 0.7513 0.5319 0.8770 1
V V12 1 0.0328 0.2485 0.4889 1
V V13 1 0.1072 0.3782 0.8531 1
V V14 1 0.1127 0.1149 0.1427 1
V V15 1 0.3841 0.6127 0.3590 1
V V16 1 0.3871 0.8806 0.6468 1
V V17 1 0.4679 0.7475 0.0109 1
V V18 1 0.5351 0.2510 0.9902 1
V V19 1 0.6112 0.3884 0.6393 1
V V20 1 0.6128 0.1170 0.3534 1
V V21 1 0.8882 0.6186 0.1472 1
V V22 1 0.8900 0.8873 0.8605 1
V V23 1 0.9664 0.7494 0.5104 1
O O24 1 0.0747 0.6627 0.6070 1
O O25 1 0.0760 0.5783 0.1883 1
O O26 1 0.0766 0.8976 0.8970 1
O O27 1 0.0791 0.8775 0.4436 1
O O28 1 0.1110 0.3646 0.5828 1
O O29 1 0.1264 0.1911 0.8344 1
O O30 1 0.1420 0.4243 0.9870 1
O O31 1 0.1451 0.9857 0.2421 1
O O32 1 0.1744 0.2871 0.1872 1
O O33 1 0.1853 0.1651 0.4225 1
O O34 1 0.2238 0.0647 0.0357 1
O O35 1 0.2272 0.4736 0.7672 1
O O36 1 0.2567 0.5562 0.4536 1
O O37 1 0.2590 0.9750 0.7284 1
O O38 1 0.3135 0.6651 0.0774 1
O O39 1 0.3233 0.7843 0.3160 1
O O40 1 0.3573 0.9293 0.5150 1
O O41 1 0.3581 0.4865 0.2574 1
O O42 1 0.3691 0.6935 0.6546 1
O O43 1 0.3928 0.8680 0.9152 1
O O44 1 0.4225 0.3775 0.0597 1
O O45 1 0.4233 0.4022 0.5994 1
O O46 1 0.4236 0.1638 0.8925 1
O O47 1 0.4252 0.0787 0.3239 1
O O48 1 0.5711 0.9293 0.6803 1
O O49 1 0.5721 0.6078 0.4007 1
O O50 1 0.5755 0.6238 0.9447 1
O O51 1 0.5756 0.8369 0.1051 1
O O52 1 0.6062 0.1298 0.0829 1
O O53 1 0.6271 0.3079 0.3467 1
O O54 1 0.6406 0.5007 0.7492 1
O O55 1 0.6526 0.0642 0.4821 1
O O56 1 0.6636 0.2108 0.6715 1
O O57 1 0.6803 0.3414 0.9330 1
O O58 1 0.7284 0.4420 0.5373 1
O O59 1 0.7298 0.0261 0.2653 1
O O60 1 0.7685 0.5297 0.2360 1
O O61 1 0.7753 0.9450 0.9622 1
O O62 1 0.8179 0.8395 0.5667 1
O O63 1 0.8354 0.7108 0.8282 1
O O64 1 0.8554 0.5638 0.0194 1
O O65 1 0.8683 0.0016 0.7476 1
O O66 1 0.8752 0.8078 0.1529 1
O O67 1 0.9030 0.6254 0.4139 1
O O68 1 0.9255 0.1079 0.1072 1
O O69 1 0.9266 0.4261 0.8226 1
O O70 1 0.9330 0.3434 0.3919 1
O O71 1 0.9331 0.1234 0.5636 1
] | 2.34 | 0.018 | 0.4904 | 0.0243 |
MP | Lu2(TeO3)3 | data_[Lu12Te18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9855]
_cell_length_b [13.3591]
_cell_length_c [14.7022]
_cell_angle_alpha [110.2163]
_cell_angle_beta [90.6331]
_cell_angle_gamma [100.1194]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Lu2(TeO3)3]
_chemical_formula_sum '[Lu12 Te18 O54]'
_cell_volume [1263.6316]
_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
[
Lu Lu0 2 0.0766 0.3361 0.9255 1
Lu Lu1 2 0.1661 0.7295 0.6621 1
Lu Lu2 2 0.1796 0.2238 0.6683 1
Lu Lu3 2 0.2448 0.4593 0.5348 1
Lu Lu4 2 0.2512 0.9420 0.5278 1
Lu Lu5 2 0.4880 0.2391 0.0302 1
Te Te6 2 0.0420 0.8107 0.9317 1
Te Te7 2 0.0667 0.0317 0.7720 1
Te Te8 2 0.1360 0.5252 0.8074 1
Te Te9 2 0.2261 0.1734 0.4297 1
Te Te10 2 0.2698 0.6462 0.4210 1
Te Te11 2 0.3538 0.8481 0.2943 1
Te Te12 2 0.3622 0.3559 0.2751 1
Te Te13 2 0.3759 0.5794 0.1164 1
Te Te14 2 0.4885 0.0357 0.1418 1
O O15 2 0.0458 0.8484 0.6141 1
O O16 2 0.0633 0.1840 0.8137 1
O O17 2 0.0651 0.7193 0.8028 1
O O18 2 0.1009 0.5980 0.5102 1
O O19 2 0.1014 0.5044 0.6738 1
O O20 2 0.1407 0.8149 0.3686 1
O O21 2 0.1495 0.0872 0.5103 1
O O22 2 0.1836 0.7449 0.0016 1
O O23 2 0.1848 0.3316 0.3720 1
O O24 2 0.1855 0.2791 0.0401 1
O O25 2 0.1875 0.0044 0.2952 1
O O26 2 0.1894 0.6679 0.1669 1
O O27 2 0.1969 0.3845 0.7906 1
O O28 2 0.2046 0.2966 0.5508 1
O O29 2 0.2102 0.5059 0.9998 1
O O30 2 0.2216 0.0613 0.6757 1
O O31 2 0.3436 0.2137 0.1790 1
O O32 2 0.3468 0.8882 0.7442 1
O O33 2 0.3601 0.7803 0.5231 1
O O34 2 0.3767 0.8906 0.9382 1
O O35 2 0.3861 0.0886 0.8981 1
O O36 2 0.3934 0.6085 0.8423 1
O O37 2 0.4127 0.6404 0.6489 1
O O38 2 0.4384 0.5525 0.4391 1
O O39 2 0.4468 0.3284 0.9300 1
O O40 2 0.4556 0.9632 0.4140 1
O O41 2 0.4999 0.2546 0.6842 1
] | 3.071 | 0.0 | 0.5538 | 0.0 |
MP | BPb2O3F | data_[B6Pb12O18F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.4120]
_cell_length_b [7.4120]
_cell_length_c [14.8504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [BPb2O3F]
_chemical_formula_sum '[B6 Pb12 O18 F6]'
_cell_volume [706.5473]
_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
[
B B0 6 0.0067 0.3657 0.7500 1
Pb Pb1 12 0.0108 0.6861 0.6067 1
O O2 12 0.0071 0.2770 0.6676 1
O O3 6 0.0004 0.5495 0.7500 1
F F4 4 0.3333 0.6667 0.5593 1
F F5 2 0.0000 0.0000 0.0000 1
] | 3.198 | 0.0 | 0.5635 | 0.0 |
MP | CsHfMg30O31 | data_[Cs1Hf1Mg30O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [8.6721]
_cell_length_b [8.7345]
_cell_length_c [8.7611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CsHfMg30O31]
_chemical_formula_sum '[Cs1 Hf1 Mg30 O31]'
_cell_volume [663.6250]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.9888 1
Hf Hf1 1 0.5000 0.0000 0.9701 1
Mg Mg2 4 0.2486 0.2628 0.0031 1
Mg Mg3 4 0.2496 0.2531 0.4985 1
Mg Mg4 2 0.0000 0.2551 0.2556 1
Mg Mg5 2 0.0000 0.2590 0.7424 1
Mg Mg6 2 0.2412 0.0000 0.7289 1
Mg Mg7 2 0.2476 0.5000 0.7484 1
Mg Mg8 2 0.2500 0.5000 0.2533 1
Mg Mg9 2 0.2532 0.0000 0.2598 1
Mg Mg10 2 0.5000 0.2492 0.2520 1
Mg Mg11 2 0.5000 0.2601 0.7445 1
Mg Mg12 1 0.0000 0.0000 0.4934 1
Mg Mg13 1 0.0000 0.5000 0.0022 1
Mg Mg14 1 0.0000 0.5000 0.4987 1
Mg Mg15 1 0.5000 0.0000 0.4971 1
Mg Mg16 1 0.5000 0.5000 0.0041 1
Mg Mg17 1 0.5000 0.5000 0.4969 1
O O18 4 0.2447 0.2513 0.7511 1
O O19 4 0.2499 0.2520 0.2515 1
O O20 2 0.0000 0.2572 0.4990 1
O O21 2 0.0000 0.2853 0.0038 1
O O22 2 0.2528 0.5000 0.5011 1
O O23 2 0.2580 0.0000 0.4983 1
O O24 2 0.2583 0.5000 0.0006 1
O O25 2 0.2827 0.0000 0.0252 1
O O26 2 0.5000 0.2530 0.5001 1
O O27 2 0.5000 0.2558 0.0039 1
O O28 1 0.0000 0.0000 0.2791 1
O O29 1 0.0000 0.0000 0.7071 1
O O30 1 0.0000 0.5000 0.2583 1
O O31 1 0.0000 0.5000 0.7428 1
O O32 1 0.5000 0.0000 0.2596 1
O O33 1 0.5000 0.5000 0.2521 1
O O34 1 0.5000 0.5000 0.7488 1
] | 0.45 | 0.173 | 0.1912 | 0.1403 |
MP | U(SbO3)2 | data_[U2Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7338]
_cell_length_b [4.0127]
_cell_length_c [5.3724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [U(SbO3)2]
_chemical_formula_sum '[U2 Sb4 O12]'
_cell_volume [286.1247]
_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
[
U U0 2 0.0000 0.5000 0.5000 1
Sb Sb1 4 0.1901 0.0000 0.2474 1
O O2 4 0.0672 0.0000 0.3791 1
O O3 4 0.0861 0.5000 0.8259 1
O O4 4 0.1961 0.5000 0.4063 1
] | 1.289 | 0.002 | 0.363 | 0.0042 |
MP | Rb2Cr2O7 | data_[Rb8Cr8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8021]
_cell_length_b [7.8447]
_cell_length_c [7.8733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2Cr2O7]
_chemical_formula_sum '[Rb8 Cr8 O28]'
_cell_volume [852.4646]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1470 0.1469 0.3523 1
Cr Cr1 8 0.1001 0.3234 0.8572 1
O O2 8 0.0609 0.2010 0.0115 1
O O3 8 0.1595 0.2043 0.7213 1
O O4 8 0.1711 0.4727 0.9297 1
O O5 4 0.0000 0.4208 0.7500 1
] | 2.765 | 0.0 | 0.529 | 0.0 |
MP | CeZrO4 | data_[Ce3Zr3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7768]
_cell_length_b [3.7768]
_cell_length_c [18.2025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CeZrO4]
_chemical_formula_sum '[Ce3 Zr3 O12]'
_cell_volume [224.8595]
_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 0.5000 1
Zr Zr1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1207 1
O O3 6 0.0000 0.0000 0.3703 1
] | 1.911 | 0.062 | 0.4451 | 0.0643 |
MP | Li3Cr(PO4)2 | data_[Li6Cr2P4O16]
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 [C2/m]
_cell_length_a [8.2166]
_cell_length_b [5.4098]
_cell_length_c [6.2514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Cr(PO4)2]
_chemical_formula_sum '[Li6 Cr2 P4 O16]'
_cell_volume [277.8651]
_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 0.1733 0.0000 0.7262 1
Li Li1 2 0.0000 0.5000 0.5000 1
Cr Cr2 2 0.0000 0.5000 0.0000 1
P P3 4 0.1498 0.0000 0.2336 1
O O4 8 0.0319 0.2314 0.2285 1
O O5 4 0.2425 0.5000 0.9691 1
O O6 4 0.2474 0.5000 0.5646 1
] | 2.642 | 0.023 | 0.5184 | 0.0295 |
MP | Sc4FeCl5 | data_[Sc32Fe8Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/nnm]
_cell_length_a [10.7312]
_cell_length_b [10.7312]
_cell_length_c [15.5149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [134]
_chemical_formula_structural [Sc4FeCl5]
_chemical_formula_sum '[Sc32 Fe8 Cl40]'
_cell_volume [1786.6563]
_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
[
Sc Sc0 16 0.1163 0.3265 0.4231 1
Sc Sc1 8 0.1131 0.1131 0.2727 1
Sc Sc2 8 0.1336 0.1336 0.5951 1
Fe Fe3 8 0.1003 0.1003 0.4313 1
Cl Cl4 16 0.1048 0.3803 0.9144 1
Cl Cl5 8 0.1221 0.1221 0.7683 1
Cl Cl6 8 0.1348 0.3652 0.2500 1
Cl Cl7 8 0.1451 0.1451 0.0889 1
] | 0.508 | 0.0 | 0.2072 | 0.0 |
MP | CdI2 | data_[Cd14I28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3413]
_cell_length_b [4.3413]
_cell_length_c [103.0515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd14 I28]'
_cell_volume [1682.0317]
_cell_formula_units_Z [14]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.3333 0.6667 0.0893 1
Cd Cd1 1 0.3333 0.6667 0.2322 1
Cd Cd2 1 0.3333 0.6667 0.3036 1
Cd Cd3 1 0.3333 0.6667 0.3750 1
Cd Cd4 1 0.3333 0.6667 0.4464 1
Cd Cd5 1 0.3333 0.6667 0.5179 1
Cd Cd6 1 0.3333 0.6667 0.6607 1
Cd Cd7 1 0.3333 0.6667 0.7322 1
Cd Cd8 1 0.3333 0.6667 0.8036 1
Cd Cd9 1 0.3333 0.6667 0.8750 1
Cd Cd10 1 0.3333 0.6667 0.9464 1
Cd Cd11 1 0.6667 0.3333 0.0179 1
Cd Cd12 1 0.6667 0.3333 0.1607 1
Cd Cd13 1 0.6667 0.3333 0.5893 1
I I14 1 0.0000 0.0000 0.0011 1
I I15 1 0.0000 0.0000 0.0725 1
I I16 1 0.0000 0.0000 0.1440 1
I I17 1 0.0000 0.0000 0.2154 1
I I18 1 0.0000 0.0000 0.2868 1
I I19 1 0.0000 0.0000 0.3582 1
I I20 1 0.0000 0.0000 0.4297 1
I I21 1 0.0000 0.0000 0.5011 1
I I22 1 0.0000 0.0000 0.5725 1
I I23 1 0.0000 0.0000 0.6440 1
I I24 1 0.0000 0.0000 0.7154 1
I I25 1 0.0000 0.0000 0.7868 1
I I26 1 0.0000 0.0000 0.8582 1
I I27 1 0.0000 0.0000 0.9297 1
I I28 1 0.3333 0.6667 0.0346 1
I I29 1 0.3333 0.6667 0.1775 1
I I30 1 0.3333 0.6667 0.6061 1
I I31 1 0.6667 0.3333 0.1061 1
I I32 1 0.6667 0.3333 0.2489 1
I I33 1 0.6667 0.3333 0.3203 1
I I34 1 0.6667 0.3333 0.3917 1
I I35 1 0.6667 0.3333 0.4632 1
I I36 1 0.6667 0.3333 0.5346 1
I I37 1 0.6667 0.3333 0.6775 1
I I38 1 0.6667 0.3333 0.7489 1
I I39 1 0.6667 0.3333 0.8203 1
I I40 1 0.6667 0.3333 0.8917 1
I I41 1 0.6667 0.3333 0.9632 1
] | 2.347 | 0.002 | 0.4911 | 0.0042 |
MP | TaFeO4 | data_[Ta6Fe6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [6.6716]
_cell_length_b [6.7349]
_cell_length_c [9.2330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [TaFeO4]
_chemical_formula_sum '[Ta6 Fe6 O24]'
_cell_volume [414.8623]
_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
[
Ta Ta0 2 0.0000 0.0000 0.3215 1
Ta Ta1 2 0.0000 0.0000 0.6626 1
Ta Ta2 2 0.0000 0.5000 0.8425 1
Fe Fe3 2 0.0000 0.0000 0.9997 1
Fe Fe4 2 0.0000 0.5000 0.1727 1
Fe Fe5 2 0.0000 0.5000 0.4963 1
O O6 4 0.0000 0.1925 0.5026 1
O O7 4 0.0000 0.1967 0.1698 1
O O8 4 0.0000 0.1986 0.8287 1
O O9 4 0.1974 0.5000 0.9950 1
O O10 4 0.1981 0.5000 0.6708 1
O O11 4 0.2007 0.5000 0.3354 1
] | 1.801 | 0.03 | 0.4323 | 0.0364 |
MP | V3Pb2O9 | data_[V12Pb8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4841]
_cell_length_b [9.1317]
_cell_length_c [12.6685]
_cell_angle_alpha [69.9785]
_cell_angle_beta [86.6823]
_cell_angle_gamma [77.9118]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V3Pb2O9]
_chemical_formula_sum '[V12 Pb8 O36]'
_cell_volume [795.3369]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0861 0.9887 0.1719 1
V V1 2 0.1936 0.1325 0.5468 1
V V2 2 0.2210 0.2557 0.2527 1
V V3 2 0.2746 0.7541 0.7526 1
V V4 2 0.3063 0.3642 0.9547 1
V V5 2 0.4133 0.5131 0.3281 1
Pb Pb6 2 0.0994 0.4376 0.6580 1
Pb Pb7 2 0.1721 0.7073 0.0531 1
Pb Pb8 2 0.3270 0.7926 0.4482 1
Pb Pb9 2 0.4058 0.0576 0.8414 1
O O10 2 0.0110 0.6985 0.7313 1
O O11 2 0.0186 0.7427 0.4730 1
O O12 2 0.0564 0.7981 0.2296 1
O O13 2 0.1376 0.8840 0.8435 1
O O14 2 0.1793 0.0043 0.0435 1
O O15 2 0.1883 0.9287 0.6054 1
O O16 2 0.1896 0.3168 0.8589 1
O O17 2 0.1981 0.3319 0.0843 1
O O18 2 0.2389 0.0300 0.2576 1
O O19 2 0.2625 0.4718 0.2421 1
O O20 2 0.3006 0.1643 0.4165 1
O O21 2 0.3094 0.5686 0.8976 1
O O22 2 0.3111 0.1815 0.6418 1
O O23 2 0.3205 0.4960 0.4571 1
O O24 2 0.3621 0.6126 0.6589 1
O O25 2 0.4410 0.7044 0.2701 1
O O26 2 0.4809 0.7606 0.0253 1
O O27 2 0.4811 0.8013 0.7641 1
] | 1.726 | 0.025 | 0.4231 | 0.0315 |
MP | Mg(AlS2)2 | data_[Mg8Al16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.2395]
_cell_length_b [10.2395]
_cell_length_c [10.2395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mg(AlS2)2]
_chemical_formula_sum '[Mg8 Al16 S32]'
_cell_volume [1073.5706]
_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
[
Mg Mg0 8 0.0000 0.0000 0.5000 1
Al Al1 16 0.1250 0.1250 0.1250 1
S S2 32 0.1128 0.1128 0.8872 1
] | 2.502 | 0.022 | 0.5057 | 0.0285 |
MP | K2PtF6 | data_[K2Pt1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9076]
_cell_length_b [5.9076]
_cell_length_c [4.7535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2PtF6]
_chemical_formula_sum '[K2 Pt1 F6]'
_cell_volume [143.6679]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.7147 1
Pt Pt1 1 0.0000 0.0000 0.0000 1
F F2 6 0.1630 0.3259 0.2236 1
] | 2.572 | 0.0 | 0.5121 | 0.0 |
MP | KMg14WO16 | data_[K1Mg14W1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6924]
_cell_length_b [8.6924]
_cell_length_c [4.4018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KMg14WO16]
_chemical_formula_sum '[K1 Mg14 W1 O16]'
_cell_volume [332.5888]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.2493 0.5000 1
Mg Mg2 4 0.2401 0.5000 0.5000 1
Mg Mg3 4 0.2448 0.2448 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
W W5 1 0.5000 0.5000 0.0000 1
O O6 4 0.0000 0.2754 0.0000 1
O O7 4 0.2509 0.5000 0.0000 1
O O8 4 0.2525 0.2525 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 1.587 | 0.18 | 0.4054 | 0.1444 |
MP | Mg2Ta2CrO8 | data_[Mg4Ta4Cr2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2085]
_cell_length_b [6.0797]
_cell_length_c [10.0789]
_cell_angle_alpha [105.0995]
_cell_angle_beta [91.0104]
_cell_angle_gamma [90.9563]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg2Ta2CrO8]
_chemical_formula_sum '[Mg4 Ta4 Cr2 O16]'
_cell_volume [308.0171]
_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 0.2477 0.5833 0.4544 1
Mg Mg1 2 0.2563 0.1301 0.5438 1
Ta Ta2 2 0.2354 0.9647 0.2375 1
Ta Ta3 2 0.2605 0.7088 0.7628 1
Cr Cr4 2 0.2524 0.3478 0.0024 1
O O5 2 0.0489 0.9121 0.6253 1
O O6 2 0.0716 0.2036 0.1485 1
O O7 2 0.0753 0.7127 0.1230 1
O O8 2 0.1210 0.4496 0.6149 1
O O9 2 0.3762 0.8436 0.3829 1
O O10 2 0.4108 0.5571 0.8824 1
O O11 2 0.4355 0.0128 0.8481 1
O O12 2 0.4529 0.2980 0.3765 1
] | 1.793 | 0.03 | 0.4313 | 0.0364 |
MP | P2H19C6I7N | data_[P8H76C24I28N4]
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
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7811]
_cell_length_b [17.2375]
_cell_length_c [18.2844]
_cell_angle_alpha [87.5445]
_cell_angle_beta [79.7304]
_cell_angle_gamma [78.3464]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H19C6I7N]
_chemical_formula_sum '[P8 H76 C24 I28 N4]'
_cell_volume [2667.0761]
_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 2 0.0713 0.1785 0.6594 1
P P1 2 0.1995 0.6789 0.3422 1
P P2 2 0.2756 0.6681 0.8507 1
P P3 2 0.4254 0.8108 0.8663 1
H H4 2 0.0005 0.2797 0.1197 1
H H5 2 0.0071 0.3868 0.5996 1
H H6 2 0.0143 0.9165 0.2521 1
H H7 2 0.0219 0.1803 0.5333 1
H H8 2 0.0421 0.6776 0.4644 1
H H9 2 0.0524 0.6638 0.7959 1
H H10 2 0.0812 0.8859 0.4066 1
H H11 2 0.0846 0.7632 0.7955 1
H H12 2 0.1009 0.7510 0.2447 1
H H13 2 0.1273 0.0877 0.5610 1
H H14 2 0.1302 0.1312 0.7772 1
H H15 2 0.1703 0.5853 0.4390 1
H H16 2 0.1725 0.6071 0.9620 1
H H17 2 0.1909 0.0564 0.7063 1
H H18 2 0.1909 0.5864 0.2504 1
H H19 2 0.1976 0.8941 0.8285 1
H H20 2 0.2225 0.5413 0.8840 1
H H21 2 0.2451 0.2545 0.5848 1
H H22 2 0.2696 0.2473 0.6811 1
H H23 2 0.2925 0.8825 0.9754 1
H H24 2 0.3045 0.7552 0.4213 1
H H25 2 0.3077 0.2527 0.1349 1
H H26 2 0.3127 0.7291 0.9541 1
H H27 2 0.3206 0.8375 0.7514 1
H H28 2 0.3263 0.1664 0.1942 1
H H29 2 0.3466 0.1640 0.6199 1
H H30 2 0.3568 0.6364 0.2261 1
H H31 2 0.3593 0.2580 0.2250 1
H H32 2 0.3607 0.5591 0.2953 1
H H33 2 0.3740 0.5866 0.7464 1
H H34 2 0.3765 0.5631 0.9286 1
H H35 2 0.3818 0.9197 0.7849 1
H H36 2 0.4043 0.6844 0.7241 1
H H37 2 0.4138 0.7467 0.3273 1
H H38 2 0.4355 0.6644 0.3913 1
H H39 2 0.4651 0.9191 0.9303 1
H H40 2 0.4684 0.3802 0.2213 1
H H41 2 0.4879 0.8294 0.9843 1
C C42 2 0.0283 0.1372 0.5792 1
C C43 2 0.0849 0.7085 0.8283 1
C C44 2 0.0888 0.6354 0.4187 1
C C45 2 0.0963 0.1051 0.7301 1
C C46 2 0.2498 0.2155 0.6337 1
C C47 2 0.2612 0.5866 0.9125 1
C C48 2 0.2849 0.6082 0.2709 1
C C49 2 0.3197 0.8705 0.8017 1
C C50 2 0.3527 0.7156 0.3737 1
C C51 2 0.3727 0.2202 0.1765 1
C C52 2 0.4110 0.6378 0.7670 1
C C53 2 0.4161 0.8660 0.9472 1
I I54 2 0.0303 0.4257 0.3425 1
I I55 2 0.0597 0.1329 0.0019 1
I I56 2 0.0879 0.0809 0.3478 1
I I57 2 0.1163 0.7437 0.0933 1
I I58 2 0.1827 0.4501 0.7227 1
I I59 2 0.2020 0.0256 0.1070 1
I I60 2 0.2096 0.7996 0.5992 1
I I61 2 0.2324 0.4486 0.0962 1
I I62 2 0.2690 0.3041 0.4068 1
I I63 2 0.3262 0.3434 0.9657 1
I I64 2 0.3582 0.9578 0.2917 1
I I65 2 0.4167 0.9404 0.5310 1
I I66 2 0.4238 0.2362 0.8361 1
I I67 2 0.4340 0.4414 0.4708 1
N N68 2 0.0804 0.7510 0.3027 1
N N69 2 0.3424 0.7331 0.8965 1
] | 1.558 | 0.0 | 0.4015 | 0.0 |
MP | AlBiO3 | data_[Al6Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.4151]
_cell_length_b [5.4151]
_cell_length_c [13.4288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [AlBiO3]
_chemical_formula_sum '[Al6 Bi6 O18]'
_cell_volume [341.0256]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 6 0.0000 0.0000 0.2786 1
Bi Bi1 6 0.0000 0.0000 0.0056 1
O O2 18 0.0101 0.4554 0.0398 1
] | 2.978 | 0.053 | 0.5465 | 0.0569 |
MP | Np2SO10 | data_[Np8S4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [13.8985]
_cell_length_b [5.5498]
_cell_length_c [13.7619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Np2SO10]
_chemical_formula_sum '[Np8 S4 O40]'
_cell_volume [1060.9921]
_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
[
Np Np0 4 0.1450 0.3317 0.1579 1
Np Np1 4 0.3589 0.1793 0.6656 1
S S2 4 0.2437 0.3976 0.8851 1
O O3 4 0.0691 0.4094 0.6654 1
O O4 4 0.1082 0.3508 0.0043 1
O O5 4 0.1636 0.2156 0.9343 1
O O6 4 0.1887 0.4223 0.3259 1
O O7 4 0.2182 0.0493 0.1466 1
O O8 4 0.2794 0.4583 0.6550 1
O O9 4 0.2918 0.2120 0.8270 1
O O10 4 0.3017 0.4953 0.4615 1
O O11 4 0.4159 0.1090 0.1805 1
O O12 4 0.4719 0.3430 0.6458 1
] | 0.124 | 0.638 | 0.0758 | 0.3461 |
MP | RbBSe3 | data_[Rb4B4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5040]
_cell_length_b [12.7012]
_cell_length_c [6.2838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6574]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbBSe3]
_chemical_formula_sum '[Rb4 B4 Se12]'
_cell_volume [579.4158]
_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 0.2581 0.5778 0.2099 1
B B1 4 0.2940 0.2319 0.3095 1
Se Se2 4 0.0603 0.1793 0.8169 1
Se Se3 4 0.1960 0.0924 0.1589 1
Se Se4 4 0.4522 0.1966 0.6201 1
] | 1.657 | 0.0 | 0.4144 | 0.0 |
MP | Sr(P3Pt2)2 | data_[Sr4P24Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3490]
_cell_length_b [8.0647]
_cell_length_c [11.5551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr(P3Pt2)2]
_chemical_formula_sum '[Sr4 P24 Pt16]'
_cell_volume [777.9787]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.3971 0.7500 1
P P1 8 0.1096 0.0217 0.1948 1
P P2 8 0.1375 0.2539 0.4490 1
P P3 8 0.2498 0.1345 0.9474 1
Pt Pt4 8 0.2131 0.2940 0.2501 1
Pt Pt5 4 0.0000 0.0000 0.0000 1
Pt Pt6 4 0.0000 0.5000 0.0000 1
] | 0.371 | 0.0 | 0.1678 | 0.0 |
MP | Ni(SN)4 | data_[Ni8S32N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9801]
_cell_length_b [14.7369]
_cell_length_c [8.5315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8487]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ni(SN)4]
_chemical_formula_sum '[Ni8 S32 N32]'
_cell_volume [1631.7734]
_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
[
Ni Ni0 4 0.1377 0.6239 0.3025 1
Ni Ni1 4 0.3638 0.1269 0.6281 1
S S2 4 0.0215 0.1301 0.2547 1
S S3 4 0.0814 0.6276 0.9724 1
S S4 4 0.0938 0.6084 0.5380 1
S S5 4 0.1992 0.1351 0.8555 1
S S6 4 0.3004 0.6291 0.5395 1
S S7 4 0.4056 0.1153 0.8683 1
S S8 4 0.4205 0.1225 0.2996 1
S S9 4 0.4776 0.6366 0.9230 1
N N10 4 0.0301 0.1334 0.4442 1
N N11 4 0.1706 0.6239 0.0935 1
N N12 4 0.1991 0.6121 0.6445 1
N N13 4 0.2278 0.1379 0.6813 1
N N14 4 0.2739 0.6338 0.3633 1
N N15 4 0.2995 0.1198 0.9684 1
N N16 4 0.3314 0.1194 0.4172 1
N N17 4 0.4684 0.6341 0.1124 1
] | 0.75 | 0.542 | 0.2653 | 0.3118 |
MP | Mn2InSbO6 | data_[Mn4In2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3599]
_cell_length_b [6.3823]
_cell_length_c [6.3878]
_cell_angle_alpha [90.9466]
_cell_angle_beta [90.9647]
_cell_angle_gamma [90.7511]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn2InSbO6]
_chemical_formula_sum '[Mn4 In2 Sb2 O12]'
_cell_volume [259.1893]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.2529 0.4315 0.9457 1
Mn Mn1 1 0.4378 0.9508 0.2510 1
Mn Mn2 1 0.5611 0.0550 0.7476 1
Mn Mn3 1 0.9427 0.2480 0.4374 1
In In4 1 0.0604 0.7505 0.5646 1
In In5 1 0.7464 0.5655 0.0562 1
Sb Sb6 1 0.0012 0.0033 0.0005 1
Sb Sb7 1 0.4982 0.4977 0.4998 1
O O8 1 0.0417 0.6968 0.9107 1
O O9 1 0.0900 0.9570 0.3005 1
O O10 1 0.1970 0.4321 0.5754 1
O O11 1 0.2993 0.0892 0.9570 1
O O12 1 0.4177 0.7969 0.5716 1
O O13 1 0.4325 0.5751 0.1996 1
O O14 1 0.5733 0.4230 0.7987 1
O O15 1 0.5774 0.2032 0.4306 1
O O16 1 0.7018 0.9080 0.0441 1
O O17 1 0.8005 0.5755 0.4188 1
O O18 1 0.9131 0.0377 0.6980 1
O O19 1 0.9551 0.3031 0.0921 1
] | 0.486 | 0.0 | 0.2012 | 0.0 |
MP | U3O8 | data_[U12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.0837]
_cell_length_b [11.5517]
_cell_length_c [8.3426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [U3O8]
_chemical_formula_sum '[U12 O32]'
_cell_volume [682.6715]
_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 0.0111 0.7500 1
U U1 4 0.0000 0.3328 0.7500 1
U U2 4 0.0000 0.3495 0.2500 1
O O3 8 0.0000 0.3468 0.0135 1
O O4 8 0.1813 0.1875 0.7500 1
O O5 8 0.1841 0.4771 0.7500 1
O O6 4 0.0000 0.0000 0.0000 1
O O7 4 0.0000 0.1669 0.2500 1
] | 0.045 | 0.0 | 0.0347 | 0.0 |
MP | Cs2InSbBr6 | data_[Cs8In4Sb4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.8350]
_cell_length_b [11.8350]
_cell_length_c [11.8350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2InSbBr6]
_chemical_formula_sum '[Cs8 In4 Sb4 Br24]'
_cell_volume [1657.6763]
_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
In In1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2395 1
] | 0.746 | 0.021 | 0.2645 | 0.0275 |
MP | La2SbO6 | data_[La4Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8084]
_cell_length_b [6.2561]
_cell_length_c [9.4637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8844]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2SbO6]
_chemical_formula_sum '[La4 Sb2 O12]'
_cell_volume [291.9995]
_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 4 0.2074 0.5816 0.7437 1
Sb Sb1 2 0.5000 0.0000 0.0000 1
O O2 4 0.1592 0.6548 0.4422 1
O O3 4 0.2807 0.2263 0.4224 1
O O4 4 0.4231 0.5646 0.2734 1
] | 0.08 | 0.112 | 0.0543 | 0.1012 |
MP | Be3Cd4Si3TeO12 | data_[Be6Cd8Si6Te2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.6842]
_cell_length_b [8.6842]
_cell_length_c [8.6842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Be3Cd4Si3TeO12]
_chemical_formula_sum '[Be6 Cd8 Si6 Te2 O24]'
_cell_volume [654.9207]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 6 0.0000 0.2500 0.5000 1
Cd Cd1 8 0.1847 0.1847 0.1847 1
Si Si2 6 0.0000 0.5000 0.2500 1
Te Te3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0623 0.3539 0.6462 1
] | 3.125 | 0.0 | 0.5579 | 0.0 |
MP | Na2PdS2 | data_[Na8Pd4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.5895]
_cell_length_b [10.4472]
_cell_length_c [10.9805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2PdS2]
_chemical_formula_sum '[Na8 Pd4 S8]'
_cell_volume [411.7779]
_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 0.1721 0.9119 1
Na Na1 4 0.0000 0.4300 0.1236 1
Pd Pd2 4 0.0000 0.1336 0.2489 1
S S3 4 0.0000 0.2827 0.6300 1
S S4 4 0.0000 0.4518 0.8656 1
] | 0.945 | 0.0 | 0.3047 | 0.0 |
MP | Sr5P3ClO12 | data_[Sr10P6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.0720]
_cell_length_b [10.0720]
_cell_length_c [7.2209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sr5P3ClO12]
_chemical_formula_sum '[Sr10 P6 Cl2 O24]'
_cell_volume [634.3825]
_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 6 0.0005 0.7462 0.7500 1
Sr Sr1 4 0.3333 0.6667 0.0019 1
P P2 6 0.0338 0.4082 0.7500 1
Cl Cl3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0864 0.3557 0.5757 1
O O5 6 0.1226 0.5877 0.7500 1
O O6 6 0.1424 0.6566 0.2500 1
] | 5.078 | 0.0 | 0.677 | 0.0 |
MP | SnPd2Au | data_[Sn2Pd4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1392]
_cell_length_b [11.0239]
_cell_length_c [15.5810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SnPd2Au]
_chemical_formula_sum '[Sn2 Pd4 Au2]'
_cell_volume [1741.5296]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.0000 0.0000 1
Pd Pd1 4 0.2408 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.122 | 1.834 | 0.0749 | 0.6291 |
MP | CdTeO3 | data_[Cd8Te8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9810]
_cell_length_b [11.4514]
_cell_length_c [7.5957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdTeO3]
_chemical_formula_sum '[Cd8 Te8 O24]'
_cell_volume [634.5219]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0038 0.7339 0.4764 1
Cd Cd1 4 0.2686 0.5085 0.8066 1
Te Te2 4 0.1641 0.5002 0.2592 1
Te Te3 4 0.4981 0.2425 0.3763 1
O O4 4 0.0048 0.1290 0.7625 1
O O5 4 0.0501 0.0895 0.3885 1
O O6 4 0.1961 0.5783 0.4925 1
O O7 4 0.2985 0.6764 0.1565 1
O O8 4 0.3010 0.1674 0.1703 1
O O9 4 0.4908 0.1273 0.5597 1
] | 3.019 | 0.0 | 0.5497 | 0.0 |
MP | Li3(NiO2)5 | data_[Li3Ni5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9945]
_cell_length_b [5.8408]
_cell_length_c [6.4875]
_cell_angle_alpha [105.3600]
_cell_angle_beta [96.9018]
_cell_angle_gamma [106.6014]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3(NiO2)5]
_chemical_formula_sum '[Li3 Ni5 O10]'
_cell_volume [170.9129]
_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 0.3986 0.3023 0.8054 1
Li Li1 1 0.5991 0.7002 0.2020 1
Li Li2 1 0.8013 0.1031 0.5958 1
Ni Ni3 1 0.2004 0.4077 0.3931 1
Ni Ni4 1 0.3986 0.7999 0.8008 1
Ni Ni5 1 0.5987 0.1971 0.1966 1
Ni Ni6 1 0.8021 0.6002 0.6019 1
Ni Ni7 1 0.9994 0.9945 0.0043 1
O O8 1 0.0957 0.9231 0.7242 1
O O9 1 0.1018 0.4825 0.6915 1
O O10 1 0.3122 0.3158 0.1040 1
O O11 1 0.3307 0.8700 0.0834 1
O O12 1 0.5258 0.7439 0.5304 1
O O13 1 0.5356 0.2780 0.4884 1
O O14 1 0.6690 0.1211 0.9095 1
O O15 1 0.6837 0.6678 0.8770 1
O O16 1 0.8644 0.5286 0.3178 1
O O17 1 0.8830 0.0642 0.2739 1
] | 0.38 | 0.033 | 0.1706 | 0.0392 |
MP | Bi3ClO4 | data_[Bi12Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.6056]
_cell_length_b [5.7981]
_cell_length_c [5.7923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Bi3ClO4]
_chemical_formula_sum '[Bi12 Cl4 O16]'
_cell_volume [630.4551]
_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 8 0.1447 0.2033 0.9386 1
Bi Bi1 4 0.0000 0.2952 0.2500 1
Cl Cl2 4 0.2500 0.2500 0.5000 1
O O3 8 0.0663 0.4337 0.9929 1
O O4 8 0.0899 0.0412 0.6025 1
] | 2.307 | 0.008 | 0.4872 | 0.0128 |
MP | KAg2PS4 | data_[K2Ag4P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.6296]
_cell_length_b [6.6296]
_cell_length_c [8.5712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [KAg2PS4]
_chemical_formula_sum '[K2 Ag4 P2 S8]'
_cell_volume [376.7222]
_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 0.5000 1
Ag Ag1 4 0.0000 0.5000 0.2500 1
P P2 2 0.0000 0.0000 0.0000 1
S S3 8 0.1817 0.1817 0.8631 1
] | 1.244 | 0.0 | 0.3561 | 0.0 |
MP | Zn2Co4P4O23 | data_[Zn8Co16P16O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9568]
_cell_length_b [12.7058]
_cell_length_c [17.6384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2751]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn2Co4P4O23]
_chemical_formula_sum '[Zn8 Co16 P16 O92]'
_cell_volume [1742.4405]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2304 0.2176 0.0444 1
Zn Zn1 4 0.2509 0.0213 0.9475 1
Co Co2 4 0.1880 0.5491 0.7401 1
Co Co3 4 0.1888 0.0420 0.7537 1
Co Co4 4 0.3066 0.7195 0.2535 1
Co Co5 4 0.3146 0.2128 0.2492 1
P P6 4 0.0548 0.6364 0.3657 1
P P7 4 0.0598 0.2284 0.8618 1
P P8 4 0.4447 0.0410 0.1343 1
P P9 4 0.4463 0.1048 0.6438 1
O O10 4 0.0335 0.5257 0.3248 1
O O11 4 0.0445 0.5694 0.8012 1
O O12 4 0.0514 0.1567 0.3784 1
O O13 4 0.1203 0.6848 0.6826 1
O O14 4 0.1241 0.1898 0.1388 1
O O15 4 0.1263 0.1624 0.9386 1
O O16 4 0.1391 0.6140 0.4508 1
O O17 4 0.1507 0.5593 0.9676 1
O O18 4 0.1575 0.6509 0.9987 1
O O19 4 0.1649 0.7097 0.3262 1
O O20 4 0.1860 0.1983 0.8067 1
O O21 4 0.2334 0.5862 0.2191 1
O O22 4 0.2703 0.0806 0.2792 1
O O23 4 0.3028 0.6988 0.0144 1
O O24 4 0.3182 0.5327 0.6621 1
O O25 4 0.3183 0.1318 0.6997 1
O O26 4 0.3729 0.6431 0.8069 1
O O27 4 0.3746 0.0742 0.0483 1
O O28 4 0.3794 0.0158 0.8599 1
O O29 4 0.3887 0.1693 0.5698 1
O O30 4 0.4519 0.7383 0.1932 1
O O31 4 0.4564 0.5128 0.1311 1
O O32 4 0.4699 0.1468 0.1793 1
] | 0.156 | 0.637 | 0.0901 | 0.3457 |
MP | LaDyO3 | data_[La4Dy4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Dy 1.2200 1.7500 1.1310
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.1279]
_cell_length_b [5.9416]
_cell_length_c [8.5770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LaDyO3]
_chemical_formula_sum '[La4 Dy4 O12]'
_cell_volume [312.2839]
_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 0.0440 0.4901 0.5132 1
Dy Dy1 4 0.0050 0.0001 0.2582 1
O O2 4 0.0639 0.1271 0.0060 1
O O3 4 0.1726 0.6770 0.8152 1
O O4 4 0.2017 0.6932 0.1836 1
] | 4.401 | 0.041 | 0.6413 | 0.0465 |
MP | Ca2SiO4 | data_[Ca8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3438]
_cell_length_b [6.8093]
_cell_length_c [5.1239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2SiO4]
_chemical_formula_sum '[Ca8 Si4 O16]'
_cell_volume [395.7882]
_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
Ca Ca1 4 0.2193 0.7500 0.4917 1
Si Si2 4 0.0961 0.2500 0.4268 1
O O3 8 0.1619 0.0553 0.2963 1
O O4 4 0.0392 0.7500 0.7034 1
O O5 4 0.0929 0.2500 0.7473 1
] | 4.199 | 0.0 | 0.6297 | 0.0 |
MP | Li2B4O7 | data_[Li16B32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1cd]
_cell_length_a [9.5853]
_cell_length_b [9.5853]
_cell_length_c [10.8061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [110]
_chemical_formula_structural [Li2B4O7]
_chemical_formula_sum '[Li16 B32 O56]'
_cell_volume [992.8505]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.1648 0.3194 0.4123 1
B B1 16 0.0474 0.3866 0.6651 1
B B2 16 0.0790 0.1689 0.7977 1
O O3 16 0.0630 0.8460 0.8187 1
O O4 16 0.0743 0.3259 0.0944 1
O O5 16 0.1275 0.7212 0.2299 1
O O6 8 0.0000 0.0000 0.4919 1
] | 5.812 | 0.003 | 0.711 | 0.0058 |
MP | Y6Zn(SiS7)2 | data_[Y6Zn1Si2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.9363]
_cell_length_b [9.9363]
_cell_length_c [5.6340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Y6Zn(SiS7)2]
_chemical_formula_sum '[Y6 Zn1 Si2 S14]'
_cell_volume [481.7283]
_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 3 0.1228 0.3555 0.7498 1
Y Y1 3 0.3556 0.2328 0.2507 1
Zn Zn2 1 0.0000 0.0000 0.5100 1
Si Si3 1 0.3333 0.6667 0.1651 1
Si Si4 1 0.6667 0.3333 0.6617 1
S S5 3 0.0879 0.2496 0.2766 1
S S6 3 0.1080 0.5879 0.0133 1
S S7 3 0.2500 0.1648 0.7567 1
S S8 3 0.5202 0.1081 0.5104 1
S S9 1 0.3333 0.6667 0.5386 1
S S10 1 0.6667 0.3333 0.0361 1
] | 2.018 | 0.019 | 0.4571 | 0.0254 |
MP | Ga2Ag2Se3S | data_[Ga4Ag4Se6S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.5334]
_cell_length_b [6.0120]
_cell_length_c [5.9736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ga2Ag2Se3S]
_chemical_formula_sum '[Ga4 Ag4 Se6 S2]'
_cell_volume [397.2573]
_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
[
Ga Ga0 4 0.1218 0.6186 0.3805 1
Ag Ag1 4 0.1213 0.1353 0.8629 1
Se Se2 4 0.2496 0.3750 0.2788 1
Se Se3 2 0.0000 0.8429 0.0000 1
S S4 2 0.0000 0.4093 0.5000 1
] | 0.408 | 0.005 | 0.179 | 0.0088 |
MP | CaNb2P2O11 | data_[Ca4Nb8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1421]
_cell_length_b [10.9762]
_cell_length_c [5.2964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaNb2P2O11]
_chemical_formula_sum '[Ca4 Nb8 P8 O44]'
_cell_volume [878.5122]
_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 0.3942 0.2500 1
Nb Nb1 8 0.1252 0.1202 0.2385 1
P P2 8 0.1470 0.3328 0.7452 1
O O3 8 0.0842 0.4309 0.6347 1
O O4 8 0.1133 0.0243 0.9274 1
O O5 8 0.1182 0.2865 0.0050 1
O O6 8 0.1486 0.2257 0.5531 1
O O7 8 0.2431 0.3829 0.7859 1
O O8 4 0.0000 0.1662 0.2500 1
] | 2.474 | 0.0 | 0.5032 | 0.0 |
MP | SrLaCl5 | data_[Sr4La4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [4.3467]
_cell_length_b [12.8049]
_cell_length_c [14.9118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [SrLaCl5]
_chemical_formula_sum '[Sr4 La4 Cl20]'
_cell_volume [829.9796]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0132 0.7500 0.0000 1
La La1 4 0.4832 0.0249 0.2500 1
Cl Cl2 8 0.0134 0.0761 0.6396 1
Cl Cl3 8 0.4856 0.1323 0.0756 1
Cl Cl4 4 0.0166 0.6676 0.2500 1
] | 3.469 | 0.063 | 0.583 | 0.0651 |
MP | BaTi2O5 | data_[Ba6Ti12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [17.0434]
_cell_length_b [3.9693]
_cell_length_c [9.5955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BaTi2O5]
_chemical_formula_sum '[Ba6 Ti12 O30]'
_cell_volume [632.8707]
_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
[
Ba Ba0 4 0.1319 0.4987 0.9840 1
Ba Ba1 2 0.0000 0.4967 0.5000 1
Ti Ti2 4 0.0388 0.0270 0.2094 1
Ti Ti3 4 0.1665 0.9906 0.6956 1
Ti Ti4 4 0.2064 0.9858 0.3726 1
O O5 4 0.0349 0.4788 0.2090 1
O O6 4 0.0576 0.9840 0.7107 1
O O7 4 0.1084 0.9910 0.4252 1
O O8 4 0.1527 0.9899 0.1860 1
O O9 4 0.1750 0.4890 0.6627 1
O O10 4 0.2105 0.9928 0.8773 1
O O11 4 0.2354 0.4884 0.3990 1
O O12 2 0.0000 0.9857 0.0000 1
] | 2.147 | 0.002 | 0.4709 | 0.0042 |
MP | Al2Zn(SeS)2 | data_[Al2Zn1Se2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.3391]
_cell_length_b [3.7859]
_cell_length_c [6.9353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Al2Zn(SeS)2]
_chemical_formula_sum '[Al2 Zn1 Se2 S2]'
_cell_volume [166.4375]
_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
[
Al Al0 1 0.5293 0.5000 0.8309 1
Al Al1 1 0.9640 0.5000 0.1515 1
Zn Zn2 1 0.5189 0.0000 0.3464 1
Se Se3 1 0.3624 0.5000 0.1565 1
Se Se4 1 0.3627 0.0000 0.6698 1
S S5 1 0.8747 0.5000 0.8465 1
S S6 1 0.8880 0.0000 0.3318 1
] | 1.762 | 0.052 | 0.4275 | 0.056 |
MP | Ba2CaY(Co4O7)2 | data_[Ba4Ca2Y2Co16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.0919]
_cell_length_b [6.4418]
_cell_length_c [10.3807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2CaY(Co4O7)2]
_chemical_formula_sum '[Ba4 Ca2 Y2 Co16 O28]'
_cell_volume [741.6719]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1579 0.5000 0.4783 1
Ba Ba1 2 0.3399 0.0000 0.9805 1
Ca Ca2 2 0.3325 0.0000 0.3725 1
Y Y3 2 0.1676 0.5000 0.8673 1
Co Co4 4 0.0823 0.2554 0.1868 1
Co Co5 4 0.4155 0.2482 0.6890 1
Co Co6 2 0.0043 0.0000 0.9456 1
Co Co7 2 0.1693 0.0000 0.6865 1
Co Co8 2 0.3313 0.5000 0.1882 1
Co Co9 2 0.4959 0.5000 0.4475 1
O O10 4 0.0756 0.2478 0.9968 1
O O11 4 0.2475 0.2709 0.2508 1
O O12 4 0.2533 0.2429 0.7587 1
O O13 4 0.4276 0.2549 0.5001 1
O O14 2 0.0018 0.0000 0.7590 1
O O15 2 0.0056 0.5000 0.2517 1
O O16 2 0.1596 0.0000 0.4989 1
O O17 2 0.3399 0.5000 0.0061 1
O O18 2 0.4952 0.0000 0.7563 1
O O19 2 0.4956 0.5000 0.2531 1
] | 0.54 | 0.029 | 0.2156 | 0.0354 |
MP | Tl(IO3)3 | data_[Tl6I18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.0245]
_cell_length_b [10.0245]
_cell_length_c [14.7888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl(IO3)3]
_chemical_formula_sum '[Tl6 I18 O54]'
_cell_volume [1287.0437]
_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
[
Tl Tl0 6 0.0000 0.0000 0.1757 1
I I1 18 0.0003 0.7046 0.5795 1
O O2 18 0.0378 0.8472 0.2761 1
O O3 18 0.0417 0.2832 0.5405 1
O O4 18 0.0521 0.8405 0.9081 1
] | 2.17 | 0.0 | 0.4733 | 0.0 |
MP | MnSiO3 | data_[Mn8Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [9.7016]
_cell_length_b [9.3416]
_cell_length_c [5.4493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnSiO3]
_chemical_formula_sum '[Mn8 Si8 O24]'
_cell_volume [482.7416]
_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
[
Mn Mn0 4 0.2497 0.6492 0.9976 1
Mn Mn1 4 0.2502 0.0119 0.9972 1
Si Si2 4 0.0465 0.1639 0.2784 1
Si Si3 4 0.4541 0.1636 0.7276 1
O O4 4 0.0998 0.2341 0.5635 1
O O5 4 0.1261 0.0126 0.2645 1
O O6 4 0.1263 0.6588 0.2847 1
O O7 4 0.3732 0.6594 0.7106 1
O O8 4 0.3757 0.0108 0.7309 1
O O9 4 0.3993 0.2421 0.4501 1
] | 2.875 | 0.018 | 0.5382 | 0.0243 |
MP | MgMn4O8 | data_[Mg2Mn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pc]
_cell_length_a [6.0915]
_cell_length_b [6.0858]
_cell_length_c [10.0910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [MgMn4O8]
_chemical_formula_sum '[Mg2 Mn8 O16]'
_cell_volume [302.5781]
_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 0.8712 0.2493 0.1253 1
Mn Mn1 2 0.0038 0.2384 0.5020 1
Mn Mn2 2 0.4948 0.0010 0.7451 1
Mn Mn3 2 0.4981 0.4951 0.7497 1
Mn Mn4 2 0.4985 0.2435 0.5033 1
O O5 2 0.2625 0.2220 0.7328 1
O O6 2 0.2826 0.4581 0.5158 1
O O7 2 0.2839 0.2417 0.2587 1
O O8 2 0.2900 0.0208 0.5141 1
O O9 2 0.7019 0.2309 0.7374 1
O O10 2 0.7237 0.4724 0.4901 1
O O11 2 0.7243 0.0225 0.4867 1
O O12 2 0.7394 0.2371 0.2643 1
] | 0.29 | 0.049 | 0.1413 | 0.0535 |
MP | NaP7 | data_[Na16P112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [14.4233]
_cell_length_b [14.4233]
_cell_length_c [14.8595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [NaP7]
_chemical_formula_sum '[Na16 P112]'
_cell_volume [3091.2555]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.1128 0.6128 0.5000 1
P P1 32 0.0680 0.1916 0.4771 1
P P2 32 0.0866 0.8260 0.7017 1
P P3 32 0.1828 0.2053 0.0887 1
P P4 16 0.0260 0.2500 0.8750 1
] | 1.743 | 0.0 | 0.4252 | 0.0 |
MP | MgH20S2(NO7)2 | data_[Mg2H40S4N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2718]
_cell_length_b [12.6662]
_cell_length_c [9.3838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH20S2(NO7)2]
_chemical_formula_sum '[Mg2 H40 S4 N4 O28]'
_cell_volume [711.3290]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0046 0.6856 0.3583 1
H H2 4 0.0552 0.0987 0.2677 1
H H3 4 0.0984 0.6253 0.7472 1
H H4 4 0.2051 0.6660 0.0575 1
H H5 4 0.3288 0.5911 0.7193 1
H H6 4 0.3293 0.1442 0.0289 1
H H7 4 0.3393 0.0622 0.9039 1
H H8 4 0.3625 0.5708 0.1683 1
H H9 4 0.4030 0.6998 0.2221 1
H H10 4 0.4784 0.6568 0.0750 1
S S11 4 0.2573 0.1395 0.5952 1
N N12 4 0.3611 0.6488 0.1316 1
O O13 4 0.0298 0.6105 0.3387 1
O O14 4 0.0429 0.1782 0.6174 1
O O15 4 0.1684 0.6056 0.6698 1
O O16 4 0.2128 0.0823 0.4519 1
O O17 4 0.2973 0.0697 0.9969 1
O O18 4 0.3739 0.0665 0.7208 1
O O19 4 0.4101 0.2310 0.5976 1
] | 5.386 | 0.002 | 0.6918 | 0.0042 |
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