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 | Li5V7O12 | data_[Li10V14O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.1354]
_cell_length_b [9.0611]
_cell_length_c [9.9448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5V7O12]
_chemical_formula_sum '[Li10 V14 O24]'
_cell_volume [454.2517]
_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 0.2451 0.9175 0.2553 1
Li Li1 4 0.2461 0.0842 0.7458 1
Li Li2 2 0.0000 0.9175 0.5000 1
V V3 4 0.2492 0.7554 0.7491 1
V V4 2 0.0000 0.0856 0.0000 1
V V5 2 0.0000 0.2495 0.5000 1
V V6 2 0.0000 0.4258 0.0000 1
V V7 2 0.0000 0.5800 0.5000 1
V V8 2 0.0000 0.7631 0.0000 1
O O9 4 0.1130 0.7413 0.3794 1
O O10 4 0.1174 0.9180 0.8706 1
O O11 4 0.1182 0.4084 0.3799 1
O O12 4 0.1203 0.6015 0.8766 1
O O13 4 0.1240 0.2564 0.8773 1
O O14 4 0.1332 0.0950 0.3793 1
] | 0.243 | 0.051 | 0.1246 | 0.0552 |
MP | Li6Sn2B4SO16 | data_[Li48Sn16B32S8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [13.5295]
_cell_length_b [13.5295]
_cell_length_c [13.5295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Li6Sn2B4SO16]
_chemical_formula_sum '[Li48 Sn16 B32 S8 O128]'
_cell_volume [2476.5130]
_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 48 0.0000 0.0000 0.2834 1
Sn Sn1 16 0.1250 0.1250 0.1250 1
B B2 32 0.0969 0.0969 0.9031 1
S S3 8 0.0000 0.0000 0.5000 1
O O4 96 0.0222 0.1015 0.8334 1
O O5 32 0.0640 0.0640 0.5640 1
] | 3.513 | 0.068 | 0.5861 | 0.069 |
MP | Zn(H2N)2 | data_[Zn32H128N64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [10.1282]
_cell_length_b [10.1282]
_cell_length_c [20.2722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Zn(H2N)2]
_chemical_formula_sum '[Zn32 H128 N64]'
_cell_volume [2079.5430]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 32 0.1114 0.1275 0.4397 1
H H1 32 0.0377 0.2014 0.2231 1
H H2 32 0.0529 0.0595 0.6457 1
H H3 32 0.0756 0.2138 0.7786 1
H H4 32 0.1907 0.2241 0.5985 1
N N5 32 0.0142 0.2302 0.0002 1
N N6 16 0.0000 0.0000 0.1146 1
N N7 16 0.2134 0.2500 0.3750 1
] | 2.372 | 0.0 | 0.4935 | 0.0 |
MP | BaMnCO3F2 | data_[Ba2Mn2C2O6F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [4.9784]
_cell_length_b [4.9784]
_cell_length_c [10.1502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [BaMnCO3F2]
_chemical_formula_sum '[Ba2 Mn2 C2 O6 F4]'
_cell_volume [217.8655]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Mn Mn1 2 0.3333 0.6667 0.2500 1
C C2 2 0.3333 0.6667 0.7500 1
O O3 6 0.1268 0.3741 0.7500 1
F F4 4 0.3333 0.6667 0.4549 1
] | 4.065 | 0.025 | 0.6217 | 0.0315 |
MP | Al2NiPt | data_[Al4Ni2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.3555]
_cell_length_b [11.4674]
_cell_length_c [15.7047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Al2NiPt]
_chemical_formula_sum '[Al4 Ni2 Pt2]'
_cell_volume [1684.8583]
_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
[
Al Al0 4 0.2493 0.0000 0.5000 1
Ni Ni1 2 0.0000 0.5000 0.0000 1
Pt Pt2 2 0.0000 0.0000 0.5000 1
] | 0.025 | 2.471 | 0.0219 | 0.7253 |
MP | KH(IO3)2 | data_[K8H8I16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [8.6903]
_cell_length_b [7.5958]
_cell_length_c [19.7346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [KH(IO3)2]
_chemical_formula_sum '[K8 H8 I16 O48]'
_cell_volume [1302.6717]
_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
[
K K0 4 0.0154 0.4796 0.6471 1
K K1 4 0.0350 0.0059 0.8429 1
H H2 4 0.0084 0.2439 0.9961 1
H H3 4 0.2399 0.7310 0.2369 1
I I4 4 0.1719 0.1904 0.4993 1
I I5 4 0.1831 0.0520 0.1692 1
I I6 4 0.2255 0.6900 0.9955 1
I I7 4 0.2463 0.4622 0.3112 1
O O8 4 0.0585 0.3947 0.5135 1
O O9 4 0.0733 0.3520 0.7956 1
O O10 4 0.0828 0.7898 0.4645 1
O O11 4 0.1085 0.2424 0.2147 1
O O12 4 0.1230 0.1239 0.6437 1
O O13 4 0.1246 0.8968 0.9753 1
O O14 4 0.1498 0.2764 0.0391 1
O O15 4 0.1909 0.6460 0.8647 1
O O16 4 0.2128 0.2184 0.4090 1
O O17 4 0.2281 0.9196 0.2449 1
O O18 4 0.2446 0.5927 0.2283 1
O O19 4 0.2465 0.7202 0.5858 1
] | 3.462 | 0.0 | 0.5825 | 0.0 |
MP | H9CN9 | data_[H36C4N36]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8275]
_cell_length_b [7.8332]
_cell_length_c [13.2612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8319]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9CN9]
_chemical_formula_sum '[H36 C4 N36]'
_cell_volume [705.5568]
_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 0.1085 0.1985 0.1083 1
H H1 4 0.1317 0.5146 0.7678 1
H H2 4 0.1916 0.2296 0.4427 1
H H3 4 0.1970 0.6497 0.5895 1
H H4 4 0.2881 0.5567 0.1505 1
H H5 4 0.3008 0.7064 0.9012 1
H H6 4 0.3539 0.1991 0.1193 1
H H7 4 0.3741 0.0183 0.2864 1
H H8 4 0.4400 0.6752 0.6100 1
C C9 4 0.2567 0.5111 0.9971 1
N N10 4 0.0787 0.0500 0.8636 1
N N11 4 0.2255 0.5070 0.3365 1
N N12 4 0.2265 0.1570 0.5068 1
N N13 4 0.2304 0.2261 0.6047 1
N N14 4 0.2448 0.0255 0.3195 1
N N15 4 0.2556 0.5817 0.9047 1
N N16 4 0.2885 0.6103 0.0797 1
N N17 4 0.3157 0.7140 0.5664 1
N N18 4 0.3723 0.5660 0.3095 1
] | 4.531 | 0.175 | 0.6486 | 0.1414 |
MP | Ho2Ti2O7 | data_[Ho8Ti8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.5388]
_cell_length_b [5.3415]
_cell_length_c [13.1485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ho2Ti2O7]
_chemical_formula_sum '[Ho8 Ti8 O28]'
_cell_volume [523.8639]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.1425 0.8593 0.5637 1
Ho Ho1 2 0.2330 0.2726 0.9212 1
Ho Ho2 2 0.2853 0.7481 0.1332 1
Ho Ho3 2 0.3544 0.2794 0.3865 1
Ti Ti4 2 0.0309 0.2705 0.1208 1
Ti Ti5 2 0.0703 0.7842 0.3211 1
Ti Ti6 2 0.4103 0.2960 0.6723 1
Ti Ti7 2 0.4708 0.7692 0.8760 1
O O8 2 0.0119 0.9338 0.1790 1
O O9 2 0.0611 0.5431 0.0248 1
O O10 2 0.0744 0.0633 0.4084 1
O O11 2 0.1298 0.4526 0.2323 1
O O12 2 0.1372 0.5664 0.4317 1
O O13 2 0.1727 0.1737 0.6868 1
O O14 2 0.2211 0.8498 0.8836 1
O O15 2 0.2714 0.1513 0.0873 1
O O16 2 0.3271 0.8786 0.3061 1
O O17 2 0.3664 0.5950 0.6150 1
O O18 2 0.4110 0.0869 0.5530 1
O O19 2 0.4247 0.4321 0.8223 1
O O20 2 0.4522 0.5408 0.0260 1
O O21 2 0.4848 0.4518 0.2348 1
] | 3.066 | 0.0 | 0.5534 | 0.0 |
MP | Fe4(PO4)3 | data_[Fe16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.2145]
_cell_length_b [12.8189]
_cell_length_c [6.5625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Fe4(PO4)3]
_chemical_formula_sum '[Fe16 P12 O48]'
_cell_volume [932.2296]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0013 0.2455 0.7529 1
Fe Fe1 4 0.0048 0.4968 0.7598 1
Fe Fe2 4 0.2148 0.1544 0.6176 1
Fe Fe3 4 0.2907 0.3562 0.3832 1
P P4 4 0.2384 0.1069 0.1291 1
P P5 4 0.2610 0.3807 0.8686 1
P P6 4 0.4996 0.2105 0.7518 1
O O7 4 0.0427 0.2192 0.4643 1
O O8 4 0.0975 0.3711 0.2619 1
O O9 4 0.1235 0.3807 0.8279 1
O O10 4 0.1704 0.1599 0.8945 1
O O11 4 0.1930 0.0054 0.6193 1
O O12 4 0.2188 0.1722 0.3107 1
O O13 4 0.2715 0.3070 0.6873 1
O O14 4 0.2993 0.4901 0.8401 1
O O15 4 0.3382 0.3346 0.1045 1
O O16 4 0.3764 0.1072 0.1873 1
O O17 4 0.3996 0.1317 0.7517 1
O O18 4 0.4585 0.2760 0.5372 1
] | 1.58 | 0.025 | 0.4044 | 0.0315 |
MP | K2SnO6 | data_[K6Sn3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.1399]
_cell_length_b [7.1399]
_cell_length_c [11.7112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K2SnO6]
_chemical_formula_sum '[K6 Sn3 O18]'
_cell_volume [517.0308]
_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
[
K K0 6 0.0000 0.0000 0.3142 1
Sn Sn1 3 0.0000 0.0000 0.0000 1
O O2 18 0.0185 0.2706 0.0727 1
] | 0.2 | 0.506 | 0.1082 | 0.2981 |
MP | KGaSb4 | data_[K4Ga4Sb16]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5707]
_cell_length_b [4.2753]
_cell_length_c [18.2124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KGaSb4]
_chemical_formula_sum '[K4 Ga4 Sb16]'
_cell_volume [823.0784]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1784 0.7500 0.5655 1
Ga Ga1 4 0.1827 0.2500 0.8691 1
Sb Sb2 4 0.0335 0.7500 0.0503 1
Sb Sb3 4 0.0710 0.2500 0.2510 1
Sb Sb4 4 0.1112 0.2500 0.7267 1
Sb Sb5 4 0.1693 0.2500 0.3979 1
] | 0.291 | 0.0 | 0.1417 | 0.0 |
MP | TlFe(MoO4)2 | data_[Tl4Fe4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.1219]
_cell_length_b [5.7888]
_cell_length_c [8.9524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlFe(MoO4)2]
_chemical_formula_sum '[Tl4 Fe4 Mo8 O32]'
_cell_volume [783.6704]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.1208 0.2500 0.5621 1
Fe Fe1 4 0.1184 0.7500 0.1899 1
Mo Mo2 4 0.0317 0.7500 0.7961 1
Mo Mo3 4 0.2176 0.2500 0.9976 1
O O4 8 0.0346 0.5010 0.2631 1
O O5 8 0.2036 0.5100 0.1058 1
O O6 4 0.0527 0.7500 0.9919 1
O O7 4 0.1317 0.7500 0.6969 1
O O8 4 0.1326 0.2500 0.8640 1
O O9 4 0.1792 0.7500 0.3867 1
] | 2.584 | 0.0 | 0.5132 | 0.0 |
MP | Fe35SiO48 | data_[Fe70Si2O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5312]
_cell_length_b [18.0958]
_cell_length_c [10.5357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe35SiO48]
_chemical_formula_sum '[Fe70 Si2 O96]'
_cell_volume [1886.2197]
_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 4 0.0605 0.3343 0.6869 1
Fe Fe1 4 0.0648 0.1659 0.1880 1
Fe Fe2 4 0.1250 0.1673 0.8737 1
Fe Fe3 4 0.1262 0.3311 0.3777 1
Fe Fe4 4 0.3070 0.3335 0.9330 1
Fe Fe5 4 0.3076 0.4143 0.6870 1
Fe Fe6 4 0.3115 0.0851 0.1900 1
Fe Fe7 4 0.3118 0.2529 0.1850 1
Fe Fe8 4 0.3119 0.2498 0.6880 1
Fe Fe9 4 0.3148 0.4196 0.1859 1
Fe Fe10 4 0.3167 0.0855 0.6860 1
Fe Fe11 4 0.3178 0.1678 0.4422 1
Fe Fe12 4 0.4970 0.3347 0.4987 1
Fe Fe13 4 0.4998 0.1671 0.0016 1
Fe Fe14 2 0.0035 0.5000 0.4998 1
Fe Fe15 2 0.0617 0.5000 0.1905 1
Fe Fe16 2 0.0637 0.0000 0.6901 1
Fe Fe17 2 0.1238 0.5000 0.8746 1
Fe Fe18 2 0.1277 0.0000 0.3787 1
Fe Fe19 2 0.3117 0.0000 0.9342 1
Fe Fe20 2 0.3118 0.5000 0.4362 1
Si Si21 2 0.0033 0.0000 0.9980 1
O O22 4 0.1884 0.4260 0.3128 1
O O23 4 0.1899 0.0867 0.3093 1
O O24 4 0.1919 0.2412 0.3035 1
O O25 4 0.1944 0.1658 0.0813 1
O O26 4 0.1944 0.4150 0.8128 1
O O27 4 0.1944 0.2578 0.8064 1
O O28 4 0.1949 0.3352 0.5791 1
O O29 4 0.1961 0.0747 0.8045 1
O O30 4 0.2038 0.1659 0.5664 1
O O31 4 0.2040 0.3315 0.0606 1
O O32 4 0.4181 0.1670 0.3050 1
O O33 4 0.4184 0.3338 0.8078 1
O O34 4 0.4238 0.0747 0.0683 1
O O35 4 0.4268 0.2442 0.5653 1
O O36 4 0.4274 0.0883 0.5647 1
O O37 4 0.4294 0.1668 0.7960 1
O O38 4 0.4333 0.2617 0.0674 1
O O39 4 0.4338 0.4255 0.5794 1
O O40 4 0.4374 0.3326 0.2930 1
O O41 4 0.4500 0.4236 0.0541 1
O O42 2 0.1758 0.0000 0.0559 1
O O43 2 0.1836 0.5000 0.0683 1
O O44 2 0.1930 0.0000 0.5741 1
O O45 2 0.2082 0.5000 0.5750 1
O O46 2 0.4222 0.0000 0.2908 1
O O47 2 0.4286 0.0000 0.8090 1
O O48 2 0.4375 0.5000 0.3245 1
O O49 2 0.4474 0.5000 0.8276 1
] | 0.562 | 0.666 | 0.2213 | 0.3556 |
MP | ZrCrCuS4 | data_[Zr4Cr4Cu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.5679]
_cell_length_b [11.2461]
_cell_length_c [12.8461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [ZrCrCuS4]
_chemical_formula_sum '[Zr4 Cr4 Cu4 S16]'
_cell_volume [515.4451]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.8004 0.1160 1
Zr Zr1 2 0.0000 0.8327 0.5835 1
Cr Cr2 2 0.0000 0.3114 0.3847 1
Cr Cr3 2 0.0000 0.3480 0.9087 1
Cu Cu4 2 0.0000 0.5303 0.1739 1
Cu Cu5 2 0.0000 0.9858 0.3592 1
S S6 2 0.0000 0.0480 0.6774 1
S S7 2 0.0000 0.1278 0.9385 1
S S8 2 0.0000 0.2250 0.2105 1
S S9 2 0.0000 0.3545 0.5667 1
S S10 2 0.0000 0.5532 0.8411 1
S S11 2 0.0000 0.6186 0.5295 1
S S12 2 0.0000 0.6846 0.2897 1
S S13 2 0.0000 0.8389 0.9205 1
] | 0.415 | 0.208 | 0.1811 | 0.1606 |
MP | Er2(WO4)3 | data_[Er8W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.7071]
_cell_length_b [11.4581]
_cell_length_c [11.3632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6353]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er2(WO4)3]
_chemical_formula_sum '[Er8 W12 O48]'
_cell_volume [945.1225]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.1652 0.1224 0.5925 1
W W1 8 0.1468 0.3927 0.0496 1
W W2 4 0.0000 0.1317 0.2500 1
O O3 8 0.0486 0.2807 0.9379 1
O O4 8 0.0659 0.4618 0.4240 1
O O5 8 0.1304 0.0499 0.9618 1
O O6 8 0.1314 0.2099 0.3948 1
O O7 8 0.1697 0.0399 0.2196 1
O O8 8 0.2269 0.3215 0.2028 1
] | 3.941 | 0.05 | 0.6141 | 0.0544 |
MP | TlVTeO5 | data_[Tl4V4Te4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.3867]
_cell_length_b [8.8193]
_cell_length_c [7.9380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TlVTeO5]
_chemical_formula_sum '[Tl4 V4 Te4 O20]'
_cell_volume [517.1273]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0235 0.1077 0.4022 1
V V1 4 0.2217 0.7422 0.2855 1
Te Te2 4 0.0227 0.5326 0.5971 1
O O3 4 0.0637 0.1749 0.7594 1
O O4 4 0.1012 0.5507 0.3599 1
O O5 4 0.1276 0.6353 0.0510 1
O O6 4 0.2253 0.8182 0.4817 1
O O7 4 0.2447 0.4224 0.6502 1
] | 1.985 | 0.0 | 0.4535 | 0.0 |
MP | K2Ag3Sb3S7 | data_[K8Ag12Sb12S28]
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
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [25.3674]
_cell_length_b [9.1719]
_cell_length_c [6.9205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2Ag3Sb3S7]
_chemical_formula_sum '[K8 Ag12 Sb12 S28]'
_cell_volume [1610.1738]
_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 0.2068 0.3095 0.6854 1
Ag Ag1 8 0.0902 0.4927 0.1276 1
Ag Ag2 4 0.0000 0.3202 0.3739 1
Sb Sb3 8 0.1280 0.1098 0.1855 1
Sb Sb4 4 0.0000 0.1582 0.8289 1
S S5 8 0.0743 0.2324 0.6189 1
S S6 8 0.1708 0.3471 0.1909 1
S S7 8 0.1882 0.0060 0.9273 1
S S8 4 0.0000 0.3811 0.0277 1
] | 1.838 | 0.012 | 0.4367 | 0.0176 |
MP | Na3Co2SbO6 | data_[Na6Co4Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
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 [5.4410]
_cell_length_b [9.3781]
_cell_length_c [5.7233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Co2SbO6]
_chemical_formula_sum '[Na6 Co4 Sb2 O12]'
_cell_volume [276.5714]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1746 0.0000 1
Na Na1 2 0.0000 0.5000 0.0000 1
Co Co2 4 0.0000 0.3346 0.5000 1
Sb Sb3 2 0.0000 0.0000 0.5000 1
O O4 8 0.2266 0.1571 0.7065 1
O O5 4 0.2449 0.0000 0.2958 1
] | 0.822 | 0.0 | 0.2805 | 0.0 |
MP | LiZn2(BH4)5 | data_[Li8Zn16B40H160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.7657]
_cell_length_b [17.8000]
_cell_length_c [15.9515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [LiZn2(BH4)5]
_chemical_formula_sum '[Li8 Zn16 B40 H160]'
_cell_volume [2488.9078]
_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 8 0.0000 0.1495 0.5596 1
Zn Zn1 8 0.0000 0.0707 0.8792 1
Zn Zn2 8 0.0000 0.1504 0.2643 1
B B3 16 0.2300 0.1106 0.9068 1
B B4 8 0.0000 0.0390 0.1918 1
B B5 8 0.0000 0.1458 0.4015 1
B B6 8 0.0000 0.2397 0.1696 1
H H7 16 0.1184 0.1432 0.4401 1
H H8 16 0.1205 0.2163 0.2044 1
H H9 16 0.1206 0.0704 0.2106 1
H H10 16 0.1515 0.0766 0.9607 1
H H11 16 0.1611 0.6264 0.6603 1
H H12 16 0.1648 0.0695 0.6117 1
H H13 16 0.2409 0.1711 0.5622 1
H H14 8 0.0000 0.0205 0.7688 1
H H15 8 0.0000 0.0365 0.1143 1
H H16 8 0.0000 0.0878 0.3572 1
H H17 8 0.0000 0.1932 0.6831 1
H H18 8 0.0000 0.2075 0.3642 1
H H19 8 0.0000 0.2180 0.0978 1
] | 5.72 | 0.0 | 0.707 | 0.0 |
MP | SrTaNO2 | data_[Sr4Ta4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.7304]
_cell_length_b [8.1792]
_cell_length_c [5.7405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SrTaNO2]
_chemical_formula_sum '[Sr4 Ta4 N4 O8]'
_cell_volume [269.0333]
_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 1 0.0155 0.5000 0.0046 1
Sr Sr1 1 0.4927 0.0000 0.5110 1
Sr Sr2 1 0.5123 0.5000 0.5089 1
Sr Sr3 1 0.9929 0.0000 0.0058 1
Ta Ta4 2 0.0075 0.2589 0.4978 1
Ta Ta5 2 0.4941 0.2421 0.0133 1
N N6 2 0.2706 0.2636 0.2697 1
N N7 1 0.0019 0.5000 0.5390 1
N N8 1 0.5171 0.0000 0.0306 1
O O9 2 0.2241 0.2259 0.7723 1
O O10 2 0.7220 0.2346 0.7184 1
O O11 2 0.7752 0.2748 0.2211 1
O O12 1 0.4916 0.5000 0.9498 1
O O13 1 0.9865 0.0000 0.4646 1
] | 0.977 | 0.006 | 0.3107 | 0.0101 |
MP | Te4MoBr | data_[Te8Mo2Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9030]
_cell_length_b [8.3625]
_cell_length_c [8.3722]
_cell_angle_alpha [115.1986]
_cell_angle_beta [102.7940]
_cell_angle_gamma [100.7838]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te4MoBr]
_chemical_formula_sum '[Te8 Mo2 Br2]'
_cell_volume [404.1812]
_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
[
Te Te0 2 0.0346 0.8926 0.2158 1
Te Te1 2 0.1212 0.3199 0.1809 1
Te Te2 2 0.3868 0.8545 0.6984 1
Te Te3 2 0.4638 0.7747 0.0575 1
Mo Mo4 2 0.2184 0.0001 0.9994 1
Br Br5 2 0.2532 0.4087 0.5806 1
] | 0.858 | 0.107 | 0.2878 | 0.0978 |
MP | MnCrO4 | data_[Mn4Cr4O16]
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 [P2_1/c]
_cell_length_a [5.4491]
_cell_length_b [8.3024]
_cell_length_c [8.3495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnCrO4]
_chemical_formula_sum '[Mn4 Cr4 O16]'
_cell_volume [308.5597]
_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 0.1181 0.5452 0.3525 1
Cr Cr1 4 0.3818 0.1915 0.6434 1
O O2 4 0.1743 0.1372 0.0814 1
O O3 4 0.2112 0.0655 0.4567 1
O O4 4 0.2800 0.7352 0.7997 1
O O5 4 0.4164 0.1062 0.8399 1
] | 1.381 | 0.1 | 0.3768 | 0.0929 |
MP | BaFeP(O2F)2 | data_[Ba4Fe4P4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2891]
_cell_length_b [12.9776]
_cell_length_c [8.0589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaFeP(O2F)2]
_chemical_formula_sum '[Ba4 Fe4 P4 O16 F8]'
_cell_volume [488.9502]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3506 0.2010 0.3143 1
Fe Fe1 2 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.5000 0.0000 0.0000 1
P P3 4 0.1273 0.6142 0.6954 1
O O4 4 0.1998 0.5277 0.8454 1
O O5 4 0.2070 0.1163 0.9372 1
O O6 4 0.2215 0.7200 0.7881 1
O O7 4 0.2689 0.5932 0.5680 1
F F8 4 0.1676 0.1379 0.5535 1
F F9 4 0.3175 0.5571 0.2364 1
] | 2.22 | 0.0 | 0.4785 | 0.0 |
MP | Mg30CuBiO32 | data_[Mg30Cu1Bi1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6124]
_cell_length_b [8.6124]
_cell_length_c [8.6109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30CuBiO32]
_chemical_formula_sum '[Mg30 Cu1 Bi1 O32]'
_cell_volume [638.6940]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2467 0.2481 1
Mg Mg1 8 0.2419 0.5000 0.2565 1
Mg Mg2 4 0.2398 0.2398 0.0000 1
Mg Mg3 4 0.2486 0.2486 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Cu Cu8 1 0.0000 0.0000 0.0000 1
Bi Bi9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2514 0.2514 0.2488 1
O O11 4 0.0000 0.2521 0.5000 1
O O12 4 0.0000 0.2618 0.0000 1
O O13 4 0.0000 0.5000 0.2539 1
O O14 4 0.2345 0.5000 0.0000 1
O O15 4 0.2489 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2637 1
O O17 2 0.5000 0.5000 0.2670 1
] | 1.254 | 0.06 | 0.3576 | 0.0626 |
MP | Bi6P4PbO20 | data_[Bi6P4Pb1O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
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 [7.0532]
_cell_length_b [7.7398]
_cell_length_c [9.2984]
_cell_angle_alpha [107.1182]
_cell_angle_beta [93.1923]
_cell_angle_gamma [111.9573]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Bi6P4PbO20]
_chemical_formula_sum '[Bi6 P4 Pb1 O20]'
_cell_volume [441.9941]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.1936 0.6957 0.6746 1
Bi Bi1 2 0.3315 0.1261 0.5098 1
Bi Bi2 2 0.4390 0.7927 0.0882 1
P P3 2 0.0469 0.2699 0.7560 1
P P4 2 0.3496 0.4008 0.2585 1
Pb Pb5 1 0.0000 0.0000 0.0000 1
O O6 2 0.0483 0.7902 0.4165 1
O O7 2 0.1234 0.8258 0.1577 1
O O8 2 0.1345 0.2676 0.2832 1
O O9 2 0.1444 0.4996 0.8311 1
O O10 2 0.2140 0.1825 0.7587 1
O O11 2 0.3236 0.9061 0.9026 1
O O12 2 0.3566 0.3295 0.0854 1
O O13 2 0.3779 0.6210 0.3129 1
O O14 2 0.4458 0.9721 0.6371 1
O O15 2 0.4780 0.6199 0.6441 1
] | 3.333 | 0.0 | 0.5734 | 0.0 |
MP | Tb2Ti2O7 | data_[Tb16Ti16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.1991]
_cell_length_b [10.1991]
_cell_length_c [10.1991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tb2Ti2O7]
_chemical_formula_sum '[Tb16 Ti16 O56]'
_cell_volume [1060.9408]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 16 0.1250 0.1250 0.6250 1
Ti Ti1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2045 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.726 | 0.011 | 0.5257 | 0.0164 |
MP | MnPb(SO4)2 | data_[Mn4Pb4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [6.8588]
_cell_length_b [6.8588]
_cell_length_c [13.9889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [MnPb(SO4)2]
_chemical_formula_sum '[Mn4 Pb4 S8 O32]'
_cell_volume [658.0819]
_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 0.1664 0.1664 0.5000 1
Pb Pb1 4 0.2497 0.7503 0.7500 1
S S2 8 0.1738 0.2466 0.7429 1
O O3 8 0.0091 0.6398 0.2544 1
O O4 8 0.1108 0.8398 0.4871 1
O O5 8 0.1155 0.2075 0.1737 1
O O6 8 0.1240 0.1708 0.3449 1
] | 4.099 | 0.0 | 0.6238 | 0.0 |
MP | Li4Nb3Cu3(SnO8)2 | data_[Li8Nb6Cu6Sn4O32]
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
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.8583]
_cell_length_b [6.0865]
_cell_length_c [10.0030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Nb3Cu3(SnO8)2]
_chemical_formula_sum '[Li8 Nb6 Cu6 Sn4 O32]'
_cell_volume [660.1884]
_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 0.1568 0.5000 0.3871 1
Li Li1 2 0.3303 0.0000 0.9133 1
Li Li2 2 0.4770 0.5000 0.4783 1
Li Li3 2 0.4983 0.5000 0.9975 1
Nb Nb4 4 0.0899 0.2520 0.7130 1
Nb Nb5 2 0.1698 0.0000 0.2194 1
Cu Cu6 4 0.4145 0.2433 0.2085 1
Cu Cu7 2 0.3234 0.5000 0.7176 1
Sn Sn8 2 0.1826 0.5000 0.0006 1
Sn Sn9 2 0.3483 0.0000 0.4778 1
O O10 4 0.1031 0.2416 0.0946 1
O O11 4 0.2314 0.2682 0.8467 1
O O12 4 0.2397 0.2150 0.3581 1
O O13 4 0.4287 0.2501 0.5961 1
O O14 2 0.0007 0.0000 0.2955 1
O O15 2 0.0102 0.0000 0.8085 1
O O16 2 0.0221 0.5000 0.8318 1
O O17 2 0.1445 0.5000 0.5970 1
O O18 2 0.1670 0.0000 0.6101 1
O O19 2 0.3263 0.0000 0.1116 1
O O20 2 0.3510 0.5000 0.0947 1
O O21 2 0.4775 0.0000 0.3335 1
] | 0.083 | 0.126 | 0.0558 | 0.1107 |
MP | FeMo2H7O11 | data_[Fe1Mo2H7O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8666]
_cell_length_b [6.4070]
_cell_length_c [7.8742]
_cell_angle_alpha [97.1187]
_cell_angle_beta [107.7672]
_cell_angle_gamma [110.3379]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeMo2H7O11]
_chemical_formula_sum '[Fe1 Mo2 H7 O11]'
_cell_volume [255.3662]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.9802 0.4761 0.4854 1
Mo Mo1 1 0.3333 0.4221 0.2063 1
Mo Mo2 1 0.6511 0.5658 0.7834 1
H H3 1 0.0356 0.2321 0.7291 1
H H4 1 0.2360 0.7904 0.3505 1
H H5 1 0.5587 0.1232 0.9170 1
H H6 1 0.5854 0.1318 0.1353 1
H H7 1 0.6480 0.9291 0.0225 1
H H8 1 0.7406 0.1734 0.6339 1
H H9 1 0.9577 0.7987 0.2945 1
O O10 1 0.0765 0.3160 0.2979 1
O O11 1 0.0911 0.7800 0.3953 1
O O12 1 0.2010 0.3174 0.9646 1
O O13 1 0.3533 0.5925 0.6553 1
O O14 1 0.4484 0.7238 0.2651 1
O O15 1 0.5381 0.0242 0.0116 1
O O16 1 0.5872 0.2735 0.7902 1
O O17 1 0.6104 0.3336 0.2991 1
O O18 1 0.7881 0.7571 0.0081 1
O O19 1 0.8739 0.6384 0.6630 1
O O20 1 0.8984 0.1968 0.6040 1
] | 2.652 | 0.05 | 0.5192 | 0.0544 |
MP | Ba2H2Pd(S5O17)2 | data_[Ba2H2Pd1S10O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.1447]
_cell_length_b [9.4978]
_cell_length_c [9.6329]
_cell_angle_alpha [119.2855]
_cell_angle_beta [96.6847]
_cell_angle_gamma [91.9991]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2H2Pd(S5O17)2]
_chemical_formula_sum '[Ba2 H2 Pd1 S10 O34]'
_cell_volume [720.6823]
_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 2 0.2627 0.7905 0.0868 1
H H1 2 0.4237 0.5926 0.4333 1
Pd Pd2 1 0.0000 0.5000 0.5000 1
S S3 2 0.0726 0.3291 0.7082 1
S S4 2 0.1338 0.2433 0.2073 1
S S5 2 0.2991 0.0934 0.5951 1
S S6 2 0.3574 0.8813 0.7290 1
S S7 2 0.3872 0.4246 0.1757 1
O O8 2 0.0071 0.7352 0.2112 1
O O9 2 0.0205 0.2744 0.1119 1
O O10 2 0.0321 0.6503 0.4096 1
O O11 2 0.1338 0.0811 0.1825 1
O O12 2 0.1505 0.1671 0.5693 1
O O13 2 0.1635 0.3717 0.3816 1
O O14 2 0.1908 0.4570 0.8016 1
O O15 2 0.2419 0.0055 0.6860 1
O O16 2 0.2676 0.8501 0.8268 1
O O17 2 0.2875 0.5330 0.1628 1
O O18 2 0.2948 0.2604 0.1461 1
O O19 2 0.3175 0.9759 0.4339 1
O O20 2 0.3633 0.7444 0.5712 1
O O21 2 0.4167 0.2175 0.6964 1
O O22 2 0.4698 0.4977 0.3493 1
O O23 2 0.4914 0.3586 0.0666 1
O O24 2 0.4947 0.9844 0.8115 1
] | 1.587 | 0.0 | 0.4054 | 0.0 |
MP | SbCl5 | data_[Sb8Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1384]
_cell_length_b [12.9349]
_cell_length_c [13.4443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbCl5]
_chemical_formula_sum '[Sb8 Cl40]'
_cell_volume [1665.2899]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1939 0.6272 0.2045 1
Sb Sb1 4 0.3839 0.1308 0.1890 1
Cl Cl2 4 0.0360 0.7398 0.0883 1
Cl Cl3 4 0.0430 0.5091 0.2438 1
Cl Cl4 4 0.2115 0.7313 0.3521 1
Cl Cl5 4 0.2192 0.5248 0.0673 1
Cl Cl6 4 0.2271 0.0174 0.0724 1
Cl Cl7 4 0.2309 0.2471 0.2282 1
Cl Cl8 4 0.4015 0.0261 0.3364 1
Cl Cl9 4 0.4044 0.7361 0.1868 1
Cl Cl10 4 0.4062 0.2344 0.0512 1
Cl Cl11 4 0.4074 0.5228 0.3299 1
] | 1.537 | 0.0 | 0.3987 | 0.0 |
MP | Li9Mn7O16 | data_[Li9Mn7O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.2771]
_cell_length_b [11.4764]
_cell_length_c [5.3378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li9Mn7O16]
_chemical_formula_sum '[Li9 Mn7 O16]'
_cell_volume [296.4138]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.1213 0.5000 1
Li Li1 2 0.5000 0.2482 0.0000 1
Li Li2 2 0.5000 0.3759 0.5000 1
Li Li3 1 0.0000 0.0000 0.5000 1
Li Li4 1 0.5000 0.0000 0.0000 1
Li Li5 1 0.5000 0.5000 0.0000 1
Mn Mn6 2 0.0000 0.1234 0.0000 1
Mn Mn7 2 0.0000 0.2470 0.5000 1
Mn Mn8 2 0.0000 0.3738 0.0000 1
Mn Mn9 1 0.0000 0.5000 0.5000 1
O O10 4 0.2083 0.1298 0.7646 1
O O11 4 0.2328 0.3748 0.7242 1
O O12 4 0.2353 0.2473 0.2256 1
O O13 2 0.2346 0.5000 0.2213 1
O O14 2 0.2364 0.0000 0.2197 1
] | 0.893 | 0.026 | 0.2947 | 0.0325 |
MP | ZnCrFeO4 | data_[Zn4Cr4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.0128]
_cell_length_b [6.0384]
_cell_length_c [8.5055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [ZnCrFeO4]
_chemical_formula_sum '[Zn4 Cr4 Fe4 O16]'
_cell_volume [308.8138]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.2500 0.8726 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.2500 0.2500 0.2500 1
O O3 8 0.0000 0.0213 0.2621 1
O O4 8 0.2269 0.2500 0.4900 1
] | 1.323 | 0.0 | 0.3682 | 0.0 |
MP | NbP4Se3Cl5 | data_[Nb8P32Se24Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.7547]
_cell_length_b [19.4262]
_cell_length_c [13.6905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NbP4Se3Cl5]
_chemical_formula_sum '[Nb8 P32 Se24 Cl40]'
_cell_volume [3392.1715]
_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
[
Nb Nb0 8 0.1641 0.7391 0.5730 1
P P1 8 0.0190 0.5982 0.8051 1
P P2 8 0.0730 0.0701 0.8301 1
P P3 8 0.0913 0.6086 0.6570 1
P P4 8 0.1053 0.0610 0.2199 1
Se Se5 8 0.0564 0.5446 0.3476 1
Se Se6 8 0.0843 0.0021 0.3624 1
Se Se7 8 0.1985 0.5179 0.6337 1
Cl Cl8 8 0.0269 0.7203 0.1717 1
Cl Cl9 8 0.0394 0.7141 0.4523 1
Cl Cl10 8 0.2183 0.1655 0.4916 1
Cl Cl11 8 0.2239 0.6581 0.0122 1
Cl Cl12 8 0.2297 0.2328 0.7125 1
] | 1.444 | 0.006 | 0.3858 | 0.0101 |
MP | Na2CoP2O7 | data_[Na8Co4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [Imma]
_cell_length_a [8.1548]
_cell_length_b [13.8849]
_cell_length_c [6.5264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na2CoP2O7]
_chemical_formula_sum '[Na8 Co4 P8 O28]'
_cell_volume [738.9663]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.0081 0.2500 1
Co Co1 4 0.2500 0.2500 0.2500 1
P P2 8 0.0000 0.1469 0.9388 1
O O3 16 0.1582 0.1452 0.0723 1
O O4 8 0.0000 0.0694 0.7768 1
O O5 4 0.0000 0.2500 0.8196 1
] | 1.242 | 0.056 | 0.3557 | 0.0594 |
MP | Ba3Sr4B3O9F5 | data_[Ba6Sr8B6O18F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.8992]
_cell_length_b [10.8992]
_cell_length_c [7.0802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ba3Sr4B3O9F5]
_chemical_formula_sum '[Ba6 Sr8 B6 O18 F10]'
_cell_volume [728.3907]
_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 6 0.1379 0.2758 0.9942 1
Sr Sr1 6 0.0698 0.5349 0.3371 1
Sr Sr2 2 0.3333 0.6667 0.7660 1
B B3 6 0.1877 0.3754 0.5563 1
O O4 12 0.0911 0.4019 0.6492 1
O O5 6 0.1611 0.3223 0.3734 1
F F6 6 0.1550 0.5775 0.0126 1
F F7 2 0.0000 0.0000 0.1270 1
F F8 2 0.3333 0.6667 0.4143 1
] | 4.353 | 0.017 | 0.6386 | 0.0232 |
MP | Li5CuHO4 | data_[Li40Cu8H8O32]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8090]
_cell_length_b [8.7979]
_cell_length_c [10.7935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li5CuHO4]
_chemical_formula_sum '[Li40 Cu8 H8 O32]'
_cell_volume [836.5082]
_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 8 0.0284 0.0853 0.2007 1
Li Li1 8 0.0739 0.0702 0.5731 1
Li Li2 8 0.1146 0.5675 0.0132 1
Li Li3 8 0.2092 0.5752 0.3423 1
Li Li4 4 0.0724 0.7500 0.5537 1
Li Li5 4 0.1162 0.2500 0.0123 1
Cu Cu6 4 0.0157 0.2500 0.7818 1
Cu Cu7 4 0.2135 0.2500 0.3785 1
H H8 8 0.1850 0.5967 0.6793 1
O O9 8 0.0669 0.0914 0.3843 1
O O10 8 0.0757 0.0872 0.8850 1
O O11 8 0.2366 0.0550 0.1244 1
O O12 4 0.0657 0.7500 0.3755 1
O O13 4 0.0791 0.7500 0.8933 1
] | 0.357 | 0.078 | 0.1634 | 0.0768 |
MP | Zn(AgO2)2 | data_[Zn8Ag16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.0786]
_cell_length_b [11.0673]
_cell_length_c [11.6416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Zn(AgO2)2]
_chemical_formula_sum '[Zn8 Ag16 O32]'
_cell_volume [783.1713]
_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
[
Zn Zn0 8 0.0000 0.0000 0.5000 1
Ag Ag1 16 0.0000 0.0000 0.1332 1
O O2 32 0.0667 0.1803 0.8735 1
] | 0.239 | 0.089 | 0.1231 | 0.0849 |
MP | SrCl2 | data_[Sr4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0472]
_cell_length_b [7.0472]
_cell_length_c [7.0472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrCl2]
_chemical_formula_sum '[Sr4 Cl8]'
_cell_volume [349.9892]
_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 0.0000 0.0000 1
Cl Cl1 8 0.2500 0.2500 0.2500 1
] | 5.567 | 0.0 | 0.7001 | 0.0 |
MP | Si7Tc4 | data_[Si28Tc16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P-4c2]
_cell_length_a [5.7702]
_cell_length_b [5.7702]
_cell_length_c [18.1789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [116]
_chemical_formula_structural [Si7Tc4]
_chemical_formula_sum '[Si28 Tc16]'
_cell_volume [605.2707]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.1507 0.1937 0.1144 1
Si Si1 8 0.1530 0.3280 0.8165 1
Si Si2 8 0.2286 0.3485 0.5396 1
Tc Tc3 4 0.0000 0.5000 0.1925 1
Tc Tc4 4 0.0000 0.5000 0.4352 1
Si Si5 4 0.3402 0.3402 0.2500 1
Tc Tc6 4 0.5000 0.5000 0.1304 1
Tc Tc7 2 0.0000 0.0000 0.0000 1
Tc Tc8 2 0.0000 0.0000 0.2500 1
] | 1.065 | 0.0 | 0.3264 | 0.0 |
MP | La13Hg58 | data_[La26Hg116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [16.3677]
_cell_length_b [16.3677]
_cell_length_c [15.8330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [La13Hg58]
_chemical_formula_sum '[La26 Hg116]'
_cell_volume [3673.4049]
_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 12 0.2058 0.4116 0.0542 1
La La1 6 0.0879 0.5439 0.7500 1
La La2 6 0.1257 0.2515 0.7500 1
La La3 2 0.0000 0.0000 0.0000 1
Hg Hg4 24 0.0371 0.3632 0.6030 1
Hg Hg5 12 0.0000 0.1985 0.0000 1
Hg Hg6 12 0.0789 0.3543 0.2500 1
Hg Hg7 12 0.0934 0.1868 0.1567 1
Hg Hg8 12 0.1199 0.5599 0.1481 1
Hg Hg9 12 0.2017 0.6009 0.5573 1
Hg Hg10 12 0.2321 0.7679 0.6584 1
Hg Hg11 6 0.0000 0.5000 0.0000 1
Hg Hg12 6 0.2670 0.5341 0.2500 1
Hg Hg13 4 0.3333 0.6667 0.4077 1
Hg Hg14 2 0.0000 0.0000 0.2500 1
Hg Hg15 2 0.3333 0.6667 0.7500 1
] | 0.086 | 0.034 | 0.0574 | 0.0402 |
MP | CsAgCl2 | data_[Cs2Ag2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.1359]
_cell_length_b [5.1359]
_cell_length_c [10.0052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [CsAgCl2]
_chemical_formula_sum '[Cs2 Ag2 Cl4]'
_cell_volume [263.9079]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5000 0.2989 1
Ag Ag1 2 0.0000 0.5000 0.9014 1
Cl Cl2 2 0.0000 0.0000 0.0000 1
Cl Cl3 2 0.0000 0.5000 0.6467 1
] | 2.201 | 0.0 | 0.4765 | 0.0 |
MP | K2W2O5 | data_[K4W4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8230]
_cell_length_b [5.8325]
_cell_length_c [8.9826]
_cell_angle_alpha [108.8569]
_cell_angle_beta [108.6675]
_cell_angle_gamma [90.3787]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2W2O5]
_chemical_formula_sum '[K4 W4 O10]'
_cell_volume [271.4418]
_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 1 0.1191 0.6421 0.2444 1
K K1 1 0.3754 0.8982 0.7563 1
K K2 1 0.6319 0.1368 0.2440 1
K K3 1 0.8906 0.3951 0.7568 1
W W4 1 0.2780 0.2778 0.5003 1
W W5 1 0.5000 0.5181 0.0014 1
W W6 1 0.7694 0.7600 0.4999 1
W W7 1 0.9987 0.0177 0.9996 1
O O8 1 0.1555 0.1503 0.2610 1
O O9 1 0.2291 0.7780 0.9894 1
O O10 1 0.2462 0.2637 0.9908 1
O O11 1 0.3991 0.3835 0.7391 1
O O12 1 0.5967 0.6507 0.2611 1
O O13 1 0.7527 0.7706 0.0091 1
O O14 1 0.7696 0.2585 0.0109 1
O O15 1 0.8382 0.8869 0.7388 1
O O16 1 0.9735 0.5088 0.4959 1
O O17 1 0.9764 0.0164 0.5011 1
] | 0.277 | 0.305 | 0.1368 | 0.2112 |
MP | V3Fe2CuO12 | data_[V6Fe4Cu2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7012]
_cell_length_b [8.2375]
_cell_length_c [9.9873]
_cell_angle_alpha [107.1419]
_cell_angle_beta [102.6657]
_cell_angle_gamma [102.2465]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V3Fe2CuO12]
_chemical_formula_sum '[V6 Fe4 Cu2 O24]'
_cell_volume [490.8327]
_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
[
V V0 2 0.1199 0.6017 0.8332 1
V V1 2 0.2292 0.1677 0.7647 1
V V2 2 0.4099 0.2250 0.3786 1
Fe Fe3 2 0.0478 0.7054 0.5154 1
Fe Fe4 2 0.3775 0.4380 0.1059 1
Cu Cu5 2 0.2513 0.7644 0.2655 1
O O6 2 0.0003 0.7692 0.3242 1
O O7 2 0.0800 0.5613 0.6425 1
O O8 2 0.1319 0.5181 0.1524 1
O O9 2 0.1593 0.8102 0.9229 1
O O10 2 0.1791 0.9476 0.6745 1
O O11 2 0.2275 0.2053 0.9413 1
O O12 2 0.2350 0.2817 0.4763 1
O O13 2 0.3221 0.9968 0.2815 1
O O14 2 0.3357 0.5313 0.9207 1
O O15 2 0.3386 0.7214 0.4932 1
O O16 2 0.4255 0.3375 0.2564 1
O O17 2 0.4944 0.2826 0.7675 1
] | 0.42 | 0.05 | 0.1826 | 0.0544 |
MP | CuH8C2(N6Cl)2 | data_[Cu2H16C4N24Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7096]
_cell_length_b [6.8105]
_cell_length_c [12.3219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH8C2(N6Cl)2]
_chemical_formula_sum '[Cu2 H16 C4 N24 Cl4]'
_cell_volume [560.3500]
_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 0.0000 0.0000 1
H H1 4 0.1130 0.6671 0.1559 1
H H2 4 0.2049 0.6429 0.2928 1
H H3 4 0.2847 0.1312 0.4584 1
H H4 4 0.4009 0.1670 0.9193 1
C C5 4 0.0964 0.1310 0.2351 1
N N6 4 0.0886 0.6275 0.2338 1
N N7 4 0.1563 0.0809 0.1375 1
N N8 4 0.2657 0.1763 0.2996 1
N N9 4 0.2742 0.2482 0.4053 1
N N10 4 0.3593 0.0998 0.1449 1
N N11 4 0.4279 0.1540 0.2415 1
Cl Cl12 4 0.2128 0.7303 0.9866 1
] | 0.638 | 0.173 | 0.2399 | 0.1403 |
MP | Na2Zr(WO4)3 | data_[Na8Zr4W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1]
_cell_length_a [5.1111]
_cell_length_b [5.1111]
_cell_length_c [38.3450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [80]
_chemical_formula_structural [Na2Zr(WO4)3]
_chemical_formula_sum '[Na8 Zr4 W12 O48]'
_cell_volume [1001.7030]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0143 1
Na Na1 4 0.0000 0.0000 0.8232 1
Zr Zr2 4 0.0000 0.0000 0.1777 1
W W3 4 0.0000 0.0000 0.3454 1
W W4 4 0.0000 0.0000 0.4954 1
W W5 4 0.0000 0.0000 0.6512 1
O O6 8 0.1305 0.2374 0.3165 1
O O7 8 0.1341 0.7489 0.7723 1
O O8 8 0.1489 0.2744 0.4704 1
O O9 8 0.1748 0.7295 0.9313 1
O O10 8 0.1813 0.8090 0.6114 1
O O11 8 0.1979 0.2377 0.3947 1
] | 2.871 | 0.041 | 0.5378 | 0.0465 |
MP | K2FePH5(CO5)2 | data_[K16Fe8P8H40C16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.4854]
_cell_length_b [15.7683]
_cell_length_c [11.9155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K2FePH5(CO5)2]
_chemical_formula_sum '[K16 Fe8 P8 H40 C16 O80]'
_cell_volume [1970.0725]
_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
[
K K0 8 0.1720 0.1154 0.3327 1
K K1 8 0.1996 0.1312 0.8325 1
Fe Fe2 8 0.1042 0.7387 0.5828 1
P P3 8 0.1555 0.5232 0.5941 1
H H4 8 0.0328 0.5403 0.4017 1
H H5 8 0.0442 0.5824 0.7771 1
H H6 8 0.0664 0.0420 0.6462 1
H H7 8 0.0668 0.6038 0.9819 1
H H8 8 0.1439 0.5820 0.0960 1
C C9 8 0.0226 0.7347 0.3442 1
C C10 8 0.1027 0.2405 0.0865 1
O O11 8 0.0109 0.7371 0.2388 1
O O12 8 0.0215 0.5663 0.8554 1
O O13 8 0.0547 0.0486 0.1342 1
O O14 8 0.0894 0.6259 0.0578 1
O O15 8 0.0921 0.2388 0.9804 1
O O16 8 0.1007 0.6089 0.6385 1
O O17 8 0.1265 0.7297 0.3992 1
O O18 8 0.1681 0.5204 0.4658 1
O O19 8 0.2062 0.2486 0.1409 1
O O20 8 0.2205 0.5002 0.1572 1
] | 2.525 | 0.126 | 0.5079 | 0.1107 |
MP | Na5Ca2Al(PO4)4 | data_[Na20Ca8Al4P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.2155]
_cell_length_b [14.0994]
_cell_length_c [10.6214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na5Ca2Al(PO4)4]
_chemical_formula_sum '[Na20 Ca8 Al4 P16 O64]'
_cell_volume [1464.2119]
_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 0.0649 0.1777 0.7751 1
Na Na1 4 0.2581 0.4858 0.1178 1
Na Na2 4 0.2750 0.0062 0.6294 1
Na Na3 4 0.4446 0.3710 0.4868 1
Na Na4 4 0.4500 0.1293 0.4427 1
Ca Ca5 4 0.4072 0.3928 0.9288 1
Ca Ca6 4 0.4414 0.1100 0.9700 1
Al Al7 4 0.1672 0.2409 0.3330 1
P P8 4 0.0987 0.0306 0.2842 1
P P9 4 0.0988 0.4556 0.2904 1
P P10 4 0.2201 0.2520 0.6310 1
P P11 4 0.2586 0.2441 0.1048 1
O O12 4 0.0114 0.4985 0.8492 1
O O13 4 0.0115 0.0126 0.8463 1
O O14 4 0.0494 0.4822 0.1323 1
O O15 4 0.0552 0.0115 0.6337 1
O O16 4 0.0607 0.1410 0.2615 1
O O17 4 0.0613 0.2386 0.5412 1
O O18 4 0.0733 0.3454 0.2950 1
O O19 4 0.1030 0.2430 0.0008 1
O O20 4 0.2526 0.3548 0.6861 1
O O21 4 0.2535 0.4766 0.3873 1
O O22 4 0.2539 0.0204 0.3859 1
O O23 4 0.2781 0.2322 0.5230 1
O O24 4 0.2794 0.1799 0.7553 1
O O25 4 0.2860 0.2483 0.2686 1
O O26 4 0.3273 0.3338 0.0850 1
O O27 4 0.3278 0.1529 0.0935 1
] | 4.81 | 0.0 | 0.6634 | 0.0 |
MP | SbP2O7 | data_[Sb8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.1639]
_cell_length_b [16.4739]
_cell_length_c [8.1840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SbP2O7]
_chemical_formula_sum '[Sb8 P16 O56]'
_cell_volume [1100.6770]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0166 0.3681 0.7257 1
Sb Sb1 4 0.0171 0.1218 0.2481 1
P P2 4 0.0742 0.9298 0.3658 1
P P3 4 0.1079 0.6872 0.6235 1
P P4 4 0.1114 0.1720 0.6292 1
P P5 4 0.1234 0.4082 0.3444 1
O O6 4 0.0079 0.1729 0.4687 1
O O7 4 0.0308 0.4845 0.3751 1
O O8 4 0.0321 0.0738 0.0246 1
O O9 4 0.0486 0.3592 0.1874 1
O O10 4 0.0546 0.0907 0.7235 1
O O11 4 0.0610 0.2429 0.7377 1
O O12 4 0.0769 0.7791 0.6482 1
O O13 4 0.1198 0.0204 0.3346 1
O O14 4 0.1326 0.6671 0.4462 1
O O15 4 0.1347 0.3471 0.4844 1
O O16 4 0.2001 0.9285 0.7759 1
O O17 4 0.2077 0.6620 0.0952 1
O O18 4 0.2209 0.8758 0.3619 1
O O19 4 0.2446 0.1640 0.2331 1
] | 1.944 | 0.0 | 0.4489 | 0.0 |
MP | Na3ScCl6 | data_[Na6Sc2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7884]
_cell_length_b [7.2156]
_cell_length_c [12.0313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7969]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3ScCl6]
_chemical_formula_sum '[Na6 Sc2 Cl12]'
_cell_volume [489.7360]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2840 0.0794 0.7576 1
Na Na1 2 0.5000 0.0000 0.5000 1
Sc Sc2 2 0.0000 0.0000 0.0000 1
Cl Cl3 4 0.1015 0.0546 0.2336 1
Cl Cl4 4 0.2386 0.7052 0.0740 1
Cl Cl5 4 0.3636 0.1756 0.0607 1
] | 3.982 | 0.0 | 0.6166 | 0.0 |
MP | Ba2TaFeO6 | data_[Ba8Ta4Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [Fm-3m]
_cell_length_a [8.2022]
_cell_length_b [8.2022]
_cell_length_c [8.2022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2TaFeO6]
_chemical_formula_sum '[Ba8 Ta4 Fe4 O24]'
_cell_volume [551.8030]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Ta Ta1 4 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2540 1
] | 1.862 | 0.0 | 0.4395 | 0.0 |
MP | Cd(CO)6 | data_[Cd4C24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3563]
_cell_length_b [16.9711]
_cell_length_c [27.1691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd(CO)6]
_chemical_formula_sum '[Cd4 C24 O24]'
_cell_volume [4292.8760]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2500 0.2500 0.0000 1
C C1 8 0.0527 0.3870 0.9998 1
C C2 8 0.1887 0.3673 0.9997 1
C C3 8 0.2300 0.7903 0.7541 1
O O4 8 0.0659 0.4120 0.5002 1
O O5 8 0.0664 0.1108 0.7513 1
O O6 8 0.1926 0.3404 0.7337 1
] | 0.021 | 1.512 | 0.019 | 0.5702 |
MP | NbAlFe2 | data_[Nb4Al4Fe8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9379]
_cell_length_b [5.9379]
_cell_length_c [5.9379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NbAlFe2]
_chemical_formula_sum '[Nb4 Al4 Fe8]'
_cell_volume [209.3581]
_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
[
Nb Nb0 4 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.5000 1
Fe Fe2 8 0.2500 0.2500 0.2500 1
] | 0.321 | 0.0 | 0.1518 | 0.0 |
MP | KZnB(H2Cl)2 | data_[K2Zn2B2H8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8798]
_cell_length_b [6.1854]
_cell_length_c [8.0458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KZnB(H2Cl)2]
_chemical_formula_sum '[K2 Zn2 B2 H8 Cl4]'
_cell_volume [335.6751]
_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 0.4915 0.7500 0.7462 1
Zn Zn1 2 0.0268 0.7500 0.3381 1
B B2 2 0.1963 0.2500 0.8983 1
H H3 4 0.1311 0.0794 0.8227 1
H H4 2 0.1407 0.2500 0.0325 1
H H5 2 0.3713 0.2500 0.8977 1
Cl Cl6 2 0.0379 0.2500 0.3985 1
Cl Cl7 2 0.3522 0.7500 0.3358 1
] | 4.885 | 0.016 | 0.6673 | 0.0221 |
MP | LiAlPdF6 | data_[Li2Al2Pd2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.0746]
_cell_length_b [5.0746]
_cell_length_c [9.2464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [LiAlPdF6]
_chemical_formula_sum '[Li2 Al2 Pd2 F12]'
_cell_volume [206.2122]
_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
Al Al1 2 0.3333 0.6667 0.7500 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
F F3 12 0.0293 0.3725 0.8609 1
] | 1.056 | 0.02 | 0.3249 | 0.0264 |
MP | Li3CuF6 | data_[Li12Cu4F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.7566]
_cell_length_b [8.4338]
_cell_length_c [5.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3CuF6]
_chemical_formula_sum '[Li12 Cu4 F24]'
_cell_volume [412.8956]
_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 0.1058 0.5469 0.9949 1
Li Li1 4 0.1254 0.1463 0.5081 1
Li Li2 4 0.1464 0.9506 0.0026 1
Cu Cu3 4 0.1280 0.7603 0.5000 1
F F4 4 0.0104 0.9153 0.3224 1
F F5 4 0.0225 0.7533 0.8226 1
F F6 4 0.0260 0.5923 0.3419 1
F F7 4 0.2262 0.9404 0.6465 1
F F8 4 0.2384 0.7694 0.1850 1
F F9 4 0.2468 0.6122 0.6833 1
] | 1.098 | 0.0 | 0.3321 | 0.0 |
MP | Li4Mn5V3O16 | data_[Li4Mn5V3O16]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7983]
_cell_length_b [5.9642]
_cell_length_c [9.6562]
_cell_angle_alpha [89.8152]
_cell_angle_beta [88.6492]
_cell_angle_gamma [61.6426]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn5V3O16]
_chemical_formula_sum '[Li4 Mn5 V3 O16]'
_cell_volume [293.7679]
_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 0.3386 0.3335 0.6032 1
Li Li1 1 0.6710 0.6640 0.1044 1
Li Li2 1 0.9860 0.0283 0.0057 1
Li Li3 1 0.9972 0.9785 0.5053 1
Mn Mn4 1 0.1708 0.6429 0.2857 1
Mn Mn5 1 0.3260 0.3538 0.0128 1
Mn Mn6 1 0.6691 0.1560 0.2862 1
Mn Mn7 1 0.6734 0.6495 0.5127 1
Mn Mn8 1 0.8302 0.8458 0.7877 1
V V9 1 0.1857 0.1379 0.2873 1
V V10 1 0.3340 0.8535 0.7871 1
V V11 1 0.8284 0.3552 0.7848 1
O O12 1 0.0112 0.9684 0.1908 1
O O13 1 0.0443 0.4651 0.1634 1
O O14 1 0.1564 0.7117 0.8949 1
O O15 1 0.1605 0.1851 0.8958 1
O O16 1 0.3246 0.8198 0.3964 1
O O17 1 0.3305 0.3297 0.3911 1
O O18 1 0.4709 0.4864 0.1565 1
O O19 1 0.4815 0.0223 0.1731 1
O O20 1 0.5113 0.5325 0.6614 1
O O21 1 0.5131 0.9717 0.6686 1
O O22 1 0.6609 0.2121 0.9021 1
O O23 1 0.6628 0.6828 0.8940 1
O O24 1 0.8473 0.8033 0.4016 1
O O25 1 0.8569 0.2931 0.3920 1
O O26 1 0.9640 0.5017 0.6579 1
O O27 1 0.9939 0.0152 0.6900 1
] | 0.621 | 0.064 | 0.2359 | 0.0659 |
MP | CrAgSnSe4 | data_[Cr4Ag4Sn4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.7928]
_cell_length_b [7.9619]
_cell_length_c [11.0980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CrAgSnSe4]
_chemical_formula_sum '[Cr4 Ag4 Sn4 Se16]'
_cell_volume [688.5880]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.2500 0.2500 0.2500 1
Ag Ag1 4 0.0000 0.2500 0.6325 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
Se Se3 8 0.0000 0.0359 0.2469 1
Se Se4 8 0.2418 0.2500 0.0201 1
] | 0.004 | 0.0 | 0.0051 | 0.0 |
MP | CaMg14NiO16 | data_[Ca1Mg14Ni1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5920]
_cell_length_b [8.5920]
_cell_length_c [4.3218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaMg14NiO16]
_chemical_formula_sum '[Ca1 Mg14 Ni1 O16]'
_cell_volume [319.0466]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.2563 0.5000 1
Mg Mg2 4 0.2519 0.5000 0.5000 1
Mg Mg3 4 0.2542 0.2542 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Ni Ni5 1 0.5000 0.5000 0.0000 1
O O6 4 0.0000 0.2639 0.0000 1
O O7 4 0.2507 0.2507 0.5000 1
O O8 4 0.2521 0.5000 0.0000 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
] | 3.585 | 0.033 | 0.591 | 0.0392 |
MP | Cs6Bi4O9 | data_[Cs12Bi8O18]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3521]
_cell_length_b [10.1976]
_cell_length_c [12.4882]
_cell_angle_alpha [104.0430]
_cell_angle_beta [93.6897]
_cell_angle_gamma [92.2421]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs6Bi4O9]
_chemical_formula_sum '[Cs12 Bi8 O18]'
_cell_volume [1028.0591]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0653 0.7506 0.2502 1
Cs Cs1 2 0.1177 0.9609 0.8632 1
Cs Cs2 2 0.1474 0.1488 0.4468 1
Cs Cs3 2 0.3777 0.6363 0.9428 1
Cs Cs4 2 0.3809 0.4495 0.3613 1
Cs Cs5 2 0.4409 0.2373 0.7409 1
Bi Bi6 2 0.1140 0.5440 0.6296 1
Bi Bi7 2 0.1402 0.3563 0.0719 1
Bi Bi8 2 0.3357 0.8355 0.5874 1
Bi Bi9 2 0.3856 0.0682 0.1478 1
O O10 2 0.1034 0.6213 0.4856 1
O O11 2 0.1870 0.9926 0.6308 1
O O12 2 0.2092 0.2192 0.1769 1
O O13 2 0.2315 0.8993 0.1033 1
O O14 2 0.2561 0.2773 0.9314 1
O O15 2 0.2883 0.4055 0.6000 1
O O16 2 0.2912 0.5250 0.1440 1
O O17 2 0.2917 0.7272 0.7087 1
O O18 2 0.4396 0.0638 0.3164 1
] | 2.375 | 0.013 | 0.4938 | 0.0188 |
MP | Dy(ClO2)3 | data_[Dy2Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.5737]
_cell_length_b [7.1808]
_cell_length_c [10.9079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Dy(ClO2)3]
_chemical_formula_sum '[Dy2 Cl6 O12]'
_cell_volume [418.3504]
_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
[
Dy Dy0 2 0.5000 0.2563 0.7500 1
Cl Cl1 4 0.2931 0.3409 0.0464 1
Cl Cl2 2 0.0000 0.0730 0.2500 1
O O3 4 0.1759 0.0476 0.6937 1
O O4 4 0.2524 0.4923 0.6497 1
O O5 4 0.3929 0.2259 0.9360 1
] | 0.042 | 0.418 | 0.0329 | 0.2625 |
MP | BaNa2Mg(PO4)2 | data_[Ba1Na2Mg1P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.3729]
_cell_length_b [5.3729]
_cell_length_c [7.0424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaNa2Mg(PO4)2]
_chemical_formula_sum '[Ba1 Na2 Mg1 P2 O8]'
_cell_volume [176.0629]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Na Na1 2 0.3333 0.6667 0.8214 1
Mg Mg2 1 0.0000 0.0000 0.0000 1
P P3 2 0.3333 0.6667 0.2574 1
O O4 6 0.1288 0.3578 0.1788 1
O O5 2 0.3333 0.6667 0.4756 1
] | 5.041 | 0.0 | 0.6752 | 0.0 |
MP | BiSb3F20 | data_[Bi2Sb6F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.2149]
_cell_length_b [14.8316]
_cell_length_c [5.6209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BiSb3F20]
_chemical_formula_sum '[Bi2 Sb6 F40]'
_cell_volume [851.0630]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.0000 0.7953 0.0000 1
Sb Sb1 4 0.2488 0.5010 0.2422 1
Sb Sb2 2 0.0000 0.1989 0.0000 1
F F3 4 0.0963 0.1832 0.2870 1
F F4 4 0.1029 0.8160 0.3048 1
F F5 4 0.1153 0.0932 0.8831 1
F F6 4 0.1179 0.2808 0.8686 1
F F7 4 0.1187 0.9118 0.8815 1
F F8 4 0.1281 0.7114 0.8537 1
F F9 4 0.1406 0.0016 0.4845 1
F F10 4 0.1443 0.4046 0.3410 1
F F11 4 0.1444 0.5977 0.3402 1
F F12 4 0.1808 0.5016 0.9271 1
] | 2.169 | 0.0 | 0.4732 | 0.0 |
MP | CeSe2 | data_[Ce4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2684]
_cell_length_b [4.5654]
_cell_length_c [13.9749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5521]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce4 Se8]'
_cell_volume [455.8936]
_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
[
Ce Ce0 2 0.1651 0.5000 0.3376 1
Ce Ce1 2 0.4454 0.0000 0.8016 1
Se Se2 2 0.0522 0.0000 0.7583 1
Se Se3 2 0.3343 0.5000 0.1647 1
Se Se4 2 0.4158 0.0000 0.3793 1
Se Se5 1 0.0000 0.5000 0.5000 1
Se Se6 1 0.5000 0.0000 0.0000 1
] | 0.524 | 0.273 | 0.2114 | 0.1953 |
MP | K2ZnSiO4 | data_[K16Zn8Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.0686]
_cell_length_b [5.5005]
_cell_length_c [15.7967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [K2ZnSiO4]
_chemical_formula_sum '[K16 Zn8 Si8 O32]'
_cell_volume [961.7464]
_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
[
K K0 4 0.0138 0.0047 0.9388 1
K K1 4 0.0144 0.5016 0.5620 1
K K2 4 0.2355 0.0499 0.3146 1
K K3 4 0.2382 0.5475 0.1838 1
Zn Zn4 4 0.0079 0.0076 0.6887 1
Zn Zn5 4 0.2409 0.5345 0.4362 1
Si Si6 4 0.0075 0.5097 0.8109 1
Si Si7 4 0.2359 0.0320 0.0644 1
O O8 4 0.0132 0.7820 0.2897 1
O O9 4 0.0220 0.3330 0.2238 1
O O10 4 0.0840 0.4132 0.3896 1
O O11 4 0.1079 0.9067 0.0974 1
O O12 4 0.1487 0.5708 0.8392 1
O O13 4 0.1737 0.0683 0.6466 1
O O14 4 0.2035 0.3009 0.0229 1
O O15 4 0.2043 0.8516 0.4916 1
] | 3.704 | 0.0 | 0.5989 | 0.0 |
MP | CaAl2Si3(HO3)4 | data_[Ca4Al8Si12H16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.5797]
_cell_length_b [18.3671]
_cell_length_c [10.0422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaAl2Si3(HO3)4]
_chemical_formula_sum '[Ca4 Al8 Si12 H16 O48]'
_cell_volume [1147.1939]
_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 0.0253 0.1445 0.0699 1
Al Al1 4 0.0905 0.3385 0.1987 1
Al Al2 4 0.4110 0.0825 0.3369 1
Si Si3 4 0.2192 0.2216 0.4356 1
Si Si4 4 0.2932 0.0302 0.5941 1
Si Si5 4 0.3801 0.3734 0.0019 1
H H6 4 0.0267 0.1404 0.7862 1
H H7 4 0.1364 0.4492 0.5550 1
H H8 4 0.2225 0.4111 0.7054 1
H H9 4 0.2716 0.1221 0.8568 1
O O10 4 0.0058 0.2006 0.4772 1
O O11 4 0.0418 0.0561 0.5269 1
O O12 4 0.1460 0.1402 0.8787 1
O O13 4 0.1767 0.3906 0.8616 1
O O14 4 0.2035 0.3033 0.3701 1
O O15 4 0.2429 0.1605 0.3215 1
O O16 4 0.2513 0.4178 0.6145 1
O O17 4 0.2902 0.9497 0.6638 1
O O18 4 0.3092 0.3606 0.1410 1
O O19 4 0.4036 0.0226 0.4708 1
O O20 4 0.4269 0.0886 0.7129 1
O O21 4 0.4341 0.2272 0.5776 1
] | 4.896 | 0.008 | 0.6679 | 0.0128 |
MP | LiUAs(H4O5)2 | data_[Li2U2As2H16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [7.1438]
_cell_length_b [7.1438]
_cell_length_c [9.4411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [LiUAs(H4O5)2]
_chemical_formula_sum '[Li2 U2 As2 H16 O20]'
_cell_volume [481.8171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
U U1 2 0.0000 0.5000 0.8944 1
As As2 2 0.0000 0.0000 0.0000 1
H H3 8 0.0902 0.8298 0.2765 1
H H4 8 0.1425 0.6784 0.3871 1
O O5 8 0.0521 0.1818 0.8874 1
O O6 8 0.0567 0.7851 0.3725 1
O O7 2 0.0000 0.5000 0.0870 1
O O8 2 0.0000 0.5000 0.7023 1
] | 2.541 | 0.001 | 0.5093 | 0.0024 |
MP | Li7V2P7O24 | data_[Li14V4P14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [15.1893]
_cell_length_b [5.2036]
_cell_length_c [11.7361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li7V2P7O24]
_chemical_formula_sum '[Li14 V4 P14 O48]'
_cell_volume [921.0881]
_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 0.0497 0.2604 0.5163 1
Li Li1 4 0.1356 0.2081 0.8835 1
Li Li2 4 0.4087 0.1582 0.0627 1
Li Li3 2 0.5000 0.2884 0.7500 1
V V4 4 0.2785 0.3625 0.6891 1
P P5 4 0.1407 0.1240 0.1579 1
P P6 4 0.2784 0.3888 0.4524 1
P P7 4 0.3916 0.1501 0.3035 1
P P8 2 0.0000 0.4320 0.2500 1
O O9 4 0.0150 0.4234 0.8625 1
O O10 4 0.0802 0.1065 0.0446 1
O O11 4 0.0820 0.2384 0.2555 1
O O12 4 0.1679 0.1344 0.7151 1
O O13 4 0.2037 0.2837 0.5156 1
O O14 4 0.2174 0.3029 0.1523 1
O O15 4 0.2494 0.4084 0.8615 1
O O16 4 0.3145 0.1401 0.3896 1
O O17 4 0.3517 0.4796 0.5458 1
O O18 4 0.3597 0.0323 0.7032 1
O O19 4 0.3965 0.4346 0.2651 1
O O20 4 0.4743 0.0471 0.3732 1
] | 2.594 | 0.062 | 0.5141 | 0.0643 |
MP | Li8Mn7Sn(PO4)12 | data_[Li8Mn7Sn1P12O48]
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
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5702]
_cell_length_b [8.8632]
_cell_length_c [12.0836]
_cell_angle_alpha [89.9320]
_cell_angle_beta [89.8043]
_cell_angle_gamma [88.1996]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8Mn7Sn(PO4)12]
_chemical_formula_sum '[Li8 Mn7 Sn1 P12 O48]'
_cell_volume [917.4133]
_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 0.2145 0.2754 0.8191 1
Li Li1 1 0.2162 0.2196 0.1819 1
Li Li2 1 0.2821 0.7824 0.6819 1
Li Li3 1 0.2828 0.7271 0.3157 1
Li Li4 1 0.7157 0.2765 0.6826 1
Li Li5 1 0.7209 0.2168 0.3167 1
Li Li6 1 0.7818 0.7803 0.8200 1
Li Li7 1 0.7854 0.7277 0.1753 1
Mn Mn8 1 0.2476 0.4623 0.6136 1
Mn Mn9 1 0.2502 0.0354 0.3884 1
Mn Mn10 1 0.2510 0.9650 0.8856 1
Mn Mn11 1 0.2512 0.5377 0.1105 1
Mn Mn12 1 0.7475 0.4614 0.8874 1
Mn Mn13 1 0.7493 0.0357 0.1119 1
Mn Mn14 1 0.7516 0.9649 0.6145 1
Sn Sn15 1 0.7492 0.5392 0.3860 1
P P16 1 0.0393 0.7480 0.5008 1
P P17 1 0.1049 0.8948 0.1420 1
P P18 1 0.1054 0.6044 0.8506 1
P P19 1 0.3888 0.3944 0.3518 1
P P20 1 0.3972 0.1061 0.6477 1
P P21 1 0.4653 0.2545 0.9997 1
P P22 1 0.5331 0.7446 0.0005 1
P P23 1 0.6016 0.6052 0.6547 1
P P24 1 0.6046 0.9005 0.3541 1
P P25 1 0.8950 0.1052 0.8539 1
P P26 1 0.8957 0.3962 0.1440 1
P P27 1 0.9680 0.2502 0.5013 1
O O28 1 0.0600 0.3588 0.5751 1
O O29 1 0.0638 0.1417 0.4275 1
O O30 1 0.0761 0.1053 0.8424 1
O O31 1 0.0770 0.3998 0.1547 1
O O32 1 0.1444 0.6570 0.5859 1
O O33 1 0.1478 0.8307 0.4222 1
O O34 1 0.1507 0.9315 0.0236 1
O O35 1 0.1538 0.5592 0.9698 1
O O36 1 0.1571 0.7605 0.8167 1
O O37 1 0.1603 0.7305 0.1755 1
O O38 1 0.1738 0.0107 0.2213 1
O O39 1 0.1783 0.4792 0.7732 1
O O40 1 0.3188 0.5194 0.2735 1
O O41 1 0.3282 0.9894 0.7293 1
O O42 1 0.3372 0.2380 0.3187 1
O O43 1 0.3407 0.2699 0.6793 1
O O44 1 0.3446 0.4409 0.4711 1
O O45 1 0.3489 0.0624 0.5321 1
O O46 1 0.3572 0.1730 0.9211 1
O O47 1 0.3592 0.3445 0.0854 1
O O48 1 0.4206 0.6026 0.6630 1
O O49 1 0.4236 0.9002 0.3431 1
O O50 1 0.4388 0.8524 0.9261 1
O O51 1 0.4393 0.6382 0.0756 1
O O52 1 0.5592 0.3596 0.9240 1
O O53 1 0.5604 0.1459 0.0737 1
O O54 1 0.5719 0.3942 0.3424 1
O O55 1 0.5787 0.1050 0.6591 1
O O56 1 0.6396 0.8278 0.0793 1
O O57 1 0.6418 0.6538 0.9168 1
O O58 1 0.6512 0.5568 0.5375 1
O O59 1 0.6546 0.7622 0.6854 1
O O60 1 0.6548 0.9354 0.4713 1
O O61 1 0.6593 0.7374 0.3178 1
O O62 1 0.6751 0.0155 0.2734 1
O O63 1 0.6770 0.4807 0.7317 1
O O64 1 0.8224 0.5231 0.2202 1
O O65 1 0.8266 0.9874 0.7740 1
O O66 1 0.8380 0.2687 0.8218 1
O O67 1 0.8437 0.2412 0.1805 1
O O68 1 0.8460 0.0630 0.9706 1
O O69 1 0.8486 0.4367 0.0246 1
O O70 1 0.8596 0.3355 0.4159 1
O O71 1 0.8607 0.1702 0.5823 1
O O72 1 0.9230 0.8953 0.1538 1
O O73 1 0.9236 0.6022 0.8427 1
O O74 1 0.9411 0.8557 0.5738 1
O O75 1 0.9472 0.6394 0.4292 1
] | 0.345 | 0.014 | 0.1596 | 0.0199 |
MP | Ca2CeO4 | data_[Ca8Ce4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.0463]
_cell_length_b [6.1201]
_cell_length_c [11.9447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ca2CeO4]
_chemical_formula_sum '[Ca8 Ce4 O16]'
_cell_volume [442.0077]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0261 0.0515 0.3420 1
Ce Ce1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1112 0.0662 0.8253 1
O O3 8 0.1761 0.1767 0.5377 1
] | 2.26 | 0.065 | 0.4825 | 0.0667 |
MP | Na4Cd2Si3O10 | data_[Na16Cd8Si12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
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 [10.0416]
_cell_length_b [5.9242]
_cell_length_c [17.9061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na4Cd2Si3O10]
_chemical_formula_sum '[Na16 Cd8 Si12 O40]'
_cell_volume [1049.5349]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1735 0.3946 0.7436 1
Na Na1 8 0.2460 0.0706 0.9399 1
Cd Cd2 8 0.0980 0.0981 0.5852 1
Si Si3 8 0.0648 0.3947 0.3983 1
Si Si4 4 0.0000 0.1189 0.2500 1
O O5 8 0.0607 0.1690 0.4522 1
O O6 8 0.0772 0.4639 0.6155 1
O O7 8 0.0897 0.2948 0.3129 1
O O8 8 0.1095 0.0257 0.7132 1
O O9 8 0.1977 0.4483 0.9275 1
] | 2.75 | 0.0 | 0.5277 | 0.0 |
MP | Eu2SiO4 | data_[Eu8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7211]
_cell_length_b [7.1220]
_cell_length_c [11.0380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Eu2SiO4]
_chemical_formula_sum '[Eu8 Si4 O16]'
_cell_volume [398.5138]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.1889 0.1594 0.9246 1
Eu Eu1 4 0.4736 0.5011 0.1981 1
Si Si2 4 0.1602 0.7206 0.9184 1
O O3 4 0.1544 0.2362 0.1832 1
O O4 4 0.2142 0.0055 0.4326 1
O O5 4 0.2451 0.6828 0.5708 1
O O6 4 0.3524 0.6758 0.3628 1
] | 0.289 | 0.0 | 0.141 | 0.0 |
MP | HfPtAu2 | data_[Hf2Pt2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0155]
_cell_length_b [11.5680]
_cell_length_c [16.3487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfPtAu2]
_chemical_formula_sum '[Hf2 Pt2 Au4]'
_cell_volume [1894.1429]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.0000 0.0000 1
Pt Pt1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2487 0.0000 0.0000 1
] | 0.41 | 2.796 | 0.1796 | 0.7668 |
MP | FeH16C4(NCl2)2 | data_[Fe4H64C16N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9892]
_cell_length_b [11.4249]
_cell_length_c [16.0095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH16C4(NCl2)2]
_chemical_formula_sum '[Fe4 H64 C16 N8 Cl16]'
_cell_volume [1333.0362]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2551 0.7038 0.5462 1
H H1 4 0.0021 0.5974 0.6530 1
H H2 4 0.0355 0.5423 0.3796 1
H H3 4 0.1187 0.1080 0.2782 1
H H4 4 0.1591 0.5434 0.8109 1
H H5 4 0.1641 0.0479 0.4884 1
H H6 4 0.1818 0.2267 0.5687 1
H H7 4 0.1871 0.0847 0.7655 1
H H8 4 0.2134 0.5701 0.2874 1
H H9 4 0.2448 0.0240 0.6093 1
H H10 4 0.2605 0.0214 0.2398 1
H H11 4 0.3100 0.0329 0.8804 1
H H12 4 0.3286 0.2261 0.5163 1
H H13 4 0.4038 0.0241 0.5568 1
H H14 4 0.4139 0.6890 0.8411 1
H H15 4 0.4328 0.1838 0.7152 1
H H16 4 0.4641 0.1822 0.1655 1
C C17 4 0.1413 0.0207 0.2569 1
C C18 4 0.1966 0.0151 0.8143 1
C C19 4 0.2774 0.0627 0.5552 1
C C20 4 0.4578 0.2225 0.6587 1
N N21 4 0.0217 0.0145 0.8265 1
N N22 4 0.3032 0.1911 0.5705 1
Cl Cl23 4 0.0706 0.7368 0.8980 1
Cl Cl24 4 0.1004 0.7290 0.1311 1
Cl Cl25 4 0.2696 0.5045 0.5581 1
Cl Cl26 4 0.4590 0.2173 0.4123 1
] | 0.057 | 0.114 | 0.0417 | 0.1026 |
MP | Tl2Au4S3 | data_[Tl4Au8S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.6738]
_cell_length_b [12.4805]
_cell_length_c [4.8851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Tl2Au4S3]
_chemical_formula_sum '[Tl4 Au8 S6]'
_cell_volume [467.8598]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2273 0.5000 0.7467 1
Au Au1 4 0.0000 0.1561 0.5516 1
Au Au2 4 0.2500 0.2500 0.0000 1
S S3 4 0.0000 0.3025 0.2484 1
S S4 2 0.0000 0.0000 0.8185 1
] | 1.139 | 0.0 | 0.3391 | 0.0 |
MP | Rb2CrBrCl3 | data_[Rb8Cr4Br4Cl12]
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
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [7.2432]
_cell_length_b [7.2410]
_cell_length_c [16.5665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Rb2CrBrCl3]
_chemical_formula_sum '[Rb8 Cr4 Br4 Cl12]'
_cell_volume [868.8783]
_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 0.0000 0.0000 0.3606 1
Rb Rb1 4 0.0000 0.0000 0.6361 1
Cr Cr2 4 0.0000 0.0000 0.0035 1
Br Br3 4 0.0000 0.0000 0.8446 1
Cl Cl4 8 0.2398 0.2585 0.5017 1
Cl Cl5 4 0.0000 0.0000 0.1518 1
] | 0.342 | 0.001 | 0.1586 | 0.0024 |
MP | LiVOF3 | data_[Li4V4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [5.5471]
_cell_length_b [5.5471]
_cell_length_c [9.7569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [LiVOF3]
_chemical_formula_sum '[Li4 V4 O4 F12]'
_cell_volume [300.2219]
_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 0.0935 0.8527 0.7527 1
V V1 4 0.1372 0.4156 0.5031 1
O O2 4 0.0790 0.6679 0.5845 1
F F3 4 0.0390 0.8187 0.1202 1
F F4 4 0.1282 0.6020 0.8832 1
F F5 4 0.3150 0.5597 0.3440 1
] | 2.662 | 0.079 | 0.5201 | 0.0775 |
MP | Na3La(AsO4)2 | data_[Na24La8As16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [14.4750]
_cell_length_b [5.6476]
_cell_length_c [19.6988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Na3La(AsO4)2]
_chemical_formula_sum '[Na24 La8 As16 O64]'
_cell_volume [1610.3552]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0331 0.4577 0.3879 1
Na Na1 4 0.0472 0.0163 0.1474 1
Na Na2 4 0.1164 0.5064 0.0522 1
Na Na3 4 0.1380 0.0136 0.3272 1
Na Na4 4 0.2028 0.5300 0.2327 1
Na Na5 4 0.2165 0.9772 0.9942 1
La La6 4 0.1120 0.0694 0.8037 1
La La7 4 0.1365 0.4404 0.5738 1
As As8 4 0.0217 0.5267 0.7237 1
As As9 4 0.0245 0.9663 0.4810 1
As As10 4 0.2265 0.5409 0.8962 1
As As11 4 0.2279 0.9842 0.6529 1
O O12 4 0.0039 0.0145 0.3957 1
O O13 4 0.0086 0.2100 0.2613 1
O O14 4 0.0112 0.4670 0.1396 1
O O15 4 0.0323 0.7034 0.2653 1
O O16 4 0.0342 0.6649 0.4969 1
O O17 4 0.0595 0.9068 0.0303 1
O O18 4 0.1117 0.0462 0.6494 1
O O19 4 0.1227 0.3984 0.8822 1
O O20 4 0.1283 0.1061 0.4975 1
O O21 4 0.1385 0.4759 0.7261 1
O O22 4 0.1897 0.4114 0.3478 1
O O23 4 0.2163 0.2041 0.1081 1
O O24 4 0.2167 0.8400 0.8764 1
O O25 4 0.2402 0.9854 0.2369 1
O O26 4 0.2431 0.7152 0.1179 1
O O27 4 0.2487 0.5318 0.9822 1
] | 3.652 | 0.012 | 0.5955 | 0.0176 |
MP | H5IO6 | data_[H20I4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9491]
_cell_length_b [5.5286]
_cell_length_c [18.6934]
_cell_angle_alpha [88.3722]
_cell_angle_beta [89.2336]
_cell_angle_gamma [68.1511]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H5IO6]
_chemical_formula_sum '[H20 I4 O24]'
_cell_volume [474.5458]
_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 1 0.0517 0.2397 0.6152 1
H H1 1 0.1709 0.8908 0.2697 1
H H2 1 0.2392 0.4066 0.3297 1
H H3 1 0.2552 0.6462 0.7728 1
H H4 1 0.2665 0.0376 0.4841 1
H H5 1 0.3241 0.3709 0.9978 1
H H6 1 0.4509 0.8543 0.6947 1
H H7 1 0.4656 0.2421 0.1100 1
H H8 1 0.5285 0.9009 0.8633 1
H H9 1 0.5890 0.3730 0.4717 1
H H10 1 0.6212 0.7144 0.5578 1
H H11 1 0.6590 0.6304 0.9612 1
H H12 1 0.6745 0.1167 0.2737 1
H H13 1 0.7446 0.0890 0.7091 1
H H14 1 0.8162 0.5334 0.2043 1
H H15 1 0.8420 0.8697 0.4776 1
H H16 1 0.8663 0.7538 0.0427 1
H H17 1 0.9211 0.3900 0.8023 1
H H18 1 0.9406 0.1520 0.9569 1
H H19 1 0.9503 0.8586 0.1680 1
I I20 1 0.0657 0.7632 0.6208 1
I I21 1 0.4363 0.7197 0.1130 1
I I22 1 0.5147 0.3451 0.8732 1
I I23 1 0.9611 0.1636 0.3789 1
O O24 1 0.0267 0.4424 0.3274 1
O O25 1 0.0425 0.4665 0.6597 1
O O26 1 0.0525 0.0938 0.5809 1
O O27 1 0.1448 0.7550 0.1901 1
O O28 1 0.1456 0.9136 0.0538 1
O O29 1 0.1939 0.5701 0.8195 1
O O30 1 0.2364 0.3783 0.9479 1
O O31 1 0.2407 0.9196 0.3179 1
O O32 1 0.2764 0.8053 0.7061 1
O O33 1 0.2773 0.1389 0.4401 1
O O34 1 0.3838 0.6093 0.5632 1
O O35 1 0.3907 0.4068 0.0777 1
O O36 1 0.4435 0.0657 0.8328 1
O O37 1 0.5602 0.9663 0.1504 1
O O38 1 0.6147 0.6262 0.9065 1
O O39 1 0.6333 0.2349 0.3140 1
O O40 1 0.6852 0.4357 0.4331 1
O O41 1 0.7099 0.4531 0.1750 1
O O42 1 0.7131 0.9590 0.6788 1
O O43 1 0.7389 0.6510 0.0364 1
O O44 1 0.7584 0.3321 0.7911 1
O O45 1 0.7787 0.7969 0.5461 1
O O46 1 0.8169 0.0841 0.9286 1
O O47 1 0.9096 0.8783 0.4230 1
] | 1.038 | 0.065 | 0.3217 | 0.0667 |
MP | GaAsO4 | data_[Ga3As3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.1120]
_cell_length_b [5.1120]
_cell_length_c [11.6451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [GaAsO4]
_chemical_formula_sum '[Ga3 As3 O12]'
_cell_volume [263.5420]
_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
[
Ga Ga0 3 0.0000 0.4548 0.6667 1
As As1 3 0.0000 0.4541 0.1667 1
O O2 6 0.0856 0.6885 0.2835 1
O O3 6 0.1069 0.7075 0.7938 1
] | 3.069 | 0.0 | 0.5536 | 0.0 |
MP | LiNiH12(SO7)2 | data_[Li2Ni2H24S4O28]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.8985]
_cell_length_b [11.5237]
_cell_length_c [8.7073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiNiH12(SO7)2]
_chemical_formula_sum '[Li2 Ni2 H24 S4 O28]'
_cell_volume [574.7458]
_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 0.3467 0.6242 0.3852 1
Ni Ni1 2 0.0025 0.5011 0.7504 1
H H2 2 0.0162 0.8079 0.1221 1
H H3 2 0.0193 0.6943 0.6138 1
H H4 2 0.0657 0.4003 0.0191 1
H H5 2 0.0783 0.0974 0.5196 1
H H6 2 0.0894 0.6269 0.0075 1
H H7 2 0.0902 0.8714 0.5036 1
H H8 2 0.3161 0.0582 0.1343 1
H H9 2 0.3190 0.4479 0.6367 1
H H10 2 0.3250 0.1466 0.2843 1
H H11 2 0.3256 0.9159 0.4636 1
H H12 2 0.3278 0.5918 0.9640 1
H H13 2 0.3303 0.3549 0.7831 1
S S14 2 0.2731 0.3657 0.3414 1
S S15 2 0.2736 0.1344 0.8244 1
O O16 2 0.0291 0.1695 0.8300 1
O O17 2 0.0412 0.8890 0.0888 1
O O18 2 0.0430 0.3284 0.3675 1
O O19 2 0.0454 0.6121 0.5816 1
O O20 2 0.1633 0.6160 0.9175 1
O O21 2 0.1681 0.8851 0.4143 1
O O22 2 0.2470 0.4207 0.1863 1
O O23 2 0.2668 0.0679 0.6776 1
O O24 2 0.2878 0.0639 0.2445 1
O O25 2 0.2913 0.4402 0.7465 1
O O26 2 0.3767 0.4570 0.4648 1
O O27 2 0.3787 0.0631 0.9657 1
O O28 2 0.4239 0.2387 0.8237 1
O O29 2 0.4330 0.2637 0.3653 1
] | 0.504 | 0.064 | 0.2061 | 0.0659 |
MP | LiFePO4 | data_[Li4Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1853]
_cell_length_b [6.1316]
_cell_length_c [10.4803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [304.7163]
_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 0.4143 0.6397 0.5732 1
Fe Fe1 4 0.0401 0.1126 0.3365 1
P P2 4 0.3946 0.1485 0.6368 1
O O3 4 0.2502 0.1682 0.7419 1
O O4 4 0.2717 0.5654 0.0539 1
O O5 4 0.2815 0.6369 0.7781 1
O O6 4 0.3096 0.1666 0.0260 1
] | 3.836 | 0.061 | 0.6075 | 0.0635 |
MP | Li4Ti3Mn3(CoO8)2 | data_[Li4Ti3Mn3Co2O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8706]
_cell_length_b [5.8793]
_cell_length_c [9.7281]
_cell_angle_alpha [89.8803]
_cell_angle_beta [89.5934]
_cell_angle_gamma [60.2781]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ti3Mn3(CoO8)2]
_chemical_formula_sum '[Li4 Ti3 Mn3 Co2 O16]'
_cell_volume [291.5818]
_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 0.0071 0.0064 0.4985 1
Li Li1 1 0.0074 0.9990 0.9973 1
Li Li2 1 0.3273 0.3292 0.8906 1
Li Li3 1 0.6625 0.6668 0.3930 1
Ti Ti4 1 0.1560 0.6642 0.2146 1
Ti Ti5 1 0.6593 0.1771 0.2170 1
Ti Ti6 1 0.8273 0.8323 0.7139 1
Mn Mn7 1 0.1731 0.1643 0.2136 1
Mn Mn8 1 0.3355 0.8314 0.7150 1
Mn Mn9 1 0.8295 0.3379 0.7153 1
Co Co10 1 0.3351 0.3350 0.4922 1
Co Co11 1 0.6675 0.6630 0.9894 1
O O12 1 0.0011 0.0051 0.8122 1
O O13 1 0.0049 0.0031 0.3134 1
O O14 1 0.0350 0.4795 0.3322 1
O O15 1 0.1593 0.6859 0.6060 1
O O16 1 0.1605 0.1610 0.6096 1
O O17 1 0.3208 0.8425 0.1063 1
O O18 1 0.3347 0.3307 0.1045 1
O O19 1 0.4808 0.0334 0.3308 1
O O20 1 0.4854 0.4808 0.3293 1
O O21 1 0.5131 0.5170 0.8283 1
O O22 1 0.5138 0.9645 0.8302 1
O O23 1 0.6628 0.6631 0.6070 1
O O24 1 0.6849 0.1595 0.6059 1
O O25 1 0.8455 0.8363 0.1061 1
O O26 1 0.8493 0.3139 0.1057 1
O O27 1 0.9610 0.5165 0.8301 1
] | 0.826 | 0.062 | 0.2813 | 0.0643 |
MP | LiFe2O2F3 | data_[Li4Fe8O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0470]
_cell_length_b [3.8486]
_cell_length_c [10.2152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiFe2O2F3]
_chemical_formula_sum '[Li4 Fe8 O8 F12]'
_cell_volume [394.9465]
_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 0.1312 0.0000 0.0574 1
Fe Fe1 4 0.1375 0.0000 0.4524 1
Fe Fe2 4 0.1849 0.0000 0.7493 1
O O3 4 0.0435 0.0000 0.6198 1
O O4 4 0.1959 0.5000 0.4185 1
F F5 4 0.0514 0.0000 0.8827 1
F F6 4 0.1906 0.5000 0.0960 1
F F7 4 0.2412 0.5000 0.7457 1
] | 1.651 | 0.076 | 0.4137 | 0.0752 |
MP | Ba6YBr15 | data_[Ba24Y4Br60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.6146]
_cell_length_b [12.3518]
_cell_length_c [24.9604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6YBr15]
_chemical_formula_sum '[Ba24 Y4 Br60]'
_cell_volume [4662.2904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0998 0.1187 0.5903 1
Ba Ba1 4 0.1030 0.6318 0.5838 1
Ba Ba2 4 0.1238 0.6227 0.3806 1
Ba Ba3 4 0.1321 0.1272 0.3838 1
Ba Ba4 4 0.4291 0.1271 0.5376 1
Ba Ba5 4 0.4511 0.6280 0.5570 1
Y Y6 4 0.3675 0.6274 0.2804 1
Br Br7 4 0.0069 0.6269 0.2471 1
Br Br8 4 0.0272 0.6254 0.0554 1
Br Br9 4 0.0351 0.1245 0.0638 1
Br Br10 4 0.0662 0.1248 0.8842 1
Br Br11 4 0.0763 0.6256 0.8858 1
Br Br12 4 0.2316 0.1310 0.5278 1
Br Br13 4 0.2406 0.6173 0.5233 1
Br Br14 4 0.2623 0.0309 0.7040 1
Br Br15 4 0.2718 0.7183 0.6971 1
Br Br16 4 0.3149 0.6167 0.3697 1
Br Br17 4 0.3282 0.1413 0.3958 1
Br Br18 4 0.4057 0.6316 0.0000 1
Br Br19 4 0.4177 0.1142 0.0068 1
Br Br20 4 0.4953 0.7161 0.8269 1
Br Br21 4 0.4970 0.0304 0.8144 1
] | 4.068 | 0.1 | 0.6219 | 0.0929 |
MP | Sr2PdO3 | data_[Sr4Pd2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5809]
_cell_length_b [4.0493]
_cell_length_c [12.9094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2PdO3]
_chemical_formula_sum '[Sr4 Pd2 O6]'
_cell_volume [187.1898]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3530 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1608 1
O O3 2 0.0000 0.5000 0.0000 1
] | 0.235 | 0.0 | 0.1216 | 0.0 |
MP | SrMgV2O7 | data_[Sr8Mg8V16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9241]
_cell_length_b [15.0438]
_cell_length_c [11.4995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrMgV2O7]
_chemical_formula_sum '[Sr8 Mg8 V16 O56]'
_cell_volume [1182.6774]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0826 0.5048 0.2454 1
Sr Sr1 4 0.3416 0.6243 0.9792 1
Mg Mg2 4 0.0040 0.7460 0.2501 1
Mg Mg3 4 0.3614 0.1755 0.9229 1
V V4 4 0.1265 0.6371 0.5210 1
V V5 4 0.1557 0.1359 0.5182 1
V V6 4 0.4089 0.0124 0.1772 1
V V7 4 0.4862 0.2000 0.2014 1
O O8 4 0.0001 0.1431 0.3837 1
O O9 4 0.0096 0.1464 0.6288 1
O O10 4 0.0311 0.6424 0.3730 1
O O11 4 0.0496 0.1578 0.8857 1
O O12 4 0.2209 0.5278 0.5504 1
O O13 4 0.2613 0.0329 0.5374 1
O O14 4 0.2836 0.5177 0.7862 1
O O15 4 0.3111 0.7363 0.7981 1
O O16 4 0.3119 0.2454 0.2762 1
O O17 4 0.3198 0.7084 0.5497 1
O O18 4 0.3479 0.2145 0.5337 1
O O19 4 0.3987 0.1191 0.0850 1
O O20 4 0.4058 0.0601 0.8327 1
O O21 4 0.4282 0.6019 0.2157 1
] | 2.798 | 0.0 | 0.5318 | 0.0 |
MP | S2NO | data_[S8N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4935]
_cell_length_b [8.1642]
_cell_length_c [10.8200]
_cell_angle_alpha [108.3596]
_cell_angle_beta [92.6252]
_cell_angle_gamma [103.4930]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [S2NO]
_chemical_formula_sum '[S8 N4 O4]'
_cell_volume [363.2651]
_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
[
S S0 2 0.0013 0.8102 0.7236 1
S S1 2 0.1079 0.7464 0.9637 1
S S2 2 0.2699 0.9847 0.6485 1
S S3 2 0.2797 0.3455 0.6807 1
N N4 2 0.1633 0.1734 0.7150 1
N N5 2 0.2053 0.8497 0.8677 1
O O6 2 0.1840 0.3957 0.0750 1
O O7 2 0.4955 0.3433 0.5818 1
] | 2.278 | 0.193 | 0.4843 | 0.152 |
MP | Li5CuF8 | data_[Li15Cu3F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8330]
_cell_length_b [5.8330]
_cell_length_c [14.8075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li5CuF8]
_chemical_formula_sum '[Li15 Cu3 F24]'
_cell_volume [436.3109]
_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 9 0.0000 0.5000 0.0000 1
Li Li1 6 0.0000 0.0000 0.1419 1
Cu Cu2 3 -0.0000 -0.0000 0.5000 1
F F3 18 0.0231 0.5115 0.2439 1
F F4 6 0.0000 0.0000 0.2670 1
] | 0.765 | 0.007 | 0.2686 | 0.0115 |
MP | NaLa(CO3)2 | data_[Na2La2C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.2156]
_cell_length_b [6.5042]
_cell_length_c [7.2839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NaLa(CO3)2]
_chemical_formula_sum '[Na2 La2 C4 O12]'
_cell_volume [247.0950]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.5000 0.0173 0.7025 1
La La1 2 0.0000 0.3677 0.0030 1
C C2 2 0.0000 0.0813 0.4174 1
C C3 2 0.5000 0.4661 0.6740 1
O O4 4 0.2118 0.0136 0.9544 1
O O5 4 0.2819 0.3788 0.7108 1
O O6 2 0.0000 0.2623 0.3398 1
O O7 2 0.5000 0.3590 0.0889 1
] | 3.858 | 0.0 | 0.6089 | 0.0 |
MP | TlTeF5 | data_[Tl4Te4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.1273]
_cell_length_b [6.2808]
_cell_length_c [4.9522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlTeF5]
_chemical_formula_sum '[Tl4 Te4 F20]'
_cell_volume [532.7266]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0656 0.2500 0.8223 1
Te Te1 4 0.1639 0.7500 0.4554 1
F F2 8 0.0958 0.5237 0.2818 1
F F3 8 0.1985 0.5271 0.7193 1
F F4 4 0.0750 0.7500 0.6963 1
] | 4.454 | 0.0 | 0.6443 | 0.0 |
MP | Cs2ZrSe3 | data_[Cs8Zr4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [13.4596]
_cell_length_b [9.6336]
_cell_length_c [7.2205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2ZrSe3]
_chemical_formula_sum '[Cs8 Zr4 Se12]'
_cell_volume [936.2446]
_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 0.1561 0.3374 0.7500 1
Zr Zr1 4 0.0000 0.0818 0.2500 1
Se Se2 8 0.1353 0.0000 0.0000 1
Se Se3 4 0.0000 0.3415 0.2500 1
] | 1.369 | 0.0 | 0.375 | 0.0 |
MP | Li2MnSnS4 | data_[Li4Mn2Sn2S8]
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
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.4850]
_cell_length_b [6.8773]
_cell_length_c [10.3106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.6687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2MnSnS4]
_chemical_formula_sum '[Li4 Mn2 Sn2 S8]'
_cell_volume [359.0348]
_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 0.1610 0.3383 0.7688 1
Li Li1 2 0.9197 0.1687 0.0246 1
Mn Mn2 2 0.4196 0.1711 0.5265 1
Sn Sn3 2 0.6648 0.3283 0.2717 1
S S4 2 0.0445 0.3239 0.2777 1
S S5 2 0.2989 0.1613 0.0245 1
S S6 2 0.5442 0.3377 0.7720 1
S S7 2 0.7821 0.1672 0.5194 1
] | 0.071 | 0.0 | 0.0495 | 0.0 |
MP | Sr(InTe2)2 | data_[Sr4In8Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [7.2493]
_cell_length_b [11.9324]
_cell_length_c [12.0443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Sr(InTe2)2]
_chemical_formula_sum '[Sr4 In8 Te16]'
_cell_volume [1041.8557]
_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 0.5000 0.2500 1
In In1 8 0.0026 0.2339 0.0000 1
Te Te2 8 0.2239 0.4324 0.5000 1
Te Te3 8 0.2500 0.2500 0.1834 1
] | 0.884 | 0.0 | 0.293 | 0.0 |
MP | Sm2Ge2O7 | data_[Sm8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.9873]
_cell_length_b [6.9873]
_cell_length_c [12.7336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Sm2Ge2O7]
_chemical_formula_sum '[Sm8 Ge8 O28]'
_cell_volume [621.6916]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.1226 0.6498 0.1346 1
Ge Ge1 8 0.0983 0.8457 0.6212 1
O O2 8 0.0268 0.9244 0.3748 1
O O3 8 0.0621 0.3367 0.0721 1
O O4 8 0.1431 0.6905 0.9536 1
O O5 4 0.1966 0.8034 0.7500 1
] | 3.673 | 0.0 | 0.5969 | 0.0 |
MP | KZn4(SbO4)3 | data_[K3Zn12Sb9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [11.0558]
_cell_length_b [11.0558]
_cell_length_c [7.4027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KZn4(SbO4)3]
_chemical_formula_sum '[K3 Zn12 Sb9 O36]'
_cell_volume [783.6049]
_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
[
K K0 3 0.0000 0.0000 0.4957 1
Zn Zn1 9 0.1192 0.3664 0.3916 1
Zn Zn2 3 0.0000 0.0000 0.9819 1
Sb Sb3 9 0.0150 0.5711 0.6394 1
O O4 9 0.0189 0.6096 0.1454 1
O O5 9 0.0573 0.1824 0.8371 1
O O6 9 0.1267 0.3931 0.1244 1
O O7 9 0.1774 0.6907 0.8082 1
] | 1.651 | 0.0 | 0.4137 | 0.0 |
MP | K3NaSi6(SnO10)2 | data_[K6Na2Si12Sn4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.5723]
_cell_length_b [11.6381]
_cell_length_c [13.0041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K3NaSi6(SnO10)2]
_chemical_formula_sum '[K6 Na2 Si12 Sn4 O40]'
_cell_volume [965.1959]
_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 0.0451 0.1213 0.3655 1
K K1 2 0.4547 0.8812 0.1350 1
K K2 2 0.4784 0.0431 0.6587 1
Na Na3 2 0.0501 0.9550 0.8667 1
Si Si4 2 0.0306 0.7614 0.2319 1
Si Si5 2 0.0677 0.4762 0.9120 1
Si Si6 2 0.1740 0.3063 0.5892 1
Si Si7 2 0.3234 0.6957 0.9101 1
Si Si8 2 0.4329 0.5228 0.5904 1
Si Si9 2 0.4654 0.2351 0.2670 1
Sn Sn10 2 0.1458 0.2199 0.0293 1
Sn Sn11 2 0.3538 0.7802 0.4708 1
O O12 2 0.0210 0.1770 0.8705 1
O O13 2 0.0212 0.9895 0.6404 1
O O14 2 0.0317 0.8976 0.1934 1
O O15 2 0.0552 0.8085 0.4932 1
O O16 2 0.1217 0.0456 0.0555 1
O O17 2 0.1563 0.7699 0.9569 1
O O18 2 0.1576 0.2473 0.7037 1
O O19 2 0.1950 0.3938 0.0065 1
O O20 2 0.2343 0.5644 0.8770 1
O O21 2 0.2372 0.2608 0.1895 1
O O22 2 0.2605 0.7388 0.3099 1
O O23 2 0.2606 0.4378 0.6248 1
O O24 2 0.3061 0.6066 0.4967 1
O O25 2 0.3414 0.2369 0.5396 1
O O26 2 0.3452 0.7521 0.7962 1
O O27 2 0.3782 0.9529 0.4418 1
O O28 2 0.4458 0.0169 0.8844 1
O O29 2 0.4473 0.1913 0.0065 1
O O30 2 0.4640 0.0979 0.3024 1
O O31 2 0.4809 0.8162 0.6289 1
] | 0.26 | 0.142 | 0.1308 | 0.1211 |
MP | Re6Se7Br4 | data_[Re36Se42Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [9.9864]
_cell_length_b [9.9864]
_cell_length_c [32.2858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Re6Se7Br4]
_chemical_formula_sum '[Re36 Se42 Br24]'
_cell_volume [2788.4248]
_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
[
Re Re0 18 0.0140 0.1594 0.9660 1
Re Re1 18 0.1603 0.0142 0.5331 1
Se Se2 18 0.0254 0.3861 0.6977 1
Se Se3 18 0.0530 0.6934 0.6357 1
Se Se4 6 0.0000 0.0000 0.4030 1
Br Br5 18 0.0013 0.2773 0.2499 1
Br Br6 6 0.0000 0.0000 0.1000 1
] | 1.695 | 0.0 | 0.4193 | 0.0 |
MP | Mg30VFeO32 | data_[Mg30V1Fe1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5188]
_cell_length_b [8.5188]
_cell_length_c [8.5531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30VFeO32]
_chemical_formula_sum '[Mg30 V1 Fe1 O32]'
_cell_volume [620.7020]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2503 0.2497 1
Mg Mg1 8 0.2496 0.5000 0.2499 1
Mg Mg2 4 0.2502 0.2502 0.0000 1
Mg Mg3 4 0.2506 0.2506 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
V V8 1 0.0000 0.0000 0.5000 1
Fe Fe9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2496 0.2496 0.2499 1
O O11 4 0.0000 0.2529 0.0000 1
O O12 4 0.0000 0.2557 0.5000 1
O O13 4 0.0000 0.5000 0.2490 1
O O14 4 0.2500 0.5000 0.0000 1
O O15 4 0.2506 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2508 1
O O17 2 0.5000 0.5000 0.2497 1
] | 1.184 | 0.033 | 0.3465 | 0.0392 |
MP | Sr2Cu(BO3)2 | data_[Sr4Cu2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8741]
_cell_length_b [8.8387]
_cell_length_c [6.1242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2Cu(BO3)2]
_chemical_formula_sum '[Sr4 Cu2 B4 O12]'
_cell_volume [282.2190]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3337 0.6055 0.1623 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
B B2 4 0.1963 0.2495 0.8405 1
O O3 4 0.0343 0.6908 0.6835 1
O O4 4 0.2111 0.0921 0.3199 1
O O5 4 0.4061 0.1623 0.8858 1
] | 0.501 | 0.013 | 0.2053 | 0.0188 |
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