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 | Hg3(PO4)2 | data_[Hg12P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
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 [10.1275]
_cell_length_b [11.6908]
_cell_length_c [6.5289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg3(PO4)2]
_chemical_formula_sum '[Hg12 P8 O32]'
_cell_volume [762.5502]
_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
[
Hg Hg0 4 0.0390 0.1193 0.1796 1
Hg Hg1 4 0.3052 0.0998 0.6686 1
Hg Hg2 4 0.3471 0.6706 0.5799 1
P P3 4 0.1064 0.6336 0.9001 1
P P4 4 0.3885 0.0987 0.1881 1
O O5 4 0.0232 0.2060 0.5858 1
O O6 4 0.0842 0.5605 0.6955 1
O O7 4 0.1380 0.5612 0.0972 1
O O8 4 0.2232 0.7166 0.8664 1
O O9 4 0.2835 0.0933 0.9830 1
O O10 4 0.2980 0.1368 0.3507 1
O O11 4 0.4488 0.5236 0.7400 1
O O12 4 0.4992 0.6863 0.3183 1
] | 1.507 | 0.0 | 0.3946 | 0.0 |
MP | Cs2Na4Cu2Si12H4O31 | data_[Cs8Na16Cu8Si48H16O124]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
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 [C2/c]
_cell_length_a [25.2728]
_cell_length_b [7.3698]
_cell_length_c [18.3649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7323]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2Na4Cu2Si12H4O31]
_chemical_formula_sum '[Cs8 Na16 Cu8 Si48 H16 O124]'
_cell_volume [3154.8338]
_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 0.0208 0.2354 0.6166 1
Na Na1 8 0.2192 0.2421 0.3306 1
Na Na2 8 0.2471 0.2284 0.1454 1
Si Si3 8 0.0602 0.2503 0.2439 1
Si Si4 8 0.1106 0.2326 0.1239 1
Si Si5 8 0.1155 0.4374 0.8491 1
Si Si6 8 0.1227 0.4993 0.0097 1
Si Si7 8 0.1342 0.0312 0.8723 1
Si Si8 8 0.1396 0.0791 0.5312 1
Cu Cu9 8 0.2398 0.4886 0.9874 1
H H10 8 0.1728 0.3064 0.6723 1
H H11 8 0.1902 0.4986 0.2057 1
O O12 8 0.0564 0.2133 0.1544 1
O O13 8 0.0738 0.4653 0.2651 1
O O14 8 0.0853 0.3817 0.0502 1
O O15 8 0.0857 0.4878 0.9129 1
O O16 8 0.1039 0.2198 0.8267 1
O O17 8 0.1071 0.0090 0.4392 1
O O18 8 0.1098 0.0307 0.0837 1
O O19 8 0.1115 0.1275 0.3046 1
O O20 8 0.1194 0.2896 0.5380 1
O O21 8 0.1706 0.2875 0.1908 1
O O22 8 0.1815 0.4974 0.8784 1
O O23 8 0.1860 0.4177 0.0337 1
O O24 8 0.2029 0.0302 0.9042 1
O O25 8 0.2035 0.3693 0.7142 1
O O26 8 0.2082 0.0578 0.5648 1
O O27 4 0.0000 0.1901 0.2500 1
] | 1.181 | 0.012 | 0.346 | 0.0176 |
MP | Ba2CaTeO6 | data_[Ba8Ca4Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5086]
_cell_length_b [8.5086]
_cell_length_c [8.5086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2CaTeO6]
_chemical_formula_sum '[Ba8 Ca4 Te4 O24]'
_cell_volume [616.0009]
_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
Ca Ca1 4 0.0000 0.0000 0.0000 1
Te Te2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2701 1
] | 2.998 | 0.0 | 0.5481 | 0.0 |
MP | RbBH4 | data_[Rb4B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0678]
_cell_length_b [7.0678]
_cell_length_c [7.0678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [RbBH4]
_chemical_formula_sum '[Rb4 B4 H16]'
_cell_volume [353.0634]
_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 0.0000 1
B B1 4 0.0000 0.0000 0.5000 1
H H2 16 0.1007 0.1007 0.6007 1
] | 6.093 | 0.0 | 0.723 | 0.0 |
MP | Bi2Pb2Se5 | data_[Bi2Pb2Se5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2778]
_cell_length_b [4.2778]
_cell_length_c [16.8745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Bi2Pb2Se5]
_chemical_formula_sum '[Bi2 Pb2 Se5]'
_cell_volume [267.4297]
_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 0.0000 0.0000 0.3342 1
Pb Pb1 2 0.3333 0.6667 0.1110 1
Se Se2 2 0.3333 0.6667 0.7790 1
Se Se3 2 0.3333 0.6667 0.4233 1
Se Se4 1 0.0000 0.0000 0.0000 1
] | 0.412 | 0.002 | 0.1802 | 0.0042 |
MP | Cs3Mo5P6O25 | data_[Cs6Mo10P12O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [12.3767]
_cell_length_b [12.3767]
_cell_length_c [9.7741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Cs3Mo5P6O25]
_chemical_formula_sum '[Cs6 Mo10 P12 O50]'
_cell_volume [1296.6409]
_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 6 0.0878 0.3984 0.9099 1
Mo Mo1 6 0.1889 0.6750 0.3190 1
Mo Mo2 2 0.0000 0.0000 0.4579 1
Mo Mo3 2 0.3333 0.6667 0.5781 1
P P4 6 0.0644 0.6505 0.6337 1
P P5 6 0.0849 0.8529 0.2055 1
O O6 6 0.0415 0.5634 0.1832 1
O O7 6 0.0425 0.7578 0.7019 1
O O8 6 0.0615 0.6623 0.4784 1
O O9 6 0.0773 0.1699 0.0747 1
O O10 6 0.0799 0.9148 0.3365 1
O O11 6 0.1738 0.3684 0.2082 1
O O12 6 0.1905 0.6778 0.6941 1
O O13 6 0.1983 0.5388 0.4304 1
O O14 2 0.3333 0.6667 0.2061 1
] | 0.22 | 0.05 | 0.116 | 0.0544 |
MP | TlCdBr3 | data_[Tl4Cd4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6402]
_cell_length_b [4.2198]
_cell_length_c [15.7814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlCdBr3]
_chemical_formula_sum '[Tl4 Cd4 Br12]'
_cell_volume [641.9828]
_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 0.0615 0.7500 0.3227 1
Cd Cd1 4 0.1677 0.2500 0.0553 1
Br Br2 4 0.0209 0.2500 0.8976 1
Br Br3 4 0.1661 0.2500 0.4938 1
Br Br4 4 0.2125 0.7500 0.7114 1
] | 2.749 | 0.003 | 0.5276 | 0.0058 |
MP | Li4Mn3Co3(WO8)2 | data_[Li8Mn6Co6W4O32]
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
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4386]
_cell_length_b [5.9003]
_cell_length_c [9.8627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3Co3(WO8)2]
_chemical_formula_sum '[Li8 Mn6 Co6 W4 O32]'
_cell_volume [607.1818]
_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 0.0021 0.0000 0.0100 1
Li Li1 2 0.1677 0.5000 0.5928 1
Li Li2 2 0.3378 0.0000 0.0928 1
Li Li3 2 0.4984 0.5000 0.5156 1
Mn Mn4 4 0.0868 0.2550 0.2856 1
Mn Mn5 2 0.1678 0.0000 0.7893 1
Co Co6 4 0.4179 0.2312 0.7834 1
Co Co7 2 0.3308 0.5000 0.2868 1
W W8 2 0.1796 0.5000 0.0127 1
W W9 2 0.3334 0.0000 0.5142 1
O O10 4 0.0863 0.2617 0.9136 1
O O11 4 0.2437 0.2765 0.1426 1
O O12 4 0.2589 0.2191 0.6478 1
O O13 4 0.4072 0.2410 0.4173 1
O O14 2 0.0012 0.0000 0.7045 1
O O15 2 0.0033 0.0000 0.1990 1
O O16 2 0.0234 0.5000 0.1571 1
O O17 2 0.1620 0.5000 0.3858 1
O O18 2 0.1664 0.0000 0.4080 1
O O19 2 0.3288 0.5000 0.9112 1
O O20 2 0.3313 0.0000 0.8870 1
O O21 2 0.4827 0.0000 0.6448 1
] | 0.321 | 0.101 | 0.1518 | 0.0936 |
MP | TaSbO4 | data_[Ta4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.6304]
_cell_length_b [11.9486]
_cell_length_c [5.0428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [TaSbO4]
_chemical_formula_sum '[Ta4 Sb4 O16]'
_cell_volume [339.2557]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.1283 0.2500 0.7500 1
Sb Sb1 4 0.2500 0.0000 0.1942 1
O O2 8 0.0827 0.0942 0.9114 1
O O3 8 0.1467 0.6997 0.0066 1
] | 2.993 | 0.0 | 0.5477 | 0.0 |
MP | Ba5Nb2O11 | data_[Ba20Nb8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.1411]
_cell_length_b [10.6303]
_cell_length_c [18.6205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba5Nb2O11]
_chemical_formula_sum '[Ba20 Nb8 O44]'
_cell_volume [1215.5100]
_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 0.0020 0.0005 0.1397 1
Ba Ba1 8 0.0082 0.3358 0.9778 1
Ba Ba2 4 0.0000 0.3335 0.7500 1
Nb Nb3 8 0.0006 0.3332 0.1703 1
O O4 8 0.0004 0.4918 0.3794 1
O O5 8 0.1071 0.0357 0.9986 1
O O6 8 0.2218 0.4063 0.2506 1
O O7 8 0.2357 0.2547 0.3832 1
O O8 8 0.2371 0.2539 0.1205 1
O O9 4 0.0000 0.1854 0.2500 1
] | 2.416 | 0.127 | 0.4977 | 0.1113 |
MP | P2O9 | data_[P16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.6744]
_cell_length_b [9.4152]
_cell_length_c [14.7375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [P2O9]
_chemical_formula_sum '[P16 O72]'
_cell_volume [1203.6383]
_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
[
P P0 4 0.0011 0.5811 0.1835 1
P P1 4 0.1795 0.4067 0.7325 1
P P2 4 0.2066 0.7536 0.0713 1
P P3 4 0.2384 0.4496 0.0635 1
O O4 4 0.0429 0.7235 0.1227 1
O O5 4 0.0490 0.4091 0.8670 1
O O6 4 0.0635 0.4663 0.1078 1
O O7 4 0.0914 0.5204 0.8019 1
O O8 4 0.1040 0.2948 0.8074 1
O O9 4 0.1081 0.8480 0.9940 1
O O10 4 0.1227 0.9561 0.2846 1
O O11 4 0.1348 0.1804 0.2678 1
O O12 4 0.1352 0.5987 0.4843 1
O O13 4 0.1390 0.5769 0.2580 1
O O14 4 0.1564 0.5296 0.6529 1
O O15 4 0.1647 0.1230 0.5446 1
O O16 4 0.1714 0.7502 0.4944 1
O O17 4 0.1844 0.2723 0.6622 1
O O18 4 0.1980 0.2781 0.0554 1
O O19 4 0.2205 0.0567 0.2343 1
O O20 4 0.2404 0.6092 0.0162 1
O O21 4 0.2408 0.9376 0.9716 1
] | 3.088 | 0.688 | 0.5551 | 0.3628 |
MP | Al2NiPt | data_[Al2Ni1Pt1]
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 [P-1]
_cell_length_a [9.3017]
_cell_length_b [11.4110]
_cell_length_c [11.8095]
_cell_angle_alpha [98.9993]
_cell_angle_beta [112.4414]
_cell_angle_gamma [113.9291]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al2NiPt]
_chemical_formula_sum '[Al2 Ni1 Pt1]'
_cell_volume [984.4884]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.2495 0.0000 1.0000 1
Ni Ni1 1 0.0000 0.0000 0.0000 1
Pt Pt2 1 0.5000 0.0000 0.0000 1
] | 0.03 | 2.467 | 0.0252 | 0.7248 |
MP | NaCd2Ag | data_[Na2Cd4Ag2]
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
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.7027]
_cell_length_b [12.7120]
_cell_length_c [17.9555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NaCd2Ag]
_chemical_formula_sum '[Na2 Cd4 Ag2]'
_cell_volume [2671.1560]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Cd Cd1 4 0.2380 0.5000 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.5000 1
] | 0.653 | 0.746 | 0.2435 | 0.3815 |
MP | LiTi2(PO4)3 | data_[Li4Ti8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.9676]
_cell_length_b [8.7182]
_cell_length_c [8.6547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiTi2(PO4)3]
_chemical_formula_sum '[Li4 Ti8 P12 O48]'
_cell_volume [921.5946]
_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 0.2461 0.4379 0.6893 1
Ti Ti1 4 0.1108 0.2508 0.3331 1
Ti Ti2 4 0.1120 0.7527 0.8395 1
P P3 4 0.1406 0.8969 0.4993 1
P P4 4 0.1454 0.1121 0.0022 1
P P5 2 0.0000 0.4716 0.5000 1
P P6 2 0.0000 0.5342 0.0000 1
O O7 4 0.0337 0.8382 0.3183 1
O O8 4 0.0344 0.1679 0.8315 1
O O9 4 0.0662 0.4313 0.1769 1
O O10 4 0.0671 0.5694 0.6800 1
O O11 4 0.0813 0.6384 0.9939 1
O O12 4 0.0862 0.3699 0.5024 1
O O13 4 0.1484 0.0737 0.4928 1
O O14 4 0.1496 0.8508 0.6780 1
O O15 4 0.1580 0.9348 0.0081 1
O O16 4 0.1618 0.1445 0.1942 1
O O17 4 0.2359 0.1875 0.9964 1
O O18 4 0.2360 0.8305 0.4945 1
] | 2.478 | 0.01 | 0.5035 | 0.0152 |
MP | AlPO4 | data_[Al20P20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [19.1617]
_cell_length_b [13.8724]
_cell_length_c [8.7087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al20 P20 O80]'
_cell_volume [2314.9532]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.0361 0.1426 0.1917 1
Al Al1 8 0.1037 0.5489 0.1917 1
Al Al2 4 0.2500 0.6422 0.6906 1
P P3 8 0.0360 0.1454 0.8167 1
P P4 8 0.1053 0.5497 0.8167 1
P P5 4 0.2500 0.6360 0.3160 1
O O6 8 0.0384 0.1418 0.9922 1
O O7 8 0.0395 0.6279 0.2619 1
O O8 8 0.0491 0.6180 0.7529 1
O O9 8 0.0610 0.2446 0.7613 1
O O10 8 0.0855 0.0688 0.7509 1
O O11 8 0.0930 0.0541 0.2611 1
O O12 8 0.1033 0.5527 0.9923 1
O O13 8 0.1768 0.5829 0.7604 1
O O14 8 0.1851 0.5818 0.2609 1
O O15 4 0.2500 0.6401 0.4913 1
O O16 4 0.2500 0.7383 0.2506 1
] | 5.493 | 0.018 | 0.6968 | 0.0243 |
MP | Li3VB4O9 | data_[Li6V2B8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7835]
_cell_length_b [8.7615]
_cell_length_c [6.7498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3VB4O9]
_chemical_formula_sum '[Li6 V2 B8 O18]'
_cell_volume [334.0336]
_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 0.2363 0.5658 0.1645 1
Li Li1 2 0.4182 0.2500 0.4759 1
V V2 2 0.2559 0.2500 0.8847 1
B B3 4 0.2753 0.5477 0.7202 1
B B4 2 0.0191 0.2500 0.2324 1
B B5 2 0.1328 0.7500 0.4628 1
O O6 4 0.1298 0.6076 0.8427 1
O O7 4 0.2878 0.6133 0.5371 1
O O8 4 0.4118 0.0788 0.7865 1
O O9 2 0.0763 0.2500 0.4530 1
O O10 2 0.0798 0.7500 0.2433 1
O O11 2 0.2382 0.2500 0.1625 1
] | 2.752 | 0.064 | 0.5279 | 0.0659 |
MP | Li5AlO4 | data_[Li40Al8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.0444]
_cell_length_b [9.2131]
_cell_length_c [9.1755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li5AlO4]
_chemical_formula_sum '[Li40 Al8 O32]'
_cell_volume [764.5662]
_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 0.0983 0.1445 0.8736 1
Li Li1 8 0.1025 0.6592 0.1185 1
Li Li2 8 0.1320 0.6209 0.8529 1
Li Li3 8 0.1389 0.1018 0.6150 1
Li Li4 8 0.1667 0.6190 0.3940 1
Al Al5 8 0.1160 0.1235 0.1442 1
O O6 8 0.0008 0.2426 0.0377 1
O O7 8 0.0053 0.5110 0.2532 1
O O8 8 0.2313 0.2425 0.2481 1
O O9 8 0.2380 0.0386 0.0154 1
] | 4.662 | 0.0 | 0.6557 | 0.0 |
MP | MnH6(S2O9)2 | data_[Mn4H24S16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [7.4060]
_cell_length_b [20.7743]
_cell_length_c [10.2249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [MnH6(S2O9)2]
_chemical_formula_sum '[Mn4 H24 S16 O72]'
_cell_volume [1573.1444]
_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 0.2500 0.2500 0.3443 1
H H1 8 0.0481 0.7268 0.0636 1
H H2 8 0.0679 0.7103 0.6551 1
H H3 8 0.0969 0.5677 0.9397 1
S S4 8 0.1329 0.1654 0.5917 1
S S5 8 0.2373 0.5713 0.6115 1
O O6 8 0.0162 0.7455 0.1532 1
O O7 8 0.0358 0.7018 0.9182 1
O O8 8 0.0932 0.5764 0.1849 1
O O9 8 0.1106 0.0958 0.5923 1
O O10 8 0.1168 0.5218 0.6625 1
O O11 8 0.1468 0.6344 0.6108 1
O O12 8 0.2205 0.5522 0.9670 1
O O13 8 0.2370 0.1817 0.7153 1
O O14 8 0.2424 0.1825 0.9774 1
] | 0.293 | 0.073 | 0.1424 | 0.0729 |
MP | K3ZnH5 | data_[K12Zn4H20]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.5801]
_cell_length_b [7.5801]
_cell_length_c [11.2125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [K3ZnH5]
_chemical_formula_sum '[K12 Zn4 H20]'
_cell_volume [644.2433]
_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 0.1821 0.3179 0.0000 1
K K1 4 0.0000 0.0000 0.2500 1
Zn Zn2 4 0.0000 0.5000 0.2500 1
H H3 16 0.1247 0.3753 0.3386 1
H H4 4 0.0000 0.0000 0.0000 1
] | 3.445 | 0.0 | 0.5814 | 0.0 |
MP | NaEr(SO4)2 | data_[Na2Er2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7449]
_cell_length_b [6.8943]
_cell_length_c [9.8740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaEr(SO4)2]
_chemical_formula_sum '[Na2 Er2 S4 O16]'
_cell_volume [320.4346]
_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 0.3782 0.7500 0.6406 1
Er Er1 2 0.3491 0.7500 0.1759 1
S S2 2 0.1468 0.2500 0.0705 1
S S3 2 0.1684 0.2500 0.6008 1
O O4 4 0.2625 0.0763 0.1462 1
O O5 4 0.3259 0.0794 0.6685 1
O O6 2 0.1300 0.7500 0.3655 1
O O7 2 0.1648 0.2500 0.4529 1
O O8 2 0.1691 0.7500 0.9448 1
O O9 2 0.2256 0.2500 0.9273 1
] | 5.73 | 0.0 | 0.7074 | 0.0 |
MP | Na6Ni2C4SO16 | data_[Na48Ni16C32S8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [13.8978]
_cell_length_b [13.8978]
_cell_length_c [13.8978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Na6Ni2C4SO16]
_chemical_formula_sum '[Na48 Ni16 C32 S8 O128]'
_cell_volume [2684.3475]
_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 48 0.0000 0.0000 0.2166 1
Ni Ni1 16 0.1250 0.1250 0.6250 1
C C2 32 0.0929 0.0929 0.4071 1
S S3 8 0.0000 0.0000 0.0000 1
O O4 96 0.0228 0.1054 0.3468 1
O O5 32 0.0622 0.0622 0.0622 1
] | 3.532 | 0.0 | 0.5874 | 0.0 |
MP | Li2FeNi3O8 | data_[Li8Fe4Ni12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.6409]
_cell_length_b [9.9629]
_cell_length_c [9.2921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li2FeNi3O8]
_chemical_formula_sum '[Li8 Fe4 Ni12 O32]'
_cell_volume [522.2154]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0018 0.0016 1
Li Li1 4 0.0000 0.3338 0.1073 1
Fe Fe2 4 0.0000 0.3355 0.5067 1
Ni Ni3 8 0.2495 0.4148 0.7866 1
Ni Ni4 4 0.0000 0.1694 0.7835 1
O O5 8 0.2260 0.2607 0.6682 1
O O6 8 0.2375 0.0784 0.8946 1
O O7 4 0.0000 0.0106 0.1884 1
O O8 4 0.0000 0.1601 0.3983 1
O O9 4 0.0000 0.3429 0.8949 1
O O10 4 0.0000 0.4824 0.6695 1
] | 0.266 | 0.055 | 0.1329 | 0.0585 |
MP | Al2O3 | data_[Al12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.8050]
_cell_length_b [4.8050]
_cell_length_c [13.1163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al12 O18]'
_cell_volume [262.2601]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 12 0.0000 0.0000 0.1479 1
O O1 18 0.0000 0.3061 0.2500 1
] | 5.854 | 0.0 | 0.7128 | 0.0 |
MP | MoW2(SeS2)2 | data_[Mo1W2Se2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2311]
_cell_length_b [3.2311]
_cell_length_c [29.6721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoW2(SeS2)2]
_chemical_formula_sum '[Mo1 W2 Se2 S4]'
_cell_volume [268.2793]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.0000 0.0000 0.1156 1
W W1 1 0.0000 0.0000 0.5783 1
W W2 1 0.3333 0.6667 0.3470 1
Se Se3 1 0.3333 0.6667 0.0581 1
Se Se4 1 0.3333 0.6667 0.1731 1
S S5 1 0.0000 0.0000 0.2945 1
S S6 1 0.0000 0.0000 0.3995 1
S S7 1 0.3333 0.6667 0.5259 1
S S8 1 0.3333 0.6667 0.6308 1
] | 1.083 | 0.043 | 0.3296 | 0.0483 |
MP | TiCrAgS4 | data_[Ti4Cr4Ag4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.4812]
_cell_length_b [11.2823]
_cell_length_c [12.8267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TiCrAgS4]
_chemical_formula_sum '[Ti4 Cr4 Ag4 S16]'
_cell_volume [503.7767]
_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
[
Ti Ti0 2 0.0000 0.3321 0.9113 1
Ti Ti1 2 0.0000 0.8059 0.1047 1
Cr Cr2 2 0.0000 0.3033 0.3870 1
Cr Cr3 2 0.0000 0.8282 0.5925 1
Ag Ag4 2 0.0000 0.4883 0.1915 1
Ag Ag5 2 0.0000 0.9980 0.3174 1
S S6 2 0.0000 0.0481 0.6450 1
S S7 2 0.0000 0.1311 0.9652 1
S S8 2 0.0000 0.2062 0.2126 1
S S9 2 0.0000 0.3409 0.5691 1
S S10 2 0.0000 0.5538 0.8540 1
S S11 2 0.0000 0.6268 0.5397 1
S S12 2 0.0000 0.7099 0.2855 1
S S13 2 0.0000 0.8386 0.9246 1
] | 0.275 | 0.092 | 0.1361 | 0.0871 |
MP | LiTlPHO3 | data_[Li4Tl4P4H4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.4166]
_cell_length_b [5.2146]
_cell_length_c [5.4503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiTlPHO3]
_chemical_formula_sum '[Li4 Tl4 P4 H4 O12]'
_cell_volume [409.7177]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.9515 0.8141 1
Tl Tl1 4 0.0954 0.9865 0.2516 1
P P2 4 0.1401 0.4424 0.6882 1
H H3 4 0.0514 0.5267 0.7665 1
O O4 4 0.1397 0.1485 0.7263 1
O O5 4 0.1475 0.5140 0.4151 1
O O6 4 0.2123 0.5809 0.8530 1
] | 3.992 | 0.0 | 0.6173 | 0.0 |
MP | P2H12C4O3 | data_[P8H48C16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7780]
_cell_length_b [9.7335]
_cell_length_c [13.1245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P2H12C4O3]
_chemical_formula_sum '[P8 H48 C16 O12]'
_cell_volume [1078.5018]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.0239 0.1379 0.1446 1
H H1 8 0.0283 0.2368 0.9807 1
H H2 8 0.0980 0.3579 0.0858 1
H H3 8 0.1104 0.3245 0.4650 1
H H4 8 0.1949 0.3231 0.7875 1
H H5 8 0.2429 0.4521 0.8891 1
H H6 8 0.2482 0.0079 0.2428 1
C C7 8 0.0083 0.2790 0.0536 1
C C8 8 0.2294 0.0879 0.1820 1
O O9 8 0.0919 0.0244 0.3921 1
O O10 4 0.0000 0.2173 0.2500 1
] | 5.272 | 0.011 | 0.6864 | 0.0164 |
MP | Li3V2(PO4)3 | data_[Li12V8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [8.8230]
_cell_length_b [12.2292]
_cell_length_c [8.7595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Li3V2(PO4)3]
_chemical_formula_sum '[Li12 V8 P12 O48]'
_cell_volume [945.1393]
_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 0.0159 0.3167 0.0528 1
Li Li1 4 0.0200 0.1799 0.5306 1
Li Li2 4 0.1754 0.2874 0.8029 1
V V3 4 0.2071 0.1113 0.0082 1
V V4 4 0.2083 0.3859 0.4966 1
P P5 4 0.1456 0.8525 0.8563 1
P P6 4 0.1477 0.6463 0.3552 1
P P7 2 0.0000 0.0000 0.2949 1
P P8 2 0.0000 0.5000 0.7953 1
O O9 4 0.0108 0.3187 0.4103 1
O O10 4 0.0162 0.1865 0.9067 1
O O11 4 0.0875 0.5792 0.9018 1
O O12 4 0.0919 0.9224 0.3999 1
O O13 4 0.1033 0.0730 0.1970 1
O O14 4 0.1061 0.4257 0.6998 1
O O15 4 0.1536 0.8377 0.6806 1
O O16 4 0.1582 0.6625 0.1788 1
O O17 4 0.1749 0.9702 0.9051 1
O O18 4 0.1855 0.5306 0.4019 1
O O19 4 0.2268 0.2270 0.5835 1
O O20 4 0.2326 0.2790 0.0632 1
] | 1.856 | 0.004 | 0.4388 | 0.0073 |
MP | Li6SeN4 | data_[Li12Se2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [6.5664]
_cell_length_b [6.5664]
_cell_length_c [4.8973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li6SeN4]
_chemical_formula_sum '[Li12 Se2 N8]'
_cell_volume [211.1623]
_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 8 0.2129 0.2129 0.5000 1
Li Li1 4 0.0000 0.5000 0.1080 1
Se Se2 2 0.0000 0.0000 0.0000 1
N N3 8 0.0000 0.2353 0.8114 1
] | 2.508 | 0.121 | 0.5063 | 0.1073 |
MP | Na4(NiO2)5 | data_[Na4Ni5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1683]
_cell_length_b [6.3567]
_cell_length_c [6.9442]
_cell_angle_alpha [110.1206]
_cell_angle_beta [96.3381]
_cell_angle_gamma [105.9194]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4(NiO2)5]
_chemical_formula_sum '[Na4 Ni5 O10]'
_cell_volume [200.6357]
_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
[
Na Na0 2 0.1870 0.3786 0.3764 1
Na Na1 2 0.4003 0.8080 0.8110 1
Ni Ni2 2 0.2039 0.9021 0.4023 1
Ni Ni3 2 0.3986 0.3014 0.7959 1
Ni Ni4 1 0.0000 0.5000 0.0000 1
O O5 2 0.1048 0.4082 0.7127 1
O O6 2 0.1300 0.9911 0.6750 1
O O7 2 0.3149 0.8182 0.1405 1
O O8 2 0.3324 0.3863 0.0736 1
O O9 2 0.4823 0.2246 0.5246 1
] | 0.517 | 0.0 | 0.2096 | 0.0 |
MP | ZnFe2H28(S2O15)2 | data_[Zn1Fe2H28S4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3780]
_cell_length_b [6.5120]
_cell_length_c [15.5575]
_cell_angle_alpha [85.6796]
_cell_angle_beta [89.9749]
_cell_angle_gamma [79.5275]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnFe2H28(S2O15)2]
_chemical_formula_sum '[Zn1 Fe2 H28 S4 O30]'
_cell_volume [633.5272]
_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
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Fe Fe1 2 0.4066 0.3363 0.3201 1
H H2 2 0.0098 0.7503 0.1569 1
H H3 2 0.0321 0.3771 0.2399 1
H H4 2 0.0971 0.1365 0.2795 1
H H5 2 0.1518 0.2587 0.1073 1
H H6 2 0.2008 0.3391 0.0107 1
H H7 2 0.2074 0.2827 0.4771 1
H H8 2 0.2395 0.8155 0.1391 1
H H9 2 0.2462 0.5127 0.6162 1
H H10 2 0.2799 0.9961 0.6844 1
H H11 2 0.2817 0.0610 0.4388 1
H H12 2 0.3028 0.6950 0.5505 1
H H13 2 0.3231 0.7366 0.9369 1
H H14 2 0.3713 0.9651 0.9077 1
H H15 2 0.4643 0.0463 0.7453 1
S S16 2 0.0897 0.7618 0.3867 1
S S17 2 0.3603 0.4052 0.8340 1
O O18 2 0.0087 0.0518 0.6702 1
O O19 2 0.0758 0.3479 0.5756 1
O O20 2 0.0921 0.8297 0.1172 1
O O21 2 0.1111 0.2595 0.0469 1
O O22 2 0.1547 0.4153 0.7874 1
O O23 2 0.1559 0.2574 0.2510 1
O O24 2 0.2213 0.8265 0.4554 1
O O25 2 0.2362 0.6181 0.3318 1
O O26 2 0.2991 0.2118 0.4325 1
O O27 2 0.3057 0.8836 0.9520 1
O O28 2 0.3329 0.4603 0.9236 1
O O29 2 0.3351 0.6228 0.6094 1
O O30 2 0.4370 0.9634 0.6961 1
O O31 2 0.4791 0.5636 0.7895 1
O O32 2 0.4885 0.1891 0.8301 1
] | 1.692 | 0.005 | 0.4189 | 0.0088 |
MP | WF6 | data_[W4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9496]
_cell_length_b [9.0414]
_cell_length_c [5.2563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [WF6]
_chemical_formula_sum '[W4 F24]'
_cell_volume [472.8458]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 4 0.1280 0.7500 0.9146 1
F F1 8 0.0202 0.6032 0.7642 1
F F2 8 0.2357 0.6029 0.0638 1
F F3 4 0.0161 0.7500 0.2027 1
F F4 4 0.2399 0.7500 0.6256 1
] | 5.373 | 0.0 | 0.6912 | 0.0 |
MP | Cs3H(SeO4)2 | data_[Cs12H4Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.4541]
_cell_length_b [6.5114]
_cell_length_c [11.2180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cs3H(SeO4)2]
_chemical_formula_sum '[Cs12 H4 Se8 O32]'
_cell_volume [1174.4418]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1914 0.2774 0.1526 1
Cs Cs1 4 0.3102 0.2226 0.8478 1
Cs Cs2 4 0.4973 0.2436 0.2507 1
H H3 4 0.0008 0.0319 0.4928 1
Se Se4 4 0.1165 0.2160 0.4648 1
Se Se5 4 0.3861 0.2862 0.5365 1
O O6 4 0.0085 0.1732 0.4464 1
O O7 4 0.1227 0.4352 0.3933 1
O O8 4 0.1522 0.2275 0.6149 1
O O9 4 0.1532 0.0151 0.4019 1
O O10 4 0.3433 0.4815 0.5985 1
O O11 4 0.3461 0.2688 0.3865 1
O O12 4 0.3749 0.0650 0.6060 1
O O13 4 0.4897 0.3411 0.5534 1
] | 3.478 | 0.0 | 0.5837 | 0.0 |
MP | Ba3Al3N5 | data_[Ba6Al6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9497]
_cell_length_b [7.6352]
_cell_length_c [8.8767]
_cell_angle_alpha [108.7888]
_cell_angle_beta [100.9518]
_cell_angle_gamma [96.5742]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3Al3N5]
_chemical_formula_sum '[Ba6 Al6 N10]'
_cell_volume [368.0439]
_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 0.1892 0.5729 0.3901 1
Ba Ba1 2 0.3339 0.1430 0.1198 1
Ba Ba2 2 0.3389 0.3392 0.7841 1
Al Al3 2 0.0838 0.6802 0.0228 1
Al Al4 2 0.0989 0.8920 0.7076 1
Al Al5 2 0.3020 0.0298 0.4202 1
N N6 2 0.0641 0.8885 0.2192 1
N N7 2 0.1787 0.2556 0.4556 1
N N8 2 0.1869 0.7821 0.8699 1
N N9 2 0.2189 0.4840 0.0781 1
N N10 2 0.3694 0.9520 0.6100 1
] | 1.776 | 0.042 | 0.4292 | 0.0474 |
MP | BaNd2Ti3O10 | data_[Ba4Nd8Ti12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9280]
_cell_length_b [28.4911]
_cell_length_c [7.6940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaNd2Ti3O10]
_chemical_formula_sum '[Ba4 Nd8 Ti12 O40]'
_cell_volume [861.0584]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2570 0.2500 1
Nd Nd1 4 0.0000 0.4198 0.7500 1
Nd Nd2 4 0.0000 0.4273 0.2500 1
Ti Ti3 8 0.0000 0.1458 0.5051 1
Ti Ti4 4 0.0000 0.0000 0.0000 1
O O5 8 0.0000 0.0664 0.0555 1
O O6 8 0.0000 0.2069 0.5472 1
O O7 8 0.0000 0.3696 0.0074 1
O O8 4 0.0000 0.0176 0.7500 1
O O9 4 0.0000 0.1223 0.7500 1
O O10 4 0.0000 0.1468 0.2500 1
O O11 4 0.0000 0.5000 0.0000 1
] | 1.924 | 0.009 | 0.4466 | 0.014 |
MP | Na2Li3GaO4 | data_[Na8Li12Ga4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.0350]
_cell_length_b [8.3444]
_cell_length_c [6.5921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Na2Li3GaO4]
_chemical_formula_sum '[Na8 Li12 Ga4 O16]'
_cell_volume [441.9801]
_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 0.5000 0.2416 1
Na Na1 4 0.2406 0.2546 0.5000 1
Li Li2 8 0.0154 0.8522 0.2547 1
Li Li3 4 0.2352 0.9181 0.5000 1
Ga Ga4 4 0.2254 0.1256 0.0000 1
O O5 8 0.1970 0.0119 0.2413 1
O O6 4 0.0490 0.2784 0.0000 1
O O7 4 0.0641 0.7260 0.5000 1
] | 3.521 | 0.0 | 0.5866 | 0.0 |
MP | La2Si2O7 | data_[La24Si24O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [7.4149]
_cell_length_b [23.6062]
_cell_length_c [10.2139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2Si2O7]
_chemical_formula_sum '[La24 Si24 O84]'
_cell_volume [1787.7028]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0899 0.1842 0.2358 1
La La1 4 0.1338 0.5769 0.5080 1
La La2 4 0.1495 0.6579 0.8610 1
La La3 4 0.3278 0.1656 0.8644 1
La La4 4 0.3569 0.0748 0.4927 1
La La5 4 0.4052 0.6842 0.2392 1
Si Si6 4 0.1486 0.5799 0.1273 1
Si Si7 4 0.1590 0.0351 0.7612 1
Si Si8 4 0.1928 0.7242 0.5577 1
Si Si9 4 0.3077 0.2197 0.5647 1
Si Si10 4 0.3587 0.0830 0.1172 1
Si Si11 4 0.4182 0.5331 0.7338 1
O O12 4 0.0372 0.1001 0.4455 1
O O13 4 0.0479 0.6759 0.6019 1
O O14 4 0.0540 0.0061 0.8791 1
O O15 4 0.0939 0.0975 0.7184 1
O O16 4 0.1239 0.2151 0.6550 1
O O17 4 0.1329 0.7106 0.0987 1
O O18 4 0.1522 0.6093 0.2747 1
O O19 4 0.1682 0.5090 0.1343 1
O O20 4 0.1796 0.1089 0.0426 1
O O21 4 0.2081 0.7246 0.3960 1
O O22 4 0.2885 0.2191 0.4032 1
O O23 4 0.2960 0.5892 0.7177 1
O O24 4 0.3233 0.6062 0.0504 1
O O25 4 0.3476 0.0128 0.1224 1
O O26 4 0.3517 0.1097 0.2674 1
O O27 4 0.3696 0.2147 0.1004 1
O O28 4 0.3722 0.0510 0.8035 1
O O29 4 0.3816 0.7155 0.6436 1
O O30 4 0.4252 0.5081 0.8800 1
O O31 4 0.4368 0.1675 0.6158 1
O O32 4 0.4617 0.6064 0.4549 1
] | 4.381 | 0.025 | 0.6402 | 0.0315 |
MP | LiSmEu2O4 | data_[Li4Sm4Eu8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
Eu 1.2000 1.8500 1.1985
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5954]
_cell_length_b [3.4979]
_cell_length_c [11.6982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiSmEu2O4]
_chemical_formula_sum '[Li4 Sm4 Eu8 O16]'
_cell_volume [474.4702]
_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 0.1526 0.7500 0.5905 1
Sm Sm1 4 0.1402 0.2500 0.7960 1
Eu Eu2 4 0.0981 0.2500 0.3856 1
Eu Eu3 4 0.1350 0.7500 0.0747 1
O O4 4 0.0254 0.7500 0.8731 1
O O5 4 0.0596 0.2500 0.6083 1
O O6 4 0.2397 0.2500 0.2197 1
O O7 4 0.2431 0.7500 0.4566 1
] | 0.109 | 0.022 | 0.0688 | 0.0285 |
MP | IrS2Cl3O7 | data_[Ir2S4Cl6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.6722]
_cell_length_b [9.6381]
_cell_length_c [9.9323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [IrS2Cl3O7]
_chemical_formula_sum '[Ir2 S4 Cl6 O14]'
_cell_volume [920.7092]
_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
[
Ir Ir0 2 0.1948 0.2500 0.9078 1
S S1 2 0.1474 0.7500 0.2416 1
S S2 2 0.4548 0.2500 0.6405 1
Cl Cl3 4 0.2126 0.0180 0.8596 1
Cl Cl4 2 0.4189 0.2500 0.9934 1
O O5 4 0.2101 0.6694 0.1163 1
O O6 4 0.4716 0.6209 0.3396 1
O O7 2 0.0050 0.2500 0.7688 1
O O8 2 0.1023 0.2500 0.0531 1
O O9 2 0.3082 0.2500 0.5975 1
] | 0.476 | 0.427 | 0.1985 | 0.2663 |
MP | Li3VSiCO7 | data_[Li6V2Si2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0605]
_cell_length_b [6.4868]
_cell_length_c [8.3957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3VSiCO7]
_chemical_formula_sum '[Li6 V2 Si2 C2 O14]'
_cell_volume [274.6402]
_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 0.2440 0.5364 0.7081 1
Li Li1 2 0.2253 0.2500 0.1087 1
V V2 2 0.1933 0.7500 0.3198 1
Si Si3 2 0.2859 0.2500 0.4205 1
C C4 2 0.2998 0.7500 0.0297 1
O O5 4 0.1794 0.0559 0.3047 1
O O6 2 0.0541 0.7500 0.0650 1
O O7 2 0.1629 0.2500 0.5947 1
O O8 2 0.3664 0.7500 0.8852 1
O O9 2 0.3877 0.7500 0.5506 1
O O10 2 0.4798 0.7500 0.1511 1
] | 2.193 | 0.034 | 0.4757 | 0.0402 |
MP | K2TaNbO6 | data_[K8Ta4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0889]
_cell_length_b [8.0889]
_cell_length_c [8.0889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2TaNbO6]
_chemical_formula_sum '[K8 Ta4 Nb4 O24]'
_cell_volume [529.2505]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Ta Ta1 4 0.0000 0.0000 0.5000 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2510 1
] | 1.703 | 0.007 | 0.4203 | 0.0115 |
MP | Li3SbS3 | data_[Li12Sb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.9990]
_cell_length_b [6.8464]
_cell_length_c [10.1586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3SbS3]
_chemical_formula_sum '[Li12 Sb4 S12]'
_cell_volume [556.3292]
_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 0.0560 0.9592 0.7245 1
Li Li1 4 0.0887 0.6549 0.1827 1
Li Li2 4 0.2395 0.6257 0.8854 1
Sb Sb3 4 0.2346 0.6054 0.5003 1
S S4 4 0.0350 0.8622 0.9913 1
S S5 4 0.1622 0.3051 0.1836 1
S S6 4 0.1789 0.2967 0.8065 1
] | 2.402 | 0.0 | 0.4964 | 0.0 |
MP | NaAg2Pd | data_[Na2Ag4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9655]
_cell_length_b [12.3160]
_cell_length_c [17.4306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NaAg2Pd]
_chemical_formula_sum '[Na2 Ag4 Pd2]'
_cell_volume [2354.0033]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Ag Ag1 4 0.2402 0.5000 0.5000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 0.052 | 1.478 | 0.0389 | 0.5634 |
MP | NaCaAsO4 | data_[Na4Ca4As4O16]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.9023]
_cell_length_b [9.3014]
_cell_length_c [7.2783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaCaAsO4]
_chemical_formula_sum '[Na4 Ca4 As4 O16]'
_cell_volume [399.5739]
_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 0.3186 0.2500 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
As As2 4 0.0000 0.3513 0.7500 1
O O3 8 0.0000 0.2470 0.5574 1
O O4 8 0.2367 0.4634 0.7500 1
] | 3.317 | 0.028 | 0.5722 | 0.0345 |
MP | NbV3O8 | data_[Nb4V12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.9859]
_cell_length_b [10.4393]
_cell_length_c [9.3883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NbV3O8]
_chemical_formula_sum '[Nb4 V12 O32]'
_cell_volume [586.3494]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.4939 0.1742 0.4997 1
V V1 4 0.0070 0.1725 0.7174 1
V V2 4 0.2443 0.4173 0.7047 1
V V3 4 0.2632 0.0774 0.2200 1
O O4 4 0.0038 0.0019 0.8011 1
O O5 4 0.0078 0.1670 0.0995 1
O O6 4 0.2099 0.2568 0.8353 1
O O7 4 0.2493 0.4077 0.0974 1
O O8 4 0.2588 0.9109 0.1029 1
O O9 4 0.2840 0.7619 0.8361 1
O O10 4 0.4861 0.8329 0.6066 1
O O11 4 0.4918 0.0229 0.3371 1
] | 1.226 | 0.105 | 0.3532 | 0.0964 |
MP | LiCrBO3 | data_[Li2Cr2B2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2710]
_cell_length_b [5.2880]
_cell_length_c [5.7685]
_cell_angle_alpha [91.2606]
_cell_angle_beta [113.9146]
_cell_angle_gamma [118.8017]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCrBO3]
_chemical_formula_sum '[Li2 Cr2 B2 O6]'
_cell_volume [123.9704]
_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 0.4531 0.3850 0.6893 1
Cr Cr1 2 0.1630 0.7734 0.7497 1
B B2 2 0.1894 0.9232 0.2595 1
O O3 2 0.0196 0.2932 0.6602 1
O O4 2 0.2520 0.2098 0.2944 1
O O5 2 0.3535 0.8505 0.1562 1
] | 2.091 | 0.058 | 0.465 | 0.061 |
MP | Li4MnP6(H4O11)2 | data_[Li4Mn1P6H8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0112]
_cell_length_b [7.4934]
_cell_length_c [8.5737]
_cell_angle_alpha [84.9804]
_cell_angle_beta [76.3238]
_cell_angle_gamma [86.0000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4MnP6(H4O11)2]
_chemical_formula_sum '[Li4 Mn1 P6 H8 O22]'
_cell_volume [435.4346]
_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 0.0650 0.3514 0.5846 1
Li Li1 2 0.3210 0.4413 0.2378 1
Mn Mn2 1 0.0000 0.0000 0.0000 1
P P3 2 0.2220 0.0183 0.3090 1
P P4 2 0.3453 0.7070 0.4938 1
P P5 2 0.4433 0.2141 0.8333 1
H H6 2 0.0169 0.3904 0.8843 1
H H7 2 0.0363 0.5878 0.8136 1
H H8 2 0.2672 0.7495 0.8101 1
H H9 2 0.2774 0.7216 0.9922 1
O O10 2 0.0190 0.5250 0.1992 1
O O11 2 0.0686 0.9313 0.2487 1
O O12 2 0.1854 0.7644 0.9223 1
O O13 2 0.1984 0.2134 0.3390 1
O O14 2 0.2089 0.5788 0.4530 1
O O15 2 0.2336 0.1809 0.9133 1
O O16 2 0.2531 0.9102 0.4754 1
O O17 2 0.4025 0.6774 0.6507 1
O O18 2 0.4367 0.9792 0.1878 1
O O19 2 0.4520 0.6555 0.0972 1
O O20 2 0.4520 0.2825 0.6458 1
] | 4.374 | 0.057 | 0.6398 | 0.0602 |
MP | Te4Mo2WS2 | data_[Te4Mo2W1S2]
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
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4232]
_cell_length_b [3.4232]
_cell_length_c [31.7192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te4Mo2WS2]
_chemical_formula_sum '[Te4 Mo2 W1 S2]'
_cell_volume [321.9032]
_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
[
Te Te0 1 0.0000 0.0000 0.5196 1
Te Te1 1 0.0000 0.0000 0.6371 1
Te Te2 1 0.6667 0.3333 0.2878 1
Te Te3 1 0.6667 0.3333 0.4059 1
Mo Mo4 1 0.6667 0.3333 0.1157 1
Mo Mo5 1 0.6667 0.3333 0.5784 1
W W6 1 0.0000 0.0000 0.3469 1
S S7 1 0.0000 0.0000 0.0684 1
S S8 1 0.0000 0.0000 0.1629 1
] | 0.217 | 0.121 | 0.1148 | 0.1073 |
MP | CsH2CO3 | data_[Cs4H8C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2733]
_cell_length_b [10.9886]
_cell_length_c [6.2762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsH2CO3]
_chemical_formula_sum '[Cs4 H8 C4 O12]'
_cell_volume [403.8844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1097 0.6160 0.2911 1
H H1 4 0.3371 0.1381 0.8907 1
H H2 4 0.3486 0.2330 0.0836 1
C C3 4 0.4722 0.5603 0.9254 1
O O4 4 0.2749 0.6052 0.8687 1
O O5 4 0.3072 0.1473 0.0343 1
O O6 4 0.3629 0.1047 0.6255 1
] | 3.422 | 0.042 | 0.5797 | 0.0474 |
MP | LiCrFeO4 | data_[Li4Cr4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [5.8777]
_cell_length_b [5.8777]
_cell_length_c [8.3803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiCrFeO4]
_chemical_formula_sum '[Li4 Cr4 Fe4 O16]'
_cell_volume [289.5190]
_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 0.2685 0.5000 0.7500 1
Cr Cr1 4 0.0000 0.2649 0.5000 1
Fe Fe2 4 0.2441 0.2441 0.1250 1
O O3 8 0.0190 0.2335 0.7375 1
O O4 8 0.2319 0.4837 0.4933 1
] | 0.725 | 0.095 | 0.2599 | 0.0893 |
MP | B2H12C3(NO)6 | data_[B8H48C12N24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8217]
_cell_length_b [20.0152]
_cell_length_c [14.1180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B2H12C3(NO)6]
_chemical_formula_sum '[B8 H48 C12 N24 O24]'
_cell_volume [1079.8933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.3411 0.5101 0.3620 1
B B1 4 0.4464 0.6323 0.8326 1
H H2 4 0.1372 0.1576 0.9197 1
H H3 4 0.1374 0.5592 0.2457 1
H H4 4 0.1853 0.6464 0.3632 1
H H5 4 0.2054 0.0249 0.3959 1
H H6 4 0.2097 0.6810 0.7237 1
H H7 4 0.2283 0.7349 0.3543 1
H H8 4 0.2610 0.2053 0.0177 1
H H9 4 0.3001 0.0668 0.5028 1
H H10 4 0.3467 0.5552 0.4897 1
H H11 4 0.3525 0.0403 0.6859 1
H H12 4 0.4291 0.5799 0.6560 1
H H13 4 0.4520 0.1816 0.5450 1
C C14 4 0.0349 0.6875 0.2368 1
C C15 4 0.1294 0.2405 0.3995 1
C C16 4 0.1607 0.1268 0.3907 1
N N17 4 0.0054 0.7459 0.1886 1
N N18 4 0.0337 0.1267 0.3012 1
N N19 4 0.1402 0.6901 0.3273 1
N N20 4 0.1680 0.2029 0.9505 1
N N21 4 0.2271 0.0681 0.4329 1
N N22 4 0.2278 0.1829 0.4412 1
O O23 4 0.2546 0.5154 0.2677 1
O O24 4 0.2667 0.5617 0.4231 1
O O25 4 0.3235 0.6365 0.7402 1
O O26 4 0.4054 0.0736 0.6350 1
O O27 4 0.4189 0.6862 0.8920 1
O O28 4 0.4970 0.5475 0.6050 1
] | 4.599 | 0.005 | 0.6523 | 0.0088 |
MP | ErAgS2 | data_[Er4Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.3855]
_cell_length_b [5.3855]
_cell_length_c [12.1243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ErAgS2]
_chemical_formula_sum '[Er4 Ag4 S8]'
_cell_volume [351.6490]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0000 0.5000 1
Ag Ag1 4 0.0000 0.0000 0.0000 1
S S2 8 0.0000 0.0000 0.2753 1
] | 0.672 | 0.019 | 0.2479 | 0.0254 |
MP | BaZr(PO4)2 | data_[Ba2Zr2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6977]
_cell_length_b [5.3840]
_cell_length_c [8.0165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaZr(PO4)2]
_chemical_formula_sum '[Ba2 Zr2 P4 O16]'
_cell_volume [374.7914]
_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 0.5000 1
Zr Zr1 2 0.0000 0.0000 0.0000 1
P P2 4 0.1377 0.5000 0.7787 1
O O3 8 0.0376 0.2647 0.8099 1
O O4 4 0.1867 0.5000 0.5992 1
O O5 4 0.2265 0.0000 0.0882 1
] | 4.159 | 0.0 | 0.6273 | 0.0 |
MP | NaB6S4(I3O4)2 | data_[Na8B48S32I48O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [20.4421]
_cell_length_b [20.7438]
_cell_length_c [11.7966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaB6S4(I3O4)2]
_chemical_formula_sum '[Na8 B48 S32 I48 O64]'
_cell_volume [5002.2923]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0213 0.1089 0.6896 1
B B1 8 0.1680 0.2067 0.2718 1
B B2 8 0.2039 0.7067 0.8777 1
B B3 8 0.2133 0.1796 0.3931 1
B B4 8 0.2490 0.6800 0.7558 1
B B5 4 0.1623 0.2500 0.4030 1
B B6 4 0.1980 0.7500 0.7463 1
B B7 4 0.2229 0.2500 0.1808 1
B B8 4 0.2413 0.2500 0.4685 1
S S9 8 0.0441 0.5753 0.6235 1
S S10 8 0.1426 0.5473 0.2093 1
S S11 8 0.1583 0.0605 0.8825 1
S S12 4 0.0306 0.2500 0.9218 1
S S13 4 0.1099 0.7500 0.3490 1
I I14 8 0.0866 0.1514 0.2023 1
I I15 8 0.1219 0.6515 0.9444 1
I I16 8 0.1889 0.0898 0.4783 1
I I17 8 0.2246 0.5910 0.6662 1
I I18 4 0.0738 0.2500 0.5057 1
I I19 4 0.1065 0.7500 0.6514 1
I I20 4 0.2108 0.2500 0.9967 1
I I21 4 0.2487 0.7500 0.1523 1
O O22 8 0.0265 0.5854 0.5053 1
O O23 8 0.0309 0.1903 0.8569 1
O O24 8 0.0473 0.5087 0.6619 1
O O25 8 0.0721 0.5537 0.2229 1
O O26 8 0.0734 0.6904 0.3327 1
O O27 8 0.1120 0.0301 0.9584 1
O O28 8 0.1318 0.0932 0.7831 1
O O29 8 0.1836 0.5771 0.2948 1
] | 1.18 | 0.637 | 0.3458 | 0.3457 |
MP | ZnFeH4O2F5 | data_[Zn4Fe4H16O8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.6113]
_cell_length_b [11.0125]
_cell_length_c [6.5150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [ZnFeH4O2F5]
_chemical_formula_sum '[Zn4 Fe4 H16 O8 F20]'
_cell_volume [546.0855]
_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 0.2522 0.2402 1
Fe Fe1 4 0.2495 0.0000 0.9918 1
H H2 8 0.1043 0.1604 0.6104 1
H H3 8 0.1044 0.3334 0.8625 1
O O4 4 0.0000 0.1917 0.5381 1
O O5 4 0.0000 0.3147 0.9458 1
F F6 8 0.2076 0.1270 0.1958 1
F F7 8 0.2095 0.3744 0.2848 1
F F8 2 0.0000 0.0000 0.9063 1
F F9 2 0.0000 0.5000 0.5712 1
] | 1.791 | 0.004 | 0.4311 | 0.0073 |
MP | BaLa2O4 | data_[Ba4La8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6583]
_cell_length_b [12.0906]
_cell_length_c [11.9285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaLa2O4]
_chemical_formula_sum '[Ba4 La8 O16]'
_cell_volume [527.6087]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1101 0.7500 1
La La1 8 0.0000 0.3662 0.5725 1
O O2 8 0.0000 0.2629 0.1040 1
O O3 4 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.4541 0.7500 1
] | 2.683 | 0.065 | 0.5219 | 0.0667 |
MP | UB8O17 | data_[U4B32O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.6007]
_cell_length_b [16.6968]
_cell_length_c [11.1252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [UB8O17]
_chemical_formula_sum '[U4 B32 O68]'
_cell_volume [1226.1091]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.2603 0.2685 0.2460 1
B B1 4 0.0634 0.2694 0.9474 1
B B2 4 0.0982 0.0628 0.4936 1
B B3 4 0.1571 0.4418 0.7136 1
B B4 4 0.1844 0.0709 0.9155 1
B B5 4 0.2660 0.8080 0.0824 1
B B6 4 0.3080 0.2011 0.8104 1
B B7 4 0.4280 0.2983 0.9833 1
B B8 4 0.4454 0.4399 0.5771 1
O O9 4 0.0069 0.4878 0.6640 1
O O10 4 0.0514 0.2179 0.5903 1
O O11 4 0.0543 0.1073 0.9988 1
O O12 4 0.1035 0.4371 0.8312 1
O O13 4 0.1085 0.2429 0.8328 1
O O14 4 0.1948 0.0109 0.4081 1
O O15 4 0.2149 0.2894 0.0271 1
O O16 4 0.2572 0.1635 0.2175 1
O O17 4 0.2597 0.1041 0.5635 1
O O18 4 0.2749 0.3732 0.2763 1
O O19 4 0.2974 0.1175 0.8407 1
O O20 4 0.3123 0.4041 0.6546 1
O O21 4 0.3603 0.2249 0.4708 1
O O22 4 0.3825 0.2127 0.6882 1
O O23 4 0.4609 0.3781 0.9347 1
O O24 4 0.4686 0.4777 0.0809 1
O O25 4 0.4699 0.7589 0.3853 1
] | 0.32 | 0.145 | 0.1514 | 0.123 |
MP | K4V5CdClO15 | data_[K4V5Cd1Cl1O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4]
_cell_length_a [9.2526]
_cell_length_b [9.2526]
_cell_length_c [5.5113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [75]
_chemical_formula_structural [K4V5CdClO15]
_chemical_formula_sum '[K4 V5 Cd1 Cl1 O15]'
_cell_volume [471.8268]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1667 0.6759 0.4215 1
V V1 4 0.1441 0.3840 0.8958 1
V V2 1 0.5000 0.5000 0.8646 1
Cd Cd3 1 0.0000 0.0000 0.8461 1
Cl Cl4 1 0.0000 0.0000 0.3206 1
O O5 4 0.1206 0.2118 0.7938 1
O O6 4 0.1457 0.3890 0.1987 1
O O7 4 0.3085 0.4529 0.7725 1
O O8 2 0.0000 0.5000 0.7773 1
O O9 1 0.5000 0.5000 0.1590 1
] | 2.335 | 0.0 | 0.4899 | 0.0 |
MP | La(HO)3 | data_[La2H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6168]
_cell_length_b [3.8322]
_cell_length_c [6.6647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La(HO)3]
_chemical_formula_sum '[La2 H6 O6]'
_cell_volume [147.3304]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.1636 0.7500 0.8300 1
H H1 2 0.2161 0.7500 0.3561 1
H H2 2 0.3601 0.2500 0.1985 1
H H3 2 0.3645 0.2500 0.6486 1
O O4 2 0.1052 0.7500 0.4127 1
O O5 2 0.1933 0.2500 0.0985 1
O O6 2 0.4142 0.2500 0.8125 1
] | 3.832 | 0.002 | 0.6072 | 0.0042 |
MP | MnPbO3 | data_[Mn12Pb12O36]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.6078]
_cell_length_b [9.6814]
_cell_length_c [13.8559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnPbO3]
_chemical_formula_sum '[Mn12 Pb12 O36]'
_cell_volume [751.7425]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.0174 0.3370 0.6549 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
Pb Pb2 8 0.0005 0.3298 0.0893 1
Pb Pb3 4 0.0000 0.0107 0.7500 1
O O4 8 0.0618 0.1680 0.5799 1
O O5 8 0.1904 0.0845 0.3995 1
O O6 8 0.1969 0.4176 0.9417 1
O O7 8 0.2223 0.2625 0.7649 1
O O8 4 0.0000 0.4873 0.7500 1
] | 0.55 | 0.072 | 0.2182 | 0.0722 |
MP | Ba5(SnN3)2 | data_[Ba20Sn8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.2227]
_cell_length_b [7.3672]
_cell_length_c [14.7242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba5(SnN3)2]
_chemical_formula_sum '[Ba20 Sn8 N24]'
_cell_volume [1204.5188]
_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 0.0454 0.2751 0.9878 1
Ba Ba1 8 0.1574 0.0762 0.7109 1
Ba Ba2 4 0.0000 0.3847 0.2500 1
Sn Sn3 8 0.2218 0.1186 0.4240 1
N N4 8 0.0508 0.0224 0.3764 1
N N5 8 0.1439 0.4355 0.6573 1
N N6 8 0.1937 0.4146 0.4360 1
] | 1.401 | 0.222 | 0.3797 | 0.1684 |
MP | CsTe7 | data_[Cs16Te112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [19.3099]
_cell_length_b [19.3099]
_cell_length_c [13.6916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [CsTe7]
_chemical_formula_sum '[Cs16 Te112]'
_cell_volume [5105.2150]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2437 0.7563 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.0000 1
Cs Cs2 4 0.0000 0.5000 0.0067 1
Te Te3 16 0.0013 0.2520 0.0366 1
Te Te4 16 0.0491 0.1534 0.6720 1
Te Te5 16 0.0506 0.3475 0.8183 1
Te Te6 16 0.0620 0.1502 0.3027 1
Te Te7 16 0.0691 0.3564 0.2028 1
Te Te8 16 0.1547 0.1967 0.0066 1
Te Te9 16 0.1576 0.3052 0.5068 1
] | 0.112 | 0.096 | 0.0702 | 0.09 |
MP | CsPrS2 | data_[Cs2Pr2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2831]
_cell_length_b [4.2831]
_cell_length_c [16.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsPrS2]
_chemical_formula_sum '[Cs2 Pr2 S4]'
_cell_volume [257.1923]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.2500 1
Pr Pr1 2 0.0000 0.0000 0.0000 1
S S2 4 0.3333 0.6667 0.9060 1
] | 2.228 | 0.0 | 0.4793 | 0.0 |
MP | Li32Ti3Cr13O48 | data_[Li32Ti3Cr13O48]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0471]
_cell_length_b [8.7260]
_cell_length_c [19.5022]
_cell_angle_alpha [81.9315]
_cell_angle_beta [85.0794]
_cell_angle_gamma [89.6640]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li32Ti3Cr13O48]
_chemical_formula_sum '[Li32 Ti3 Cr13 O48]'
_cell_volume [847.2454]
_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 0.0008 0.4995 0.7499 1
Li Li1 1 0.0060 0.4988 0.2503 1
Li Li2 1 0.0078 0.8290 0.2495 1
Li Li3 1 0.0089 0.8308 0.7500 1
Li Li4 1 0.1244 0.6246 0.3750 1
Li Li5 1 0.1268 0.6250 0.8759 1
Li Li6 1 0.2381 0.4198 0.5002 1
Li Li7 1 0.2427 0.4214 0.0000 1
Li Li8 1 0.2508 0.7483 0.0003 1
Li Li9 1 0.2568 0.0805 0.4994 1
Li Li10 1 0.2584 0.7472 0.5000 1
Li Li11 1 0.2587 0.0789 0.0008 1
Li Li12 1 0.3744 0.8755 0.1250 1
Li Li13 1 0.3746 0.8742 0.6250 1
Li Li14 1 0.4844 0.6660 0.7508 1
Li Li15 1 0.4907 0.6699 0.2499 1
Li Li16 1 0.4973 0.0019 0.2497 1
Li Li17 1 0.4998 0.9999 0.7502 1
Li Li18 1 0.5074 0.3298 0.2499 1
Li Li19 1 0.5150 0.3338 0.7493 1
Li Li20 1 0.6244 0.1251 0.3745 1
Li Li21 1 0.6258 0.1254 0.8750 1
Li Li22 1 0.7426 0.9211 0.4998 1
Li Li23 1 0.7445 0.9218 0.0001 1
Li Li24 1 0.7450 0.2507 0.9997 1
Li Li25 1 0.7498 0.2511 0.5000 1
Li Li26 1 0.7562 0.5795 0.5006 1
Li Li27 1 0.7563 0.5793 0.9997 1
Li Li28 1 0.8747 0.3752 0.6246 1
Li Li29 1 0.8751 0.3748 0.1250 1
Li Li30 1 0.9912 0.1696 0.7502 1
Li Li31 1 0.9921 0.1698 0.2503 1
Ti Ti32 1 0.1295 0.2885 0.8736 1
Ti Ti33 1 0.6219 0.4617 0.3754 1
Ti Ti34 1 0.8718 0.7119 0.6251 1
Cr Cr35 1 0.1215 0.9525 0.8758 1
Cr Cr36 1 0.1238 0.2882 0.3750 1
Cr Cr37 1 0.1261 0.9532 0.3746 1
Cr Cr38 1 0.3676 0.2106 0.1247 1
Cr Cr39 1 0.3728 0.2022 0.6254 1
Cr Cr40 1 0.3772 0.5383 0.6246 1
Cr Cr41 1 0.3814 0.5402 0.1251 1
Cr Cr42 1 0.6221 0.7966 0.8760 1
Cr Cr43 1 0.6281 0.7979 0.3742 1
Cr Cr44 1 0.6287 0.4613 0.8751 1
Cr Cr45 1 0.8690 0.7103 0.1247 1
Cr Cr46 1 0.8760 0.0469 0.6247 1
Cr Cr47 1 0.8810 0.0401 0.1253 1
O O48 1 0.0343 0.8983 0.0686 1
O O49 1 0.0357 0.8964 0.5688 1
O O50 1 0.0640 0.2119 0.5690 1
O O51 1 0.0740 0.5725 0.0685 1
O O52 1 0.0775 0.5708 0.5678 1
O O53 1 0.0789 0.2156 0.0689 1
O O54 1 0.1710 0.0336 0.1814 1
O O55 1 0.1764 0.6771 0.1817 1
O O56 1 0.1784 0.6766 0.6831 1
O O57 1 0.1846 0.0390 0.6813 1
O O58 1 0.2157 0.3516 0.1814 1
O O59 1 0.2164 0.3549 0.6804 1
O O60 1 0.2862 0.1406 0.3192 1
O O61 1 0.2874 0.1396 0.8185 1
O O62 1 0.3145 0.8253 0.8179 1
O O63 1 0.3170 0.8261 0.3170 1
O O64 1 0.3195 0.4641 0.3183 1
O O65 1 0.3250 0.4669 0.8191 1
O O66 1 0.4229 0.2830 0.4311 1
O O67 1 0.4323 0.2873 0.9313 1
O O68 1 0.4334 0.9250 0.9330 1
O O69 1 0.4355 0.9246 0.4321 1
O O70 1 0.4626 0.6115 0.9313 1
O O71 1 0.4638 0.6101 0.4313 1
O O72 1 0.5341 0.3985 0.0688 1
O O73 1 0.5343 0.3924 0.5693 1
O O74 1 0.5673 0.0764 0.5671 1
O O75 1 0.5711 0.7152 0.5683 1
O O76 1 0.5719 0.0741 0.0681 1
O O77 1 0.5819 0.7166 0.0688 1
O O78 1 0.6693 0.5333 0.1812 1
O O79 1 0.6721 0.5335 0.6812 1
O O80 1 0.6764 0.1757 0.1816 1
O O81 1 0.6846 0.1751 0.6820 1
O O82 1 0.7133 0.8601 0.6816 1
O O83 1 0.7159 0.8522 0.1812 1
O O84 1 0.7829 0.6409 0.8201 1
O O85 1 0.7856 0.6458 0.3187 1
O O86 1 0.8142 0.9617 0.3185 1
O O87 1 0.8146 0.9597 0.8189 1
O O88 1 0.8260 0.3215 0.8162 1
O O89 1 0.8283 0.3202 0.3176 1
O O90 1 0.9202 0.4293 0.9326 1
O O91 1 0.9265 0.4274 0.4333 1
O O92 1 0.9361 0.7883 0.9314 1
O O93 1 0.9362 0.7900 0.4310 1
O O94 1 0.9649 0.1067 0.4301 1
O O95 1 0.9655 0.1042 0.9314 1
] | 0.959 | 0.019 | 0.3073 | 0.0254 |
MP | Bi4O5F2 | data_[Bi16O20F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2177]
_cell_length_b [8.5026]
_cell_length_c [9.0927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Bi4O5F2]
_chemical_formula_sum '[Bi16 O20 F8]'
_cell_volume [712.6374]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.2395 0.5332 0.7904 1
Bi Bi1 4 0.0170 0.7500 0.4346 1
Bi Bi2 4 0.0449 0.2500 0.9994 1
O O3 8 0.0251 0.0641 0.8362 1
O O4 8 0.1660 0.5610 0.4925 1
O O5 4 0.1795 0.7500 0.9246 1
F F6 4 0.0299 0.2500 0.3214 1
F F7 4 0.2193 0.7500 0.2534 1
] | 2.487 | 0.07 | 0.5044 | 0.0706 |
MP | EuPS3 | data_[Eu4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6912]
_cell_length_b [7.5680]
_cell_length_c [11.3475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [EuPS3]
_chemical_formula_sum '[Eu4 P4 S12]'
_cell_volume [474.9248]
_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 0.2112 0.6173 0.2496 1
P P1 4 0.1291 0.1047 0.0650 1
S S2 4 0.0887 0.7010 0.9406 1
S S3 4 0.2781 0.1868 0.9593 1
S S4 4 0.3669 0.5007 0.7604 1
] | 0.844 | 0.0 | 0.285 | 0.0 |
MP | Zr2N2O | data_[Zr8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5294]
_cell_length_b [5.5764]
_cell_length_c [10.3286]
_cell_angle_alpha [75.4669]
_cell_angle_beta [74.9257]
_cell_angle_gamma [60.6650]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr2N2O]
_chemical_formula_sum '[Zr8 N8 O4]'
_cell_volume [265.1789]
_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 1 0.0870 0.0663 0.7879 1
Zr Zr1 1 0.2009 0.1686 0.4637 1
Zr Zr2 1 0.3197 0.3091 0.0375 1
Zr Zr3 1 0.4120 0.4422 0.7128 1
Zr Zr4 1 0.5656 0.5797 0.2869 1
Zr Zr5 1 0.6922 0.6881 0.9620 1
Zr Zr6 1 0.8304 0.8166 0.5378 1
Zr Zr7 1 0.9208 0.9528 0.2127 1
N N8 1 0.0841 0.6753 0.8736 1
N N9 1 0.1120 0.4247 0.6281 1
N N10 1 0.1699 0.8673 0.3768 1
N N11 1 0.3839 0.0742 0.8745 1
N N12 1 0.4178 0.8288 0.6216 1
N N13 1 0.5775 0.1732 0.3699 1
N N14 1 0.6209 0.9197 0.1249 1
N N15 1 0.9212 0.3267 0.1214 1
O O16 1 0.3192 0.6202 0.1278 1
O O17 1 0.6795 0.3732 0.8759 1
O O18 1 0.8125 0.1291 0.6254 1
O O19 1 0.8729 0.5643 0.3788 1
] | 2.013 | 0.078 | 0.4566 | 0.0768 |
MP | Tb2WO6 | data_[Tb16W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
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 [16.4245]
_cell_length_b [11.1733]
_cell_length_c [5.4314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tb2WO6]
_chemical_formula_sum '[Tb16 W8 O48]'
_cell_volume [951.9534]
_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 8 0.1710 0.1147 0.3832 1
Tb Tb1 4 0.0000 0.1059 0.7500 1
Tb Tb2 4 0.0000 0.3664 0.2500 1
W W3 8 0.1529 0.3526 0.9338 1
O O4 8 0.0764 0.2363 0.0792 1
O O5 8 0.0781 0.4662 0.9792 1
O O6 8 0.0916 0.0158 0.5783 1
O O7 8 0.1023 0.2779 0.6165 1
O O8 8 0.2326 0.2942 0.2373 1
O O9 8 0.2333 0.4493 0.8529 1
] | 2.977 | 0.047 | 0.5464 | 0.0518 |
MP | Ba2SrI6 | data_[Ba8Sr4I24]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3299]
_cell_length_b [16.1591]
_cell_length_c [10.4533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2SrI6]
_chemical_formula_sum '[Ba8 Sr4 I24]'
_cell_volume [1574.6944]
_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 0.0539 0.3356 0.9920 1
Sr Sr1 4 0.0000 0.0476 0.7500 1
I I2 8 0.0712 0.1218 0.0518 1
I I3 8 0.1711 0.4794 0.6476 1
I I4 8 0.2282 0.2144 0.7117 1
] | 3.06 | 0.056 | 0.5529 | 0.0594 |
MP | VPNO6 | data_[V8P8N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.6531]
_cell_length_b [10.0963]
_cell_length_c [18.9727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [VPNO6]
_chemical_formula_sum '[V8 P8 N8 O48]'
_cell_volume [1274.4144]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.0358 0.5479 0.2578 1
P P1 8 0.2011 0.0577 0.3929 1
N N2 8 0.1334 0.7167 0.5848 1
O O3 8 0.0219 0.0266 0.3463 1
O O4 8 0.0331 0.2350 0.9314 1
O O5 8 0.0436 0.1078 0.7772 1
O O6 8 0.1164 0.6145 0.3549 1
O O7 8 0.2135 0.1106 0.2300 1
O O8 8 0.2149 0.0117 0.4661 1
] | 0.269 | 0.374 | 0.134 | 0.2433 |
MP | Sc2O3 | data_[Sc16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.4579]
_cell_length_b [9.3346]
_cell_length_c [9.9410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sc2O3]
_chemical_formula_sum '[Sc16 O24]'
_cell_volume [506.4637]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.1706 0.5299 0.8605 1
Sc Sc1 4 0.1768 0.8533 0.0582 1
Sc Sc2 4 0.1804 0.1622 0.8705 1
Sc Sc3 4 0.1850 0.8446 0.6466 1
O O4 4 0.0086 0.3247 0.9905 1
O O5 4 0.0226 0.6717 0.0021 1
O O6 4 0.0304 0.9825 0.4940 1
O O7 4 0.1585 0.1658 0.2336 1
O O8 4 0.1623 0.8384 0.2603 1
O O9 4 0.1656 0.4932 0.2712 1
] | 4.213 | 0.082 | 0.6305 | 0.0798 |
MP | Li2CoO3 | data_[Li8Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [4.9632]
_cell_length_b [8.8225]
_cell_length_c [5.0327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2CoO3]
_chemical_formula_sum '[Li8 Co4 O12]'
_cell_volume [209.2923]
_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 2 0.0000 0.1696 0.5000 1
Li Li1 2 0.0000 0.3342 0.0000 1
Li Li2 2 0.0000 0.4963 0.5000 1
Li Li3 2 0.0000 0.8396 0.5000 1
Co Co4 2 0.0000 0.6727 0.0000 1
Co Co5 2 0.0000 0.9976 0.0000 1
O O6 4 0.2207 0.8424 0.2330 1
O O7 4 0.2253 0.0065 0.7752 1
O O8 4 0.2497 0.1526 0.2267 1
] | 0.42 | 0.073 | 0.1826 | 0.0729 |
MP | V2SiO7 | data_[V8Si4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [8.3239]
_cell_length_b [8.3239]
_cell_length_c [8.3239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [V2SiO7]
_chemical_formula_sum '[V8 Si4 O28]'
_cell_volume [576.7506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1235 0.6235 0.8765 1
Si Si1 4 0.0000 0.0000 0.0000 1
O O2 24 0.0616 0.6815 0.4048 1
O O3 4 0.0000 0.0000 0.5000 1
] | 2.498 | 0.053 | 0.5054 | 0.0569 |
MP | Sr4LaMn5O15 | data_[Sr8La2Mn10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3271]
_cell_length_b [5.5166]
_cell_length_c [6.7149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr4LaMn5O15]
_chemical_formula_sum '[Sr8 La2 Mn10 O30]'
_cell_volume [584.0606]
_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 0.1004 0.5000 0.9007 1
Sr Sr1 4 0.2002 0.0000 0.2997 1
La La2 2 0.0000 0.0000 0.5000 1
Mn Mn3 4 0.1010 0.5000 0.4007 1
Mn Mn4 4 0.2010 0.0000 0.8022 1
Mn Mn5 2 0.0000 0.0000 0.0000 1
O O6 8 0.0485 0.2444 0.2047 1
O O7 8 0.1451 0.2474 0.5955 1
O O8 4 0.0984 0.0000 0.8941 1
O O9 4 0.2010 0.5000 0.3036 1
O O10 4 0.2500 0.2500 0.0000 1
O O11 2 0.0000 0.5000 0.5000 1
] | 0.293 | 0.061 | 0.1424 | 0.0635 |
MP | EuTlPS4 | data_[Eu4Tl4P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1517]
_cell_length_b [6.6396]
_cell_length_c [9.0063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [EuTlPS4]
_chemical_formula_sum '[Eu4 Tl4 P4 S16]'
_cell_volume [726.6464]
_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 0.1434 0.2500 0.3952 1
Tl Tl1 4 0.1037 0.2500 0.8686 1
P P2 4 0.1536 0.7500 0.6227 1
S S3 8 0.2441 0.0017 0.1335 1
S S4 4 0.0510 0.7500 0.8038 1
S S5 4 0.0669 0.7500 0.4266 1
] | 0.057 | 0.0 | 0.0417 | 0.0 |
MP | Li5Mn3O8 | data_[Li10Mn6O16]
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 [C2/m]
_cell_length_a [10.2583]
_cell_length_b [5.7508]
_cell_length_c [5.1656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2523]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5Mn3O8]
_chemical_formula_sum '[Li10 Mn6 O16]'
_cell_volume [284.0140]
_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 0.2472 0.5000 0.4926 1
Li Li1 4 0.2500 0.2500 0.0000 1
Li Li2 2 0.0000 0.5000 0.0000 1
Mn Mn3 4 0.0000 0.2529 0.5000 1
Mn Mn4 2 0.0000 0.0000 0.0000 1
O O5 8 0.1071 0.2403 0.2577 1
O O6 4 0.1154 0.5000 0.7187 1
O O7 4 0.1191 0.0000 0.7229 1
] | 0.005 | 0.036 | 0.0061 | 0.042 |
MP | Si2H2O5 | data_[Si8H8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [17.0039]
_cell_length_b [5.7232]
_cell_length_c [5.2222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Si2H2O5]
_chemical_formula_sum '[Si8 H8 O20]'
_cell_volume [491.7517]
_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 4 0.1579 0.3394 0.4744 1
Si Si1 4 0.3432 0.1532 0.6276 1
H H2 4 0.0865 0.0290 0.2722 1
H H3 4 0.4233 0.4424 0.8236 1
O O4 4 0.0905 0.1279 0.4292 1
O O5 4 0.1444 0.4813 0.7272 1
O O6 4 0.2482 0.2272 0.5275 1
O O7 4 0.3623 0.0334 0.9182 1
O O8 4 0.4033 0.3796 0.6434 1
] | 5.381 | 0.049 | 0.6916 | 0.0535 |
MP | K3Nb2Ag3S8 | data_[K12Nb8Ag12S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.0244]
_cell_length_b [5.9773]
_cell_length_c [14.4300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Nb2Ag3S8]
_chemical_formula_sum '[K12 Nb8 Ag12 S32]'
_cell_volume [1867.9957]
_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 0.1958 0.5582 0.1005 1
K K1 4 0.0000 0.0000 0.0000 1
Nb Nb2 8 0.1278 0.2841 0.2793 1
Ag Ag3 8 0.1269 0.2159 0.7852 1
Ag Ag4 4 0.0000 0.2829 0.2500 1
S S5 8 0.0460 0.4986 0.6532 1
S S6 8 0.0987 0.0751 0.3840 1
S S7 8 0.1581 0.0593 0.1837 1
S S8 8 0.2112 0.5005 0.8920 1
] | 1.952 | 0.0 | 0.4498 | 0.0 |
MP | K2NiAs2 | data_[K8Ni4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.6436]
_cell_length_b [14.0692]
_cell_length_c [5.7957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2NiAs2]
_chemical_formula_sum '[K8 Ni4 As8]'
_cell_volume [541.7226]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2078 0.7500 1
K K1 4 0.0000 0.4109 0.2500 1
Ni Ni2 4 0.0000 0.0000 0.0000 1
As As3 8 0.1846 0.1009 0.2500 1
] | 0.08 | 0.0 | 0.0543 | 0.0 |
MP | Tb(PO3)3 | data_[Tb16P48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.0118]
_cell_length_b [13.6101]
_cell_length_c [10.1794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tb(PO3)3]
_chemical_formula_sum '[Tb16 P48 O144]'
_cell_volume [3166.4956]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.1161 0.1361 0.2696 1
Tb Tb1 8 0.1349 0.3803 0.7339 1
P P2 8 0.0391 0.3192 0.4499 1
P P3 8 0.0530 0.2114 0.9265 1
P P4 8 0.1919 0.0356 0.5628 1
P P5 8 0.2160 0.4287 0.0672 1
P P6 8 0.2448 0.2940 0.2934 1
P P7 4 0.0000 0.0483 0.7500 1
P P8 4 0.0000 0.4708 0.2500 1
O O9 8 0.0024 0.2905 0.9402 1
O O10 8 0.0050 0.3969 0.1289 1
O O11 8 0.0127 0.1188 0.8761 1
O O12 8 0.0511 0.2352 0.3615 1
O O13 8 0.0544 0.0084 0.2324 1
O O14 8 0.0567 0.4743 0.7709 1
O O15 8 0.0840 0.1874 0.0603 1
O O16 8 0.0871 0.2487 0.8199 1
O O17 8 0.0904 0.3706 0.5241 1
O O18 8 0.1427 0.0909 0.4864 1
O O19 8 0.1794 0.0344 0.1699 1
O O20 8 0.1840 0.4910 0.1566 1
O O21 8 0.1853 0.3975 0.9362 1
O O22 8 0.1856 0.2541 0.3124 1
O O23 8 0.2034 0.2731 0.6834 1
O O24 8 0.2229 0.0202 0.9515 1
O O25 8 0.2424 0.3326 0.1436 1
O O26 8 0.2448 0.1092 0.6173 1
] | 5.66 | 0.0 | 0.7043 | 0.0 |
MP | Ti4Fe(BiO3)6 | data_[Ti16Fe4Bi24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [5.6106]
_cell_length_b [48.5989]
_cell_length_c [5.8277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Ti4Fe(BiO3)6]
_chemical_formula_sum '[Ti16 Fe4 Bi24 O72]'
_cell_volume [1589.0271]
_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
[
Ti Ti0 8 0.0000 0.0825 0.0266 1
Ti Ti1 8 0.0000 0.1661 0.0163 1
Fe Fe2 4 0.0000 0.0000 0.0134 1
Bi Bi3 8 0.0000 0.0376 0.5959 1
Bi Bi4 8 0.0000 0.1261 0.5811 1
Bi Bi5 8 0.0000 0.2243 0.6140 1
O O6 16 0.2421 0.0821 0.7190 1
O O7 16 0.2436 0.1595 0.7233 1
O O8 8 0.0000 0.0434 0.9617 1
O O9 8 0.0000 0.1217 0.9570 1
O O10 8 0.0000 0.2025 0.9734 1
O O11 8 0.2213 0.0000 0.7216 1
O O12 8 0.2500 0.2500 0.3051 1
] | 0.469 | 0.057 | 0.1965 | 0.0602 |
MP | Lu3InS6 | data_[Lu12In4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [13.2382]
_cell_length_b [16.4219]
_cell_length_c [3.7963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Lu3InS6]
_chemical_formula_sum '[Lu12 In4 S24]'
_cell_volume [825.2960]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0354 0.7758 0.2530 1
Lu Lu1 4 0.1904 0.3562 0.2520 1
Lu Lu2 4 0.2469 0.6114 0.2644 1
In In3 2 0.0000 0.0000 0.6263 1
In In4 2 0.0000 0.5000 0.7531 1
S S5 4 0.0207 0.6071 0.2535 1
S S6 4 0.1034 0.0943 0.2307 1
S S7 4 0.1088 0.8820 0.7512 1
S S8 4 0.1159 0.2565 0.7502 1
S S9 4 0.1794 0.7163 0.7601 1
S S10 4 0.1948 0.4797 0.7529 1
] | 1.164 | 0.046 | 0.3432 | 0.0509 |
MP | KB3O5 | data_[K8B24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7021]
_cell_length_b [8.8502]
_cell_length_c [9.1909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KB3O5]
_chemical_formula_sum '[K8 B24 O40]'
_cell_volume [765.2355]
_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 0.0782 0.3380 0.4413 1
B B1 8 0.0763 0.0418 0.9358 1
B B2 8 0.1737 0.2577 0.8179 1
B B3 8 0.2080 0.0015 0.2397 1
O O4 8 0.0814 0.0137 0.1008 1
O O5 8 0.0870 0.2022 0.9054 1
O O6 8 0.1659 0.0524 0.3730 1
O O7 8 0.1759 0.4118 0.7950 1
O O8 8 0.2476 0.3405 0.2466 1
] | 5.764 | 0.022 | 0.7089 | 0.0285 |
MP | Na2Li(NiO2)3 | data_[Na2Li1Ni3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.0223]
_cell_length_b [6.2028]
_cell_length_c [6.7388]
_cell_angle_alpha [72.3028]
_cell_angle_beta [77.8347]
_cell_angle_gamma [86.4996]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Li(NiO2)3]
_chemical_formula_sum '[Na2 Li1 Ni3 O6]'
_cell_volume [117.6475]
_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
[
Na Na0 2 0.3348 0.1688 0.3310 1
Li Li1 1 0.0000 0.5000 0.0000 1
Ni Ni2 2 0.3316 0.6629 0.3319 1
Ni Ni3 1 0.0000 0.0000 0.0000 1
O O4 2 0.1246 0.1074 0.6966 1
O O5 2 0.2044 0.5611 0.6430 1
O O6 2 0.4546 0.7588 0.0264 1
] | 0.225 | 0.017 | 0.1179 | 0.0232 |
MP | Na3La(BO3)2 | data_[Na12La4B8O24]
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
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 [6.7511]
_cell_length_b [8.9561]
_cell_length_c [12.3067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3La(BO3)2]
_chemical_formula_sum '[Na12 La4 B8 O24]'
_cell_volume [629.9296]
_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 0.1820 0.7366 0.1575 1
Na Na1 4 0.3870 0.0627 0.6066 1
Na Na2 4 0.4181 0.1888 0.8970 1
La La3 4 0.0149 0.6134 0.3547 1
B B4 4 0.1299 0.5681 0.8748 1
B B5 4 0.4179 0.0987 0.1393 1
O O6 4 0.0120 0.6356 0.7528 1
O O7 4 0.1765 0.6515 0.9808 1
O O8 4 0.1995 0.0800 0.3844 1
O O9 4 0.2537 0.5183 0.5854 1
O O10 4 0.3798 0.2109 0.2049 1
O O11 4 0.3870 0.6011 0.3691 1
] | 3.725 | 0.0 | 0.6003 | 0.0 |
MP | Na2FePCO7 | data_[Na12Fe6P6C6O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2483]
_cell_length_b [8.9543]
_cell_length_c [19.5954]
_cell_angle_alpha [89.9452]
_cell_angle_beta [89.9916]
_cell_angle_gamma [89.6430]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2FePCO7]
_chemical_formula_sum '[Na12 Fe6 P6 C6 O42]'
_cell_volume [920.8782]
_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
[
Na Na0 1 0.2196 0.9040 0.2488 1
Na Na1 1 0.2354 0.9156 0.9201 1
Na Na2 1 0.2361 0.9190 0.5864 1
Na Na3 1 0.2503 0.2656 0.3411 1
Na Na4 1 0.2512 0.2641 0.6715 1
Na Na5 1 0.2539 0.2611 0.9991 1
Na Na6 1 0.2544 0.2631 0.1641 1
Na Na7 1 0.7485 0.7351 0.8383 1
Na Na8 1 0.7493 0.7359 0.5049 1
Na Na9 1 0.7541 0.0652 0.0829 1
Na Na10 1 0.7631 0.0787 0.4197 1
Na Na11 1 0.7639 0.0809 0.7530 1
Fe Fe12 1 0.2120 0.6602 0.0826 1
Fe Fe13 1 0.2171 0.6545 0.7462 1
Fe Fe14 1 0.2173 0.6545 0.4125 1
Fe Fe15 1 0.7821 0.3522 0.2491 1
Fe Fe16 1 0.7825 0.3461 0.9127 1
Fe Fe17 1 0.7831 0.3456 0.5798 1
P P18 1 0.2887 0.5758 0.9166 1
P P19 1 0.2890 0.5755 0.5824 1
P P20 1 0.2925 0.5777 0.2488 1
P P21 1 0.7111 0.4246 0.7491 1
P P22 1 0.7118 0.4241 0.4165 1
P P23 1 0.7128 0.4259 0.0821 1
C C24 1 0.2699 0.9391 0.0831 1
C C25 1 0.2705 0.9342 0.7512 1
C C26 1 0.2708 0.9339 0.4180 1
C C27 1 0.7285 0.0699 0.2504 1
C C28 1 0.7295 0.0657 0.5846 1
C C29 1 0.7310 0.0651 0.9174 1
O O30 1 0.0451 0.8705 0.7531 1
O O31 1 0.0453 0.8704 0.4198 1
O O32 1 0.0467 0.8758 0.0829 1
O O33 1 0.1265 0.4324 0.9183 1
O O34 1 0.1280 0.4319 0.5855 1
O O35 1 0.1338 0.4301 0.2500 1
O O36 1 0.2241 0.6741 0.5193 1
O O37 1 0.2243 0.6754 0.8536 1
O O38 1 0.2308 0.6753 0.3117 1
O O39 1 0.2345 0.6728 0.1854 1
O O40 1 0.2372 0.6772 0.6450 1
O O41 1 0.2408 0.6747 0.9798 1
O O42 1 0.2917 0.0832 0.0831 1
O O43 1 0.2970 0.0742 0.7462 1
O O44 1 0.2977 0.0739 0.4135 1
O O45 1 0.4204 0.4627 0.0832 1
O O46 1 0.4242 0.4697 0.7458 1
O O47 1 0.4248 0.4686 0.4124 1
O O48 1 0.4647 0.8407 0.4200 1
O O49 1 0.4647 0.8412 0.7534 1
O O50 1 0.4653 0.8507 0.0830 1
O O51 1 0.5353 0.1585 0.5869 1
O O52 1 0.5354 0.1676 0.2505 1
O O53 1 0.5363 0.1576 0.9192 1
O O54 1 0.5748 0.5269 0.2500 1
O O55 1 0.5754 0.5295 0.9123 1
O O56 1 0.5761 0.5306 0.5790 1
O O57 1 0.6982 0.9318 0.2506 1
O O58 1 0.7030 0.9256 0.5794 1
O O59 1 0.7047 0.9250 0.9126 1
O O60 1 0.7626 0.3220 0.4790 1
O O61 1 0.7628 0.3224 0.8115 1
O O62 1 0.7697 0.3238 0.0193 1
O O63 1 0.7744 0.3225 0.1450 1
O O64 1 0.7758 0.3260 0.6861 1
O O65 1 0.7804 0.3242 0.3539 1
O O66 1 0.8726 0.5679 0.7522 1
O O67 1 0.8726 0.5674 0.4193 1
O O68 1 0.8745 0.5668 0.0826 1
O O69 1 0.9549 0.1292 0.5866 1
O O70 1 0.9561 0.1289 0.9196 1
O O71 1 0.9562 0.1345 0.2499 1
] | 2.427 | 0.021 | 0.4987 | 0.0275 |
MP | Li6Ti2O7 | data_[Li12Ti4O14]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1363]
_cell_length_b [5.8629]
_cell_length_c [9.9492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li6Ti2O7]
_chemical_formula_sum '[Li12 Ti4 O14]'
_cell_volume [279.9779]
_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 0.1849 0.0026 0.6286 1
Li Li1 4 0.2259 0.7167 0.3640 1
Li Li2 4 0.2324 0.2295 0.8678 1
Ti Ti3 4 0.2613 0.5059 0.6354 1
O O4 4 0.0046 0.2275 0.0020 1
O O5 4 0.0533 0.5064 0.7549 1
O O6 4 0.4937 0.7374 0.2446 1
O O7 2 0.5000 0.0000 0.0000 1
] | 2.373 | 0.018 | 0.4936 | 0.0243 |
MP | Y2GaAu | data_[Y4Ga2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.4911]
_cell_length_b [12.3293]
_cell_length_c [17.3601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2GaAu]
_chemical_formula_sum '[Y4 Ga2 Au2]'
_cell_volume [2459.5156]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2475 0.0000 0.0000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.132 | 2.564 | 0.0795 | 0.7376 |
MP | Li4Ti2Mn3O10 | data_[Li8Ti4Mn6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6269]
_cell_length_b [8.0223]
_cell_length_c [8.0919]
_cell_angle_alpha [81.7800]
_cell_angle_beta [66.7452]
_cell_angle_gamma [89.1312]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Ti2Mn3O10]
_chemical_formula_sum '[Li8 Ti4 Mn6 O20]'
_cell_volume [390.7739]
_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 0.1832 0.4266 0.3993 1
Li Li1 2 0.2501 0.7430 0.4849 1
Li Li2 2 0.3086 0.0928 0.5963 1
Li Li3 2 0.4015 0.7918 0.7691 1
Ti Ti4 2 0.1547 0.0544 0.3179 1
Ti Ti5 2 0.3344 0.4333 0.6798 1
Mn Mn6 2 0.0397 0.3554 0.1123 1
Mn Mn7 2 0.4643 0.1519 0.8918 1
Mn Mn8 1 0.0000 0.0000 0.0000 1
Mn Mn9 1 0.5000 0.5000 0.0000 1
O O10 2 0.0260 0.1458 0.5384 1
O O11 2 0.0972 0.5262 0.6436 1
O O12 2 0.0998 0.8668 0.7662 1
O O13 2 0.2111 0.2204 0.8346 1
O O14 2 0.2175 0.5545 0.9268 1
O O15 2 0.2869 0.9510 0.0628 1
O O16 2 0.2954 0.2776 0.1638 1
O O17 2 0.4097 0.9882 0.3476 1
O O18 2 0.4109 0.6282 0.2365 1
O O19 2 0.4728 0.3481 0.4577 1
] | 0.936 | 0.048 | 0.303 | 0.0526 |
MP | K2AlInCl6 | data_[K8Al4In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7018]
_cell_length_b [10.7018]
_cell_length_c [10.7018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2AlInCl6]
_chemical_formula_sum '[K8 Al4 In4 Cl24]'
_cell_volume [1225.6476]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Al Al1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2195 1
] | 2.926 | 0.091 | 0.5423 | 0.0864 |
MP | Bi2O3 | data_[Bi4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.0036]
_cell_length_b [3.7968]
_cell_length_c [7.3460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Bi2O3]
_chemical_formula_sum '[Bi4 O6]'
_cell_volume [183.6038]
_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 0.0144 0.0000 0.9847 1
Bi Bi1 2 0.4723 0.0000 0.4881 1
O O2 2 0.0692 0.5000 0.8324 1
O O3 2 0.3057 0.5000 0.4991 1
O O4 2 0.3434 0.0000 0.1507 1
] | 0.882 | 0.111 | 0.2926 | 0.1005 |
MP | ZnPt(CN)6 | data_[Zn4Pt4C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6862]
_cell_length_b [10.6862]
_cell_length_c [10.6862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZnPt(CN)6]
_chemical_formula_sum '[Zn4 Pt4 C24 N24]'
_cell_volume [1220.3099]
_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 0.0000 0.5000 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
C C2 24 0.0000 0.0000 0.1890 1
N N3 24 0.0000 0.0000 0.2979 1
] | 5.058 | 0.247 | 0.676 | 0.1818 |
MP | Th6CoBr15 | data_[Th12Co2Br30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Co 1.8800 1.3500 0.7683
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [11.7506]
_cell_length_b [11.7506]
_cell_length_c [11.7506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Th6CoBr15]
_chemical_formula_sum '[Th12 Co2 Br30]'
_cell_volume [1622.4879]
_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
[
Th Th0 12 0.0000 0.0000 0.2374 1
Co Co1 2 0.0000 0.0000 0.0000 1
Br Br2 24 0.0000 0.2494 0.2494 1
Br Br3 6 0.0000 0.0000 0.5000 1
] | 0.679 | 0.0 | 0.2495 | 0.0 |
MP | Li2B3O4F3 | data_[Li8B12O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9626]
_cell_length_b [8.8285]
_cell_length_c [12.4457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2B3O4F3]
_chemical_formula_sum '[Li8 B12 O16 F12]'
_cell_volume [545.2783]
_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 0.0856 0.3547 0.8966 1
Li Li1 4 0.1600 0.2937 0.4283 1
B B2 4 0.0216 0.5793 0.7302 1
B B3 4 0.0804 0.3185 0.6602 1
B B4 4 0.0911 0.0313 0.9611 1
O O5 4 0.0357 0.8734 0.9405 1
O O6 4 0.0418 0.1335 0.8708 1
O O7 4 0.0523 0.6739 0.8171 1
O O8 4 0.0594 0.4270 0.7482 1
F F9 4 0.0714 0.5799 0.4474 1
F F10 4 0.1320 0.7120 0.1449 1
F F11 4 0.1339 0.9495 0.4968 1
] | 6.573 | 0.0 | 0.7422 | 0.0 |
MP | Li3CrPCO7 | data_[Li12Cr4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4529]
_cell_length_b [8.6839]
_cell_length_c [9.9760]
_cell_angle_alpha [94.6369]
_cell_angle_beta [90.1005]
_cell_angle_gamma [90.2083]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3CrPCO7]
_chemical_formula_sum '[Li12 Cr4 P4 C4 O28]'
_cell_volume [557.1855]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0248 0.7269 0.1298 1
Li Li1 1 0.0306 0.7192 0.6237 1
Li Li2 1 0.2502 0.8986 0.3880 1
Li Li3 1 0.2514 0.8958 0.8814 1
Li Li4 1 0.2529 0.3502 0.5965 1
Li Li5 1 0.4705 0.7215 0.6245 1
Li Li6 1 0.4747 0.7267 0.1306 1
Li Li7 1 0.5144 0.2753 0.8626 1
Li Li8 1 0.5170 0.2746 0.3844 1
Li Li9 1 0.7407 0.1135 0.6065 1
Li Li10 1 0.7466 0.1065 0.1209 1
Li Li11 1 0.9827 0.2746 0.3864 1
Cr Cr12 1 0.0050 0.2620 0.8533 1
Cr Cr13 1 0.2529 0.3368 0.1179 1
Cr Cr14 1 0.7474 0.6637 0.8938 1
Cr Cr15 1 0.7498 0.6659 0.3967 1
P P16 1 0.2471 0.5877 0.8560 1
P P17 1 0.2498 0.5861 0.3588 1
P P18 1 0.7488 0.4099 0.6381 1
P P19 1 0.7498 0.4128 0.1408 1
C C20 1 0.2470 0.0344 0.6496 1
C C21 1 0.2489 0.0298 0.1475 1
C C22 1 0.7501 0.9678 0.3535 1
C C23 1 0.7536 0.9668 0.8518 1
O O24 1 0.0612 0.6867 0.9129 1
O O25 1 0.0636 0.6863 0.4150 1
O O26 1 0.2427 0.4210 0.9059 1
O O27 1 0.2457 0.0571 0.0225 1
O O28 1 0.2472 0.8911 0.6818 1
O O29 1 0.2486 0.1453 0.7485 1
O O30 1 0.2491 0.4206 0.4017 1
O O31 1 0.2492 0.0675 0.5274 1
O O32 1 0.2499 0.8898 0.1849 1
O O33 1 0.2501 0.5746 0.7016 1
O O34 1 0.2504 0.5813 0.2020 1
O O35 1 0.2519 0.1464 0.2392 1
O O36 1 0.4352 0.6820 0.9170 1
O O37 1 0.4368 0.6866 0.4157 1
O O38 1 0.5590 0.3139 0.5861 1
O O39 1 0.5632 0.3133 0.0823 1
O O40 1 0.7423 0.8488 0.7642 1
O O41 1 0.7483 0.4201 0.7974 1
O O42 1 0.7498 0.5782 0.5953 1
O O43 1 0.7498 0.9406 0.4784 1
O O44 1 0.7500 0.8499 0.2620 1
O O45 1 0.7502 0.4203 0.2960 1
O O46 1 0.7502 0.1083 0.3171 1
O O47 1 0.7516 0.5777 0.0931 1
O O48 1 0.7531 0.9493 0.9776 1
O O49 1 0.7645 0.1070 0.8077 1
O O50 1 0.9388 0.3141 0.0843 1
O O51 1 0.9413 0.3149 0.5895 1
] | 1.895 | 0.084 | 0.4433 | 0.0813 |
MP | Al4P4H11C3NO18 | data_[Al8P8H22C6N2O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.7082]
_cell_length_b [9.8524]
_cell_length_c [10.7496]
_cell_angle_alpha [75.0619]
_cell_angle_beta [73.7356]
_cell_angle_gamma [89.0314]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al4P4H11C3NO18]
_chemical_formula_sum '[Al8 P8 H22 C6 N2 O36]'
_cell_volume [951.9939]
_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 2 0.0478 0.8227 0.6595 1
Al Al1 2 0.2113 0.7663 0.1615 1
Al Al2 2 0.2244 0.4902 0.9206 1
Al Al3 2 0.4996 0.9780 0.8692 1
P P4 2 0.0323 0.4945 0.2059 1
P P5 2 0.2002 0.9643 0.3493 1
P P6 2 0.2307 0.8150 0.8615 1
P P7 2 0.4712 0.2749 0.9070 1
H H8 2 0.1821 0.3247 0.5419 1
H H9 2 0.2415 0.4990 0.4413 1
H H10 2 0.2775 0.2951 0.3045 1
H H11 2 0.2912 0.0197 0.0372 1
H H12 2 0.2978 0.4281 0.5872 1
H H13 2 0.3486 0.1258 0.5435 1
H H14 2 0.3947 0.4335 0.2243 1
H H15 2 0.4496 0.2704 0.2445 1
H H16 2 0.4751 0.8485 0.5705 1
H H17 2 0.4877 0.2116 0.5763 1
H H18 2 0.4998 0.4175 0.3879 1
C C19 2 0.2743 0.4024 0.5015 1
C C20 2 0.4057 0.3428 0.4215 1
C C21 2 0.4434 0.1996 0.4961 1
N N22 2 0.3802 0.3347 0.2903 1
O O23 2 0.0180 0.6412 0.6778 1
O O24 2 0.0877 0.6093 0.2541 1
O O25 2 0.0949 0.4524 0.8489 1
O O26 2 0.1193 0.8571 0.7820 1
O O27 2 0.1199 0.1031 0.3283 1
O O28 2 0.1463 0.8626 0.2831 1
O O29 2 0.1539 0.4521 0.0957 1
O O30 2 0.1562 0.8044 0.0110 1
O O31 2 0.1676 0.8961 0.5018 1
O O32 2 0.1762 0.1443 0.9827 1
O O33 2 0.2831 0.6679 0.8472 1
O O34 2 0.3610 0.9196 0.8033 1
O O35 2 0.3611 0.0013 0.2925 1
O O36 2 0.3637 0.9491 0.0532 1
O O37 2 0.3693 0.6678 0.1617 1
O O38 2 0.3846 0.4068 0.8806 1
O O39 2 0.4332 0.1666 0.8375 1
O O40 2 0.4428 0.2080 0.0596 1
] | 1.031 | 0.16 | 0.3205 | 0.1324 |
MP | Na3PrV2O8 | data_[Na3Pr1V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0578]
_cell_length_b [6.0578]
_cell_length_c [7.4113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na3PrV2O8]
_chemical_formula_sum '[Na3 Pr1 V2 O8]'
_cell_volume [235.5345]
_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
[
Na Na0 2 0.3333 0.6667 0.7010 1
Na Na1 1 0.0000 0.0000 0.0000 1
Pr Pr2 1 0.0000 0.0000 0.5000 1
V V3 2 0.3333 0.6667 0.2203 1
O O4 6 0.1760 0.3520 0.3040 1
O O5 2 0.3333 0.6667 0.9938 1
] | 3.47 | 0.105 | 0.5831 | 0.0964 |
MP | Sr2As2O7 | data_[Sr16As16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_3]
_cell_length_a [7.2489]
_cell_length_b [7.2489]
_cell_length_c [26.1195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [78]
_chemical_formula_structural [Sr2As2O7]
_chemical_formula_sum '[Sr16 As16 O56]'
_cell_volume [1372.4731]
_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 0.0267 0.3465 0.5732 1
Sr Sr1 4 0.1535 0.3956 0.9289 1
Sr Sr2 4 0.2274 0.7330 0.6767 1
Sr Sr3 4 0.2581 0.6234 0.3144 1
As As4 4 0.1051 0.8127 0.5415 1
As As5 4 0.1457 0.2338 0.6967 1
As As6 4 0.2215 0.4821 0.7988 1
As As7 4 0.2498 0.3551 0.1900 1
O O8 4 0.0003 0.0015 0.3162 1
O O9 4 0.0522 0.8313 0.1678 1
O O10 4 0.0537 0.5144 0.8434 1
O O11 4 0.0560 0.7174 0.9673 1
O O12 4 0.0569 0.3442 0.0212 1
O O13 4 0.0752 0.3676 0.7517 1
O O14 4 0.0920 0.3886 0.1425 1
O O15 4 0.1074 0.2252 0.2341 1
O O16 4 0.2153 0.5792 0.4168 1
O O17 4 0.2634 0.7004 0.5785 1
O O18 4 0.2730 0.3783 0.6588 1
O O19 4 0.3024 0.6756 0.7704 1
O O20 4 0.3296 0.5427 0.2215 1
O O21 4 0.3324 0.6158 0.0711 1
] | 3.248 | 0.0 | 0.5672 | 0.0 |
MP | Li4Fe3CoO8 | data_[Li4Fe3Co1O8]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0963]
_cell_length_b [5.5954]
_cell_length_c [6.4971]
_cell_angle_alpha [90.2501]
_cell_angle_beta [90.1567]
_cell_angle_gamma [90.2560]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe3CoO8]
_chemical_formula_sum '[Li4 Fe3 Co1 O8]'
_cell_volume [185.2674]
_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 0.4954 0.9175 0.3750 1
Li Li1 1 0.4967 0.4172 0.1244 1
Li Li2 1 0.9938 0.0812 0.6246 1
Li Li3 1 0.9957 0.5841 0.8768 1
Fe Fe4 1 0.4998 0.4178 0.6283 1
Fe Fe5 1 0.9942 0.0823 0.1235 1
Fe Fe6 1 0.9982 0.5840 0.3736 1
Co Co7 1 0.4955 0.9156 0.8722 1
O O8 1 0.3715 0.0733 0.1110 1
O O9 1 0.3746 0.5726 0.3862 1
O O10 1 0.3900 0.0904 0.6399 1
O O11 1 0.3957 0.5933 0.8692 1
O O12 1 0.8679 0.9238 0.8815 1
O O13 1 0.8756 0.4264 0.6156 1
O O14 1 0.8908 0.4102 0.1340 1
O O15 1 0.8909 0.9103 0.3641 1
] | 1.253 | 0.075 | 0.3575 | 0.0745 |
MP | CsLu(MoO4)2 | data_[Cs1Lu1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Lu 1.2700 1.7500 1.0010
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0018]
_cell_length_b [6.0018]
_cell_length_c [8.1654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CsLu(MoO4)2]
_chemical_formula_sum '[Cs1 Lu1 Mo2 O8]'
_cell_volume [254.7238]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Lu Lu1 1 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.3333 0.6667 0.2660 1
O O3 6 0.1682 0.3365 0.3367 1
O O4 2 0.3333 0.6667 0.0510 1
] | 3.69 | 0.0 | 0.598 | 0.0 |
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