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 | K3LiP2O7 | data_[K12Li4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [6.1362]
_cell_length_b [9.4988]
_cell_length_c [13.5305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [K3LiP2O7]
_chemical_formula_sum '[K12 Li4 P8 O28]'
_cell_volume [788.6455]
_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 0.1194 0.3429 0.1227 1
K K1 4 0.1342 0.0000 0.0000 1
Li Li2 4 0.0000 0.0121 0.7500 1
P P3 8 0.1330 0.3089 0.8445 1
O O4 8 0.0200 0.3249 0.5668 1
O O5 8 0.1603 0.0994 0.3520 1
O O6 8 0.1861 0.1547 0.8195 1
O O7 4 0.0000 0.3772 0.7500 1
] | 5.076 | 0.0 | 0.6769 | 0.0 |
MP | LiMg2Ir | data_[Li2Mg4Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.8871]
_cell_length_b [11.2936]
_cell_length_c [15.9208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiMg2Ir]
_chemical_formula_sum '[Li2 Mg4 Ir2]'
_cell_volume [1957.5348]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.2316 0.5000 0.5000 1
Ir Ir2 2 0.0000 0.5000 0.5000 1
] | 0.076 | 2.143 | 0.0522 | 0.6787 |
MP | BaCa2I6 | data_[Ba4Ca8I24]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3966]
_cell_length_b [10.3766]
_cell_length_c [17.5097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCa2I6]
_chemical_formula_sum '[Ba4 Ca8 I24]'
_cell_volume [1555.4681]
_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 0.0961 0.1802 0.9128 1
Ca Ca1 4 0.3240 0.6521 0.9249 1
Ca Ca2 4 0.4034 0.5402 0.2268 1
I I3 4 0.0745 0.0236 0.7256 1
I I4 4 0.0816 0.6542 0.4443 1
I I5 4 0.2232 0.0361 0.5380 1
I I6 4 0.3103 0.6628 0.7248 1
I I7 4 0.3931 0.1497 0.3757 1
I I8 4 0.4625 0.1090 0.0829 1
] | 3.361 | 0.094 | 0.5754 | 0.0886 |
MP | UH5Se2O9 | data_[U4H20Se8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
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 [P2_1/c]
_cell_length_a [8.9700]
_cell_length_b [11.3155]
_cell_length_c [13.8183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.6264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UH5Se2O9]
_chemical_formula_sum '[U4 H20 Se8 O36]'
_cell_volume [1095.7249]
_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 0.1830 0.1975 0.8145 1
H H1 4 0.0857 0.0191 0.4562 1
H H2 4 0.1750 0.0509 0.5071 1
H H3 4 0.3116 0.6251 0.0987 1
H H4 4 0.4106 0.6495 0.1373 1
H H5 4 0.4508 0.5874 0.7334 1
Se Se6 4 0.1854 0.5130 0.7054 1
Se Se7 4 0.2985 0.6290 0.4012 1
O O8 4 0.1035 0.7044 0.3613 1
O O9 4 0.1054 0.5893 0.7710 1
O O10 4 0.1663 0.2488 0.9301 1
O O11 4 0.2049 0.1347 0.7042 1
O O12 4 0.2550 0.0092 0.9271 1
O O13 4 0.2630 0.1149 0.2902 1
O O14 4 0.3333 0.6342 0.2991 1
O O15 4 0.4027 0.5940 0.7807 1
O O16 4 0.4816 0.6796 0.5433 1
] | 0.038 | 0.456 | 0.0304 | 0.2782 |
MP | KC2N3 | data_[K4C8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [8.4438]
_cell_length_b [6.6326]
_cell_length_c [7.4317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [KC2N3]
_chemical_formula_sum '[K4 C8 N12]'
_cell_volume [416.2079]
_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 0.3179 0.7500 0.0000 1
C C1 4 0.0632 0.1433 0.2500 1
C C2 4 0.3194 0.2354 0.7500 1
N N3 4 0.0765 0.6452 0.2500 1
N N4 4 0.2166 0.1193 0.2500 1
N N5 4 0.4251 0.1175 0.7500 1
] | 4.649 | 0.126 | 0.655 | 0.1107 |
MP | Rb2MnCl6 | data_[Rb8Mn4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1592]
_cell_length_b [10.1592]
_cell_length_c [10.1592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2MnCl6]
_chemical_formula_sum '[Rb8 Mn4 Cl24]'
_cell_volume [1048.5089]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2259 1
] | 1.204 | 0.0 | 0.3497 | 0.0 |
MP | Na2MoSeO6 | data_[Na8Mo4Se4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.4831]
_cell_length_b [8.4831]
_cell_length_c [8.4831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Na2MoSeO6]
_chemical_formula_sum '[Na8 Mo4 Se4 O24]'
_cell_volume [610.4681]
_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 0.0334 0.5334 0.9666 1
Na Na1 4 0.2483 0.7483 0.7517 1
Mo Mo2 4 0.0081 0.0081 0.0081 1
Se Se3 4 0.1731 0.8269 0.3269 1
O O4 12 0.0041 0.2555 0.0988 1
O O5 12 0.0150 0.5763 0.6899 1
] | 3.658 | 0.0 | 0.5959 | 0.0 |
MP | MgZr4O9 | data_[Mg4Zr16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [32.5224]
_cell_length_b [3.4652]
_cell_length_c [6.0760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgZr4O9]
_chemical_formula_sum '[Mg4 Zr16 O36]'
_cell_volume [684.4862]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.5000 1
Mg Mg1 2 0.0000 0.5000 0.0000 1
Zr Zr2 4 0.0799 0.5000 0.6880 1
Zr Zr3 4 0.1001 0.0000 0.1878 1
Zr Zr4 4 0.1883 0.5000 0.4037 1
Zr Zr5 4 0.2060 0.0000 0.8888 1
O O6 4 0.0169 0.5000 0.7034 1
O O7 4 0.0614 0.0000 0.4600 1
O O8 4 0.0653 0.5000 0.0669 1
O O9 4 0.1057 0.0000 0.8332 1
O O10 4 0.1232 0.5000 0.4043 1
O O11 4 0.1656 0.0000 0.1717 1
O O12 4 0.1788 0.5000 0.7639 1
O O13 4 0.2151 0.0000 0.5296 1
O O14 4 0.2290 0.5000 0.1209 1
] | 3.739 | 0.081 | 0.6012 | 0.079 |
MP | CsSm2Cu3Se5 | data_[Cs4Sm8Cu12Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2504]
_cell_length_b [14.6950]
_cell_length_c [17.6903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsSm2Cu3Se5]
_chemical_formula_sum '[Cs4 Sm8 Cu12 Se20]'
_cell_volume [1104.9345]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0613 0.2500 1
Sm Sm1 8 0.0000 0.1923 0.5904 1
Cu Cu2 8 0.0000 0.4174 0.5307 1
Cu Cu3 4 0.0000 0.3409 0.2500 1
Se Se4 8 0.0000 0.1689 0.0705 1
Se Se5 8 0.0000 0.4405 0.1099 1
Se Se6 4 0.0000 0.2351 0.7500 1
] | 1.254 | 0.011 | 0.3576 | 0.0164 |
MP | Li7FeO5F | data_[Li7Fe1O5F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4518]
_cell_length_b [5.5313]
_cell_length_c [5.6684]
_cell_angle_alpha [90.5468]
_cell_angle_beta [117.6363]
_cell_angle_gamma [116.2342]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7FeO5F]
_chemical_formula_sum '[Li7 Fe1 O5 F1]'
_cell_volume [130.7878]
_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 0.1641 0.2336 0.6731 1
Li Li1 1 0.1997 0.4745 0.3230 1
Li Li2 1 0.3032 0.6635 0.9641 1
Li Li3 1 0.4208 0.9274 0.6507 1
Li Li4 1 0.5934 0.1194 0.3139 1
Li Li5 1 0.7343 0.4910 0.6860 1
Li Li6 1 0.8736 0.7555 0.3558 1
Fe Fe7 1 0.9467 0.9580 0.9735 1
O O8 1 0.1034 0.8786 0.7611 1
O O9 1 0.1805 0.8069 0.2381 1
O O10 1 0.4995 0.6233 0.7558 1
O O11 1 0.8629 0.2170 0.7683 1
O O12 1 0.8851 0.0837 0.2423 1
F F13 1 0.5125 0.4255 0.2796 1
] | 0.719 | 0.063 | 0.2585 | 0.0651 |
MP | BF3 | data_[B8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8455]
_cell_length_b [14.2717]
_cell_length_c [7.5276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BF3]
_chemical_formula_sum '[B8 F24]'
_cell_volume [496.3163]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1368 0.1358 0.7666 1
B B1 4 0.4763 0.6161 0.2211 1
F F2 4 0.0709 0.6370 0.6528 1
F F3 4 0.2334 0.0551 0.7199 1
F F4 4 0.2506 0.2159 0.7302 1
F F5 4 0.2607 0.6463 0.0769 1
F F6 4 0.2951 0.0750 0.3063 1
F F7 4 0.4601 0.6282 0.3932 1
] | 8.142 | 0.001 | 0.797 | 0.0024 |
MP | Li3Sb2(PO4)3 | data_[Li12Sb8P12O48]
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
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 [14.2918]
_cell_length_b [9.4921]
_cell_length_c [8.5452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Sb2(PO4)3]
_chemical_formula_sum '[Li12 Sb8 P12 O48]'
_cell_volume [1015.1038]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1765 0.0391 0.6223 1
Li Li1 4 0.2500 0.2500 0.0000 1
Sb Sb2 8 0.0990 0.2624 0.1596 1
P P3 8 0.1773 0.4211 0.5702 1
P P4 4 0.0000 0.0905 0.7500 1
O O5 8 0.0642 0.3697 0.5065 1
O O6 8 0.0673 0.0024 0.6912 1
O O7 8 0.0818 0.1851 0.9114 1
O O8 8 0.1876 0.4124 0.0995 1
O O9 8 0.2212 0.3898 0.4419 1
O O10 8 0.2482 0.1459 0.2394 1
] | 3.603 | 0.07 | 0.5922 | 0.0706 |
MP | Ca(SmS2)2 | data_[Ca4Sm8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.4892]
_cell_length_b [8.4892]
_cell_length_c [8.5271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ca(SmS2)2]
_chemical_formula_sum '[Ca4 Sm8 S16]'
_cell_volume [614.5161]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Sm Sm1 8 0.1284 0.2500 0.6250 1
S S2 16 0.0737 0.1777 0.3058 1
] | 2.26 | 0.014 | 0.4825 | 0.0199 |
MP | MnTlF3 | data_[Mn1Tl1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3162]
_cell_length_b [4.3162]
_cell_length_c [4.3162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MnTlF3]
_chemical_formula_sum '[Mn1 Tl1 F3]'
_cell_volume [80.4078]
_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
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.5000 0.5000 0.5000 1
F F2 3 0.0000 0.0000 0.5000 1
] | 2.63 | 0.0 | 0.5173 | 0.0 |
MP | Mn2NiO4 | data_[Mn8Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7805]
_cell_length_b [5.8868]
_cell_length_c [9.2871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Mn2NiO4]
_chemical_formula_sum '[Mn8 Ni4 O16]'
_cell_volume [316.0293]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.2500 0.2500 0.7500 1
Ni Ni2 4 0.0000 0.2500 0.1304 1
O O3 8 0.0000 0.0236 0.7488 1
O O4 8 0.2287 0.2500 0.5009 1
] | 0.82 | 0.068 | 0.2801 | 0.069 |
MP | NaHf2(PO4)3 | data_[Na6Hf12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.8580]
_cell_length_b [8.8580]
_cell_length_c [22.8803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [NaHf2(PO4)3]
_chemical_formula_sum '[Na6 Hf12 P18 O72]'
_cell_volume [1554.7668]
_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 6 0.0000 0.0000 0.0000 1
Hf Hf1 12 0.0000 0.0000 0.1456 1
P P2 18 0.0000 0.2906 0.2500 1
O O3 36 0.0182 0.2006 0.1950 1
O O4 36 0.0237 0.1931 0.9125 1
] | 5.03 | 0.0 | 0.6746 | 0.0 |
MP | Ni3B7BrO13 | data_[Ni12B28Br4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [8.6121]
_cell_length_b [8.5957]
_cell_length_c [12.1746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Ni3B7BrO13]
_chemical_formula_sum '[Ni12 B28 Br4 O52]'
_cell_volume [901.2496]
_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
[
Ni Ni0 4 0.0130 0.5273 0.4954 1
Ni Ni1 4 0.0131 0.9723 0.4935 1
Ni Ni2 4 0.2423 0.7495 0.7682 1
B B3 4 0.0009 0.5017 0.2468 1
B B4 4 0.0029 0.9968 0.2464 1
B B5 4 0.0461 0.2499 0.6461 1
B B6 4 0.0942 0.2493 0.1735 1
B B7 4 0.2442 0.2460 0.4988 1
B B8 4 0.2465 0.4032 0.3270 1
B B9 4 0.2480 0.0960 0.3261 1
Br Br10 4 0.2205 0.7491 0.4829 1
O O11 4 0.0321 0.8380 0.7261 1
O O12 4 0.0371 0.0895 0.6425 1
O O13 4 0.0411 0.6689 0.2223 1
O O14 4 0.0493 0.4089 0.1515 1
O O15 4 0.0875 0.4571 0.3456 1
O O16 4 0.0875 0.0592 0.8411 1
O O17 4 0.1183 0.3292 0.5616 1
O O18 4 0.1415 0.1727 0.0719 1
O O19 4 0.1657 0.5201 0.7664 1
O O20 4 0.1694 0.9727 0.2667 1
O O21 4 0.1719 0.1248 0.4312 1
O O22 4 0.1773 0.3631 0.9301 1
O O23 4 0.2327 0.2503 0.2569 1
] | 3.153 | 0.0 | 0.5601 | 0.0 |
MP | Ba3SrO4 | data_[Ba3Sr1O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.5325]
_cell_length_b [5.5325]
_cell_length_c [5.5325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ba3SrO4]
_chemical_formula_sum '[Ba3 Sr1 O4]'
_cell_volume [169.3389]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.5000 1
Sr Sr1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
O O3 1 0.0000 0.0000 0.0000 1
] | 2.175 | 0.037 | 0.4738 | 0.0429 |
MP | Li3Ce2(BO3)3 | data_[Li12Ce8B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8847]
_cell_length_b [14.3338]
_cell_length_c [9.4593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Ce2(BO3)3]
_chemical_formula_sum '[Li12 Ce8 B12 O36]'
_cell_volume [732.1380]
_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 0.0927 0.7179 0.7923 1
Li Li1 4 0.0951 0.1650 0.5182 1
Li Li2 4 0.4366 0.6020 0.7920 1
Ce Ce3 4 0.1516 0.5045 0.3398 1
Ce Ce4 4 0.4435 0.1652 0.3079 1
B B5 4 0.1120 0.6639 0.5277 1
B B6 4 0.2359 0.5155 0.9861 1
B B7 4 0.3883 0.1756 0.9792 1
O O8 4 0.0008 0.6685 0.3685 1
O O9 4 0.1592 0.5757 0.5930 1
O O10 4 0.1777 0.7432 0.6176 1
O O11 4 0.1827 0.0653 0.3981 1
O O12 4 0.1871 0.6015 0.9151 1
O O13 4 0.2892 0.1687 0.8199 1
O O14 4 0.3414 0.5095 0.1455 1
O O15 4 0.4147 0.2390 0.5519 1
O O16 4 0.4555 0.0942 0.0660 1
] | 0.234 | 0.032 | 0.1213 | 0.0383 |
MP | ReSeCl | data_[Re24Se24Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [11.8828]
_cell_length_b [14.5561]
_cell_length_c [11.0233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [ReSeCl]
_chemical_formula_sum '[Re24 Se24 Cl24]'
_cell_volume [1906.6800]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 8 0.0648 0.2485 0.9058 1
Re Re1 8 0.1423 0.2484 0.6807 1
Re Re2 4 0.0000 0.1210 0.7500 1
Re Re3 4 0.0000 0.3765 0.7500 1
Se Se4 8 0.0758 0.1285 0.5346 1
Se Se5 8 0.0766 0.3707 0.5343 1
Se Se6 8 0.1988 0.1250 0.8334 1
Cl Cl7 8 0.1551 0.2526 0.1106 1
Cl Cl8 8 0.1914 0.3749 0.8311 1
Cl Cl9 4 0.0000 0.0442 0.2500 1
Cl Cl10 4 0.0000 0.4612 0.2500 1
] | 1.537 | 0.0 | 0.3987 | 0.0 |
MP | Li5Cr2O8 | data_[Li5Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1576]
_cell_length_b [5.3632]
_cell_length_c [7.8063]
_cell_angle_alpha [82.7214]
_cell_angle_beta [71.9103]
_cell_angle_gamma [65.5255]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Cr2O8]
_chemical_formula_sum '[Li5 Cr2 O8]'
_cell_volume [186.8168]
_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 0.0533 0.7284 0.4354 1
Li Li1 1 0.1846 0.7979 0.0148 1
Li Li2 1 0.2561 0.2774 0.1937 1
Li Li3 1 0.7694 0.7083 0.8194 1
Li Li4 1 0.9886 0.2406 0.5321 1
Cr Cr5 1 0.4025 0.2916 0.7617 1
Cr Cr6 1 0.6037 0.7030 0.2408 1
O O7 1 0.1458 0.4387 0.6484 1
O O8 1 0.2577 0.1527 0.9496 1
O O9 1 0.3074 0.9729 0.3677 1
O O10 1 0.4092 0.5471 0.1853 1
O O11 1 0.4908 0.5338 0.8090 1
O O12 1 0.7112 0.0435 0.6417 1
O O13 1 0.8051 0.7976 0.0419 1
O O14 1 0.8496 0.5251 0.3646 1
] | 0.545 | 0.063 | 0.2169 | 0.0651 |
MP | Cd(SbO3)2 | data_[Cd1Sb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.3265]
_cell_length_b [5.3265]
_cell_length_c [4.9253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Cd(SbO3)2]
_chemical_formula_sum '[Cd1 Sb2 O6]'
_cell_volume [121.0164]
_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
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.3333 0.6667 0.5000 1
O O2 6 0.0000 0.3666 0.2767 1
] | 1.414 | 0.0 | 0.3816 | 0.0 |
MP | Te7As5I | data_[Te14As10I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.0500]
_cell_length_b [4.0787]
_cell_length_c [14.0661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5635]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Te7As5I]
_chemical_formula_sum '[Te14 As10 I2]'
_cell_volume [808.4230]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.0140 0.5000 0.8552 1
Te Te1 2 0.0966 0.0000 0.6559 1
Te Te2 2 0.1752 0.0000 0.3797 1
Te Te3 2 0.2019 0.0000 0.0946 1
Te Te4 2 0.3261 0.5000 0.6284 1
Te Te5 2 0.4016 0.5000 0.3397 1
Te Te6 2 0.4885 0.0000 0.1451 1
As As7 2 0.0091 0.0000 0.0056 1
As As8 2 0.1337 0.5000 0.5440 1
As As9 2 0.1800 0.5000 0.2261 1
As As10 2 0.3220 0.0000 0.7669 1
As As11 2 0.3643 0.0000 0.4509 1
I I12 2 0.2868 0.5000 0.9080 1
] | 0.616 | 0.01 | 0.2347 | 0.0152 |
MP | SiO2 | data_[Si112O224]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [14.0168]
_cell_length_b [22.8040]
_cell_length_c [20.8559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si112 O224]'
_cell_volume [6666.3739]
_cell_formula_units_Z [112]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 16 0.1869 0.1282 0.0640 1
Si Si1 16 0.1927 0.1244 0.3071 1
Si Si2 16 0.2112 0.4332 0.8152 1
Si Si3 16 0.2129 0.0677 0.5690 1
Si Si4 8 0.0000 0.0282 0.8189 1
Si Si5 8 0.0000 0.0335 0.5678 1
Si Si6 8 0.0000 0.0487 0.3082 1
Si Si7 8 0.0000 0.0505 0.0541 1
Si Si8 8 0.1140 0.2500 0.1237 1
Si Si9 8 0.1156 0.2500 0.2763 1
O O10 16 0.0930 0.0913 0.0441 1
O O11 16 0.0937 0.4112 0.3011 1
O O12 16 0.0957 0.4318 0.8244 1
O O13 16 0.0967 0.0728 0.5728 1
O O14 16 0.1591 0.1925 0.0905 1
O O15 16 0.1669 0.1937 0.3094 1
O O16 16 0.2402 0.1080 0.7542 1
O O17 16 0.2440 0.4073 0.1191 1
O O18 16 0.2459 0.1083 0.3738 1
O O19 8 0.0000 0.0014 0.2512 1
O O20 8 0.0000 0.0155 0.3764 1
O O21 8 0.0000 0.0223 0.1258 1
O O22 8 0.1380 0.2500 0.1998 1
O O23 8 0.2500 0.0000 0.1969 1
O O24 8 0.2500 0.0000 0.4234 1
O O25 8 0.2500 0.0926 0.5000 1
O O26 8 0.2500 0.1369 0.0000 1
O O27 4 0.0000 0.0000 0.0000 1
O O28 4 0.0000 0.0000 0.5000 1
O O29 4 0.0000 0.2500 0.1130 1
O O30 4 0.0000 0.2500 0.2881 1
] | 5.517 | 0.023 | 0.6979 | 0.0295 |
MP | MnO2 | data_[Mn3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9295]
_cell_length_b [2.9295]
_cell_length_c [18.8779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MnO2]
_chemical_formula_sum '[Mn3 O6]'
_cell_volume [140.3024]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.0000 0.0000 1
O O1 6 0.0000 0.0000 0.2826 1
] | 1.579 | 0.061 | 0.4043 | 0.0635 |
MP | In(C2N3)3 | data_[In4C24N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.3719]
_cell_length_b [12.7359]
_cell_length_c [11.3279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [In(C2N3)3]
_chemical_formula_sum '[In4 C24 N36]'
_cell_volume [1063.5504]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.2811 0.2500 1
C C1 16 0.1553 0.1439 0.5823 1
C C2 8 0.1551 0.3882 0.7500 1
N N3 16 0.1961 0.3490 0.1200 1
N N4 8 0.0000 0.1347 0.5316 1
N N5 8 0.1969 0.1469 0.2500 1
N N6 4 0.0000 0.4346 0.7500 1
] | 3.543 | 0.195 | 0.5881 | 0.1532 |
MP | YSbMo2O9 | data_[Y8Sb8Mo16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0877]
_cell_length_b [14.3962]
_cell_length_c [10.8735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5922]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [YSbMo2O9]
_chemical_formula_sum '[Y8 Sb8 Mo16 O72]'
_cell_volume [1706.5811]
_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
[
Y Y0 4 0.0000 0.1258 0.7500 1
Y Y1 4 0.0000 0.3281 0.2500 1
Sb Sb2 8 0.1352 0.4847 0.0358 1
Mo Mo3 8 0.1528 0.1064 0.5251 1
Mo Mo4 8 0.2461 0.1880 0.1931 1
O O5 8 0.0175 0.4406 0.0996 1
O O6 8 0.0813 0.0142 0.3980 1
O O7 8 0.0846 0.2136 0.4317 1
O O8 8 0.1172 0.2619 0.7728 1
O O9 8 0.1318 0.0893 0.6736 1
O O10 8 0.1434 0.1632 0.0021 1
O O11 8 0.1746 0.2681 0.2480 1
O O12 8 0.1865 0.4079 0.4207 1
O O13 8 0.2136 0.4223 0.7027 1
] | 3.208 | 0.034 | 0.5642 | 0.0402 |
MP | HoSeO3F | data_[Ho4Se4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6399]
_cell_length_b [6.9645]
_cell_length_c [7.2407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HoSeO3F]
_chemical_formula_sum '[Ho4 Se4 O12 F4]'
_cell_volume [331.1038]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.1399 0.6402 0.3238 1
Se Se1 4 0.3506 0.1186 0.2892 1
O O2 4 0.1733 0.5316 0.6479 1
O O3 4 0.1742 0.1944 0.7799 1
O O4 4 0.4853 0.6860 0.3602 1
F F5 4 0.1677 0.6185 0.0251 1
] | 4.296 | 0.001 | 0.6354 | 0.0024 |
MP | Mg(ClO5)2 | data_[Mg2Cl4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2mc]
_cell_length_a [7.3214]
_cell_length_b [7.3214]
_cell_length_c [9.7429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [105]
_chemical_formula_structural [Mg(ClO5)2]
_chemical_formula_sum '[Mg2 Cl4 O20]'
_cell_volume [522.2423]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.5000 0.2487 1
Cl Cl1 2 0.0000 0.0000 0.0092 1
Cl Cl2 2 0.5000 0.5000 0.4851 1
O O3 8 0.1889 0.3019 0.2452 1
O O4 4 0.0000 0.1708 0.5892 1
O O5 4 0.3288 0.5000 0.9056 1
O O6 2 0.0000 0.5000 0.0465 1
O O7 2 0.0000 0.5000 0.4514 1
] | 0.001 | 0.959 | 0.0017 | 0.4433 |
MP | ThH10N4O17 | data_[Th8H80N32O136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [11.1980]
_cell_length_b [22.8955]
_cell_length_c [10.6174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [ThH10N4O17]
_chemical_formula_sum '[Th8 H80 N32 O136]'
_cell_volume [2722.1157]
_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
[
Th Th0 8 0.0000 0.0000 0.9964 1
H H1 16 0.0184 0.4655 0.2129 1
H H2 16 0.0259 0.1116 0.5915 1
H H3 16 0.0599 0.3685 0.4415 1
H H4 16 0.0634 0.4339 0.0308 1
H H5 16 0.0809 0.1262 0.9076 1
N N6 16 0.0164 0.2553 0.6988 1
N N7 16 0.0489 0.4232 0.7290 1
O O8 16 0.0075 0.1040 0.9340 1
O O9 16 0.0379 0.2901 0.2440 1
O O10 16 0.0465 0.4119 0.1086 1
O O11 16 0.0509 0.2041 0.1576 1
O O12 16 0.0582 0.0636 0.1940 1
O O13 16 0.0684 0.3920 0.8217 1
O O14 16 0.1171 0.1946 0.4118 1
O O15 16 0.1234 0.0082 0.4476 1
O O16 8 0.0000 0.0000 0.7684 1
] | 3.572 | 0.0 | 0.5901 | 0.0 |
MP | Ba3YI9 | data_[Ba12Y4I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.5964]
_cell_length_b [7.9861]
_cell_length_c [33.6732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ba3YI9]
_chemical_formula_sum '[Ba12 Y4 I36]'
_cell_volume [2310.4206]
_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 2 0.1779 0.4815 0.5696 1
Ba Ba1 2 0.2161 0.4710 0.8080 1
Ba Ba2 2 0.2853 0.0182 0.6917 1
Ba Ba3 2 0.3172 0.0144 0.9294 1
Ba Ba4 2 0.6810 0.0296 0.5668 1
Ba Ba5 2 0.7075 0.0023 0.3083 1
Y Y6 2 0.8001 0.4831 0.6937 1
Y Y7 2 0.8256 0.4550 0.9338 1
I I8 2 0.0618 0.2480 0.9889 1
I I9 2 0.1176 0.3591 0.4022 1
I I10 2 0.1397 0.3952 0.2020 1
I I11 2 0.3191 0.1074 0.3016 1
I I12 2 0.3423 0.1491 0.0989 1
I I13 2 0.3976 0.2367 0.5097 1
I I14 2 0.5152 0.3263 0.6343 1
I I15 2 0.5205 0.3122 0.7467 1
I I16 2 0.5319 0.3052 0.8725 1
I I17 2 0.5951 0.2646 0.9871 1
I I18 2 0.6487 0.1731 0.2035 1
I I19 2 0.6550 0.2230 0.4017 1
I I20 2 0.8401 0.4009 0.2914 1
I I21 2 0.8446 0.3365 0.1091 1
I I22 2 0.8877 0.3019 0.5047 1
I I23 2 0.9751 0.2053 0.6325 1
I I24 2 0.9793 0.1879 0.7463 1
I I25 2 0.9873 0.1929 0.8739 1
] | 2.7 | 0.048 | 0.5234 | 0.0526 |
MP | LiVPH4O7 | data_[Li8V8P8H32O56]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [9.0596]
_cell_length_b [9.1214]
_cell_length_c [13.1493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [LiVPH4O7]
_chemical_formula_sum '[Li8 V8 P8 H32 O56]'
_cell_volume [1086.6122]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.1207 0.5714 1
V V1 8 0.0000 0.1230 0.2117 1
P P2 8 0.2500 0.1225 0.7500 1
H H3 16 0.0841 0.1536 0.9678 1
H H4 16 0.2256 0.0176 0.4404 1
O O5 16 0.1482 0.2166 0.6819 1
O O6 16 0.1588 0.0259 0.8256 1
O O7 8 0.0000 0.1083 0.3349 1
O O8 8 0.0000 0.1716 0.0127 1
O O9 8 0.1617 0.0000 0.5000 1
] | 2.56 | 0.049 | 0.511 | 0.0535 |
MP | Tl2Pt(CN)4 | data_[Tl4Pt2C8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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 [P2_1/c]
_cell_length_a [6.3334]
_cell_length_b [7.3978]
_cell_length_c [10.0505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2Pt(CN)4]
_chemical_formula_sum '[Tl4 Pt2 C8 N8]'
_cell_volume [434.6827]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.3112 0.1534 0.0815 1
Pt Pt1 2 0.0000 0.0000 0.5000 1
C C2 4 0.0072 0.5019 0.2004 1
C C3 4 0.2778 0.6585 0.0657 1
N N4 4 0.0154 0.0064 0.8186 1
N N5 4 0.4312 0.7384 0.6065 1
] | 2.568 | 0.068 | 0.5118 | 0.069 |
MP | AuC5(SCl)4 | data_[Au4C20S16Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.1873]
_cell_length_b [11.4707]
_cell_length_c [8.1370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6481]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AuC5(SCl)4]
_chemical_formula_sum '[Au4 C20 S16 Cl16]'
_cell_volume [1410.6642]
_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
[
Au Au0 4 0.1434 0.0000 0.1143 1
C C1 8 0.0937 0.4402 0.6734 1
C C2 8 0.1367 0.2178 0.6028 1
C C3 4 0.0210 0.5000 0.9256 1
S S4 8 0.0488 0.3721 0.8344 1
S S5 8 0.1395 0.3510 0.5230 1
Cl Cl6 8 0.1507 0.2021 0.1265 1
Cl Cl7 4 0.0331 0.0000 0.2905 1
Cl Cl8 4 0.2480 0.5000 0.0702 1
] | 0.071 | 0.78 | 0.0495 | 0.392 |
MP | Na4FeO5 | data_[Na16Fe4O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6601]
_cell_length_b [10.0011]
_cell_length_c [10.0247]
_cell_angle_alpha [113.1577]
_cell_angle_beta [96.4629]
_cell_angle_gamma [96.0934]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4FeO5]
_chemical_formula_sum '[Na16 Fe4 O20]'
_cell_volume [511.3506]
_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 2 0.0012 0.3946 0.5968 1
Na Na1 2 0.0052 0.1953 0.8061 1
Na Na2 2 0.2418 0.9382 0.5480 1
Na Na3 2 0.2468 0.5457 0.9385 1
Na Na4 2 0.2753 0.1549 0.3538 1
Na Na5 2 0.2757 0.3611 0.1589 1
Na Na6 2 0.4973 0.0961 0.9017 1
Na Na7 1 0.0000 0.0000 0.0000 1
Na Na8 1 0.5000 0.5000 0.5000 1
Fe Fe9 2 0.2114 0.7625 0.7816 1
Fe Fe10 2 0.4880 0.7345 0.2923 1
O O11 2 0.0610 0.3483 0.3499 1
O O12 2 0.1160 0.7744 0.9511 1
O O13 2 0.1270 0.9307 0.7723 1
O O14 2 0.2038 0.1920 0.6047 1
O O15 2 0.2076 0.6032 0.1904 1
O O16 2 0.3229 0.5875 0.7238 1
O O17 2 0.3833 0.9045 0.3174 1
O O18 2 0.3985 0.3160 0.8820 1
O O19 2 0.4061 0.7103 0.4524 1
O O20 2 0.4709 0.1523 0.1521 1
] | 0.482 | 0.029 | 0.2001 | 0.0354 |
MP | Ba2SmSbO6 | data_[Ba8Sm4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6233]
_cell_length_b [8.6233]
_cell_length_c [8.6233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2SmSbO6]
_chemical_formula_sum '[Ba8 Sm4 Sb4 O24]'
_cell_volume [641.2447]
_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
Sm Sm1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2660 1
] | 3.605 | 0.0 | 0.5924 | 0.0 |
MP | Ce4Y2O11 | data_[Ce4Y2O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.8585]
_cell_length_b [3.8585]
_cell_length_c [16.3514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ce4Y2O11]
_chemical_formula_sum '[Ce4 Y2 O11]'
_cell_volume [243.4455]
_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
[
Ce Ce0 2 0.0000 0.5000 0.4167 1
Ce Ce1 2 0.0000 0.5000 0.7506 1
Y Y2 2 0.0000 0.5000 0.0932 1
O O3 2 0.0000 0.0000 0.1539 1
O O4 2 0.0000 0.0000 0.3291 1
O O5 2 0.5000 0.5000 0.1745 1
O O6 2 0.5000 0.5000 0.3369 1
O O7 1 0.0000 0.0000 0.5000 1
O O8 1 0.5000 0.5000 0.0000 1
O O9 1 0.5000 0.5000 0.5000 1
] | 1.825 | 0.059 | 0.4351 | 0.0618 |
MP | LaAlO3 | data_[La6Al6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [5.4114]
_cell_length_b [5.4114]
_cell_length_c [13.1883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LaAlO3]
_chemical_formula_sum '[La6 Al6 O18]'
_cell_volume [334.4557]
_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
[
La La0 6 0.0000 0.0000 0.2500 1
Al Al1 6 0.0000 0.0000 0.0000 1
O O2 18 0.0000 0.4608 0.7500 1
] | 4.019 | 0.0 | 0.6189 | 0.0 |
MP | P4Se3Br2 | data_[P32Se24Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7844]
_cell_length_b [16.2515]
_cell_length_c [13.3433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P4Se3Br2]
_chemical_formula_sum '[P32 Se24 Br16]'
_cell_volume [2638.5718]
_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 8 0.0189 0.3871 0.6332 1
P P1 8 0.0834 0.2264 0.4217 1
P P2 8 0.1191 0.4742 0.9138 1
P P3 8 0.1386 0.1397 0.3311 1
Se Se4 8 0.1035 0.2346 0.1915 1
Se Se5 8 0.1420 0.4809 0.7535 1
Se Se6 4 0.0000 0.0478 0.2500 1
Se Se7 4 0.0000 0.2949 0.7500 1
Br Br8 8 0.0988 0.1410 0.5649 1
Br Br9 8 0.2408 0.1100 0.9699 1
] | 2.014 | 0.0 | 0.4567 | 0.0 |
MP | Pd(SeBr3)2 | data_[Pd1Se2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0418]
_cell_length_b [7.3955]
_cell_length_c [9.3681]
_cell_angle_alpha [106.4682]
_cell_angle_beta [95.8089]
_cell_angle_gamma [91.7603]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pd(SeBr3)2]
_chemical_formula_sum '[Pd1 Se2 Br6]'
_cell_volume [332.6110]
_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
[
Pd Pd0 1 0.0000 0.5000 0.5000 1
Se Se1 2 0.3125 0.7145 0.6952 1
Br Br2 2 0.0826 0.9969 0.7127 1
Br Br3 2 0.2533 0.6740 0.9318 1
Br Br4 2 0.3086 0.6216 0.3550 1
] | 1.325 | 0.077 | 0.3685 | 0.076 |
MP | RbAu | data_[Rb1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2020]
_cell_length_b [4.2020]
_cell_length_c [4.2020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbAu]
_chemical_formula_sum '[Rb1 Au1]'
_cell_volume [74.1955]
_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
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Au Au1 1 0.0000 0.0000 0.0000 1
] | 0.37 | 0.0 | 0.1675 | 0.0 |
MP | Sr2NbGaO6 | data_[Sr4Nb2Ga2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.6346]
_cell_length_b [5.6346]
_cell_length_c [8.0381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr2NbGaO6]
_chemical_formula_sum '[Sr4 Nb2 Ga2 O12]'
_cell_volume [255.1977]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Nb Nb1 2 0.0000 0.0000 0.5000 1
Ga Ga2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2175 0.2816 0.0000 1
O O4 4 0.0000 0.0000 0.2495 1
] | 3.246 | 0.009 | 0.567 | 0.014 |
MP | Nb2Pb3O8 | data_[Nb6Pb9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [7.6450]
_cell_length_b [7.6751]
_cell_length_c [10.8460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Nb2Pb3O8]
_chemical_formula_sum '[Nb6 Pb9 O24]'
_cell_volume [636.4044]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.2417 0.0089 0.2513 1
Nb Nb1 2 0.2490 0.5091 0.2447 1
Nb Nb2 1 0.0000 0.2518 0.0000 1
Nb Nb3 1 0.0000 0.7432 0.5000 1
Pb Pb4 2 0.2655 0.5052 0.7531 1
Pb Pb5 2 0.2718 0.9892 0.7489 1
Pb Pb6 1 0.0000 0.2518 0.5000 1
Pb Pb7 1 0.5000 0.2472 0.0000 1
Pb Pb8 1 0.5000 0.2513 0.5000 1
Pb Pb9 1 0.5000 0.7495 0.5000 1
Pb Pb10 1 0.5000 0.7580 0.0000 1
O O11 2 0.0736 0.4308 0.1273 1
O O12 2 0.0745 0.5576 0.3828 1
O O13 2 0.0760 0.9379 0.3820 1
O O14 2 0.0771 0.0678 0.1236 1
O O15 2 0.2347 0.2542 0.9217 1
O O16 2 0.2347 0.7525 0.5801 1
O O17 2 0.2432 0.2494 0.3155 1
O O18 2 0.2529 0.7496 0.2031 1
O O19 2 0.4497 0.0370 0.1303 1
O O20 2 0.4514 0.4562 0.1317 1
O O21 2 0.4559 0.5341 0.3697 1
O O22 2 0.4577 0.9625 0.3678 1
] | 0.046 | 0.142 | 0.0353 | 0.1211 |
MP | PNO3 | data_[P16N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Cmce]
_cell_length_a [10.4236]
_cell_length_b [10.4343]
_cell_length_c [14.2813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [PNO3]
_chemical_formula_sum '[P16 N16 O48]'
_cell_volume [1553.2874]
_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
[
P P0 8 0.0000 0.0537 0.8644 1
P P1 8 0.2319 0.0000 0.0000 1
N N2 8 0.0000 0.2469 0.0812 1
N N3 8 0.2500 0.2086 0.2500 1
O O4 16 0.1209 0.0679 0.9246 1
O O5 16 0.2118 0.1094 0.4503 1
O O6 8 0.0000 0.0873 0.7651 1
O O7 8 0.0000 0.1783 0.1451 1
] | 0.675 | 0.896 | 0.2486 | 0.426 |
MP | Ag3P3HO9 | data_[Ag12P12H4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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/m]
_cell_length_a [11.3883]
_cell_length_b [10.6112]
_cell_length_c [9.3060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ag3P3HO9]
_chemical_formula_sum '[Ag12 P12 H4 O36]'
_cell_volume [895.5084]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.1703 0.3536 0.0362 1
Ag Ag1 4 0.0000 0.3239 0.5000 1
P P2 8 0.0767 0.1392 0.2634 1
P P3 4 0.2091 0.5000 0.4098 1
H H4 4 0.1789 0.5000 0.9474 1
O O5 8 0.0470 0.7757 0.7756 1
O O6 8 0.1666 0.1762 0.2020 1
O O7 8 0.1807 0.1184 0.4823 1
O O8 4 0.0054 0.0000 0.1929 1
O O9 4 0.0875 0.5000 0.4281 1
O O10 4 0.1676 0.5000 0.2225 1
] | 0.005 | 0.128 | 0.0061 | 0.112 |
MP | NiP(H4O3)3 | data_[Ni8P8H96O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [Pnnm]
_cell_length_a [11.3158]
_cell_length_b [18.5253]
_cell_length_c [7.3134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [NiP(H4O3)3]
_chemical_formula_sum '[Ni8 P8 H96 O72]'
_cell_volume [1533.0954]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.1996 0.6754 0.0000 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
Ni Ni2 2 0.0000 0.5000 0.5000 1
P P3 4 0.1131 0.8577 0.5000 1
P P4 4 0.2067 0.3130 0.0000 1
H H5 8 0.0058 0.3181 0.1834 1
H H6 8 0.0513 0.8668 0.1118 1
H H7 8 0.0777 0.7440 0.2626 1
H H8 8 0.0853 0.6317 0.3918 1
H H9 8 0.0940 0.1640 0.3184 1
H H10 8 0.1243 0.9849 0.3147 1
H H11 8 0.1261 0.5396 0.1079 1
H H12 8 0.1276 0.4244 0.2428 1
H H13 8 0.1506 0.0633 0.2266 1
H H14 8 0.1985 0.1821 0.1784 1
H H15 8 0.2079 0.4866 0.3272 1
H H16 8 0.2089 0.3039 0.3899 1
O O17 8 0.0533 0.8273 0.3253 1
O O18 8 0.0796 0.6930 0.2133 1
O O19 8 0.1244 0.4753 0.2929 1
O O20 8 0.1382 0.0115 0.1945 1
O O21 8 0.1444 0.3400 0.1767 1
O O22 8 0.1793 0.1526 0.2924 1
O O23 4 0.0229 0.8918 0.0000 1
O O24 4 0.0824 0.5989 0.5000 1
O O25 4 0.1177 0.9404 0.5000 1
O O26 4 0.1274 0.5719 0.0000 1
O O27 4 0.2196 0.2303 0.0000 1
O O28 4 0.2489 0.2843 0.5000 1
] | 4.135 | 0.106 | 0.6259 | 0.0971 |
MP | CsErZnSe3 | data_[Cs4Er4Zn4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1604]
_cell_length_b [16.2907]
_cell_length_c [10.9472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsErZnSe3]
_chemical_formula_sum '[Cs4 Er4 Zn4 Se12]'
_cell_volume [741.9542]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2559 0.7500 1
Er Er1 4 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.0000 0.4629 0.2500 1
Se Se3 8 0.0000 0.3853 0.0579 1
Se Se4 4 0.0000 0.0556 0.2500 1
] | 2.157 | 0.0 | 0.472 | 0.0 |
MP | LiZrPd2 | data_[Li2Zr2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9635]
_cell_length_b [11.2736]
_cell_length_c [15.9329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiZrPd2]
_chemical_formula_sum '[Li2 Zr2 Pd4]'
_cell_volume [1789.6515]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Zr Zr1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2354 0.5000 0.5000 1
] | 0.417 | 2.228 | 0.1817 | 0.6913 |
MP | BaSi2(H3O4)2 | data_[Ba4Si8H24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9319]
_cell_length_b [10.7499]
_cell_length_c [8.5564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaSi2(H3O4)2]
_chemical_formula_sum '[Ba4 Si8 H24 O32]'
_cell_volume [726.7639]
_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 0.2032 0.1474 0.1258 1
Si Si1 4 0.2996 0.7450 0.9679 1
Si Si2 4 0.4897 0.1175 0.7743 1
H H3 4 0.0046 0.6126 0.0466 1
H H4 4 0.0651 0.6412 0.7257 1
H H5 4 0.1184 0.0882 0.8060 1
H H6 4 0.1653 0.0367 0.4962 1
H H7 4 0.1837 0.6725 0.2351 1
H H8 4 0.4131 0.5660 0.1603 1
O O9 4 0.0023 0.5735 0.6692 1
O O10 4 0.1208 0.1180 0.4575 1
O O11 4 0.1447 0.7108 0.3364 1
O O12 4 0.2345 0.6303 0.0701 1
O O13 4 0.3056 0.1530 0.8214 1
O O14 4 0.3579 0.6345 0.5809 1
O O15 4 0.4655 0.7102 0.8723 1
O O16 4 0.4846 0.0285 0.2789 1
] | 5.058 | 0.015 | 0.676 | 0.021 |
MP | CsLi2Cl3 | data_[Cs4Li8Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.5959]
_cell_length_b [7.4736]
_cell_length_c [6.8858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CsLi2Cl3]
_chemical_formula_sum '[Cs4 Li8 Cl12]'
_cell_volume [648.2004]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1931 0.2500 1
Li Li1 8 0.1859 0.3507 0.7609 1
Cl Cl2 8 0.2467 0.1001 0.9418 1
Cl Cl3 4 0.0000 0.3150 0.7500 1
] | 5.326 | 0.0 | 0.689 | 0.0 |
MP | PbI2 | data_[Pb7I14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.6631]
_cell_length_b [4.6631]
_cell_length_c [53.2596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [PbI2]
_chemical_formula_sum '[Pb7 I14]'
_cell_volume [1002.9467]
_cell_formula_units_Z [7]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 1 0.0000 0.0000 0.8951 1
Pb Pb1 1 0.3333 0.6667 0.0382 1
Pb Pb2 1 0.3333 0.6667 0.1808 1
Pb Pb3 1 0.3333 0.6667 0.3238 1
Pb Pb4 1 0.3333 0.6667 0.4663 1
Pb Pb5 1 0.3333 0.6667 0.6090 1
Pb Pb6 1 0.3333 0.6667 0.7517 1
I I7 1 0.0000 0.0000 0.0030 1
I I8 1 0.0000 0.0000 0.1456 1
I I9 1 0.0000 0.0000 0.2887 1
I I10 1 0.0000 0.0000 0.4311 1
I I11 1 0.0000 0.0000 0.5738 1
I I12 1 0.0000 0.0000 0.7166 1
I I13 1 0.3333 0.6667 0.8599 1
I I14 1 0.6667 0.3333 0.0734 1
I I15 1 0.6667 0.3333 0.2160 1
I I16 1 0.6667 0.3333 0.3590 1
I I17 1 0.6667 0.3333 0.5014 1
I I18 1 0.6667 0.3333 0.6442 1
I I19 1 0.6667 0.3333 0.7869 1
I I20 1 0.6667 0.3333 0.9303 1
] | 2.402 | 0.001 | 0.4964 | 0.0024 |
MP | Sr(NdS2)2 | data_[Sr4Nd8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.7054]
_cell_length_b [8.7054]
_cell_length_c [8.6945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sr(NdS2)2]
_chemical_formula_sum '[Sr4 Nd8 S16]'
_cell_volume [658.8934]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Nd Nd1 8 0.1271 0.7500 0.6250 1
S S2 16 0.0757 0.6730 0.9415 1
] | 2.266 | 0.001 | 0.4831 | 0.0024 |
MP | NbGaO4 | data_[Nb4Ga4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7004]
_cell_length_b [3.8432]
_cell_length_c [6.7271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbGaO4]
_chemical_formula_sum '[Nb4 Ga4 O16]'
_cell_volume [312.3568]
_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 0.1033 0.0000 0.2330 1
Ga Ga1 4 0.1971 0.0000 0.8161 1
O O2 4 0.0542 0.0000 0.8649 1
O O3 4 0.1367 0.0000 0.5168 1
O O4 4 0.1390 0.5000 0.2041 1
O O5 4 0.2417 0.5000 0.8551 1
] | 3.401 | 0.0 | 0.5783 | 0.0 |
MP | Tb3TaO7 | data_[Tb12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.5438]
_cell_length_b [10.6015]
_cell_length_c [7.5250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Tb3TaO7]
_chemical_formula_sum '[Tb12 Ta4 O28]'
_cell_volume [601.8070]
_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
[
Tb Tb0 8 0.2324 0.2326 0.7454 1
Tb Tb1 4 0.0266 0.5000 0.5000 1
Ta Ta2 4 0.0025 0.0000 0.5000 1
O O3 8 0.1854 0.1272 0.4619 1
O O4 8 0.2027 0.1225 0.0277 1
O O5 4 0.0000 0.0662 0.7500 1
O O6 4 0.0000 0.3620 0.7500 1
O O7 4 0.0000 0.3706 0.2500 1
] | 3.449 | 0.0 | 0.5816 | 0.0 |
MP | SmFeH8C6(N3O2)2 | data_[Sm4Fe4H32C24N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.7114]
_cell_length_b [13.5946]
_cell_length_c [14.4021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SmFeH8C6(N3O2)2]
_chemical_formula_sum '[Sm4 Fe4 H32 C24 N24 O16]'
_cell_volume [1509.8244]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.3217 0.2500 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
H H2 16 0.1756 0.3058 0.6952 1
H H3 8 0.0000 0.2928 0.5552 1
H H4 8 0.0000 0.4042 0.5794 1
C C5 16 0.1987 0.0490 0.5953 1
C C6 8 0.0000 0.1449 0.0624 1
N N7 16 0.1951 0.4184 0.1445 1
N N8 8 0.0000 0.2196 0.1033 1
O O9 8 0.0000 0.3388 0.6075 1
O O10 8 0.2415 0.2836 0.7500 1
] | 2.119 | 0.343 | 0.468 | 0.2292 |
MP | Li3VCr3O8 | data_[Li9V3Cr9O24]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9226]
_cell_length_b [5.9226]
_cell_length_c [14.7243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3VCr3O8]
_chemical_formula_sum '[Li9 V3 Cr9 O24]'
_cell_volume [447.2859]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
V V1 3 -0.0000 -0.0000 0.0000 1
Cr Cr2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0136 0.5068 0.7394 1
O O4 6 0.0000 0.0000 0.2594 1
] | 1.274 | 0.038 | 0.3607 | 0.0438 |
MP | NiH4C2(S2N)2 | data_[Ni4H16C8S16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9477]
_cell_length_b [10.0939]
_cell_length_c [11.4498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.9362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH4C2(S2N)2]
_chemical_formula_sum '[Ni4 H16 C8 S16 N8]'
_cell_volume [804.3784]
_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
[
Ni Ni0 4 0.2188 0.6066 0.1735 1
H H1 4 0.2134 0.6024 0.6570 1
H H2 4 0.2727 0.2430 0.3216 1
H H3 4 0.2861 0.5340 0.8262 1
H H4 4 0.3514 0.1917 0.9937 1
C C5 4 0.0962 0.2069 0.3748 1
C C6 4 0.4618 0.0078 0.2735 1
S S7 4 0.0429 0.2226 0.4948 1
S S8 4 0.0826 0.6186 0.2803 1
S S9 4 0.3661 0.6028 0.0748 1
S S10 4 0.4804 0.0071 0.8434 1
N N11 4 0.2521 0.2466 0.8996 1
N N12 4 0.3087 0.5444 0.7492 1
] | 1.321 | 0.085 | 0.3679 | 0.082 |
MP | P2H9(CBr)3 | data_[P8H36C12Br12]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3021]
_cell_length_b [17.1614]
_cell_length_c [9.4511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H9(CBr)3]
_chemical_formula_sum '[P8 H36 C12 Br12]'
_cell_volume [1008.9303]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1619 0.1269 0.8310 1
P P1 4 0.1623 0.5850 0.7119 1
H H2 4 0.0431 0.2485 0.1910 1
H H3 4 0.0877 0.1020 0.5558 1
H H4 4 0.1674 0.2382 0.4102 1
H H5 4 0.2333 0.0227 0.6909 1
H H6 4 0.3312 0.2436 0.8234 1
H H7 4 0.3444 0.1318 0.1293 1
H H8 4 0.3598 0.0373 0.0581 1
H H9 4 0.3689 0.1130 0.7044 1
H H10 4 0.4719 0.6151 0.4404 1
C C11 4 0.1757 0.2313 0.8119 1
C C12 4 0.2190 0.0862 0.6816 1
C C13 4 0.3699 0.1000 0.0402 1
Br Br14 4 0.0073 0.0578 0.1967 1
Br Br15 4 0.2655 0.7168 0.6691 1
Br Br16 4 0.3420 0.5956 0.9944 1
] | 2.507 | 0.0 | 0.5062 | 0.0 |
MP | Mg2SiS4 | data_[Mg8Si4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8059]
_cell_length_b [7.4777]
_cell_length_c [5.9591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg2SiS4]
_chemical_formula_sum '[Mg8 Si4 S16]'
_cell_volume [570.6372]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.2312 0.2500 0.5080 1
Si Si2 4 0.0889 0.7500 0.5932 1
S S3 8 0.1656 0.5244 0.7468 1
S S4 4 0.0653 0.2500 0.2615 1
S S5 4 0.0925 0.7500 0.2376 1
] | 2.969 | 0.0 | 0.5458 | 0.0 |
MP | La2CoO4 | data_[La8Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.4875]
_cell_length_b [12.5470]
_cell_length_c [5.7484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [La2CoO4]
_chemical_formula_sum '[La8 Co4 O16]'
_cell_volume [395.7868]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0000 0.1380 0.5180 1
Co Co1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.1821 0.9265 1
O O3 8 0.2500 0.0195 0.2500 1
] | 0.361 | 0.05 | 0.1647 | 0.0544 |
MP | HfO2 | data_[Hf4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5564]
_cell_length_b [3.3336]
_cell_length_c [6.5050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfO2]
_chemical_formula_sum '[Hf4 O8]'
_cell_volume [120.4906]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.2487 0.7500 0.8921 1
O O1 4 0.0208 0.2500 0.6585 1
O O2 4 0.1395 0.2500 0.0766 1
] | 3.393 | 0.139 | 0.5777 | 0.1192 |
MP | Ho(AlCl4)3 | data_[Ho3Al9Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P3_112]
_cell_length_a [10.8002]
_cell_length_b [10.8002]
_cell_length_c [15.9802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [151]
_chemical_formula_structural [Ho(AlCl4)3]
_chemical_formula_sum '[Ho3 Al9 Cl36]'
_cell_volume [1614.2807]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 3 0.5045 0.0091 0.6667 1
Al Al1 6 0.1290 0.3660 0.3970 1
Al Al2 3 0.5373 0.2687 0.5000 1
Cl Cl3 6 0.0080 0.1674 0.4564 1
Cl Cl4 6 0.0314 0.4904 0.3765 1
Cl Cl5 6 0.1194 0.3460 0.0549 1
Cl Cl6 6 0.1574 0.4966 0.8717 1
Cl Cl7 6 0.4097 0.1994 0.6131 1
Cl Cl8 6 0.5030 0.1648 0.8154 1
] | 4.002 | 0.0 | 0.6179 | 0.0 |
MP | MoF3 | data_[Mo6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.3888]
_cell_length_b [5.3888]
_cell_length_c [14.6908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [MoF3]
_chemical_formula_sum '[Mo6 F18]'
_cell_volume [369.4596]
_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
[
Mo Mo0 6 0.0000 0.0000 0.0000 1
F F1 18 0.0000 0.3666 0.7500 1
] | 3.375 | 0.0 | 0.5764 | 0.0 |
MP | KH2CN5 | data_[K4H8C4N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3206]
_cell_length_b [9.9500]
_cell_length_c [7.0116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH2CN5]
_chemical_formula_sum '[K4 H8 C4 N20]'
_cell_volume [454.2012]
_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 0.2237 0.1215 0.7134 1
H H1 4 0.1878 0.7182 0.3310 1
H H2 4 0.3583 0.7071 0.2341 1
C C3 4 0.2503 0.6052 0.7314 1
N N4 4 0.1511 0.5217 0.8045 1
N N5 4 0.2107 0.1027 0.2777 1
N N6 4 0.2304 0.7438 0.7220 1
N N7 4 0.3377 0.0938 0.1928 1
N N8 4 0.3654 0.5372 0.6589 1
] | 4.016 | 0.0 | 0.6187 | 0.0 |
MP | Na5VO4 | data_[Na40V8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.0293]
_cell_length_b [18.2193]
_cell_length_c [10.7694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na5VO4]
_chemical_formula_sum '[Na40 V8 O32]'
_cell_volume [1183.0017]
_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 0.0804 0.1413 0.3043 1
Na Na1 8 0.0887 0.0639 0.5628 1
Na Na2 8 0.0917 0.5031 0.3322 1
Na Na3 8 0.0995 0.7475 0.9248 1
Na Na4 8 0.1079 0.6727 0.6771 1
V V5 8 0.1727 0.1223 0.0399 1
O O6 8 0.1447 0.6203 0.4521 1
O O7 8 0.1924 0.5454 0.1364 1
O O8 8 0.2341 0.7124 0.1242 1
O O9 8 0.2377 0.6253 0.8653 1
] | 0.216 | 0.078 | 0.1144 | 0.0768 |
MP | PH9C3Br3N | data_[P4H36C12Br12N4]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4133]
_cell_length_b [11.4446]
_cell_length_c [15.0321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH9C3Br3N]
_chemical_formula_sum '[P4 H36 C12 Br12 N4]'
_cell_volume [1062.4420]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2127 0.6729 0.9763 1
H H1 4 0.1113 0.6256 0.6069 1
H H2 4 0.1185 0.7316 0.1565 1
H H3 4 0.2745 0.6526 0.7219 1
H H4 4 0.3376 0.1614 0.3585 1
H H5 4 0.3515 0.1458 0.9307 1
H H6 4 0.3940 0.0823 0.8281 1
H H7 4 0.3972 0.2206 0.2578 1
H H8 4 0.4193 0.5537 0.5616 1
H H9 4 0.4321 0.6101 0.1753 1
C C10 4 0.2147 0.6902 0.6521 1
C C11 4 0.4686 0.1873 0.3284 1
C C12 4 0.4753 0.1200 0.8963 1
Br Br13 4 0.0009 0.0473 0.6488 1
Br Br14 4 0.0819 0.6563 0.4055 1
Br Br15 4 0.4732 0.1555 0.5637 1
N N16 4 0.3953 0.7226 0.6138 1
] | 2.663 | 0.134 | 0.5202 | 0.1159 |
MP | NaTi2(PO4)3 | data_[Na4Ti8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [P1]
_cell_length_a [8.7101]
_cell_length_b [8.7965]
_cell_length_c [12.2589]
_cell_angle_alpha [89.9111]
_cell_angle_beta [89.2807]
_cell_angle_gamma [89.9121]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaTi2(PO4)3]
_chemical_formula_sum '[Na4 Ti8 P12 O48]'
_cell_volume [939.1786]
_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 1 0.0816 0.9487 0.1866 1
Na Na1 1 0.4190 0.4483 0.3141 1
Na Na2 1 0.7060 0.2024 0.8327 1
Na Na3 1 0.8209 0.7147 0.6809 1
Ti Ti4 1 0.2417 0.4711 0.1079 1
Ti Ti5 1 0.2494 0.0316 0.8830 1
Ti Ti6 1 0.2505 0.5324 0.6177 1
Ti Ti7 1 0.2613 0.9719 0.3922 1
Ti Ti8 1 0.7391 0.9685 0.1148 1
Ti Ti9 1 0.7452 0.0330 0.6063 1
Ti Ti10 1 0.7516 0.5320 0.8928 1
Ti Ti11 1 0.7614 0.4699 0.3853 1
P P12 1 0.0268 0.7482 0.9949 1
P P13 1 0.1133 0.6144 0.3554 1
P P14 1 0.1147 0.8942 0.6451 1
P P15 1 0.3874 0.1150 0.1448 1
P P16 1 0.3880 0.3908 0.8544 1
P P17 1 0.4705 0.2490 0.5041 1
P P18 1 0.5318 0.7479 0.5002 1
P P19 1 0.6056 0.8848 0.8554 1
P P20 1 0.6100 0.6106 0.1462 1
P P21 1 0.8889 0.1106 0.3537 1
P P22 1 0.8926 0.3875 0.6444 1
P P23 1 0.9714 0.2470 0.0013 1
O O24 1 0.0630 0.0827 0.3580 1
O O25 1 0.0680 0.4068 0.6456 1
O O26 1 0.0680 0.3413 0.0806 1
O O27 1 0.0716 0.1605 0.9176 1
O O28 1 0.1303 0.6473 0.0668 1
O O29 1 0.1316 0.7209 0.6635 1
O O30 1 0.1317 0.8582 0.9315 1
O O31 1 0.1493 0.7841 0.3351 1
O O32 1 0.1827 0.5600 0.4634 1
O O33 1 0.1831 0.5144 0.2629 1
O O34 1 0.1845 0.9913 0.7363 1
O O35 1 0.1911 0.9416 0.5366 1
O O36 1 0.3152 0.0631 0.0372 1
O O37 1 0.3153 0.4411 0.9638 1
O O38 1 0.3175 0.0149 0.2372 1
O O39 1 0.3213 0.4924 0.7640 1
O O40 1 0.3563 0.2853 0.1661 1
O O41 1 0.3615 0.2191 0.8357 1
O O42 1 0.3643 0.1547 0.4302 1
O O43 1 0.3683 0.3591 0.5697 1
O O44 1 0.4245 0.6648 0.5813 1
O O45 1 0.4306 0.9044 0.8568 1
O O46 1 0.4352 0.5852 0.1433 1
O O47 1 0.4411 0.8520 0.4224 1
O O48 1 0.5592 0.1469 0.5844 1
O O49 1 0.5636 0.0895 0.1435 1
O O50 1 0.5646 0.4131 0.8597 1
O O51 1 0.5799 0.3349 0.4265 1
O O52 1 0.6235 0.6358 0.4287 1
O O53 1 0.6421 0.7815 0.1631 1
O O54 1 0.6485 0.8393 0.5685 1
O O55 1 0.6498 0.7163 0.8367 1
O O56 1 0.6738 0.9488 0.9614 1
O O57 1 0.6769 0.5097 0.2375 1
O O58 1 0.6788 0.9779 0.7600 1
O O59 1 0.6851 0.5613 0.0365 1
O O60 1 0.8089 0.0606 0.4616 1
O O61 1 0.8194 0.4808 0.7394 1
O O62 1 0.8239 0.0111 0.2609 1
O O63 1 0.8284 0.4515 0.5370 1
O O64 1 0.8454 0.2197 0.6624 1
O O65 1 0.8583 0.2821 0.3370 1
O O66 1 0.8610 0.3484 0.9347 1
O O67 1 0.8715 0.1375 0.0690 1
O O68 1 0.9209 0.8345 0.0750 1
O O69 1 0.9349 0.6539 0.9126 1
O O70 1 0.9364 0.5923 0.3549 1
O O71 1 0.9401 0.9270 0.6391 1
] | 2.567 | 0.038 | 0.5117 | 0.0438 |
MP | Zn11Fe25O48 | data_[Zn22Fe50O96]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4698]
_cell_length_b [18.1711]
_cell_length_c [10.4896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zn11Fe25O48]
_chemical_formula_sum '[Zn22 Fe50 O96]'
_cell_volume [1881.5116]
_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
[
Zn Zn0 4 0.3538 0.3340 0.5642 1
Zn Zn1 4 0.3545 0.1663 0.0619 1
Zn Zn2 4 0.4792 0.3334 0.9357 1
Zn Zn3 4 0.4797 0.1664 0.4384 1
Zn Zn4 2 0.3558 0.0000 0.5652 1
Zn Zn5 2 0.4792 0.0000 0.9359 1
Zn Zn6 2 0.4796 0.5000 0.4385 1
Fe Fe7 4 0.1648 0.4174 0.2519 1
Fe Fe8 4 0.1662 0.3332 0.9985 1
Fe Fe9 4 0.1663 0.4165 0.7498 1
Fe Fe10 4 0.1663 0.2507 0.2485 1
Fe Fe11 4 0.1664 0.0834 0.7500 1
Fe Fe12 4 0.1665 0.1666 0.5007 1
Fe Fe13 4 0.1672 0.7498 0.7508 1
Fe Fe14 4 0.1683 0.0842 0.2508 1
Fe Fe15 4 0.4167 0.1657 0.7506 1
Fe Fe16 4 0.4178 0.3327 0.2506 1
Fe Fe17 2 0.1660 0.5000 0.5015 1
Fe Fe18 2 0.1678 0.0000 0.9973 1
Fe Fe19 2 0.3532 0.5000 0.0626 1
Fe Fe20 2 0.4157 0.5000 0.7455 1
Fe Fe21 2 0.4181 0.0000 0.2520 1
O O22 4 0.0421 0.4210 0.3621 1
O O23 4 0.0466 0.7427 0.8696 1
O O24 4 0.0466 0.2429 0.3693 1
O O25 4 0.0469 0.0904 0.3689 1
O O26 4 0.0469 0.3336 0.6415 1
O O27 4 0.0470 0.1667 0.1401 1
O O28 4 0.0472 0.4097 0.8714 1
O O29 4 0.0478 0.0761 0.8698 1
O O30 4 0.0572 0.8331 0.6307 1
O O31 4 0.0580 0.3336 0.1282 1
O O32 4 0.2755 0.1672 0.3697 1
O O33 4 0.2768 0.6670 0.8711 1
O O34 4 0.2836 0.0761 0.1286 1
O O35 4 0.2860 0.0902 0.6303 1
O O36 4 0.2864 0.1665 0.8594 1
O O37 4 0.2869 0.2425 0.6312 1
O O38 4 0.2869 0.3336 0.3584 1
O O39 4 0.2871 0.2576 0.1292 1
O O40 4 0.2887 0.4122 0.1264 1
O O41 4 0.2907 0.4212 0.6403 1
O O42 2 0.0463 0.5000 0.1389 1
O O43 2 0.0469 0.0000 0.6398 1
O O44 2 0.0499 0.0000 0.1264 1
O O45 2 0.0563 0.5000 0.6405 1
O O46 2 0.2771 0.0000 0.8685 1
O O47 2 0.2778 0.5000 0.3627 1
O O48 2 0.2846 0.0000 0.3595 1
O O49 2 0.2891 0.5000 0.8677 1
] | 0.915 | 0.012 | 0.299 | 0.0176 |
MP | MoPO5 | data_[Mo4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pnma]
_cell_length_a [7.6597]
_cell_length_b [6.4668]
_cell_length_c [7.5708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MoPO5]
_chemical_formula_sum '[Mo4 P4 O20]'
_cell_volume [375.0108]
_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
[
Mo Mo0 4 0.1651 0.7500 0.7281 1
P P1 4 0.1262 0.2500 0.6170 1
O O2 8 0.1309 0.0602 0.7406 1
O O3 4 0.0458 0.7500 0.4914 1
O O4 4 0.1122 0.2500 0.1761 1
O O5 4 0.2155 0.7500 0.9912 1
] | 1.216 | 0.023 | 0.3516 | 0.0295 |
MP | Rb4Cu8(GeS4)3 | data_[Rb16Cu32Ge12S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4c2]
_cell_length_a [12.3376]
_cell_length_b [12.3376]
_cell_length_c [18.4433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [120]
_chemical_formula_structural [Rb4Cu8(GeS4)3]
_chemical_formula_sum '[Rb16 Cu32 Ge12 S48]'
_cell_volume [2807.3428]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0000 0.5000 0.1514 1
Rb Rb1 8 0.1760 0.3240 0.0000 1
Cu Cu2 16 0.0002 0.1812 0.3407 1
Cu Cu3 16 0.0033 0.1794 0.1574 1
Ge Ge4 8 0.2494 0.7506 0.2500 1
Ge Ge5 4 0.0000 0.0000 0.0000 1
S S6 16 0.0689 0.2802 0.2491 1
S S7 16 0.1028 0.1088 0.4272 1
S S8 16 0.1776 0.8196 0.1472 1
] | 0.803 | 0.005 | 0.2766 | 0.0088 |
MP | BN | data_[B3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.5117]
_cell_length_b [2.5117]
_cell_length_c [10.9834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BN]
_chemical_formula_sum '[B3 N3]'
_cell_volume [60.0063]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 3 0.0000 0.0000 0.9996 1
N N1 3 0.0000 0.0000 0.3328 1
] | 4.389 | 0.0 | 0.6407 | 0.0 |
MP | AlFe3(SO7)6 | data_[Al2Fe6S12O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [10.9279]
_cell_length_b [10.9279]
_cell_length_c [17.2837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [AlFe3(SO7)6]
_chemical_formula_sum '[Al2 Fe6 S12 O84]'
_cell_volume [1787.4822]
_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 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.3333 0.6667 0.9998 1
Fe Fe2 2 0.3333 0.6667 0.7500 1
S S3 12 0.1714 0.4146 0.8770 1
O O4 12 0.0289 0.3494 0.9097 1
O O5 12 0.0665 0.1589 0.0609 1
O O6 12 0.1057 0.3148 0.6551 1
O O7 12 0.1347 0.5152 0.2386 1
O O8 12 0.1783 0.5177 0.8155 1
O O9 12 0.2049 0.5845 0.0745 1
O O10 12 0.2160 0.4984 0.5614 1
] | 0.022 | 0.781 | 0.0198 | 0.3923 |
MP | Hg3Bi2(TeCl4)2 | data_[Hg12Bi8Te8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.0325]
_cell_length_b [7.8616]
_cell_length_c [13.7381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg3Bi2(TeCl4)2]
_chemical_formula_sum '[Hg12 Bi8 Te8 Cl32]'
_cell_volume [1887.0896]
_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 8 0.2468 0.0143 0.7562 1
Hg Hg1 4 0.2500 0.2500 0.5000 1
Bi Bi2 8 0.0421 0.2313 0.9388 1
Te Te3 8 0.1662 0.2483 0.3064 1
Cl Cl4 8 0.0007 0.1064 0.1110 1
Cl Cl5 8 0.1018 0.4801 0.5348 1
Cl Cl6 8 0.1018 0.2696 0.7781 1
Cl Cl7 8 0.1735 0.1068 0.0240 1
] | 3.006 | 0.0 | 0.5487 | 0.0 |
MP | Ba2YGaTe5 | data_[Ba8Y4Ga4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5221]
_cell_length_b [20.4470]
_cell_length_c [14.3511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2YGaTe5]
_chemical_formula_sum '[Ba8 Y4 Ga4 Te20]'
_cell_volume [1326.9385]
_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 0.1210 0.1825 1
Ba Ba1 4 0.0000 0.1275 0.8209 1
Y Y2 4 0.0000 0.2051 0.5206 1
Ga Ga3 4 0.0000 0.4409 0.9242 1
Te Te4 4 0.0000 0.0455 0.5323 1
Te Te5 4 0.0000 0.2959 0.1648 1
Te Te6 4 0.0000 0.3132 0.8673 1
Te Te7 4 0.0000 0.3521 0.5031 1
Te Te8 4 0.0000 0.4983 0.2639 1
] | 0.422 | 0.016 | 0.1831 | 0.0221 |
MP | SrGd2O4 | data_[Sr4Gd8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2520]
_cell_length_b [3.4868]
_cell_length_c [12.1505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrGd2O4]
_chemical_formula_sum '[Sr4 Gd8 O16]'
_cell_volume [434.3352]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2473 0.7500 0.6483 1
Gd Gd1 4 0.0763 0.7500 0.3883 1
Gd Gd2 4 0.0793 0.7500 0.8879 1
O O3 4 0.0119 0.2500 0.2842 1
O O4 4 0.0743 0.7500 0.0784 1
O O5 4 0.1280 0.2500 0.5201 1
O O6 4 0.2127 0.2500 0.8212 1
] | 3.077 | 0.011 | 0.5543 | 0.0164 |
MP | BiOF | data_[Bi16O16F16]
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 [Pbca]
_cell_length_a [5.6775]
_cell_length_b [11.8013]
_cell_length_c [11.6288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BiOF]
_chemical_formula_sum '[Bi16 O16 F16]'
_cell_volume [779.1420]
_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
[
Bi Bi0 8 0.2299 0.0311 0.6385 1
Bi Bi1 8 0.2455 0.7480 0.8838 1
O O2 8 0.0063 0.1313 0.7662 1
O O3 8 0.0409 0.1522 0.5212 1
F F4 8 0.0203 0.1105 0.2564 1
F F5 8 0.0347 0.1169 0.9960 1
] | 3.132 | 0.054 | 0.5585 | 0.0577 |
MP | Li21(Co4O9)2 | data_[Li21Co8O18]
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 [P1]
_cell_length_a [7.6933]
_cell_length_b [7.8003]
_cell_length_c [9.7340]
_cell_angle_alpha [75.3399]
_cell_angle_beta [77.5307]
_cell_angle_gamma [60.6530]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li21(Co4O9)2]
_chemical_formula_sum '[Li21 Co8 O18]'
_cell_volume [489.6691]
_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 0.0296 0.7862 0.8437 1
Li Li1 1 0.0301 0.1620 0.1322 1
Li Li2 1 0.0948 0.3851 0.9052 1
Li Li3 1 0.1553 0.7138 0.1517 1
Li Li4 1 0.1750 0.8692 0.3460 1
Li Li5 1 0.2606 0.3353 0.1580 1
Li Li6 1 0.3011 0.4667 0.3770 1
Li Li7 1 0.3327 0.8213 0.6049 1
Li Li8 1 0.4169 0.0771 0.3801 1
Li Li9 1 0.4184 0.9196 0.1337 1
Li Li10 1 0.4703 0.3787 0.6101 1
Li Li11 1 0.4938 0.1155 0.8886 1
Li Li12 1 0.5286 0.6234 0.3930 1
Li Li13 1 0.5874 0.9312 0.6235 1
Li Li14 1 0.6777 0.1862 0.3847 1
Li Li15 1 0.7054 0.5387 0.6225 1
Li Li16 1 0.7336 0.6776 0.8466 1
Li Li17 1 0.7889 0.0539 0.8553 1
Li Li18 1 0.8449 0.3148 0.8534 1
Li Li19 1 0.8461 0.1245 0.6308 1
Li Li20 1 0.8944 0.6148 0.0953 1
Co Co21 1 0.0303 0.6683 0.6236 1
Co Co22 1 0.1792 0.2358 0.6341 1
Co Co23 1 0.2714 0.9649 0.8529 1
Co Co24 1 0.4082 0.5313 0.8781 1
Co Co25 1 0.5815 0.4755 0.1183 1
Co Co26 1 0.7165 0.0368 0.1443 1
Co Co27 1 0.8381 0.7527 0.3694 1
Co Co28 1 0.9811 0.3111 0.3740 1
O O29 1 0.0359 0.0530 0.7667 1
O O30 1 0.0496 0.5325 0.2887 1
O O31 1 0.1704 0.5622 0.9849 1
O O32 1 0.2003 0.1152 0.2855 1
O O33 1 0.2615 0.1064 0.9817 1
O O34 1 0.2655 0.6618 0.5252 1
O O35 1 0.3928 0.6802 0.2237 1
O O36 1 0.4184 0.2064 0.5296 1
O O37 1 0.4843 0.7336 0.7739 1
O O38 1 0.5152 0.2587 0.2248 1
O O39 1 0.5950 0.7950 0.4688 1
O O40 1 0.5967 0.3124 0.7916 1
O O41 1 0.7106 0.9046 0.0199 1
O O42 1 0.7392 0.3466 0.4750 1
O O43 1 0.8150 0.8808 0.7148 1
O O44 1 0.8358 0.4359 0.0189 1
O O45 1 0.9226 0.9578 0.2636 1
O O46 1 0.9454 0.4710 0.7124 1
] | 0.966 | 0.1 | 0.3086 | 0.0929 |
MP | Ho2MnNiO6 | data_[Ho4Mn2Ni2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2596]
_cell_length_b [5.6025]
_cell_length_c [9.1661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho2MnNiO6]
_chemical_formula_sum '[Ho4 Mn2 Ni2 O12]'
_cell_volume [223.2151]
_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
[
Ho Ho0 4 0.2744 0.5707 0.2530 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Ni Ni2 2 0.5000 0.0000 0.5000 1
O O3 4 0.1297 0.5416 0.7423 1
O O4 4 0.2469 0.2091 0.5616 1
O O5 4 0.3505 0.6885 0.5519 1
] | 1.87 | 0.0 | 0.4404 | 0.0 |
MP | V3O2F5 | data_[V12O8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [6.4278]
_cell_length_b [7.5421]
_cell_length_c [13.7607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [V3O2F5]
_chemical_formula_sum '[V12 O8 F20]'
_cell_volume [667.1104]
_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 0.2500 0.2500 0.2500 1
V V1 4 0.0000 0.0000 0.3841 1
O O2 8 0.2213 0.0000 0.2882 1
F F3 8 0.0000 0.2268 0.8346 1
F F4 8 0.0000 0.2750 0.3517 1
F F5 4 0.1916 0.0000 0.5000 1
] | 1.479 | 0.089 | 0.3907 | 0.0849 |
MP | K5Mo3H2S4O2F11 | data_[K20Mo12H8S16O8F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [15.2537]
_cell_length_b [9.0444]
_cell_length_c [15.1739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K5Mo3H2S4O2F11]
_chemical_formula_sum '[K20 Mo12 H8 S16 O8 F44]'
_cell_volume [2093.4185]
_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 0.1636 0.3594 0.9420 1
K K1 8 0.2373 0.0837 0.1526 1
K K2 4 0.0000 0.3833 0.1463 1
Mo Mo3 8 0.0930 0.2327 0.4862 1
Mo Mo4 4 0.0000 0.0588 0.9987 1
H H5 8 0.1906 0.3354 0.3178 1
S S6 8 0.1140 0.0141 0.4028 1
S S7 4 0.0000 0.1455 0.6029 1
S S8 4 0.0000 0.3442 0.3849 1
O O9 8 0.0405 0.3539 0.7673 1
F F10 8 0.0896 0.1639 0.0814 1
F F11 8 0.1122 0.4302 0.5557 1
F F12 8 0.1875 0.3462 0.2497 1
F F13 8 0.1990 0.3271 0.4039 1
F F14 8 0.2037 0.1774 0.5602 1
F F15 4 0.0000 0.2699 0.9439 1
] | 0.103 | 0.355 | 0.0659 | 0.2348 |
MP | K2Li2CoO4 | data_[K8Li8Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [P2_1/c]
_cell_length_a [5.5089]
_cell_length_b [9.1262]
_cell_length_c [11.1613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7495]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Li2CoO4]
_chemical_formula_sum '[K8 Li8 Co4 O16]'
_cell_volume [521.1934]
_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 0.2109 0.2461 0.3563 1
K K1 4 0.2962 0.5015 0.6415 1
Li Li2 4 0.3482 0.0174 0.5692 1
Li Li3 4 0.3936 0.7433 0.3137 1
Co Co4 4 0.1290 0.7137 0.9529 1
O O5 4 0.2267 0.2079 0.6074 1
O O6 4 0.2297 0.6148 0.4078 1
O O7 4 0.2756 0.5734 0.8844 1
O O8 4 0.2767 0.6880 0.1276 1
] | 1.283 | 0.02 | 0.3621 | 0.0264 |
MP | Ni3Sb(PO4)4 | data_[Ni3Sb1P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8561]
_cell_length_b [5.8764]
_cell_length_c [9.9626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ni3Sb(PO4)4]
_chemical_formula_sum '[Ni3 Sb1 P4 O16]'
_cell_volume [284.2971]
_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
[
Ni Ni0 1 0.4547 0.5000 0.2348 1
Ni Ni1 1 0.5451 0.0000 0.7756 1
Ni Ni2 1 0.9648 0.0000 0.2704 1
Sb Sb3 1 0.0333 0.5000 0.7197 1
P P4 1 0.0786 0.0000 0.5868 1
P P5 1 0.4041 0.0000 0.0986 1
P P6 1 0.6005 0.5000 0.9099 1
P P7 1 0.9100 0.5000 0.3990 1
O O8 2 0.2291 0.2065 0.6699 1
O O9 2 0.2632 0.2058 0.1692 1
O O10 2 0.7519 0.3010 0.8277 1
O O11 2 0.7659 0.2931 0.3331 1
O O12 1 0.1741 0.0000 0.4446 1
O O13 1 0.2202 0.5000 0.4001 1
O O14 1 0.2846 0.5000 0.8794 1
O O15 1 0.3421 0.0000 0.9471 1
O O16 1 0.6596 0.5000 0.0553 1
O O17 1 0.7201 0.0000 0.1098 1
O O18 1 0.7748 0.0000 0.6131 1
O O19 1 0.8130 0.5000 0.5561 1
] | 0.021 | 0.086 | 0.019 | 0.0827 |
MP | Rb2PbO3 | data_[Rb8Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0857]
_cell_length_b [7.5521]
_cell_length_c [6.1407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Rb2PbO3]
_chemical_formula_sum '[Rb8 Pb4 O12]'
_cell_volume [514.1030]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1636 0.3549 0.7410 1
Pb Pb1 4 0.0000 0.0933 0.2615 1
O O2 8 0.1301 0.0135 0.0050 1
O O3 4 0.0000 0.3637 0.3066 1
] | 1.203 | 0.001 | 0.3495 | 0.0024 |
MP | Y2Ti2O7 | data_[Y8Ti8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [7.2643]
_cell_length_b [7.4358]
_cell_length_c [10.7406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Y2Ti2O7]
_chemical_formula_sum '[Y8 Ti8 O28]'
_cell_volume [579.6686]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.2144 0.7053 0.2632 1
Y Y1 2 0.2457 0.2378 0.7723 1
Y Y2 1 0.0000 0.0838 0.5000 1
Y Y3 1 0.0000 0.9401 0.0000 1
Y Y4 1 0.5000 0.0244 0.5000 1
Y Y5 1 0.5000 0.4630 0.0000 1
Ti Ti6 2 0.2324 0.7656 0.7499 1
Ti Ti7 2 0.2490 0.2245 0.2288 1
Ti Ti8 1 0.0000 0.4946 0.0000 1
Ti Ti9 1 0.0000 0.5057 0.5000 1
Ti Ti10 1 0.5000 0.6175 0.5000 1
Ti Ti11 1 0.5000 0.9037 0.0000 1
O O12 2 0.0392 0.7262 0.6306 1
O O13 2 0.0482 0.7010 0.8813 1
O O14 2 0.0539 0.3328 0.6173 1
O O15 2 0.1016 0.0359 0.1838 1
O O16 2 0.1556 0.4430 0.1813 1
O O17 2 0.1910 0.3495 0.9580 1
O O18 2 0.2501 0.0132 0.6343 1
O O19 2 0.2650 0.5352 0.4551 1
O O20 2 0.2847 0.1564 0.3920 1
O O21 2 0.2895 0.9600 0.8867 1
O O22 2 0.3444 0.5507 0.7729 1
O O23 2 0.3729 0.7413 0.0845 1
O O24 2 0.4627 0.2255 0.1439 1
O O25 2 0.4899 0.7797 0.3720 1
] | 2.855 | 0.162 | 0.5365 | 0.1336 |
MP | Ba5(CN3)2 | data_[Ba20C8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8563]
_cell_length_b [7.2711]
_cell_length_c [14.1212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba5(CN3)2]
_chemical_formula_sum '[Ba20 C8 N24]'
_cell_volume [1011.9907]
_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 0.0369 0.2615 0.4968 1
Ba Ba1 8 0.1729 0.1083 0.1816 1
Ba Ba2 4 0.0000 0.3321 0.7500 1
C C3 8 0.2206 0.0283 0.9084 1
N N4 8 0.0982 0.0574 0.8585 1
N N5 8 0.1586 0.4816 0.1437 1
N N6 8 0.2212 0.0091 0.0048 1
] | 0.732 | 0.188 | 0.2614 | 0.1491 |
MP | CaTeO4 | data_[Ca4Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pbcn]
_cell_length_a [5.3078]
_cell_length_b [12.8229]
_cell_length_c [5.0711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CaTeO4]
_chemical_formula_sum '[Ca4 Te4 O16]'
_cell_volume [345.1507]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3303 0.2500 1
Te Te1 4 0.0000 0.0723 0.2500 1
O O2 8 0.2031 0.0441 0.5715 1
O O3 8 0.2192 0.1737 0.1156 1
] | 2.271 | 0.0 | 0.4836 | 0.0 |
MP | Mg2CoO4 | data_[Mg16Co8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.4091]
_cell_length_b [8.4091]
_cell_length_c [8.4091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mg2CoO4]
_chemical_formula_sum '[Mg16 Co8 O32]'
_cell_volume [594.6361]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 16 0.1250 0.1250 0.1250 1
Co Co1 8 0.0000 0.0000 0.5000 1
O O2 32 0.1242 0.1242 0.8758 1
] | 0.721 | 0.079 | 0.259 | 0.0775 |
MP | Mo6N2Cl14O | data_[Mo24N8Cl56O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.8417]
_cell_length_b [15.7232]
_cell_length_c [9.2955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mo6N2Cl14O]
_chemical_formula_sum '[Mo24 N8 Cl56 O4]'
_cell_volume [2655.1218]
_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
[
Mo Mo0 8 0.1563 0.3134 0.3151 1
Mo Mo1 8 0.1916 0.1304 0.4426 1
Mo Mo2 8 0.2060 0.2754 0.6451 1
N N3 4 0.0000 0.0000 0.0000 1
N N4 4 0.0000 0.1742 0.7500 1
Cl Cl5 8 0.0563 0.3847 0.1154 1
Cl Cl6 8 0.0844 0.2234 0.4350 1
Cl Cl7 8 0.1260 0.0016 0.8758 1
Cl Cl8 8 0.1494 0.3091 0.8182 1
Cl Cl9 8 0.1646 0.1818 0.1626 1
Cl Cl10 8 0.1815 0.4251 0.5283 1
Cl Cl11 8 0.2390 0.1229 0.7435 1
O O12 4 0.0000 0.4496 0.7500 1
] | 0.018 | 1.368 | 0.0168 | 0.5407 |
MP | H4Pb(CO3)2 | data_[H16Pb4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3378]
_cell_length_b [7.8496]
_cell_length_c [8.1766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H4Pb(CO3)2]
_chemical_formula_sum '[H16 Pb4 C8 O24]'
_cell_volume [599.3246]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0864 0.6511 0.8127 1
H H1 8 0.1788 0.1510 0.0517 1
Pb Pb2 4 0.1049 0.2500 0.4779 1
C C3 8 0.1431 0.6509 0.2398 1
O O4 8 0.0615 0.5757 0.3408 1
O O5 8 0.2231 0.5759 0.1371 1
O O6 4 0.1323 0.2500 0.0007 1
O O7 4 0.1366 0.7500 0.7678 1
] | 3.047 | 0.068 | 0.5519 | 0.069 |
MP | Ba2FeSbS5 | data_[Ba8Fe4Sb4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2148]
_cell_length_b [8.9133]
_cell_length_c [9.0489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2FeSbS5]
_chemical_formula_sum '[Ba8 Fe4 Sb4 S20]'
_cell_volume [985.1863]
_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 0.1764 0.5073 0.8777 1
Fe Fe1 4 0.0949 0.2500 0.1727 1
Sb Sb2 4 0.0223 0.2500 0.5165 1
S S3 8 0.0545 0.0499 0.3208 1
S S4 4 0.0057 0.7500 0.0300 1
S S5 4 0.2098 0.2500 0.6160 1
S S6 4 0.2276 0.7500 0.6147 1
] | 0.531 | 0.02 | 0.2133 | 0.0264 |
MP | Ca12ScCo7O24 | data_[Ca24Sc2Co14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.8572]
_cell_length_b [9.1480]
_cell_length_c [12.6791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca12ScCo7O24]
_chemical_formula_sum '[Ca24 Sc2 Co14 O48]'
_cell_volume [1025.8034]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0013 0.8853 0.7426 1
Ca Ca1 4 0.1807 0.4304 0.0709 1
Ca Ca2 4 0.1828 0.5627 0.3186 1
Ca Ca3 4 0.1834 0.4326 0.5643 1
Ca Ca4 4 0.1881 0.5673 0.8115 1
Ca Ca5 2 0.0000 0.1172 0.5000 1
Ca Ca6 2 0.0000 0.1227 0.0000 1
Sc Sc7 2 0.0000 0.7489 0.0000 1
Co Co8 4 0.0023 0.2526 0.2531 1
Co Co9 4 0.2475 0.7506 0.6235 1
Co Co10 4 0.2495 0.2492 0.8744 1
Co Co11 2 0.0000 0.7446 0.5000 1
O O12 4 0.0571 0.6521 0.6407 1
O O13 4 0.0600 0.6480 0.1462 1
O O14 4 0.0639 0.3520 0.3961 1
O O15 4 0.0660 0.3500 0.8978 1
O O16 4 0.1236 0.9149 0.5791 1
O O17 4 0.1277 0.9150 0.0808 1
O O18 4 0.1310 0.0832 0.3307 1
O O19 4 0.1322 0.0866 0.8373 1
O O20 4 0.2261 0.6866 0.4784 1
O O21 4 0.2270 0.6847 0.9810 1
O O22 4 0.2323 0.3136 0.7351 1
O O23 4 0.2355 0.3159 0.2305 1
] | 0.791 | 0.009 | 0.2741 | 0.014 |
MP | Tl2CoH12(SO7)2 | data_[Tl4Co2H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2295]
_cell_length_b [12.5083]
_cell_length_c [9.2532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2CoH12(SO7)2]
_chemical_formula_sum '[Tl4 Co2 H24 S4 O28]'
_cell_volume [693.4553]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.3497 0.6461 0.1287 1
Co Co1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0000 0.6865 0.3578 1
H H3 4 0.0627 0.0968 0.2691 1
H H4 4 0.0815 0.6270 0.7412 1
H H5 4 0.3158 0.5937 0.7105 1
H H6 4 0.3209 0.1416 0.0314 1
H H7 4 0.3361 0.0576 0.9066 1
S S8 4 0.2642 0.1380 0.5942 1
O O9 4 0.0344 0.6120 0.3333 1
O O10 4 0.0501 0.1768 0.6219 1
O O11 4 0.1569 0.6116 0.6620 1
O O12 4 0.2160 0.0724 0.4551 1
O O13 4 0.2977 0.0644 0.0032 1
O O14 4 0.3893 0.0706 0.7245 1
O O15 4 0.4062 0.2321 0.5812 1
] | 1.981 | 0.021 | 0.453 | 0.0275 |
MP | Cs2Ge2S5 | data_[Cs16Ge16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.1502]
_cell_length_b [16.2648]
_cell_length_c [9.6715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2Ge2S5]
_chemical_formula_sum '[Cs16 Ge16 S40]'
_cell_volume [2449.7838]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1341 0.0731 0.1394 1
Cs Cs1 8 0.1544 0.3659 0.3702 1
Ge Ge2 8 0.0638 0.2055 0.6198 1
Ge Ge3 8 0.1020 0.3674 0.8945 1
S S4 8 0.0401 0.2832 0.0273 1
S S5 8 0.1167 0.1300 0.4825 1
S S6 8 0.1660 0.2856 0.7604 1
S S7 8 0.1982 0.4404 0.0358 1
S S8 4 0.0000 0.1219 0.7500 1
S S9 4 0.0000 0.4476 0.7500 1
] | 2.699 | 0.0 | 0.5233 | 0.0 |
MP | SiP2O7 | data_[Si2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.3452]
_cell_length_b [7.2353]
_cell_length_c [6.3556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiP2O7]
_chemical_formula_sum '[Si2 P4 O14]'
_cell_volume [194.1365]
_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
[
Si Si0 2 0.5000 0.0000 0.0000 1
P P1 4 0.1125 0.1115 0.3167 1
O O2 4 0.1903 0.6425 0.3604 1
O O3 4 0.2637 0.2080 0.9085 1
O O4 4 0.3498 0.5106 0.7369 1
O O5 2 0.0000 0.0000 0.5000 1
] | 4.941 | 0.087 | 0.6702 | 0.0835 |
MP | RbVBr3 | data_[Rb6V6Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [13.0846]
_cell_length_b [13.0846]
_cell_length_c [6.5527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [RbVBr3]
_chemical_formula_sum '[Rb6 V6 Br18]'
_cell_volume [971.5681]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 6 0.0000 0.3311 0.7500 1
V V1 4 0.3333 0.6667 0.5269 1
V V2 2 0.0000 0.0000 0.0000 1
Br Br3 12 0.1738 0.5083 0.2769 1
Br Br4 6 0.0000 0.1589 0.2500 1
] | 0.608 | 0.0 | 0.2327 | 0.0 |
MP | Li2CrFeO4 | data_[Li6Cr3Fe3O12]
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 [P-1]
_cell_length_a [5.1643]
_cell_length_b [5.9524]
_cell_length_c [7.8709]
_cell_angle_alpha [79.1241]
_cell_angle_beta [77.3272]
_cell_angle_gamma [73.3425]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CrFeO4]
_chemical_formula_sum '[Li6 Cr3 Fe3 O12]'
_cell_volume [224.0899]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0018 0.1646 0.3335 1
Li Li1 2 0.0019 0.3308 0.6677 1
Li Li2 1 0.0000 0.0000 0.0000 1
Li Li3 1 0.0000 0.5000 0.0000 1
Cr Cr4 2 0.4992 0.1654 0.8332 1
Cr Cr5 1 0.5000 0.0000 0.5000 1
Fe Fe6 2 0.4995 0.3347 0.1664 1
Fe Fe7 1 0.5000 0.5000 0.5000 1
O O8 2 0.2705 0.4934 0.7494 1
O O9 2 0.2709 0.3272 0.4150 1
O O10 2 0.2725 0.6635 0.0823 1
O O11 2 0.2734 0.1604 0.0802 1
O O12 2 0.2744 0.9939 0.7466 1
O O13 2 0.2750 0.8282 0.4139 1
] | 2.023 | 0.0 | 0.4577 | 0.0 |
MP | CsMgP(H6O5)2 | data_[Cs4Mg4P4H48O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
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 [F-43m]
_cell_length_a [10.1355]
_cell_length_b [10.1355]
_cell_length_c [10.1355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CsMgP(H6O5)2]
_chemical_formula_sum '[Cs4 Mg4 P4 H48 O40]'
_cell_volume [1041.1897]
_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 0.2500 0.2500 0.2500 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
P P2 4 0.2500 0.2500 0.7500 1
H H3 48 0.0582 0.0582 0.7391 1
O O4 24 0.0000 0.0000 0.2055 1
O O5 16 0.1609 0.1609 0.6609 1
] | 4.825 | 0.0 | 0.6642 | 0.0 |
MP | CeSe2 | data_[Ce8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.1474]
_cell_length_b [13.6184]
_cell_length_c [9.0749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce8 Se16]'
_cell_volume [1355.7406]
_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
[
Ce Ce0 4 0.0035 0.0399 0.0013 1
Ce Ce1 4 0.4515 0.0851 0.5848 1
Se Se2 4 0.0241 0.4640 0.3780 1
Se Se3 4 0.0478 0.2358 0.0396 1
Se Se4 4 0.2025 0.0784 0.5284 1
Se Se5 4 0.3754 0.4859 0.2184 1
] | 0.855 | 0.526 | 0.2872 | 0.3057 |
MP | K5AlCr4(MoO4)10 | data_[K10Al2Cr8Mo20O80]
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
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7664]
_cell_length_b [9.3910]
_cell_length_c [40.4179]
_cell_angle_alpha [96.2186]
_cell_angle_beta [89.9991]
_cell_angle_gamma [107.8388]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K5AlCr4(MoO4)10]
_chemical_formula_sum '[K10 Al2 Cr8 Mo20 O80]'
_cell_volume [2069.9661]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0629 0.0000 0.2500 1
K K1 2 0.1375 0.4003 0.5500 1
K K2 2 0.2629 0.4000 0.0500 1
K K3 2 0.3374 0.8003 0.3500 1
K K4 2 0.4629 0.8000 0.8500 1
Al Al5 2 0.4000 0.8000 0.6000 1
Cr Cr6 2 0.1997 0.3999 0.3001 1
Cr Cr7 2 0.2000 0.4000 0.8000 1
Cr Cr8 2 0.4000 0.8001 0.1000 1
Cr Cr9 1 0.0000 0.0000 0.0000 1
Cr Cr10 1 0.0000 0.0000 0.5000 1
Mo Mo11 2 0.0248 0.0933 0.3538 1
Mo Mo12 2 0.0680 0.0928 0.8531 1
Mo Mo13 2 0.1320 0.3072 0.9469 1
Mo Mo14 2 0.1752 0.3066 0.4462 1
Mo Mo15 2 0.2248 0.4928 0.1531 1
Mo Mo16 2 0.2694 0.4958 0.6527 1
Mo Mo17 2 0.3321 0.7072 0.7469 1
Mo Mo18 2 0.3752 0.7071 0.2469 1
Mo Mo19 2 0.4248 0.8929 0.9531 1
Mo Mo20 2 0.4694 0.8958 0.4527 1
O O21 2 0.0023 0.9479 0.3218 1
O O22 2 0.0337 0.4889 0.6833 1
O O23 2 0.0392 0.1306 0.9638 1
O O24 2 0.0561 0.0531 0.1786 1
O O25 2 0.0647 0.6925 0.5834 1
O O26 2 0.0694 0.7456 0.7289 1
O O27 2 0.0762 0.5457 0.8289 1
O O28 2 0.0916 0.1317 0.4638 1
O O29 2 0.1083 0.2683 0.3362 1
O O30 2 0.1238 0.8543 0.9711 1
O O31 2 0.1306 0.6544 0.0711 1
O O32 2 0.1440 0.7117 0.2165 1
O O33 2 0.1446 0.3477 0.6215 1
O O34 2 0.1608 0.2694 0.8362 1
O O35 2 0.1677 0.9117 0.1165 1
O O36 2 0.1977 0.4521 0.4782 1
O O37 2 0.2030 0.3469 0.1214 1
O O38 2 0.2336 0.8890 0.4833 1
O O39 2 0.2392 0.5306 0.7638 1
O O40 2 0.2561 0.4531 0.9786 1
O O41 2 0.2647 0.0925 0.3835 1
O O42 2 0.2703 0.1448 0.5291 1
O O43 2 0.2765 0.9386 0.6280 1
O O44 2 0.2913 0.5305 0.2639 1
O O45 2 0.3086 0.6695 0.1362 1
O O46 2 0.3238 0.2543 0.7710 1
O O47 2 0.3305 0.0543 0.8710 1
O O48 2 0.3439 0.1117 0.0165 1
O O49 2 0.3446 0.7477 0.4215 1
O O50 2 0.3602 0.6713 0.6348 1
O O51 2 0.3677 0.3116 0.9165 1
O O52 2 0.3970 0.8531 0.2786 1
O O53 2 0.4030 0.7469 0.9214 1
O O54 2 0.4322 0.2884 0.2835 1
O O55 2 0.4399 0.9287 0.5652 1
O O56 2 0.4561 0.8531 0.7786 1
O O57 2 0.4561 0.4884 0.1835 1
O O58 2 0.4703 0.5449 0.3291 1
O O59 2 0.4765 0.3386 0.4280 1
O O60 2 0.4914 0.9305 0.0639 1
] | 2.759 | 0.009 | 0.5285 | 0.014 |
MP | CsC2N3 | data_[Cs3C6N9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.8958]
_cell_length_b [4.8958]
_cell_length_c [23.4848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [CsC2N3]
_chemical_formula_sum '[Cs3 C6 N9]'
_cell_volume [487.4996]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.3005 0.6667 1
C C1 6 0.0200 0.3019 0.1170 1
N N2 6 0.0383 0.3822 0.0687 1
N N3 3 0.0000 0.1809 0.1667 1
] | 4.159 | 0.0 | 0.6273 | 0.0 |
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