Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 763
1.78k
|
|---|---|---|---|
MP-20 | mp-1104019 | Y3Pd4 | data_[Y18Pd24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.2857]
_cell_length_b [13.2857]
_cell_length_c [5.7824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y3Pd4]
_chemical_formula_sum '[Y18 Pd24]'
_cell_volume [883.9140]
_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
[
Y Y0 18 0.0405 0.2102 0.2347 1.0
Pd Pd1 18 0.0521 0.2701 0.7187 1.0
Pd Pd2 3 0.0000 0.0000 0.0000 1.0
Pd Pd3 3 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1102432 | Cu3AsO7 | data_[Cu3As1O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2582]
_cell_length_b [5.3781]
_cell_length_c [5.6494]
_cell_angle_alpha [89.8385]
_cell_angle_beta [66.4201]
_cell_angle_gamma [89.7078]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu3AsO7]
_chemical_formula_sum '[Cu3 As1 O7]'
_cell_volume [146.4201]
_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
[
Cu Cu0 1 0.3610 0.9450 0.3900 1.0
Cu Cu1 1 0.3644 0.4398 0.1307 1.0
Cu Cu2 1 0.3653 0.4410 0.6312 1.0
As As3 1 0.0006 0.9780 0.0004 1.0
O O4 1 0.0733 0.8092 0.2159 1.0
O O5 1 0.0851 0.8344 0.7057 1.0
O O6 1 0.1932 0.2624 0.9398 1.0
O O7 1 0.2066 0.2685 0.4434 1.0
O O8 1 0.5222 0.6268 0.3252 1.0
O O9 1 0.5392 0.5850 0.8155 1.0
O O10 1 0.6614 0.0857 0.1120 1.0
] |
MP-20 | mp-1174024 | Li4MnCo3O8 | data_[Li4Mn1Co3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.0287]
_cell_length_b [5.9263]
_cell_length_c [5.1428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li4MnCo3O8]
_chemical_formula_sum '[Li4 Mn1 Co3 O8]'
_cell_volume [145.0679]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.2477 0.5000 1.0
Li Li1 1 0.0000 0.0000 0.5000 1.0
Li Li2 1 0.0000 0.5000 0.5000 1.0
Mn Mn3 1 0.5000 0.5000 0.0000 1.0
Co Co4 2 0.0000 0.2477 0.0000 1.0
Co Co5 1 0.5000 0.0000 0.0000 1.0
O O6 4 0.2650 0.2638 0.7701 1.0
O O7 2 0.2475 0.0000 0.2312 1.0
O O8 2 0.2561 0.5000 0.2239 1.0
] |
MP-20 | mp-1184409 | Gd2MgCd | data_[Gd8Mg4Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5413]
_cell_length_b [7.5413]
_cell_length_c [7.5413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Gd2MgCd]
_chemical_formula_sum '[Gd8 Mg4 Cd4]'
_cell_volume [428.8763]
_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
[
Gd Gd0 8 0.2500 0.2500 0.2500 1.0
Mg Mg1 4 0.0000 0.0000 0.0000 1.0
Cd Cd2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1183484 | Ca | data_[Ca4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8856]
_cell_length_b [3.8856]
_cell_length_c [12.8206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ca]
_chemical_formula_sum '[Ca4]'
_cell_volume [167.6301]
_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 2 0.0000 0.0000 0.0000 1.0
Ca Ca1 2 0.3333 0.6667 0.2500 1.0
] |
MP-20 | mp-30714 | Tm2Zn17 | data_[Tm6Zn51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.9357]
_cell_length_b [8.9357]
_cell_length_c [13.1926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm2Zn17]
_chemical_formula_sum '[Tm6 Zn51]'
_cell_volume [912.2468]
_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
[
Tm Tm0 6 0.0000 0.0000 0.3348 1.0
Zn Zn1 18 0.0000 0.2990 0.0000 1.0
Zn Zn2 18 0.0099 0.5049 0.1524 1.0
Zn Zn3 9 0.0000 0.5000 0.5000 1.0
Zn Zn4 6 0.0000 0.0000 0.1005 1.0
] |
MP-20 | mp-1205711 | La2Ru2I | data_[La4Ru4I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ru 2.2000 1.3000 0.6610
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.3501]
_cell_length_b [4.3501]
_cell_length_c [17.7742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [La2Ru2I]
_chemical_formula_sum '[La4 Ru4 I2]'
_cell_volume [291.2851]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.1060 1.0
Ru Ru1 4 0.3333 0.6667 0.5053 1.0
I I2 2 0.3333 0.6667 0.2500 1.0
] |
MP-20 | mp-1222353 | LiMnRhO4 | data_[Li4Mn4Rh4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8851]
_cell_length_b [6.1174]
_cell_length_c [8.4115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiMnRhO4]
_chemical_formula_sum '[Li4 Mn4 Rh4 O16]'
_cell_volume [302.8259]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2500 0.8753 1.0
Mn Mn1 4 0.2500 0.2500 0.2500 1.0
Rh Rh2 4 0.0000 0.0000 0.5000 1.0
O O3 8 0.0000 0.0340 0.2557 1.0
O O4 8 0.2312 0.2500 0.4810 1.0
] |
MP-20 | mp-639863 | CeGaPd2 | data_[Ce4Ga4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6513]
_cell_length_b [7.0934]
_cell_length_c [5.7592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeGaPd2]
_chemical_formula_sum '[Ce4 Ga4 Pd8]'
_cell_volume [312.5745]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0343 0.2500 0.6555 1.0
Ga Ga1 4 0.1181 0.7500 0.8471 1.0
Pd Pd2 8 0.1792 0.0505 0.0865 1.0
] |
MP-20 | mp-1078586 | UGaCo | data_[U3Ga3Co3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.6083]
_cell_length_b [6.6083]
_cell_length_c [3.9634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [UGaCo]
_chemical_formula_sum '[U3 Ga3 Co3]'
_cell_volume [149.8944]
_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
[
U U0 3 0.0000 0.4205 0.5000 1.0
Ga Ga1 3 0.0000 0.7635 0.0000 1.0
Co Co2 2 0.3333 0.6667 0.0000 1.0
Co Co3 1 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1212203 | Ho5SbPd2 | data_[Ho20Sb4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.7284]
_cell_length_b [7.7284]
_cell_length_c [13.6239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ho5SbPd2]
_chemical_formula_sum '[Ho20 Sb4 Pd8]'
_cell_volume [813.7386]
_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 16 0.1567 0.3433 0.3576 1.0
Ho Ho1 4 0.0000 0.0000 0.0000 1.0
Sb Sb2 4 0.0000 0.0000 0.2500 1.0
Pd Pd3 8 0.1373 0.3627 0.0000 1.0
] |
MP-20 | mp-1223437 | La2Ga7Co | data_[La2Ga7Co1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2902]
_cell_length_b [4.2902]
_cell_length_c [10.6702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [La2Ga7Co]
_chemical_formula_sum '[La2 Ga7 Co1]'
_cell_volume [196.3958]
_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
[
La La0 2 0.0000 0.5000 0.2432 1.0
Ga Ga1 2 0.0000 0.5000 0.6409 1.0
Ga Ga2 2 0.0000 0.5000 0.8799 1.0
Ga Ga3 1 0.0000 0.0000 0.0000 1.0
Ga Ga4 1 0.0000 0.0000 0.5000 1.0
Ga Ga5 1 0.5000 0.5000 0.5000 1.0
Co Co6 1 0.5000 0.5000 0.0000 1.0
] |
MP-20 | mp-755127 | Ag2GeO4 | data_[Ag16Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.0085]
_cell_length_b [10.4463]
_cell_length_c [12.0736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ag2GeO4]
_chemical_formula_sum '[Ag16 Ge8 O32]'
_cell_volume [757.8197]
_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
[
Ag Ag0 16 0.0000 0.1558 0.0000 1.0
Ge Ge1 8 0.0000 0.0000 0.5000 1.0
O O2 32 0.0830 0.1413 0.8282 1.0
] |
MP-20 | mp-29882 | CsPdCl3 | data_[Cs8Pd8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [10.6723]
_cell_length_b [14.0146]
_cell_length_c [9.2195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [CsPdCl3]
_chemical_formula_sum '[Cs8 Pd8 Cl24]'
_cell_volume [1378.9359]
_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 0.0000 0.1755 0.2500 1.0
Pd Pd1 8 0.1463 0.4484 0.5000 1.0
Cl Cl2 8 0.0627 0.3962 0.0000 1.0
Cl Cl3 8 0.1507 0.0040 0.5000 1.0
Cl Cl4 8 0.2177 0.2929 0.5000 1.0
] |
MP-20 | mp-1206125 | Sm(PPd)2 | data_[Sm2P4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1388]
_cell_length_b [4.1388]
_cell_length_c [9.9690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sm(PPd)2]
_chemical_formula_sum '[Sm2 P4 Pd4]'
_cell_volume [170.7681]
_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
[
Sm Sm0 2 0.0000 0.0000 0.0000 1.0
P P1 4 0.0000 0.0000 0.3880 1.0
Pd Pd2 4 0.0000 0.5000 0.2500 1.0
] |
MP-20 | mp-1187928 | Yb2ZnAg | data_[Yb8Zn4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2846]
_cell_length_b [7.2846]
_cell_length_c [7.2846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Yb2ZnAg]
_chemical_formula_sum '[Yb8 Zn4 Ag4]'
_cell_volume [386.5634]
_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
[
Yb Yb0 8 0.2500 0.2500 0.2500 1.0
Zn Zn1 4 0.0000 0.0000 0.0000 1.0
Ag Ag2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-32884 | Ag2S | data_[Ag4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2415]
_cell_length_b [4.2635]
_cell_length_c [7.6796]
_cell_angle_alpha [89.1485]
_cell_angle_beta [89.5971]
_cell_angle_gamma [68.3810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ag2S]
_chemical_formula_sum '[Ag4 S2]'
_cell_volume [129.0919]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.1095 0.1029 0.7299 1.0
Ag Ag1 1 0.5000 0.5000 0.0000 1.0
Ag Ag2 1 0.5000 0.5000 0.5000 1.0
S S3 2 0.2833 0.2925 0.2514 1.0
] |
MP-20 | mvc-2250 | YCu3(NiO3)4 | data_[Y2Cu6Ni8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.2739]
_cell_length_b [7.2739]
_cell_length_c [7.2739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [YCu3(NiO3)4]
_chemical_formula_sum '[Y2 Cu6 Ni8 O24]'
_cell_volume [384.8545]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.0000 1.0
Cu Cu1 6 0.0000 0.0000 0.5000 1.0
Ni Ni2 8 0.2500 0.2500 0.2500 1.0
O O3 24 0.0000 0.3061 0.1685 1.0
] |
MP-20 | mp-1220988 | NaTl3S2 | data_[Na2Tl6S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.2934]
_cell_length_b [12.3771]
_cell_length_c [7.3085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NaTl3S2]
_chemical_formula_sum '[Na2 Tl6 S4]'
_cell_volume [388.3747]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.5000 0.3590 0.0758 1.0
Tl Tl1 2 0.0000 0.1225 0.9315 1.0
Tl Tl2 2 0.0000 0.3830 0.5937 1.0
Tl Tl3 2 0.5000 0.1281 0.4009 1.0
S S4 2 0.0000 0.2704 0.2502 1.0
S S5 2 0.5000 0.2498 0.7480 1.0
] |
MP-20 | mp-549709 | ErBi2ClO4 | data_[Er1Bi2Cl1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8799]
_cell_length_b [3.8799]
_cell_length_c [8.9999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ErBi2ClO4]
_chemical_formula_sum '[Er1 Bi2 Cl1 O4]'
_cell_volume [135.4824]
_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
[
Er Er0 1 0.0000 0.0000 0.0000 1.0
Bi Bi1 2 0.5000 0.5000 0.2780 1.0
Cl Cl2 1 0.0000 0.0000 0.5000 1.0
O O3 4 0.0000 0.5000 0.1520 1.0
] |
MP-20 | mp-570631 | U(FeP)2 | data_[U2Fe4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8012]
_cell_length_b [3.8012]
_cell_length_c [9.3395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [U(FeP)2]
_chemical_formula_sum '[U2 Fe4 P4]'
_cell_volume [134.9442]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.0000 0.0000 0.0000 1.0
Fe Fe1 4 0.0000 0.5000 0.2500 1.0
P P2 4 0.0000 0.0000 0.3758 1.0
] |
MP-20 | mp-1114337 | Na2LiIrF6 | data_[Na8Li4Ir4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ir 2.2000 1.3500 0.7650
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0096]
_cell_length_b [8.0096]
_cell_length_c [8.0096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2LiIrF6]
_chemical_formula_sum '[Na8 Li4 Ir4 F24]'
_cell_volume [513.8508]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1.0
Li Li1 4 0.0000 0.0000 0.5000 1.0
Ir Ir2 4 0.0000 0.0000 0.0000 1.0
F F3 24 0.0000 0.0000 0.2523 1.0
] |
MP-20 | mp-570256 | Ag2HgI4 | data_[Ag2Hg1I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [6.5664]
_cell_length_b [6.5664]
_cell_length_c [6.5001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [Ag2HgI4]
_chemical_formula_sum '[Ag2 Hg1 I4]'
_cell_volume [280.2667]
_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
[
Ag Ag0 2 0.0000 0.5000 0.5000 1.0
Hg Hg1 1 0.0000 0.0000 0.0000 1.0
I I2 4 0.2606 0.2606 0.2404 1.0
] |
MP-20 | mp-1087504 | KZn4P3 | data_[K3Zn12P9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0554]
_cell_length_b [4.0554]
_cell_length_c [34.3894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KZn4P3]
_chemical_formula_sum '[K3 Zn12 P9]'
_cell_volume [489.8060]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 -0.0000 -0.0000 0.5000 1.0
Zn Zn1 6 0.0000 0.0000 0.0865 1.0
Zn Zn2 6 0.0000 0.0000 0.3035 1.0
P P3 6 0.0000 0.0000 0.2347 1.0
P P4 3 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-864903 | MgTaRu2 | data_[Mg4Ta4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2695]
_cell_length_b [6.2695]
_cell_length_c [6.2695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MgTaRu2]
_chemical_formula_sum '[Mg4 Ta4 Ru8]'
_cell_volume [246.4273]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.5000 1.0
Ta Ta1 4 0.0000 0.0000 0.0000 1.0
Ru Ru2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1212824 | Er(Co2Ge)2 | data_[Er2Co8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.2197]
_cell_length_b [7.2197]
_cell_length_c [3.7048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Er(Co2Ge)2]
_chemical_formula_sum '[Er2 Co8 Ge4]'
_cell_volume [193.1091]
_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
[
Er Er0 2 0.0000 0.0000 0.0000 1.0
Co Co1 8 0.0824 0.3537 0.5000 1.0
Ge Ge2 4 0.2215 0.7785 0.5000 1.0
] |
MP-20 | mp-11317 | CeFe5 | data_[Ce1Fe5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0022]
_cell_length_b [5.0022]
_cell_length_c [4.0460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CeFe5]
_chemical_formula_sum '[Ce1 Fe5]'
_cell_volume [87.6762]
_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 1 0.0000 0.0000 0.0000 1.0
Fe Fe1 3 0.0000 0.5000 0.5000 1.0
Fe Fe2 2 0.3333 0.6667 0.0000 1.0
] |
MP-20 | mp-865421 | UGaTc2 | data_[U4Ga4Tc8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ga 1.8100 1.3000 0.7600
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4754]
_cell_length_b [6.4754]
_cell_length_c [6.4754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [UGaTc2]
_chemical_formula_sum '[U4 Ga4 Tc8]'
_cell_volume [271.5180]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.0000 1.0
Ga Ga1 4 0.0000 0.0000 0.5000 1.0
Tc Tc2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1025066 | ErInCo4 | data_[Er4In4Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0278]
_cell_length_b [7.0278]
_cell_length_c [7.0278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ErInCo4]
_chemical_formula_sum '[Er4 In4 Co16]'
_cell_volume [347.1037]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.2500 0.2500 0.2500 1.0
In In1 4 0.0000 0.0000 0.0000 1.0
Co Co2 16 0.1253 0.1253 0.6253 1.0
] |
MP-20 | mp-1095134 | LaCoGe2 | data_[La4Co4Ge8]
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
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3505]
_cell_length_b [16.5653]
_cell_length_c [4.3164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LaCoGe2]
_chemical_formula_sum '[La4 Co4 Ge8]'
_cell_volume [311.0741]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.1080 0.2500 1.0
Co Co1 4 0.0000 0.3144 0.2500 1.0
Ge Ge2 4 0.0000 0.2514 0.7500 1.0
Ge Ge3 4 0.0000 0.4539 0.2500 1.0
] |
MP-20 | mp-1187657 | YbCeAg2 | data_[Yb4Ce4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ce 1.1200 1.8500 1.0800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4140]
_cell_length_b [7.4140]
_cell_length_c [7.4140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbCeAg2]
_chemical_formula_sum '[Yb4 Ce4 Ag8]'
_cell_volume [407.5217]
_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
[
Yb Yb0 4 0.0000 0.0000 0.0000 1.0
Ce Ce1 4 0.0000 0.0000 0.5000 1.0
Ag Ag2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1184131 | Er2AgOs | data_[Er8Ag4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9395]
_cell_length_b [6.9395]
_cell_length_c [6.9395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Er2AgOs]
_chemical_formula_sum '[Er8 Ag4 Os4]'
_cell_volume [334.1768]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.2500 0.2500 0.2500 1.0
Ag Ag1 4 0.0000 0.0000 0.5000 1.0
Os Os2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-866074 | NdMgAg2 | data_[Nd4Mg4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1619]
_cell_length_b [7.1619]
_cell_length_c [7.1619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdMgAg2]
_chemical_formula_sum '[Nd4 Mg4 Ag8]'
_cell_volume [367.3500]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.0000 1.0
Mg Mg1 4 0.0000 0.0000 0.5000 1.0
Ag Ag2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-752465 | LiVF4 | data_[Li2V2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4801]
_cell_length_b [5.5647]
_cell_length_c [6.0366]
_cell_angle_alpha [90.1559]
_cell_angle_beta [116.6842]
_cell_angle_gamma [91.7910]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiVF4]
_chemical_formula_sum '[Li2 V2 F8]'
_cell_volume [164.3696]
_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 0.0331 0.7532 0.5536 1.0
V V1 1 0.0000 0.0000 0.0000 1.0
V V2 1 0.5000 0.5000 0.0000 1.0
F F3 2 0.1304 0.9654 0.3546 1.0
F F4 2 0.2355 0.2943 0.0608 1.0
F F5 2 0.2668 0.4631 0.6473 1.0
F F6 2 0.2765 0.7932 0.9633 1.0
] |
MP-20 | mp-21229 | Eu(SiAu)2 | data_[Eu2Si4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Si 1.9000 1.1000 0.5400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3898]
_cell_length_b [4.3898]
_cell_length_c [10.1900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Eu(SiAu)2]
_chemical_formula_sum '[Eu2 Si4 Au4]'
_cell_volume [196.3621]
_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
[
Eu Eu0 2 0.0000 0.0000 0.0000 1.0
Si Si1 4 0.0000 0.0000 0.3852 1.0
Au Au2 4 0.0000 0.5000 0.2500 1.0
] |
MP-20 | mp-15155 | Na2Sm2Ti3O10 | data_[Na4Sm4Ti6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8367]
_cell_length_b [3.8367]
_cell_length_c [28.6980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na2Sm2Ti3O10]
_chemical_formula_sum '[Na4 Sm4 Ti6 O20]'
_cell_volume [422.4519]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.2878 1.0
Sm Sm1 4 0.0000 0.0000 0.4246 1.0
Ti Ti2 4 0.0000 0.0000 0.1460 1.0
Ti Ti3 2 0.0000 0.0000 0.0000 1.0
O O4 8 0.0000 0.5000 0.1308 1.0
O O5 4 0.0000 0.0000 0.0674 1.0
O O6 4 0.0000 0.0000 0.2076 1.0
O O7 4 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-569581 | Bi2Pt | data_[Bi2Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1599]
_cell_length_b [4.1599]
_cell_length_c [5.6076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Bi2Pt]
_chemical_formula_sum '[Bi2 Pt1]'
_cell_volume [84.0380]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.3333 0.6667 0.2550 1.0
Pt Pt1 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-675 | ZrW2 | data_[Zr8W16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6681]
_cell_length_b [7.6681]
_cell_length_c [7.6681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZrW2]
_chemical_formula_sum '[Zr8 W16]'
_cell_volume [450.8845]
_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
[
Zr Zr0 8 0.0000 0.0000 0.0000 1.0
W W1 16 0.1250 0.1250 0.6250 1.0
] |
MP-20 | mvc-14834 | CaTiF6 | data_[Ca3Ti3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.6209]
_cell_length_b [5.6209]
_cell_length_c [14.4100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaTiF6]
_chemical_formula_sum '[Ca3 Ti3 F18]'
_cell_volume [394.2792]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 -0.0000 0.0000 0.5000 1.0
Ti Ti1 3 0.0000 0.0000 0.0000 1.0
F F2 18 0.0329 0.4244 0.7427 1.0
] |
MP-20 | mp-38220 | RbNO3 | data_[Rb6N6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.1581]
_cell_length_b [6.1581]
_cell_length_c [17.2626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [RbNO3]
_chemical_formula_sum '[Rb6 N6 O18]'
_cell_volume [566.9344]
_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 0.0000 0.0000 1.0
N N1 6 0.0000 0.0000 0.2500 1.0
O O2 18 0.0000 0.2061 0.7500 1.0
] |
MP-20 | mp-559736 | VAgO3 | data_[V8Ag8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [18.5775]
_cell_length_b [3.6201]
_cell_length_c [8.1473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [VAgO3]
_chemical_formula_sum '[V8 Ag8 O24]'
_cell_volume [528.8423]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1251 0.0000 0.2301 1.0
V V1 2 0.1767 0.5000 0.5616 1.0
V V2 2 0.3224 0.0000 0.4351 1.0
V V3 2 0.3698 0.5000 0.7670 1.0
Ag Ag4 2 0.0486 0.5000 0.8634 1.0
Ag Ag5 2 0.2484 0.5000 0.0402 1.0
Ag Ag6 2 0.4482 0.0000 0.1320 1.0
Ag Ag7 2 0.4998 0.5000 0.5023 1.0
O O8 2 0.0332 0.0000 0.2379 1.0
O O9 2 0.0910 0.5000 0.5985 1.0
O O10 2 0.1186 0.0000 0.0157 1.0
O O11 2 0.1485 0.5000 0.2886 1.0
O O12 2 0.1859 0.0000 0.4927 1.0
O O13 2 0.2386 0.5000 0.7565 1.0
O O14 2 0.2619 0.0000 0.2341 1.0
O O15 2 0.3112 0.5000 0.4976 1.0
O O16 2 0.3483 0.0000 0.7043 1.0
O O17 2 0.3776 0.5000 0.9822 1.0
O O18 2 0.4086 0.0000 0.4017 1.0
O O19 2 0.4622 0.5000 0.7612 1.0
] |
MP-20 | mp-1282563 | NaCo2O3 | data_[Na2Co4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.8873]
_cell_length_b [5.1760]
_cell_length_c [5.9708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2473]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaCo2O3]
_chemical_formula_sum '[Na2 Co4 O6]'
_cell_volume [158.7524]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.4986 0.5065 0.8271 1.0
Co Co1 2 0.1615 0.4825 0.1731 1.0
Co Co2 2 0.1691 0.9939 0.4957 1.0
O O3 2 0.1078 0.0996 0.1707 1.0
O O4 2 0.1135 0.6197 0.4568 1.0
O O5 2 0.4853 0.0369 0.7771 1.0
] |
MP-20 | mp-1674 | PrSe | data_[Pr4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0347]
_cell_length_b [6.0347]
_cell_length_c [6.0347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PrSe]
_chemical_formula_sum '[Pr4 Se4]'
_cell_volume [219.7641]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.0000 0.0000 1.0
Se Se1 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-19282 | Sr2ZnWO6 | data_[Sr8Zn4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0711]
_cell_length_b [8.0711]
_cell_length_c [8.0711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2ZnWO6]
_chemical_formula_sum '[Sr8 Zn4 W4 O24]'
_cell_volume [525.7635]
_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 8 0.2500 0.2500 0.2500 1.0
Zn Zn1 4 0.0000 0.0000 0.5000 1.0
W W2 4 0.0000 0.0000 0.0000 1.0
O O3 24 0.0000 0.0000 0.2410 1.0
] |
MP-20 | mp-1078832 | ZrGaNi | data_[Zr3Ga3Ni3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.8581]
_cell_length_b [6.8581]
_cell_length_c [3.5041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [ZrGaNi]
_chemical_formula_sum '[Zr3 Ga3 Ni3]'
_cell_volume [142.7299]
_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
[
Zr Zr0 3 0.0000 0.4057 0.5000 1.0
Ga Ga1 3 0.0000 0.7424 0.0000 1.0
Ni Ni2 2 0.3333 0.6667 0.0000 1.0
Ni Ni3 1 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1217605 | TbCuPbS3 | data_[Tb4Cu4Pb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9632]
_cell_length_b [13.0655]
_cell_length_c [10.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TbCuPbS3]
_chemical_formula_sum '[Tb4 Cu4 Pb4 S12]'
_cell_volume [531.4161]
_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 4 0.0000 0.0042 0.5022 1.0
Cu Cu1 4 0.0000 0.4662 0.2512 1.0
Pb Pb2 4 0.0000 0.2519 0.7766 1.0
S S3 4 0.0000 0.0747 0.2499 1.0
S S4 4 0.0000 0.3617 0.0678 1.0
S S5 4 0.0000 0.3637 0.4338 1.0
] |
MP-20 | mp-21450 | Nd2InPd2 | data_[Nd4In2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.8771]
_cell_length_b [7.8771]
_cell_length_c [3.8884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Nd2InPd2]
_chemical_formula_sum '[Nd4 In2 Pd4]'
_cell_volume [241.2692]
_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
[
Nd Nd0 4 0.1751 0.3249 0.5000 1.0
In In1 2 0.0000 0.0000 0.0000 1.0
Pd Pd2 4 0.1266 0.6266 0.0000 1.0
] |
MP-20 | mp-755683 | Mn5NiO12 | data_[Mn10Ni2O24]
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 [C2/m]
_cell_length_a [5.0248]
_cell_length_b [8.7150]
_cell_length_c [9.7101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn5NiO12]
_chemical_formula_sum '[Mn10 Ni2 O24]'
_cell_volume [425.2148]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.1666 0.5000 1.0
Mn Mn1 4 0.0000 0.3333 0.0000 1.0
Mn Mn2 2 0.0000 0.5000 0.5000 1.0
Ni Ni3 2 0.0000 0.0000 0.0000 1.0
O O4 8 0.1637 0.1638 0.9025 1.0
O O5 8 0.1665 0.3333 0.5991 1.0
O O6 4 0.1667 0.0000 0.5990 1.0
O O7 4 0.1722 0.5000 0.9026 1.0
] |
MP-20 | mp-19147 | NiCO3 | data_[Ni6C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.6547]
_cell_length_b [4.6547]
_cell_length_c [14.8871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [NiCO3]
_chemical_formula_sum '[Ni6 C6 O18]'
_cell_volume [279.3320]
_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
[
Ni Ni0 6 0.0000 0.0000 0.0000 1.0
C C1 6 0.0000 0.0000 0.2500 1.0
O O2 18 0.0000 0.2785 0.7500 1.0
] |
MP-20 | mp-8045 | V5P3N | data_[V10P6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [6.8482]
_cell_length_b [6.8482]
_cell_length_c [5.1275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [V5P3N]
_chemical_formula_sum '[V10 P6 N2]'
_cell_volume [208.2497]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 6 0.0000 0.2313 0.2500 1.0
V V1 4 0.3333 0.6667 0.5000 1.0
P P2 6 0.0000 0.4046 0.7500 1.0
N N3 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1018647 | YbNiH3 | data_[Yb1Ni1H3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4705]
_cell_length_b [3.4705]
_cell_length_c [3.4705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YbNiH3]
_chemical_formula_sum '[Yb1 Ni1 H3]'
_cell_volume [41.7983]
_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
[
Yb Yb0 1 0.5000 0.5000 0.5000 1.0
Ni Ni1 1 0.0000 0.0000 0.0000 1.0
H H2 3 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1079794 | LuSiAg | data_[Lu3Si3Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.9655]
_cell_length_b [6.9655]
_cell_length_c [4.1225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [LuSiAg]
_chemical_formula_sum '[Lu3 Si3 Ag3]'
_cell_volume [173.2198]
_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
[
Lu Lu0 3 0.0000 0.5791 0.5000 1.0
Si Si1 2 0.3333 0.6667 0.0000 1.0
Si Si2 1 0.0000 0.0000 0.5000 1.0
Ag Ag3 3 0.0000 0.2509 0.0000 1.0
] |
MP-20 | mp-569304 | C | data_[C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.4694]
_cell_length_b [2.4694]
_cell_length_c [35.5631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [C]
_chemical_formula_sum '[C12]'
_cell_volume [187.8031]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 6 0.0000 0.0000 0.0508 1.0
C C1 6 0.0000 0.0000 0.2825 1.0
] |
MP-20 | mp-989523 | Rb2NaAsF6 | data_[Rb8Na4As4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8134]
_cell_length_b [8.8134]
_cell_length_c [8.8134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NaAsF6]
_chemical_formula_sum '[Rb8 Na4 As4 F24]'
_cell_volume [684.5950]
_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 1.0
Na Na1 4 0.0000 0.0000 0.5000 1.0
As As2 4 0.0000 0.0000 0.0000 1.0
F F3 24 0.0000 0.0000 0.2358 1.0
] |
MP-20 | mp-2484 | SmSn3 | data_[Sm1Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7574]
_cell_length_b [4.7574]
_cell_length_c [4.7574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SmSn3]
_chemical_formula_sum '[Sm1 Sn3]'
_cell_volume [107.6755]
_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
[
Sm Sm0 1 0.0000 0.0000 0.0000 1.0
Sn Sn1 3 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-866811 | CaSnS3 | data_[Ca4Sn4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3069]
_cell_length_b [3.8435]
_cell_length_c [13.7908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaSnS3]
_chemical_formula_sum '[Ca4 Sn4 S12]'
_cell_volume [440.3032]
_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 0.0619 0.2500 0.8189 1.0
Sn Sn1 4 0.1786 0.7500 0.5557 1.0
S S2 4 0.0177 0.7500 0.3913 1.0
S S3 4 0.1427 0.7500 0.9898 1.0
S S4 4 0.1983 0.2500 0.2194 1.0
] |
MP-20 | mp-1025536 | PrGa2Ni | data_[Pr4Ga8Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.2191]
_cell_length_b [17.5250]
_cell_length_c [4.2213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [PrGa2Ni]
_chemical_formula_sum '[Pr4 Ga8 Ni4]'
_cell_volume [312.1202]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.3578 0.5000 1.0
Ga Ga1 4 0.0000 0.2094 0.0000 1.0
Ga Ga2 2 0.0000 0.0000 0.5000 1.0
Ga Ga3 2 0.0000 0.5000 0.0000 1.0
Ni Ni4 4 0.0000 0.0721 0.0000 1.0
] |
MP-20 | mp-555984 | EuCu2SnS4 | data_[Eu4Cu8Sn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [10.5065]
_cell_length_b [10.3355]
_cell_length_c [6.4492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [EuCu2SnS4]
_chemical_formula_sum '[Eu4 Cu8 Sn4 S16]'
_cell_volume [700.3201]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.0000 0.0000 0.4779 1.0
Cu Cu1 8 0.1260 0.2142 0.0670 1.0
Sn Sn2 4 0.2500 0.3482 0.5570 1.0
S S3 8 0.0679 0.2411 0.7252 1.0
S S4 4 0.2500 0.0587 0.2356 1.0
S S5 4 0.2500 0.3997 0.1867 1.0
] |
MP-20 | mp-2449 | NbRh3 | data_[Nb1Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9107]
_cell_length_b [3.9107]
_cell_length_c [3.9107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NbRh3]
_chemical_formula_sum '[Nb1 Rh3]'
_cell_volume [59.8078]
_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
[
Nb Nb0 1 0.0000 0.0000 0.0000 1.0
Rh Rh1 3 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-1105973 | ScAgSe2 | data_[Sc4Ag4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.0334]
_cell_length_b [6.7793]
_cell_length_c [13.3284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ScAgSe2]
_chemical_formula_sum '[Sc4 Ag4 Se8]'
_cell_volume [364.4456]
_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
[
Sc Sc0 4 0.2258 0.2898 0.1288 1.0
Ag Ag1 4 0.0018 0.7948 0.1236 1.0
Se Se2 4 0.2189 0.4105 0.7734 1.0
Se Se3 4 0.2315 0.0257 0.9713 1.0
] |
MP-20 | mp-1112669 | Cs2LiTbCl6 | data_[Cs8Li4Tb4Cl24]
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
Tb 1.1000 1.7500 0.9815
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6463]
_cell_length_b [10.6463]
_cell_length_c [10.6463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2LiTbCl6]
_chemical_formula_sum '[Cs8 Li4 Tb4 Cl24]'
_cell_volume [1206.6945]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
Li Li1 4 0.0000 0.0000 0.5000 1.0
Tb Tb2 4 0.0000 0.0000 0.0000 1.0
Cl Cl3 24 0.0000 0.0000 0.2499 1.0
] |
MP-20 | mp-9687 | K2PAu | data_[K8P4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.8994]
_cell_length_b [7.4132]
_cell_length_c [6.3564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2PAu]
_chemical_formula_sum '[K8 P4 Au4]'
_cell_volume [466.4709]
_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 0.1736 0.1453 0.7500 1.0
P P1 4 0.0000 0.2530 0.2500 1.0
Au Au2 4 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-1185337 | LiHg3 | data_[Li2Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6443]
_cell_length_b [4.6443]
_cell_length_c [8.5987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LiHg3]
_chemical_formula_sum '[Li2 Hg6]'
_cell_volume [185.4683]
_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 1.0
Hg Hg1 4 0.0000 0.5000 0.2500 1.0
Hg Hg2 2 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-867180 | Pm2S3 | data_[Pm12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [7.1388]
_cell_length_b [7.1388]
_cell_length_c [18.8778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Pm2S3]
_chemical_formula_sum '[Pm12 S18]'
_cell_volume [833.1688]
_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
[
Pm Pm0 12 0.0000 0.0000 0.1470 1.0
S S1 18 0.0000 0.2964 0.2500 1.0
] |
MP-20 | mp-862946 | Li2PmSi | data_[Li8Pm4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pm 1.1300 1.8500 1.1100
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5310]
_cell_length_b [6.5310]
_cell_length_c [6.5310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2PmSi]
_chemical_formula_sum '[Li8 Pm4 Si4]'
_cell_volume [278.5763]
_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 0.2500 0.2500 0.2500 1.0
Pm Pm1 4 0.0000 0.0000 0.5000 1.0
Si Si2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1183611 | CaYb3 | data_[Ca2Yb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Yb 1.1000 1.7500 1.0840
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.8631]
_cell_length_b [7.8631]
_cell_length_c [6.2000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CaYb3]
_chemical_formula_sum '[Ca2 Yb6]'
_cell_volume [331.9802]
_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 2 0.3333 0.6667 0.7500 1.0
Yb Yb1 6 0.1665 0.3330 0.2500 1.0
] |
MP-20 | mp-1105549 | BaHfS3 | data_[Ba4Hf4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0953]
_cell_length_b [10.0197]
_cell_length_c [7.0010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaHfS3]
_chemical_formula_sum '[Ba4 Hf4 S12]'
_cell_volume [497.7229]
_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 0.0473 0.2500 0.0117 1.0
Hf Hf1 4 0.0000 0.0000 0.5000 1.0
S S2 8 0.2110 0.5289 0.7890 1.0
S S3 4 0.0008 0.7500 0.4441 1.0
] |
MP-20 | mp-23959 | KP(HO2)2 | data_[K8P8H16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [Fdd2]
_cell_length_a [10.6545]
_cell_length_b [10.7391]
_cell_length_c [7.1131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [KP(HO2)2]
_chemical_formula_sum '[K8 P8 H16 O32]'
_cell_volume [813.8791]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.0000 0.5046 1.0
P P1 8 0.0000 0.0000 0.9850 1.0
H H2 16 0.0385 0.1835 0.1189 1.0
O O3 16 0.0320 0.3858 0.6199 1.0
O O4 16 0.1171 0.0314 0.8699 1.0
] |
MP-20 | mp-9321 | Ba2HfS4 | data_[Ba4Hf2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.9667]
_cell_length_b [4.9667]
_cell_length_c [15.8666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2HfS4]
_chemical_formula_sum '[Ba4 Hf2 S8]'
_cell_volume [391.3978]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3578 1.0
Hf Hf1 2 0.0000 0.0000 0.0000 1.0
S S2 4 0.0000 0.0000 0.1618 1.0
S S3 4 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-510311 | BaZnPb | data_[Ba2Zn2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.8868]
_cell_length_b [4.8868]
_cell_length_c [9.8697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaZnPb]
_chemical_formula_sum '[Ba2 Zn2 Pb2]'
_cell_volume [204.1170]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1.0
Zn Zn1 2 0.3333 0.6667 0.7500 1.0
Pb Pb2 2 0.3333 0.6667 0.2500 1.0
] |
MP-20 | mp-1215517 | Zr2MnFe3 | data_[Zr6Mn3Fe9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9752]
_cell_length_b [4.9752]
_cell_length_c [12.3735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr2MnFe3]
_chemical_formula_sum '[Zr6 Mn3 Fe9]'
_cell_volume [265.2410]
_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
[
Zr Zr0 6 0.0000 0.0000 0.1246 1.0
Mn Mn1 3 -0.0000 -0.0000 0.5000 1.0
Fe Fe2 9 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-1094479 | MgZr | data_[Mg3Zr3]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0658]
_cell_length_b [3.0658]
_cell_length_c [16.5852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MgZr]
_chemical_formula_sum '[Mg3 Zr3]'
_cell_volume [135.0025]
_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
[
Mg Mg0 3 0.0000 0.0000 0.0000 1.0
Zr Zr1 3 -0.0000 -0.0000 0.5000 1.0
] |
MP-20 | mp-754178 | Mn5OF11 | data_[Mn5O1F11]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5384]
_cell_length_b [5.7999]
_cell_length_c [9.3321]
_cell_angle_alpha [72.5690]
_cell_angle_beta [89.7419]
_cell_angle_gamma [64.5877]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn5OF11]
_chemical_formula_sum '[Mn5 O1 F11]'
_cell_volume [255.6425]
_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 0.0046 0.0142 0.3300 1.0
Mn Mn1 1 0.2334 0.5647 0.0714 1.0
Mn Mn2 1 0.4942 0.9869 0.8408 1.0
Mn Mn3 1 0.5253 0.9458 0.1615 1.0
Mn Mn4 1 0.9940 0.0200 0.6649 1.0
O O5 1 0.4581 0.7781 0.0333 1.0
F F6 1 0.0101 0.2415 0.4698 1.0
F F7 1 0.0599 0.2222 0.7680 1.0
F F8 1 0.1012 0.2604 0.1411 1.0
F F9 1 0.4123 0.7775 0.7419 1.0
F F10 1 0.4236 0.7561 0.3332 1.0
F F11 1 0.5077 0.2156 0.9638 1.0
F F12 1 0.5715 0.1980 0.2488 1.0
F F13 1 0.5748 0.1911 0.6657 1.0
F F14 1 0.9452 0.7855 0.8689 1.0
F F15 1 0.9502 0.7813 0.1946 1.0
F F16 1 0.9701 0.8060 0.5560 1.0
] |
MP-20 | mp-754212 | BaSr2I6 | data_[Ba1Sr2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [8.3710]
_cell_length_b [8.3710]
_cell_length_c [7.6404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [BaSr2I6]
_chemical_formula_sum '[Ba1 Sr2 I6]'
_cell_volume [463.6621]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1.0
Sr Sr1 2 0.3333 0.6667 0.5000 1.0
I I2 6 0.0000 0.3459 0.2582 1.0
] |
MP-20 | mp-770627 | Li2MnFeO4 | data_[Li8Mn4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.0386]
_cell_length_b [6.0924]
_cell_length_c [8.2775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2MnFeO4]
_chemical_formula_sum '[Li8 Mn4 Fe4 O16]'
_cell_volume [304.5252]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1.0
Li Li1 4 0.2500 0.2500 0.2500 1.0
Mn Mn2 4 0.0000 0.0000 0.0000 1.0
Fe Fe3 4 0.2500 0.2500 0.7500 1.0
O O4 8 0.0000 0.0144 0.7643 1.0
O O5 8 0.2452 0.2500 0.9923 1.0
] |
MP-20 | mp-12912 | Ba2PrRuO6 | data_[Ba8Pr4Ru4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6313]
_cell_length_b [8.6313]
_cell_length_c [8.6313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2PrRuO6]
_chemical_formula_sum '[Ba8 Pr4 Ru4 O24]'
_cell_volume [643.0306]
_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 1.0
Pr Pr1 4 0.0000 0.0000 0.0000 1.0
Ru Ru2 4 0.0000 0.0000 0.5000 1.0
O O3 24 0.0000 0.0000 0.2705 1.0
] |
MP-20 | mp-1219800 | Ni6Ge2P | data_[Ni6Ge2P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.1667]
_cell_length_b [6.1667]
_cell_length_c [3.1980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ni6Ge2P]
_chemical_formula_sum '[Ni6 Ge2 P1]'
_cell_volume [105.3190]
_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 3 0.0000 0.3887 0.5000 1.0
Ni Ni1 3 0.0000 0.7481 0.0000 1.0
Ge Ge2 2 0.3333 0.6667 0.0000 1.0
P P3 1 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-34467 | Zn(GaS2)2 | data_[Zn2Ga4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.2405]
_cell_length_b [5.2405]
_cell_length_c [10.8710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Zn(GaS2)2]
_chemical_formula_sum '[Zn2 Ga4 S8]'
_cell_volume [298.5477]
_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 2 0.0000 0.0000 0.5000 1.0
Ga Ga1 4 0.0000 0.5000 0.2500 1.0
S S2 8 0.2372 0.2372 0.8780 1.0
] |
MP-20 | mp-4535 | PrGaO3 | data_[Pr4Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6095]
_cell_length_b [7.8372]
_cell_length_c [5.5086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrGaO3]
_chemical_formula_sum '[Pr4 Ga4 O12]'
_cell_volume [242.1774]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0463 0.2500 0.9884 1.0
Ga Ga1 4 0.0000 0.0000 0.5000 1.0
O O2 8 0.2106 0.5444 0.2120 1.0
O O3 4 0.0195 0.7500 0.5824 1.0
] |
MP-20 | mp-1209696 | Sm12Co6Pb | data_[Sm24Co12Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [9.8690]
_cell_length_b [9.8690]
_cell_length_c [9.8690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Sm12Co6Pb]
_chemical_formula_sum '[Sm24 Co12 Pb2]'
_cell_volume [961.1991]
_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
[
Sm Sm0 24 0.0000 0.3067 0.1933 1.0
Co Co1 12 0.0000 0.1122 0.5000 1.0
Pb Pb2 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-13385 | TmAg(PSe3)2 | data_[Tm2Ag2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.6400]
_cell_length_b [6.6400]
_cell_length_c [15.0967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [TmAg(PSe3)2]
_chemical_formula_sum '[Tm2 Ag2 P4 Se12]'
_cell_volume [576.4250]
_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
[
Tm Tm0 2 0.0000 0.0000 0.2500 1.0
Ag Ag1 2 0.3333 0.6667 0.7500 1.0
P P2 4 0.3333 0.6667 0.1747 1.0
Se Se3 12 0.0222 0.3422 0.1307 1.0
] |
MP-20 | mp-865422 | YbTmRh2 | data_[Yb4Tm4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Tm 1.2500 1.7500 1.0950
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7100]
_cell_length_b [6.7100]
_cell_length_c [6.7100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbTmRh2]
_chemical_formula_sum '[Yb4 Tm4 Rh8]'
_cell_volume [302.1117]
_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
[
Yb Yb0 4 0.0000 0.0000 0.0000 1.0
Tm Tm1 4 0.0000 0.0000 0.5000 1.0
Rh Rh2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-17112 | K3Ge4Au | data_[K6Ge8Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.7118]
_cell_length_b [12.1758]
_cell_length_c [6.1953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [K3Ge4Au]
_chemical_formula_sum '[K6 Ge8 Au2]'
_cell_volume [506.2903]
_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 4 0.0000 0.2372 0.1688 1.0
K K1 2 0.0000 0.0000 0.5783 1.0
Ge Ge2 4 0.0000 0.3855 0.6727 1.0
Ge Ge3 4 0.2074 0.5000 0.9423 1.0
Au Au4 2 0.0000 0.5000 0.3092 1.0
] |
MP-20 | mp-768 | TmAl3 | data_[Tm1Al3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2226]
_cell_length_b [4.2226]
_cell_length_c [4.2226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmAl3]
_chemical_formula_sum '[Tm1 Al3]'
_cell_volume [75.2896]
_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
[
Tm Tm0 1 0.0000 0.0000 0.0000 1.0
Al Al1 3 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-21293 | Li3In2 | data_[Li9In6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7547]
_cell_length_b [4.7547]
_cell_length_c [14.7338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3In2]
_chemical_formula_sum '[Li9 In6]'
_cell_volume [288.4600]
_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 6 0.0000 0.0000 0.4038 1.0
Li Li1 3 0.0000 0.0000 0.0000 1.0
In In2 6 0.0000 0.0000 0.2089 1.0
] |
MP-20 | mp-862748 | Sr2MnZn2(AsO)2 | data_[Sr4Mn2Zn4As4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1995]
_cell_length_b [4.1995]
_cell_length_c [18.8670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2MnZn2(AsO)2]
_chemical_formula_sum '[Sr4 Mn2 Zn4 As4 O4]'
_cell_volume [332.7281]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.4135 1.0
Mn Mn1 2 0.0000 0.0000 0.0000 1.0
Zn Zn2 4 0.0000 0.5000 0.2500 1.0
As As3 4 0.0000 0.0000 0.1687 1.0
O O4 4 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-1298446 | Ca2MnGaO5 | data_[Ca8Mn4Ga4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [15.9920]
_cell_length_b [5.3751]
_cell_length_c [5.6174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca2MnGaO5]
_chemical_formula_sum '[Ca8 Mn4 Ga4 O20]'
_cell_volume [452.3349]
_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 0.1090 0.0023 0.6362 1.0
Ca Ca1 4 0.1094 0.4991 0.0809 1.0
Mn Mn2 2 0.0000 0.0133 0.0000 1.0
Mn Mn3 2 0.0000 0.5153 0.5000 1.0
Ga Ga4 4 0.2476 0.4714 0.6797 1.0
O O5 4 0.0166 0.7656 0.2587 1.0
O O6 4 0.0169 0.2592 0.2658 1.0
O O7 4 0.1379 0.5457 0.7044 1.0
O O8 4 0.1485 0.0559 0.0661 1.0
O O9 4 0.2497 0.6183 0.3727 1.0
] |
MP-20 | mp-972540 | SmYZn2 | data_[Sm4Y4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2334]
_cell_length_b [7.2334]
_cell_length_c [7.2334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SmYZn2]
_chemical_formula_sum '[Sm4 Y4 Zn8]'
_cell_volume [378.4668]
_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 0.0000 0.0000 1.0
Y Y1 4 0.0000 0.0000 0.5000 1.0
Zn Zn2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1215562 | Zn3CdO4 | data_[Zn3Cd1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3643]
_cell_length_b [3.3643]
_cell_length_c [11.0241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zn3CdO4]
_chemical_formula_sum '[Zn3 Cd1 O4]'
_cell_volume [108.0597]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0138 1.0
Zn Zn1 1 0.0000 0.0000 0.4871 1.0
Zn Zn2 1 0.6667 0.3333 0.2505 1.0
Cd Cd3 1 0.6667 0.3333 0.7553 1.0
O O4 1 0.0000 0.0000 0.1956 1.0
O O5 1 0.0000 0.0000 0.6668 1.0
O O6 1 0.6667 0.3333 0.4319 1.0
O O7 1 0.6667 0.3333 0.9589 1.0
] |
MP-20 | mp-648086 | GdGa2Co | data_[Gd4Ga8Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.1370]
_cell_length_b [17.9551]
_cell_length_c [3.9829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [GdGa2Co]
_chemical_formula_sum '[Gd4 Ga8 Co4]'
_cell_volume [295.8508]
_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
[
Gd Gd0 4 0.0000 0.3567 0.0000 1.0
Ga Ga1 4 0.0000 0.2062 0.5000 1.0
Ga Ga2 2 0.0000 0.0000 0.0000 1.0
Ga Ga3 2 0.0000 0.5000 0.5000 1.0
Co Co4 4 0.0000 0.0726 0.5000 1.0
] |
MP-20 | mp-8621 | K2PtSe2 | data_[K4Pt2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8123]
_cell_length_b [7.4453]
_cell_length_c [9.9053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [K2PtSe2]
_chemical_formula_sum '[K4 Pt2 Se4]'
_cell_volume [281.1511]
_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 4 0.0000 0.5000 0.2006 1.0
Pt Pt1 2 0.0000 0.0000 0.0000 1.0
Se Se2 4 0.0000 0.2803 0.5000 1.0
] |
MP-20 | mp-560531 | BaWO4 | data_[Ba2W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.1970]
_cell_length_b [5.9028]
_cell_length_c [7.8411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaWO4]
_chemical_formula_sum '[Ba2 W2 O8]'
_cell_volume [187.8547]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1782 0.2500 0.3230 1.0
W W1 2 0.3530 0.2500 0.8227 1.0
O O2 4 0.3166 0.0284 0.6490 1.0
O O3 2 0.0808 0.7500 0.1630 1.0
O O4 2 0.5000 0.0000 0.0000 1.0
] |
MP-20 | mvc-9843 | HoMgTi2O6 | data_[Ho2Mg2Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.6129]
_cell_length_b [5.4862]
_cell_length_c [5.2437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [HoMgTi2O6]
_chemical_formula_sum '[Ho2 Mg2 Ti4 O12]'
_cell_volume [219.0089]
_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 2 0.0000 0.6814 0.0159 1.0
Mg Mg1 2 0.0000 0.2002 0.4882 1.0
Ti Ti2 4 0.2497 0.2416 0.0012 1.0
O O3 4 0.1882 0.4410 0.3144 1.0
O O4 4 0.1893 0.9478 0.1926 1.0
O O5 2 0.0000 0.2883 0.8717 1.0
O O6 2 0.0000 0.8048 0.6076 1.0
] |
MP-20 | mp-753081 | Li3(CuO)4 | data_[Li6Cu8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.7301]
_cell_length_b [8.7525]
_cell_length_c [8.3915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li3(CuO)4]
_chemical_formula_sum '[Li6 Cu8 O8]'
_cell_volume [273.9614]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.3585 0.2605 1.0
Li Li1 2 0.0000 0.0000 0.6268 1.0
Cu Cu2 4 0.0000 0.3417 0.9084 1.0
Cu Cu3 4 0.0000 0.3480 0.5815 1.0
O O4 4 0.0000 0.2057 0.7407 1.0
O O5 2 0.0000 0.5000 0.0575 1.0
O O6 2 0.0000 0.5000 0.4355 1.0
] |
MP-20 | mp-760891 | Cu3OF5 | data_[Cu6O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.5946]
_cell_length_b [5.9140]
_cell_length_c [7.5126]
_cell_angle_alpha [90.7628]
_cell_angle_beta [90.7082]
_cell_angle_gamma [93.7392]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu3OF5]
_chemical_formula_sum '[Cu6 O2 F10]'
_cell_volume [203.6611]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.0133 0.3412 0.6687 1.0
Cu Cu1 1 0.0184 0.0096 0.0074 1.0
Cu Cu2 1 0.4697 0.4756 0.9929 1.0
Cu Cu3 1 0.4870 0.8084 0.6769 1.0
Cu Cu4 1 0.4890 0.1642 0.3245 1.0
Cu Cu5 1 0.9951 0.6680 0.3307 1.0
O O6 1 0.3011 0.5280 0.7724 1.0
O O7 1 0.3038 0.2005 0.1065 1.0
F F8 1 0.2011 0.6858 0.1137 1.0
F F9 1 0.2046 0.3497 0.4452 1.0
F F10 1 0.2093 0.0152 0.7824 1.0
F F11 1 0.2979 0.8532 0.4444 1.0
F F12 1 0.6965 0.4812 0.2195 1.0
F F13 1 0.7028 0.1466 0.5560 1.0
F F14 1 0.7137 0.8121 0.9018 1.0
F F15 1 0.7920 0.6530 0.5511 1.0
F F16 1 0.7997 0.9885 0.2231 1.0
F F17 1 0.8052 0.3192 0.8828 1.0
] |
MP-20 | mp-1183123 | Ac3Lu | data_[Ac6Lu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Lu 1.2700 1.7500 1.0010
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.8194]
_cell_length_b [7.8194]
_cell_length_c [6.3073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ac3Lu]
_chemical_formula_sum '[Ac6 Lu2]'
_cell_volume [333.9770]
_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
[
Ac Ac0 6 0.1703 0.3405 0.2500 1.0
Lu Lu1 2 0.3333 0.6667 0.7500 1.0
] |
MP-20 | mp-1184738 | HoErIn2 | data_[Ho4Er4In8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4628]
_cell_length_b [7.4628]
_cell_length_c [7.4628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HoErIn2]
_chemical_formula_sum '[Ho4 Er4 In8]'
_cell_volume [415.6222]
_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 0.0000 0.0000 0.0000 1.0
Er Er1 4 0.0000 0.0000 0.5000 1.0
In In2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1187409 | Th2CuTc | data_[Th8Cu4Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cu 1.9000 1.3500 0.8200
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1508]
_cell_length_b [7.1508]
_cell_length_c [7.1508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Th2CuTc]
_chemical_formula_sum '[Th8 Cu4 Tc4]'
_cell_volume [365.6483]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 8 0.2500 0.2500 0.2500 1.0
Tc Tc1 4 0.0000 0.0000 0.0000 1.0
Cu Cu2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1189143 | NaNdFeWO6 | data_[Na2Nd2Fe2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5561]
_cell_length_b [5.6015]
_cell_length_c [8.1117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaNdFeWO6]
_chemical_formula_sum '[Na2 Nd2 Fe2 W2 O12]'
_cell_volume [252.4509]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2552 0.4927 0.5020 1.0
Nd Nd1 2 0.2403 0.5623 0.9987 1.0
Fe Fe2 2 0.2486 0.0179 0.7413 1.0
W W3 2 0.2568 0.0123 0.2620 1.0
O O4 2 0.0238 0.3079 0.8076 1.0
O O5 2 0.0494 0.2843 0.1905 1.0
O O6 2 0.1687 0.0385 0.4826 1.0
O O7 2 0.3392 0.9875 0.0118 1.0
O O8 2 0.4333 0.7197 0.2828 1.0
O O9 2 0.4612 0.7019 0.7223 1.0
] |
MP-20 | mp-9919 | LiZnSb | data_[Li2Zn2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.4648]
_cell_length_b [4.4648]
_cell_length_c [7.2381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiZnSb]
_chemical_formula_sum '[Li2 Zn2 Sb2]'
_cell_volume [124.9563]
_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 0.1746 1.0
Zn Zn1 2 0.3333 0.6667 0.0119 1.0
Sb Sb2 2 0.3333 0.6667 0.3945 1.0
] |
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