Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 763
1.78k
|
|---|---|---|---|
MP-20 | mp-23185 | XeF4 | data_[Xe2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2734]
_cell_length_b [5.9896]
_cell_length_c [7.2711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [XeF4]
_chemical_formula_sum '[Xe2 F8]'
_cell_volume [186.3533]
_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
[
Xe Xe0 2 0.0000 0.0000 0.0000 1.0
F F1 4 0.0482 0.0088 0.3000 1.0
F F2 4 0.4261 0.6508 0.6595 1.0
] |
MP-20 | mp-757499 | Li2Fe3CoO8 | data_[Li4Fe6Co2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2113]
_cell_length_b [5.9092]
_cell_length_c [6.0317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1699]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Fe3CoO8]
_chemical_formula_sum '[Li4 Fe6 Co2 O16]'
_cell_volume [297.5191]
_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 0.2500 0.2500 0.5000 1.0
Fe Fe1 4 0.2500 0.2500 0.0000 1.0
Fe Fe2 2 0.0000 0.5000 0.0000 1.0
Co Co3 2 0.0000 0.0000 0.0000 1.0
O O4 8 0.0061 0.2386 0.7940 1.0
O O5 4 0.2285 0.0000 0.2122 1.0
O O6 4 0.2307 0.5000 0.2132 1.0
] |
MP-20 | mp-1102752 | TmCo4B | data_[Tm2Co8B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9587]
_cell_length_b [4.9587]
_cell_length_c [6.8273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [TmCo4B]
_chemical_formula_sum '[Tm2 Co8 B2]'
_cell_volume [145.3853]
_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 1 0.0000 0.0000 0.0000 1.0
Tm Tm1 1 0.0000 0.0000 0.5000 1.0
Co Co2 6 0.0000 0.5000 0.2883 1.0
Co Co3 2 0.3333 0.6667 0.0000 1.0
B B4 2 0.3333 0.6667 0.5000 1.0
] |
MP-20 | mp-22538 | Li8PbO6 | data_[Li24Pb3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.6077]
_cell_length_b [5.6077]
_cell_length_c [15.8633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li8PbO6]
_chemical_formula_sum '[Li24 Pb3 O18]'
_cell_volume [432.0145]
_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 18 0.0175 0.3151 0.2122 1.0
Li Li1 6 0.0000 0.0000 0.3457 1.0
Pb Pb2 3 0.0000 0.0000 0.0000 1.0
O O3 18 0.0089 0.3548 0.7505 1.0
] |
MP-20 | mp-13396 | LiIn2Rh | data_[Li4In8Rh4]
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
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5347]
_cell_length_b [6.5347]
_cell_length_c [6.5347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiIn2Rh]
_chemical_formula_sum '[Li4 In8 Rh4]'
_cell_volume [279.0514]
_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 0.0000 1.0
In In1 8 0.2500 0.2500 0.2500 1.0
Rh Rh2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-768241 | Dy2Ge2O7 | data_[Dy4Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.0409]
_cell_length_b [9.2244]
_cell_length_c [5.0131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Dy2Ge2O7]
_chemical_formula_sum '[Dy4 Ge4 O14]'
_cell_volume [318.1136]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0000 0.3024 0.0000 1.0
Dy Dy1 2 0.0000 0.6898 0.0000 1.0
Ge Ge2 4 0.2293 0.9947 0.4088 1.0
O O3 4 0.1011 0.4967 0.2761 1.0
O O4 4 0.2381 0.1532 0.2123 1.0
O O5 4 0.2420 0.8366 0.2124 1.0
O O6 2 0.0000 0.9847 0.5000 1.0
] |
MP-20 | mp-1040464 | NaOsO3 | data_[Na1Os1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8767]
_cell_length_b [3.8767]
_cell_length_c [3.8767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaOsO3]
_chemical_formula_sum '[Na1 Os1 O3]'
_cell_volume [58.2610]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.5000 1.0
Os Os1 1 0.0000 0.0000 0.0000 1.0
O O2 3 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-862909 | PmGeAu2 | data_[Pm4Ge4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0289]
_cell_length_b [7.0289]
_cell_length_c [7.0289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PmGeAu2]
_chemical_formula_sum '[Pm4 Ge4 Au8]'
_cell_volume [347.2709]
_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
[
Pm Pm0 4 0.0000 0.0000 0.0000 1.0
Ge Ge1 4 0.0000 0.0000 0.5000 1.0
Au Au2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1358 | DyIr2 | data_[Dy8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5826]
_cell_length_b [7.5826]
_cell_length_c [7.5826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [DyIr2]
_chemical_formula_sum '[Dy8 Ir16]'
_cell_volume [435.9651]
_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
[
Dy Dy0 8 0.0000 0.0000 0.0000 1.0
Ir Ir1 16 0.1250 0.1250 0.6250 1.0
] |
MP-20 | mp-1220450 | Nd(CrFe5)2 | data_[Nd2Cr4Fe20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6893]
_cell_length_b [8.4611]
_cell_length_c [8.5207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Nd(CrFe5)2]
_chemical_formula_sum '[Nd2 Cr4 Fe20]'
_cell_volume [338.0756]
_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 2 0.0000 0.0000 0.0000 1.0
Cr Cr1 4 0.0000 0.0000 0.3681 1.0
Fe Fe2 8 0.2500 0.2500 0.2500 1.0
Fe Fe3 4 0.0000 0.2702 0.5000 1.0
Fe Fe4 4 0.0000 0.3606 0.0000 1.0
Fe Fe5 4 0.0000 0.5000 0.2690 1.0
] |
MP-20 | mp-1207861 | VCd2BiO6 | data_[V4Cd8Bi4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.8982]
_cell_length_b [11.5350]
_cell_length_c [5.7393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [VCd2BiO6]
_chemical_formula_sum '[V4 Cd8 Bi4 O24]'
_cell_volume [589.0865]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.1644 0.0189 1.0
Cd Cd1 8 0.2062 0.1138 0.5173 1.0
Bi Bi2 4 0.0000 0.4051 0.5231 1.0
O O3 8 0.1545 0.4979 0.2717 1.0
O O4 8 0.1586 0.2203 0.8757 1.0
O O5 4 0.0000 0.0152 0.0228 1.0
O O6 4 0.0000 0.2064 0.3158 1.0
] |
MP-20 | mp-977244 | NaTi5Se8 | data_[Na2Ti10Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7818]
_cell_length_b [3.5874]
_cell_length_c [9.1500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaTi5Se8]
_chemical_formula_sum '[Na2 Ti10 Se16]'
_cell_volume [594.9097]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.5000 1.0
Ti Ti1 4 0.1501 0.5000 0.9918 1.0
Ti Ti2 4 0.2096 0.5000 0.3499 1.0
Ti Ti3 2 0.0000 0.0000 0.0000 1.0
Se Se4 4 0.0736 0.5000 0.1775 1.0
Se Se5 4 0.0829 0.0000 0.8095 1.0
Se Se6 4 0.1592 0.0000 0.4980 1.0
Se Se7 4 0.2419 0.0000 0.1598 1.0
] |
MP-20 | mp-11091 | NdMgPt | data_[Nd3Mg3Pt3]
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
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.5769]
_cell_length_b [7.5769]
_cell_length_c [4.1447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [NdMgPt]
_chemical_formula_sum '[Nd3 Mg3 Pt3]'
_cell_volume [206.0649]
_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
[
Nd Nd0 3 0.0000 0.5887 0.0000 1.0
Mg Mg1 3 0.0000 0.2409 0.5000 1.0
Pt Pt2 2 0.3333 0.6667 0.5000 1.0
Pt Pt3 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1206288 | NpSi2Ni | data_[Np4Si8Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0035]
_cell_length_b [16.1626]
_cell_length_c [4.0123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NpSi2Ni]
_chemical_formula_sum '[Np4 Si8 Ni4]'
_cell_volume [259.6277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Np Np0 4 0.0000 0.3964 0.7500 1.0
Si Si1 4 0.0000 0.0401 0.7500 1.0
Si Si2 4 0.0000 0.2505 0.2500 1.0
Ni Ni3 4 0.0000 0.1798 0.7500 1.0
] |
MP-20 | mp-998786 | TlPdF3 | data_[Tl1Pd1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3513]
_cell_length_b [4.3513]
_cell_length_c [4.3513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TlPdF3]
_chemical_formula_sum '[Tl1 Pd1 F3]'
_cell_volume [82.3846]
_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
[
Tl Tl0 1 0.0000 0.0000 0.0000 1.0
Pd Pd1 1 0.5000 0.5000 0.5000 1.0
F F2 3 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-1209159 | RbSc(WO4)2 | data_[Rb1Sc1W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9365]
_cell_length_b [5.9365]
_cell_length_c [7.8401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [RbSc(WO4)2]
_chemical_formula_sum '[Rb1 Sc1 W2 O8]'
_cell_volume [239.2797]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0000 1.0
Sc Sc1 1 0.0000 0.0000 0.5000 1.0
W W2 2 0.3333 0.6667 0.2679 1.0
O O3 6 0.1641 0.3282 0.3392 1.0
O O4 2 0.3333 0.6667 0.0415 1.0
] |
MP-20 | mp-636368 | Ga3Fe | data_[Ga12Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.2672]
_cell_length_b [6.2672]
_cell_length_c [6.5810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ga3Fe]
_chemical_formula_sum '[Ga12 Fe4]'
_cell_volume [258.4863]
_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
[
Ga Ga0 8 0.1558 0.8442 0.2370 1.0
Ga Ga1 4 0.0000 0.5000 0.0000 1.0
Fe Fe2 4 0.1563 0.1563 0.0000 1.0
] |
MP-20 | mp-1226586 | Co2Ni2Te5 | data_[Co4Ni4Te10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6310]
_cell_length_b [6.6378]
_cell_length_c [9.4377]
_cell_angle_alpha [77.8518]
_cell_angle_beta [77.8158]
_cell_angle_gamma [61.4131]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co2Ni2Te5]
_chemical_formula_sum '[Co4 Ni4 Te10]'
_cell_volume [353.6294]
_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
[
Co Co0 2 0.1919 0.2001 0.6012 1.0
Co Co1 2 0.3969 0.4039 0.1939 1.0
Ni Ni2 2 0.1954 0.1861 0.1029 1.0
Ni Ni3 2 0.4061 0.3986 0.6932 1.0
Te Te4 2 0.0373 0.3714 0.3532 1.0
Te Te5 2 0.1650 0.8261 0.2518 1.0
Te Te6 2 0.2357 0.5626 0.9476 1.0
Te Te7 2 0.3659 0.0295 0.8497 1.0
Te Te8 2 0.4387 0.7739 0.5540 1.0
] |
MP-20 | mp-15779 | Mg2SiNi3 | data_[Mg6Si3Ni9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0021]
_cell_length_b [5.0021]
_cell_length_c [11.0090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg2SiNi3]
_chemical_formula_sum '[Mg6 Si3 Ni9]'
_cell_volume [238.5508]
_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 6 0.0000 0.0000 0.1253 1.0
Si Si1 3 -0.0000 -0.0000 0.5000 1.0
Ni Ni2 9 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-1215561 | Zr2VNi3 | data_[Zr6V3Ni9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0296]
_cell_length_b [5.0296]
_cell_length_c [11.9716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr2VNi3]
_chemical_formula_sum '[Zr6 V3 Ni9]'
_cell_volume [262.2706]
_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 0.3702 1.0
V V1 3 0.0000 0.0000 0.0000 1.0
Ni Ni2 9 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-1185940 | MgPb2 | data_[Mg4Pb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.4902]
_cell_length_b [5.8032]
_cell_length_c [5.7355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MgPb2]
_chemical_formula_sum '[Mg4 Pb8]'
_cell_volume [349.1624]
_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 0.1676 0.7500 1.0
Pb Pb1 8 0.1631 0.3290 0.2500 1.0
] |
MP-20 | mp-558849 | CdBiS2Cl | data_[Cd4Bi4S8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6706]
_cell_length_b [4.0097]
_cell_length_c [12.7914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CdBiS2Cl]
_chemical_formula_sum '[Cd4 Bi4 S8 Cl4]'
_cell_volume [496.0023]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0039 0.2500 0.7637 1.0
Bi Bi1 4 0.1936 0.7500 0.5273 1.0
S S2 4 0.0527 0.2500 0.3881 1.0
S S3 4 0.2472 0.2500 0.6676 1.0
Cl Cl4 4 0.0738 0.7500 0.8938 1.0
] |
MP-20 | mp-20058 | GdAlPd | data_[Gd3Al3Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.1657]
_cell_length_b [7.1657]
_cell_length_c [4.1533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [GdAlPd]
_chemical_formula_sum '[Gd3 Al3 Pd3]'
_cell_volume [184.6850]
_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
[
Gd Gd0 3 0.0000 0.5825 0.5000 1.0
Al Al1 3 0.0000 0.2348 0.0000 1.0
Pd Pd2 2 0.3333 0.6667 0.0000 1.0
Pd Pd3 1 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-862555 | LiY2Al | data_[Li4Y8Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3136]
_cell_length_b [7.3136]
_cell_length_c [7.3136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiY2Al]
_chemical_formula_sum '[Li4 Y8 Al4]'
_cell_volume [391.1962]
_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
Y Y1 8 0.2500 0.2500 0.2500 1.0
Al Al2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-9211 | Tm2Fe2Si2C | data_[Tm4Fe4Si4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4699]
_cell_length_b [3.8907]
_cell_length_c [6.6422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.3760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm2Fe2Si2C]
_chemical_formula_sum '[Tm4 Fe4 Si4 C2]'
_cell_volume [209.1475]
_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 4 0.0590 0.5000 0.8257 1.0
Fe Fe1 4 0.2024 0.0000 0.3071 1.0
Si Si2 4 0.1589 0.0000 0.6069 1.0
C C3 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-14445 | Ca(BIr)2 | data_[Ca8B16Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.9593]
_cell_length_b [9.3067]
_cell_length_c [10.7780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ca(BIr)2]
_chemical_formula_sum '[Ca8 B16 Ir16]'
_cell_volume [597.7693]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.0000 0.0000 1.0
B B1 16 0.0000 0.1774 0.5000 1.0
Ir Ir2 16 0.0000 0.0000 0.3702 1.0
] |
MP-20 | mp-505683 | U4As6Ru7 | data_[U8As12Ru14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.3536]
_cell_length_b [8.3536]
_cell_length_c [8.3536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [U4As6Ru7]
_chemical_formula_sum '[U8 As12 Ru14]'
_cell_volume [582.9421]
_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 8 0.2500 0.2500 0.2500 1.0
As As1 12 0.0000 0.0000 0.3094 1.0
Ru Ru2 12 0.0000 0.2500 0.5000 1.0
Ru Ru3 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1025265 | Cs2CuF4 | data_[Cs4Cu2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3671]
_cell_length_b [4.3671]
_cell_length_c [14.3427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2CuF4]
_chemical_formula_sum '[Cs4 Cu2 F8]'
_cell_volume [273.5364]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.1449 1.0
Cu Cu1 2 0.0000 0.0000 0.5000 1.0
F F2 4 0.0000 0.0000 0.3644 1.0
F F3 4 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-21167 | Ni2P | data_[Ni6P3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [5.8728]
_cell_length_b [5.8728]
_cell_length_c [3.3493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ni2P]
_chemical_formula_sum '[Ni6 P3]'
_cell_volume [100.0397]
_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
[
Ni Ni0 3 0.0000 0.3991 0.5000 1.0
Ni Ni1 3 0.0000 0.7403 0.0000 1.0
P P2 2 0.3333 0.6667 0.0000 1.0
P P3 1 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-755705 | SrLaI5 | data_[Sr2La2I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.3448]
_cell_length_b [4.6862]
_cell_length_c [15.0789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3783]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrLaI5]
_chemical_formula_sum '[Sr2 La2 I10]'
_cell_volume [659.7650]
_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 2 0.0817 0.7500 0.1415 1.0
La La1 2 0.4186 0.2500 0.3466 1.0
I I2 2 0.0749 0.2500 0.3203 1.0
I I3 2 0.1487 0.7500 0.9249 1.0
I I4 2 0.3201 0.7500 0.4855 1.0
I I5 2 0.3517 0.2500 0.1346 1.0
I I6 2 0.3722 0.2500 0.7109 1.0
] |
MP-20 | mp-30974 | CsWCl6 | data_[Cs4W4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5190]
_cell_length_b [6.5926]
_cell_length_c [12.7603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsWCl6]
_chemical_formula_sum '[Cs4 W4 Cl24]'
_cell_volume [1029.1283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1168 0.2500 1.0
W W1 4 0.2500 0.2500 0.0000 1.0
Cl Cl2 8 0.0849 0.3779 0.8992 1.0
Cl Cl3 8 0.1582 0.0416 0.5392 1.0
Cl Cl4 8 0.2157 0.4109 0.1541 1.0
] |
MP-20 | mp-973314 | Ho2PdRh | data_[Ho8Pd4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pd 2.2000 1.4000 0.8462
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9020]
_cell_length_b [6.9020]
_cell_length_c [6.9020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ho2PdRh]
_chemical_formula_sum '[Ho8 Pd4 Rh4]'
_cell_volume [328.7879]
_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 8 0.2500 0.2500 0.2500 1.0
Pd Pd1 4 0.0000 0.0000 0.5000 1.0
Rh Rh2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-862970 | PmTl3 | data_[Pm1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.8255]
_cell_length_b [4.8255]
_cell_length_c [4.8255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [PmTl3]
_chemical_formula_sum '[Pm1 Tl3]'
_cell_volume [112.3631]
_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
[
Pm Pm0 1 0.0000 0.0000 0.0000 1.0
Tl Tl1 3 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-1184740 | HoErHg2 | data_[Ho4Er4Hg8]
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
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4062]
_cell_length_b [7.4062]
_cell_length_c [7.4062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HoErHg2]
_chemical_formula_sum '[Ho4 Er4 Hg8]'
_cell_volume [406.2516]
_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
Hg Hg2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-31116 | LaScO3 | data_[La4Sc4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8369]
_cell_length_b [8.1552]
_cell_length_c [5.7056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaScO3]
_chemical_formula_sum '[La4 Sc4 O12]'
_cell_volume [271.5925]
_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 0.0450 0.7500 0.9881 1.0
Sc Sc1 4 0.0000 0.0000 0.5000 1.0
O O2 8 0.2034 0.0545 0.2036 1.0
O O3 4 0.0349 0.2500 0.6023 1.0
] |
MP-20 | mp-1069604 | CaSi3Pt | data_[Ca2Si6Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.2388]
_cell_length_b [4.2388]
_cell_length_c [9.9860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaSi3Pt]
_chemical_formula_sum '[Ca2 Si6 Pt2]'
_cell_volume [179.4212]
_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 0.0000 0.0000 0.0012 1.0
Si Si1 4 0.0000 0.5000 0.2617 1.0
Si Si2 2 0.0000 0.0000 0.4033 1.0
Pt Pt3 2 0.0000 0.0000 0.6435 1.0
] |
MP-20 | mp-675977 | AgBiS2 | data_[Ag4Bi4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.9564]
_cell_length_b [7.9426]
_cell_length_c [7.0120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5372]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [AgBiS2]
_chemical_formula_sum '[Ag4 Bi4 S8]'
_cell_volume [365.0245]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.3711 0.1293 0.4973 1.0
Bi Bi1 4 0.3712 0.3734 0.9974 1.0
S S2 4 0.1270 0.1268 0.9926 1.0
S S3 4 0.1365 0.3810 0.5090 1.0
] |
MP-20 | mp-22947 | K2ReCl6 | data_[K8Re4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1032]
_cell_length_b [10.1032]
_cell_length_c [10.1032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2ReCl6]
_chemical_formula_sum '[K8 Re4 Cl24]'
_cell_volume [1031.2714]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1.0
Re Re1 4 0.0000 0.0000 0.0000 1.0
Cl Cl2 24 0.0000 0.0000 0.2354 1.0
] |
MP-20 | mp-1212934 | ErZnGe | data_[Er4Zn4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2326]
_cell_length_b [4.2326]
_cell_length_c [15.3072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ErZnGe]
_chemical_formula_sum '[Er4 Zn4 Ge4]'
_cell_volume [237.4856]
_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 2 0.0000 0.0000 0.0000 1.0
Er Er1 2 0.0000 0.0000 0.2500 1.0
Zn Zn2 4 0.3333 0.6667 0.1476 1.0
Ge Ge3 4 0.3333 0.6667 0.6120 1.0
] |
MP-20 | mp-865326 | Lu2PdPt | data_[Lu8Pd4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8594]
_cell_length_b [6.8594]
_cell_length_c [6.8594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Lu2PdPt]
_chemical_formula_sum '[Lu8 Pd4 Pt4]'
_cell_volume [322.7425]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 8 0.2500 0.2500 0.2500 1.0
Pd Pd1 4 0.0000 0.0000 0.5000 1.0
Pt Pt2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-561639 | CsSbS2 | data_[Cs4Sb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9983]
_cell_length_b [9.9551]
_cell_length_c [7.1881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSbS2]
_chemical_formula_sum '[Cs4 Sb4 S8]'
_cell_volume [559.2343]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3462 0.5718 0.2124 1.0
Sb Sb1 4 0.1013 0.1634 0.1453 1.0
S S2 4 0.1868 0.5675 0.6951 1.0
S S3 4 0.3080 0.2454 0.9550 1.0
] |
MP-20 | mp-1101917 | SnBi4Te7 | data_[Sn1Bi4Te7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4605]
_cell_length_b [4.4605]
_cell_length_c [24.5721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SnBi4Te7]
_chemical_formula_sum '[Sn1 Bi4 Te7]'
_cell_volume [423.3994]
_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
[
Sn Sn0 1 0.0000 0.0000 0.0000 1.0
Bi Bi1 2 0.3333 0.6667 0.5820 1.0
Bi Bi2 2 0.3333 0.6667 0.8385 1.0
Te Te3 2 0.0000 0.0000 0.2312 1.0
Te Te4 2 0.3333 0.6667 0.0767 1.0
Te Te5 2 0.3333 0.6667 0.3481 1.0
Te Te6 1 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1105569 | Y2Fe17 | data_[Y6Fe51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5083]
_cell_length_b [8.5083]
_cell_length_c [12.3457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Y2Fe17]
_chemical_formula_sum '[Y6 Fe51]'
_cell_volume [773.9846]
_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
[
Y Y0 6 0.0000 0.0000 0.3408 1.0
Fe Fe1 18 0.0000 0.2925 0.0000 1.0
Fe Fe2 18 0.0014 0.5007 0.8442 1.0
Fe Fe3 9 0.0000 0.5000 0.5000 1.0
Fe Fe4 6 0.0000 0.0000 0.0964 1.0
] |
MP-20 | mp-1217576 | TbBiTe3 | data_[Tb3Bi3Te9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4153]
_cell_length_b [4.4153]
_cell_length_c [31.6304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TbBiTe3]
_chemical_formula_sum '[Tb3 Bi3 Te9]'
_cell_volume [534.0203]
_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
[
Tb Tb0 3 0.0000 0.0000 0.6014 1.0
Bi Bi1 3 0.0000 0.0000 0.3993 1.0
Te Te2 3 0.0000 0.0000 0.2165 1.0
Te Te3 3 0.0000 0.0000 0.7863 1.0
Te Te4 3 0.0000 0.0000 0.9963 1.0
] |
MP-20 | mp-4584 | Tl3BO3 | data_[Tl6B2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.4254]
_cell_length_b [9.4254]
_cell_length_c [3.8874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Tl3BO3]
_chemical_formula_sum '[Tl6 B2 O6]'
_cell_volume [299.0775]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 6 0.0512 0.6968 0.2500 1.0
B B1 2 0.3333 0.6667 0.7500 1.0
O O2 6 0.1633 0.5980 0.7500 1.0
] |
MP-20 | mp-21409 | Zn(InS2)2 | data_[Zn2In4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9236]
_cell_length_b [3.9236]
_cell_length_c [26.6088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Zn(InS2)2]
_chemical_formula_sum '[Zn2 In4 S8]'
_cell_volume [354.7449]
_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 0.3333 0.6667 0.5784 1.0
In In1 2 0.0000 0.0000 0.2576 1.0
In In2 2 0.3333 0.6667 0.1061 1.0
S S3 2 0.3333 0.6667 0.1967 1.0
S S4 2 0.3333 0.6667 0.4282 1.0
S S5 2 0.3333 0.6667 0.6969 1.0
S S6 2 0.3333 0.6667 0.9367 1.0
] |
MP-20 | mp-16478 | Tb2Si5Ru3 | data_[Tb8Si20Ru12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [9.6637]
_cell_length_b [12.1608]
_cell_length_c [5.6306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Tb2Si5Ru3]
_chemical_formula_sum '[Tb8 Si20 Ru12]'
_cell_volume [661.6953]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.2325 0.1350 0.0000 1.0
Si Si1 8 0.0000 0.2919 0.2500 1.0
Si Si2 8 0.1685 0.4042 0.0000 1.0
Si Si3 4 0.0000 0.0000 0.2500 1.0
Ru Ru4 8 0.0929 0.1460 0.5000 1.0
Ru Ru5 4 0.0000 0.5000 0.2500 1.0
] |
MP-20 | mp-1206629 | Tb2Ge6Pt | data_[Tb4Ge12Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1250]
_cell_length_b [4.0965]
_cell_length_c [22.0787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Tb2Ge6Pt]
_chemical_formula_sum '[Tb4 Ge12 Pt2]'
_cell_volume [373.0874]
_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
[
Tb Tb0 2 0.5000 0.0000 0.1166 1.0
Tb Tb1 2 0.5000 0.0000 0.7779 1.0
Ge Ge2 2 0.0000 0.0000 0.2393 1.0
Ge Ge3 2 0.0000 0.0000 0.6693 1.0
Ge Ge4 2 0.0000 0.0000 0.8788 1.0
Ge Ge5 2 0.0000 0.0000 0.9927 1.0
Ge Ge6 2 0.5000 0.0000 0.3799 1.0
Ge Ge7 2 0.5000 0.0000 0.4935 1.0
Pt Pt8 2 0.0000 0.0000 0.5588 1.0
] |
MP-20 | mp-1113577 | Cs2AlAgBr6 | data_[Cs8Al4Ag4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9373]
_cell_length_b [10.9373]
_cell_length_c [10.9373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2AlAgBr6]
_chemical_formula_sum '[Cs8 Al4 Ag4 Br24]'
_cell_volume [1308.3751]
_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
Al Al1 4 0.0000 0.0000 0.0000 1.0
Ag Ag2 4 0.0000 0.0000 0.5000 1.0
Br Br3 24 0.0000 0.0000 0.2337 1.0
] |
MP-20 | mp-1105716 | YGe2Pt | data_[Y8Ge16Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3675]
_cell_length_b [8.8004]
_cell_length_c [16.4062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YGe2Pt]
_chemical_formula_sum '[Y8 Ge16 Pt8]'
_cell_volume [630.5873]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.2622 0.0000 1.0
Y Y1 4 0.0000 0.5000 0.2027 1.0
Ge Ge2 8 0.0000 0.1504 0.1991 1.0
Ge Ge3 4 0.0000 0.0000 0.4258 1.0
Ge Ge4 4 0.0000 0.5000 0.4260 1.0
Pt Pt5 8 0.0000 0.2501 0.3517 1.0
] |
MP-20 | mp-1215437 | ZnAg | data_[Zn2Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.1027]
_cell_length_b [4.7609]
_cell_length_c [4.5246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [ZnAg]
_chemical_formula_sum '[Zn2 Ag2]'
_cell_volume [66.8352]
_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 0.5000 0.5000 1.0
Ag Ag1 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-11570 | TbSn3 | data_[Tb1Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7263]
_cell_length_b [4.7263]
_cell_length_c [4.7263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TbSn3]
_chemical_formula_sum '[Tb1 Sn3]'
_cell_volume [105.5765]
_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
[
Tb Tb0 1 0.0000 0.0000 0.0000 1.0
Sn Sn1 3 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-9870 | K3Ta3(BO6)2 | data_[K3Ta3B2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.8887]
_cell_length_b [8.8887]
_cell_length_c [3.9472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [K3Ta3(BO6)2]
_chemical_formula_sum '[K3 Ta3 B2 O12]'
_cell_volume [270.0829]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.4039 0.5000 1.0
Ta Ta1 3 0.0000 0.7534 0.0000 1.0
B B2 2 0.3333 0.6667 0.0000 1.0
O O3 6 0.1886 0.6853 0.0000 1.0
O O4 3 0.0000 0.1790 0.0000 1.0
O O5 3 0.0000 0.7369 0.5000 1.0
] |
MP-20 | mp-559161 | CrCdF6 | data_[Cr3Cd3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.3059]
_cell_length_b [5.3059]
_cell_length_c [14.3337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CrCdF6]
_chemical_formula_sum '[Cr3 Cd3 F18]'
_cell_volume [349.4705]
_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
[
Cr Cr0 3 0.0000 0.0000 0.0000 1.0
Cd Cd1 3 -0.0000 0.0000 0.5000 1.0
F F2 18 0.0154 0.7222 0.0755 1.0
] |
MP-20 | mp-1216950 | TiCoNiSn | data_[Ti4Co4Ni4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0966]
_cell_length_b [6.0966]
_cell_length_c [6.0966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiCoNiSn]
_chemical_formula_sum '[Ti4 Co4 Ni4 Sn4]'
_cell_volume [226.5972]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.5000 1.0
Co Co1 4 0.2500 0.2500 0.7500 1.0
Ni Ni2 4 0.2500 0.2500 0.2500 1.0
Sn Sn3 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-567636 | VFeSb | data_[V4Fe4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7893]
_cell_length_b [5.7893]
_cell_length_c [5.7893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [VFeSb]
_chemical_formula_sum '[V4 Fe4 Sb4]'
_cell_volume [194.0305]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0000 0.0000 1.0
Fe Fe1 4 0.2500 0.2500 0.7500 1.0
Sb Sb2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-867913 | LiHo2Ir | data_[Li4Ho8Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9217]
_cell_length_b [6.9217]
_cell_length_c [6.9217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiHo2Ir]
_chemical_formula_sum '[Li4 Ho8 Ir4]'
_cell_volume [331.6236]
_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 0.0000 1.0
Ho Ho1 8 0.2500 0.2500 0.2500 1.0
Ir Ir2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1103038 | SiIr2 | data_[Si4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3272]
_cell_length_b [4.0176]
_cell_length_c [7.7370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SiIr2]
_chemical_formula_sum '[Si4 Ir8]'
_cell_volume [165.5912]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.2076 0.7500 0.6011 1.0
Ir Ir1 4 0.0219 0.7500 0.3006 1.0
Ir Ir2 4 0.1594 0.7500 0.9243 1.0
] |
MP-20 | mp-171 | VNi3 | data_[V2Ni6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.5244]
_cell_length_b [3.5244]
_cell_length_c [7.1936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [VNi3]
_chemical_formula_sum '[V2 Ni6]'
_cell_volume [89.3552]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.0000 1.0
Ni Ni1 4 0.0000 0.5000 0.2500 1.0
Ni Ni2 2 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-989737 | Ag | data_[Ag9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9461]
_cell_length_b [2.9461]
_cell_length_c [21.6140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ag]
_chemical_formula_sum '[Ag9]'
_cell_volume [162.4643]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6 0.0000 0.0000 0.2223 1.0
Ag Ag1 3 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1025365 | Sc(VGa2)2 | data_[Sc2V4Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
V 1.6300 1.3500 0.7775
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.5073]
_cell_length_b [6.5073]
_cell_length_c [5.2041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sc(VGa2)2]
_chemical_formula_sum '[Sc2 V4 Ga8]'
_cell_volume [220.3668]
_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
[
Sc Sc0 2 0.0000 0.0000 0.0000 1.0
V V1 4 0.0000 0.5000 0.2500 1.0
Ga Ga2 8 0.2000 0.8000 0.5000 1.0
] |
MP-20 | mp-1246370 | Sr4GeN4 | data_[Sr16Ge4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.7666]
_cell_length_b [12.0124]
_cell_length_c [8.5764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8443]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr4GeN4]
_chemical_formula_sum '[Sr16 Ge4 N16]'
_cell_volume [670.6403]
_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 0.1495 0.1127 0.4439 1.0
Sr Sr1 8 0.2350 0.3529 0.1333 1.0
Ge Ge2 4 0.0000 0.3762 0.7500 1.0
N N3 8 0.0464 0.2701 0.5917 1.0
N N4 8 0.2484 0.4601 0.8400 1.0
] |
MP-20 | mp-862446 | TaAlRu2 | data_[Ta4Al4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1941]
_cell_length_b [6.1941]
_cell_length_c [6.1941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TaAlRu2]
_chemical_formula_sum '[Ta4 Al4 Ru8]'
_cell_volume [237.6506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.0000 1.0
Al Al1 4 0.0000 0.0000 0.5000 1.0
Ru Ru2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-30603 | ZrCu5 | data_[Zr4Cu20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8387]
_cell_length_b [6.8387]
_cell_length_c [6.8387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrCu5]
_chemical_formula_sum '[Zr4 Cu20]'
_cell_volume [319.8294]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1.0
Cu Cu1 16 0.1245 0.1245 0.3755 1.0
Cu Cu2 4 0.2500 0.2500 0.7500 1.0
] |
MP-20 | mp-5578 | LuB2Ru3 | data_[Lu1B2Ru3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4765]
_cell_length_b [5.4765]
_cell_length_c [3.0272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [LuB2Ru3]
_chemical_formula_sum '[Lu1 B2 Ru3]'
_cell_volume [78.6271]
_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
[
Lu Lu0 1 0.0000 0.0000 0.0000 1.0
B B1 2 0.3333 0.6667 0.0000 1.0
Ru Ru2 3 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-1321525 | LiTiCoO4 | data_[Li4Ti4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3573]
_cell_length_b [5.9152]
_cell_length_c [5.8252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiTiCoO4]
_chemical_formula_sum '[Li4 Ti4 Co4 O16]'
_cell_volume [296.0174]
_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 0.1210 0.0000 0.3671 1.0
Ti Ti1 4 0.2500 0.2500 0.0000 1.0
Co Co2 2 0.0000 0.5000 0.0000 1.0
Co Co3 2 0.0000 0.5000 0.5000 1.0
O O4 8 0.0174 0.2767 0.7762 1.0
O O5 4 0.2409 0.5000 0.7650 1.0
O O6 4 0.2458 0.0000 0.7756 1.0
] |
MP-20 | mp-27359 | CsScCl3 | data_[Cs2Sc2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.6437]
_cell_length_b [7.6437]
_cell_length_c [6.0031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsScCl3]
_chemical_formula_sum '[Cs2 Sc2 Cl6]'
_cell_volume [303.7444]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.7500 1.0
Sc Sc1 2 0.0000 0.0000 0.0000 1.0
Cl Cl2 6 0.1603 0.3207 0.2500 1.0
] |
MP-20 | mp-1218719 | Sr2Sm2TlNi2O9 | data_[Sr8Sm8Tl4Ni8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [5.3665]
_cell_length_b [29.7768]
_cell_length_c [5.3990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Sr2Sm2TlNi2O9]
_chemical_formula_sum '[Sr8 Sm8 Tl4 Ni8 O36]'
_cell_volume [862.7365]
_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 0.0000 0.0847 0.5050 1.0
Sm Sm1 8 0.0000 0.2026 0.5007 1.0
Tl Tl2 4 0.0000 0.0000 0.0381 1.0
Ni Ni3 8 0.0000 0.1479 0.0014 1.0
O O4 16 0.2499 0.1504 0.7513 1.0
O O5 8 0.0000 0.0712 0.9992 1.0
O O6 8 0.0000 0.2201 0.0004 1.0
O O7 4 0.0000 0.0000 0.4780 1.0
] |
MP-20 | mp-30412 | Pb3Au | data_[Pb24Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [12.2206]
_cell_length_b [12.2206]
_cell_length_c [6.0795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Pb3Au]
_chemical_formula_sum '[Pb24 Au8]'
_cell_volume [907.9368]
_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
[
Pb Pb0 8 0.0000 0.3591 0.5000 1.0
Pb Pb1 8 0.0959 0.0959 0.7441 1.0
Pb Pb2 8 0.2005 0.2005 0.2369 1.0
Au Au3 8 0.0000 0.2940 0.0000 1.0
] |
MP-20 | mp-20866 | GeRh | data_[Ge4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [4.9259]
_cell_length_b [4.9259]
_cell_length_c [4.9259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [GeRh]
_chemical_formula_sum '[Ge4 Rh4]'
_cell_volume [119.5220]
_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
[
Ge Ge0 4 0.1630 0.3370 0.6630 1.0
Rh Rh1 4 0.1266 0.1266 0.1266 1.0
] |
MP-20 | mp-1521186 | BaEuNbInO6 | data_[Ba4Eu4Nb4In4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Eu 1.2000 1.8500 1.1985
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.3017]
_cell_length_b [8.3017]
_cell_length_c [8.3017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaEuNbInO6]
_chemical_formula_sum '[Ba4 Eu4 Nb4 In4 O24]'
_cell_volume [572.1364]
_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 0.2500 0.2500 0.2500 1.0
Eu Eu1 4 0.2500 0.2500 0.7500 1.0
Nb Nb2 4 0.0000 0.0000 0.5000 1.0
In In3 4 0.0000 0.0000 0.0000 1.0
O O4 24 0.0000 0.0000 0.2592 1.0
] |
MP-20 | mp-807 | NpTe | data_[Np4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2202]
_cell_length_b [6.2202]
_cell_length_c [6.2202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NpTe]
_chemical_formula_sum '[Np4 Te4]'
_cell_volume [240.6683]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Np Np0 4 0.0000 0.0000 0.0000 1.0
Te Te1 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-24620 | MgMoH2O5 | data_[Mg2Mo2H4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7580]
_cell_length_b [5.8915]
_cell_length_c [7.0149]
_cell_angle_alpha [100.4484]
_cell_angle_beta [94.6716]
_cell_angle_gamma [106.5265]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgMoH2O5]
_chemical_formula_sum '[Mg2 Mo2 H4 O10]'
_cell_volume [222.1106]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.3606 0.2927 0.8053 1.0
Mo Mo1 2 0.2554 0.1208 0.2539 1.0
H H2 2 0.0698 0.5928 0.1886 1.0
H H3 2 0.1301 0.6504 0.7999 1.0
O O4 2 0.0751 0.9710 0.7875 1.0
O O5 2 0.0967 0.4742 0.7814 1.0
O O6 2 0.3568 0.8632 0.1735 1.0
O O7 2 0.3595 0.2338 0.5063 1.0
O O8 2 0.3781 0.3598 0.1220 1.0
] |
MP-20 | mp-21252 | GdCo3B2 | data_[Gd1Co3B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0205]
_cell_length_b [5.0205]
_cell_length_c [3.0134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [GdCo3B2]
_chemical_formula_sum '[Gd1 Co3 B2]'
_cell_volume [65.7784]
_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
[
Gd Gd0 1 0.0000 0.0000 0.0000 1.0
Co Co1 3 0.0000 0.5000 0.5000 1.0
B B2 2 0.3333 0.6667 0.0000 1.0
] |
MP-20 | mp-1223766 | K2Ba(FeAs)6 | data_[K4Ba2Fe12As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3433]
_cell_length_b [5.4377]
_cell_length_c [7.1863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ba(FeAs)6]
_chemical_formula_sum '[K4 Ba2 Fe12 As12]'
_cell_volume [591.0724]
_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 0.1700 0.5000 0.9998 1.0
Ba Ba1 2 0.0000 0.0000 0.0000 1.0
Fe Fe2 8 0.1662 0.2498 0.4995 1.0
Fe Fe3 4 0.0000 0.2490 0.5000 1.0
As As4 4 0.0518 0.5000 0.3030 1.0
As As5 4 0.1179 0.0000 0.6974 1.0
As As6 4 0.2178 0.0000 0.3057 1.0
] |
MP-20 | mp-2059 | NbAs | data_[Nb4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [3.4847]
_cell_length_b [3.4847]
_cell_length_c [11.7615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [NbAs]
_chemical_formula_sum '[Nb4 As4]'
_cell_volume [142.8195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.4993 1.0
As As1 4 0.0000 0.0000 0.9177 1.0
] |
MP-20 | mp-849274 | LiFeOF2 | data_[Li8Fe8O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8296]
_cell_length_b [8.9665]
_cell_length_c [5.2802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFeOF2]
_chemical_formula_sum '[Li8 Fe8 O8 F16]'
_cell_volume [459.8890]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1914 0.4114 0.8228 1.0
Fe Fe1 4 0.0000 0.0729 0.7500 1.0
Fe Fe2 4 0.0000 0.2578 0.2500 1.0
O O3 8 0.1041 0.0919 0.1088 1.0
F F4 8 0.1102 0.2498 0.6099 1.0
F F5 8 0.1236 0.4110 0.1444 1.0
] |
MP-20 | mp-1188869 | Nb2N3 | data_[Nb8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3200]
_cell_length_b [3.0202]
_cell_length_c [8.1886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nb2N3]
_chemical_formula_sum '[Nb8 N12]'
_cell_volume [205.7677]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0221 0.7500 0.6872 1.0
Nb Nb1 4 0.1949 0.7500 0.0043 1.0
N N2 4 0.0456 0.2500 0.8743 1.0
N N3 4 0.1213 0.7500 0.4520 1.0
N N4 4 0.2215 0.2500 0.2026 1.0
] |
MP-20 | mp-984702 | CeDyZn2 | data_[Ce4Dy4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Dy 1.2200 1.7500 1.1310
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2277]
_cell_length_b [7.2277]
_cell_length_c [7.2277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeDyZn2]
_chemical_formula_sum '[Ce4 Dy4 Zn8]'
_cell_volume [377.5800]
_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 0.0000 0.0000 0.5000 1.0
Dy Dy1 4 0.0000 0.0000 0.0000 1.0
Zn Zn2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1102394 | Nb5B6 | data_[Nb10B12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.1680]
_cell_length_b [22.9282]
_cell_length_c [3.3203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Nb5B6]
_chemical_formula_sum '[Nb10 B12]'
_cell_volume [241.1712]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.1943 0.5000 1.0
Nb Nb1 4 0.0000 0.3858 0.0000 1.0
Nb Nb2 2 0.0000 0.0000 0.0000 1.0
B B3 4 0.0000 0.0816 0.5000 1.0
B B4 4 0.0000 0.2722 0.0000 1.0
B B5 4 0.0000 0.4602 0.5000 1.0
] |
MP-20 | mp-567540 | Ga | data_[Ga40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.6537]
_cell_length_b [13.7032]
_cell_length_c [5.2756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ga]
_chemical_formula_sum '[Ga40]'
_cell_volume [770.1937]
_cell_formula_units_Z [40]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.0000 0.3930 0.0026 1.0
Ga Ga1 8 0.1256 0.2062 0.2500 1.0
Ga Ga2 8 0.2226 0.4491 0.7500 1.0
Ga Ga3 8 0.2276 0.1392 0.7500 1.0
Ga Ga4 4 0.0000 0.0005 0.2500 1.0
Ga Ga5 4 0.0000 0.2140 0.7500 1.0
] |
MP-20 | mp-973603 | Lu2ZnPd | data_[Lu8Zn4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Zn 1.6500 1.3500 0.8800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9028]
_cell_length_b [6.9028]
_cell_length_c [6.9028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Lu2ZnPd]
_chemical_formula_sum '[Lu8 Zn4 Pd4]'
_cell_volume [328.9145]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 8 0.2500 0.2500 0.2500 1.0
Zn Zn1 4 0.0000 0.0000 0.5000 1.0
Pd Pd2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-25469 | AlCl3 | data_[Al4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0269]
_cell_length_b [10.4326]
_cell_length_c [6.6532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlCl3]
_chemical_formula_sum '[Al4 Cl12]'
_cell_volume [399.8055]
_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
[
Al Al0 4 0.0000 0.1666 0.0000 1.0
Cl Cl1 8 0.2499 0.3184 0.2104 1.0
Cl Cl2 4 0.2045 0.0000 0.2113 1.0
] |
MP-20 | mp-1208875 | Sr2ErBiO6 | data_[Sr4Er2Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Er 1.2400 1.7500 1.0300
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9262]
_cell_length_b [6.0494]
_cell_length_c [10.3152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2ErBiO6]
_chemical_formula_sum '[Sr4 Er2 Bi2 O12]'
_cell_volume [302.9432]
_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 0.2395 0.0436 0.7507 1.0
Er Er1 2 0.5000 0.0000 0.5000 1.0
Bi Bi2 2 0.0000 0.0000 0.0000 1.0
O O3 4 0.1516 0.2128 0.4508 1.0
O O4 4 0.2421 0.7029 0.4536 1.0
O O5 4 0.3343 0.0307 0.2447 1.0
] |
MP-20 | mp-27647 | AuCl3 | data_[Au4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1107]
_cell_length_b [11.9099]
_cell_length_c [6.9298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AuCl3]
_chemical_formula_sum '[Au4 Cl12]'
_cell_volume [531.4590]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Au Au0 4 0.0398 0.5839 0.7220 1.0
Cl Cl1 4 0.1724 0.1542 0.6358 1.0
Cl Cl2 4 0.2451 0.5047 0.5604 1.0
Cl Cl3 4 0.3226 0.6649 0.9848 1.0
] |
MP-20 | mp-1112161 | Cs2RbBiI6 | data_[Cs8Rb4Bi4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [13.1572]
_cell_length_b [13.1572]
_cell_length_c [13.1572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbBiI6]
_chemical_formula_sum '[Cs8 Rb4 Bi4 I24]'
_cell_volume [2277.6483]
_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
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
Rb Rb1 4 0.0000 0.0000 0.5000 1.0
Bi Bi2 4 0.0000 0.0000 0.0000 1.0
I I3 24 0.0000 0.0000 0.2343 1.0
] |
MP-20 | mp-754588 | ZrBiO4 | data_[Zr4Bi4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.3262]
_cell_length_b [5.3262]
_cell_length_c [10.8354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [ZrBiO4]
_chemical_formula_sum '[Zr4 Bi4 O16]'
_cell_volume [307.3829]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1.0
Bi Bi1 4 0.0000 0.0000 0.5000 1.0
O O2 16 0.2326 0.7616 0.8957 1.0
] |
MP-20 | mp-1187614 | YbLuHg2 | data_[Yb4Lu4Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Lu 1.2700 1.7500 1.0010
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3671]
_cell_length_b [7.3671]
_cell_length_c [7.3671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbLuHg2]
_chemical_formula_sum '[Yb4 Lu4 Hg8]'
_cell_volume [399.8451]
_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
Lu Lu1 4 0.0000 0.0000 0.5000 1.0
Hg Hg2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-863729 | Ho2OsPd | data_[Ho8Os4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Os 2.2000 1.3000 0.6730
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8717]
_cell_length_b [6.8717]
_cell_length_c [6.8717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ho2OsPd]
_chemical_formula_sum '[Ho8 Os4 Pd4]'
_cell_volume [324.4840]
_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 8 0.2500 0.2500 0.2500 1.0
Pd Pd1 4 0.0000 0.0000 0.0000 1.0
Os Os2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1288025 | Li2MnCrO4 | data_[Li8Mn4Cr4O16]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.8390]
_cell_length_b [8.6271]
_cell_length_c [5.8396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Li2MnCrO4]
_chemical_formula_sum '[Li8 Mn4 Cr4 O16]'
_cell_volume [294.1651]
_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 0.2498 0.2500 1.0
Li Li1 4 0.2463 0.5000 0.5000 1.0
Mn Mn2 4 0.0000 0.2455 0.7500 1.0
Cr Cr3 4 0.2493 0.0000 0.5000 1.0
O O4 8 0.2368 0.2324 0.5143 1.0
O O5 4 0.0000 0.0143 0.7500 1.0
O O6 4 0.0000 0.4796 0.7500 1.0
] |
MP-20 | mp-1189645 | Tb7RhBr12 | data_[Tb21Rh3Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Rh 2.2800 1.3500 0.7450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.9912]
_cell_length_b [14.9912]
_cell_length_c [10.3208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb7RhBr12]
_chemical_formula_sum '[Tb21 Rh3 Br36]'
_cell_volume [2008.7025]
_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
[
Tb Tb0 18 0.0437 0.1641 0.8535 1.0
Tb Tb1 3 0.0000 0.0000 0.5000 1.0
Rh Rh2 3 0.0000 0.0000 0.0000 1.0
Br Br3 18 0.0227 0.5850 0.6573 1.0
Br Br4 18 0.0474 0.1726 0.3430 1.0
] |
MP-20 | mp-752726 | BaLa2O4 | data_[Ba4La8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6583]
_cell_length_b [12.0906]
_cell_length_c [11.9285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaLa2O4]
_chemical_formula_sum '[Ba4 La8 O16]'
_cell_volume [527.6087]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1101 0.7500 1.0
La La1 8 0.0000 0.3662 0.5725 1.0
O O2 8 0.0000 0.2629 0.1040 1.0
O O3 4 0.0000 0.0000 0.0000 1.0
O O4 4 0.0000 0.4541 0.7500 1.0
] |
MP-20 | mp-16719 | Al12Tc | data_[Al24Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.5326]
_cell_length_b [7.5326]
_cell_length_c [7.5326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Al12Tc]
_chemical_formula_sum '[Al24 Tc2]'
_cell_volume [427.4009]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 24 0.0000 0.1875 0.3080 1.0
Tc Tc1 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-6253 | KLiBeF4 | data_[K2Li2Be2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [5.1391]
_cell_length_b [5.1391]
_cell_length_c [8.7457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [KLiBeF4]
_chemical_formula_sum '[K2 Li2 Be2 F8]'
_cell_volume [200.0281]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.4982 1.0
Li Li1 2 0.3333 0.6667 0.8032 1.0
Be Be2 2 0.3333 0.6667 0.1955 1.0
F F3 6 0.0419 0.3794 0.2510 1.0
F F4 2 0.3333 0.6667 0.0162 1.0
] |
MP-20 | mp-25250 | MoP2O7 | data_[Mo2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9879]
_cell_length_b [8.4034]
_cell_length_c [7.0661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [MoP2O7]
_chemical_formula_sum '[Mo2 P4 O14]'
_cell_volume [284.5011]
_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
[
Mo Mo0 2 0.2123 0.5524 0.7259 1.0
P P1 2 0.2460 0.2849 0.1061 1.0
P P2 2 0.3861 0.8672 0.5101 1.0
O O3 2 0.0034 0.2247 0.1794 1.0
O O4 2 0.1443 0.3839 0.9216 1.0
O O5 2 0.1488 0.9889 0.4699 1.0
O O6 2 0.2838 0.6961 0.5096 1.0
O O7 2 0.4252 0.4076 0.2703 1.0
O O8 2 0.4304 0.3844 0.6312 1.0
O O9 2 0.4404 0.1461 0.0868 1.0
] |
MP-20 | mp-22414 | CuSeO3 | data_[Cu4Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1516]
_cell_length_b [7.3068]
_cell_length_c [5.4768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuSeO3]
_chemical_formula_sum '[Cu4 Se4 O12]'
_cell_volume [246.1695]
_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
[
Cu Cu0 4 0.0000 0.0000 0.5000 1.0
Se Se1 4 0.0456 0.2500 0.0087 1.0
O O2 8 0.2059 0.0676 0.9152 1.0
O O3 4 0.0713 0.2500 0.3347 1.0
] |
MP-20 | mp-1184427 | Gd2AlZn | data_[Gd8Al4Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2971]
_cell_length_b [7.2971]
_cell_length_c [7.2971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Gd2AlZn]
_chemical_formula_sum '[Gd8 Al4 Zn4]'
_cell_volume [388.5577]
_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
Al Al1 4 0.0000 0.0000 0.5000 1.0
Zn Zn2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1019535 | BaAl2(SiO4)2 | data_[Ba1Al2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.3450]
_cell_length_b [5.3450]
_cell_length_c [7.9633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaAl2(SiO4)2]
_chemical_formula_sum '[Ba1 Al2 Si2 O8]'
_cell_volume [197.0244]
_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
Al Al1 2 0.3333 0.6667 0.2969 1.0
Si Si2 2 0.3333 0.6667 0.7135 1.0
O O3 6 0.0112 0.5736 0.7904 1.0
O O4 2 0.3333 0.6667 0.5126 1.0
] |
MP-20 | mp-1208560 | TaTlCl6 | data_[Ta4Tl4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3283]
_cell_length_b [6.4900]
_cell_length_c [12.5199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TaTlCl6]
_chemical_formula_sum '[Ta4 Tl4 Cl24]'
_cell_volume [979.8519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.2500 0.2500 0.0000 1.0
Tl Tl1 4 0.0000 0.1185 0.2500 1.0
Cl Cl2 8 0.0816 0.3813 0.8966 1.0
Cl Cl3 8 0.1550 0.0491 0.5402 1.0
Cl Cl4 8 0.2142 0.4151 0.1590 1.0
] |
MP-20 | mp-1113369 | Cs2CuBiF6 | data_[Cs8Cu4Bi4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.1992]
_cell_length_b [9.1992]
_cell_length_c [9.1992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2CuBiF6]
_chemical_formula_sum '[Cs8 Cu4 Bi4 F24]'
_cell_volume [778.4844]
_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
Cu Cu1 4 0.0000 0.0000 0.5000 1.0
Bi Bi2 4 0.0000 0.0000 0.0000 1.0
F F3 24 0.0000 0.0000 0.2508 1.0
] |
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