Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 763
1.78k
|
|---|---|---|---|
MP-20 | mp-865915 | Li2AcPb | data_[Li8Ac4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ac 1.1000 1.9500 1.2600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3508]
_cell_length_b [7.3508]
_cell_length_c [7.3508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2AcPb]
_chemical_formula_sum '[Li8 Ac4 Pb4]'
_cell_volume [397.1957]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1.0
Ac Ac1 4 0.0000 0.0000 0.5000 1.0
Pb Pb2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-2490 | GaP | data_[Ga4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.5063]
_cell_length_b [5.5063]
_cell_length_c [5.5063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [GaP]
_chemical_formula_sum '[Ga4 P4]'
_cell_volume [166.9474]
_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 4 0.0000 0.0000 0.0000 1.0
P P1 4 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mvc-5434 | Zn(CuO2)2 | data_[Zn4Cu8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3418]
_cell_length_b [5.8883]
_cell_length_c [5.8969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6046]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn(CuO2)2]
_chemical_formula_sum '[Zn4 Cu8 O16]'
_cell_volume [295.5683]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1233 0.0000 0.8763 1.0
Cu Cu1 4 0.2500 0.2500 0.5000 1.0
Cu Cu2 2 0.0000 0.5000 0.0000 1.0
Cu Cu3 2 0.0000 0.5000 0.5000 1.0
O O4 8 0.0115 0.2752 0.2579 1.0
O O5 4 0.2367 0.5000 0.7159 1.0
O O6 4 0.2450 0.5000 0.2695 1.0
] |
MP-20 | mp-1174001 | Li5Mn(CoO4)2 | data_[Li5Mn1Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.9714]
_cell_length_b [5.9080]
_cell_length_c [5.0711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li5Mn(CoO4)2]
_chemical_formula_sum '[Li5 Mn1 Co2 O8]'
_cell_volume [141.3196]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.2600 0.5000 1.0
Li Li1 1 0.0000 0.5000 0.0000 1.0
Li Li2 1 0.5000 0.0000 0.5000 1.0
Li Li3 1 0.5000 0.5000 0.5000 1.0
Mn Mn4 1 0.0000 0.0000 0.0000 1.0
Co Co5 2 0.5000 0.2591 0.0000 1.0
O O6 4 0.2498 0.2315 0.2204 1.0
O O7 2 0.2423 0.0000 0.7712 1.0
O O8 2 0.2755 0.5000 0.7603 1.0
] |
MP-20 | mp-13508 | Er4In(NiGe2)2 | data_[Er8In2Ni4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.4094]
_cell_length_b [4.2098]
_cell_length_c [7.0125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er4In(NiGe2)2]
_chemical_formula_sum '[Er8 In2 Ni4 Ge8]'
_cell_volume [431.0113]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0915 0.5000 0.3911 1.0
Er Er1 4 0.1559 0.5000 0.9375 1.0
In In2 2 0.0000 0.0000 0.0000 1.0
Ni Ni3 4 0.2175 0.0000 0.6407 1.0
Ge Ge4 4 0.0658 0.0000 0.6627 1.0
Ge Ge5 4 0.2025 0.0000 0.2678 1.0
] |
MP-20 | mp-20084 | GdRh2 | data_[Gd8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5976]
_cell_length_b [7.5976]
_cell_length_c [7.5976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [GdRh2]
_chemical_formula_sum '[Gd8 Rh16]'
_cell_volume [438.5558]
_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
[
Gd Gd0 8 0.0000 0.0000 0.5000 1.0
Rh Rh1 16 0.1250 0.1250 0.1250 1.0
] |
MP-20 | mp-19785 | HoFeO3 | data_[Ho4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6390]
_cell_length_b [7.7005]
_cell_length_c [5.3130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoFeO3]
_chemical_formula_sum '[Ho4 Fe4 O12]'
_cell_volume [230.7086]
_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 0.0697 0.2500 0.9803 1.0
Fe Fe1 4 0.0000 0.0000 0.5000 1.0
O O2 8 0.1933 0.5610 0.1904 1.0
O O3 4 0.0452 0.7500 0.6195 1.0
] |
MP-20 | mp-861507 | ScAlIr2 | data_[Sc4Al4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2486]
_cell_length_b [6.2486]
_cell_length_c [6.2486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ScAlIr2]
_chemical_formula_sum '[Sc4 Al4 Ir8]'
_cell_volume [243.9775]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.0000 1.0
Al Al1 4 0.0000 0.0000 0.5000 1.0
Ir Ir2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1217052 | Ti6P2O | data_[Ti12P4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8346]
_cell_length_b [3.2927]
_cell_length_c [7.7334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti6P2O]
_chemical_formula_sum '[Ti12 P4 O2]'
_cell_volume [250.3565]
_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
[
Ti Ti0 4 0.0552 0.5000 0.2407 1.0
Ti Ti1 4 0.1373 0.0000 0.5475 1.0
Ti Ti2 4 0.1392 0.0000 0.9442 1.0
P P3 4 0.2487 0.5000 0.7520 1.0
O O4 2 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-20545 | Cu3AsS4 | data_[Cu3As1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.3086]
_cell_length_b [5.3086]
_cell_length_c [5.3086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Cu3AsS4]
_chemical_formula_sum '[Cu3 As1 S4]'
_cell_volume [149.6046]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 3 0.0000 0.5000 0.5000 1.0
As As1 1 0.0000 0.0000 0.0000 1.0
S S2 4 0.2553 0.7447 0.7447 1.0
] |
MP-20 | mp-13033 | MgTe | data_[Mg4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5126]
_cell_length_b [6.5126]
_cell_length_c [6.5126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgTe]
_chemical_formula_sum '[Mg4 Te4]'
_cell_volume [276.2267]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1.0
Te Te1 4 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1105201 | Ba5In4Te4S7 | data_[Ba10In8Te8S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.4463]
_cell_length_b [39.8571]
_cell_length_c [7.4697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ba5In4Te4S7]
_chemical_formula_sum '[Ba10 In8 Te8 S14]'
_cell_volume [1323.7564]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.3152 0.5053 1.0
Ba Ba1 4 0.0000 0.3862 0.0053 1.0
Ba Ba2 2 0.0000 0.5000 0.1564 1.0
In In3 4 0.0000 0.0540 0.1476 1.0
In In4 4 0.0000 0.1982 0.5250 1.0
Te Te5 4 0.0000 0.2594 0.0864 1.0
Te Te6 4 0.0000 0.4108 0.5044 1.0
S S7 4 0.0000 0.0527 0.4804 1.0
S S8 4 0.0000 0.1534 0.7579 1.0
S S9 4 0.0000 0.1585 0.2719 1.0
S S10 2 0.0000 0.0000 0.9736 1.0
] |
MP-20 | mp-1186768 | Ta2FeRu | data_[Ta8Fe4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2720]
_cell_length_b [6.2720]
_cell_length_c [6.2720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ta2FeRu]
_chemical_formula_sum '[Ta8 Fe4 Ru4]'
_cell_volume [246.7267]
_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 8 0.2500 0.2500 0.2500 1.0
Fe Fe1 4 0.0000 0.0000 0.5000 1.0
Ru Ru2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-24155 | ZrH2 | data_[Zr4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.8185]
_cell_length_b [4.8185]
_cell_length_c [4.8185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrH2]
_chemical_formula_sum '[Zr4 H8]'
_cell_volume [111.8722]
_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
H H1 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-864925 | NdMgZn2 | data_[Nd4Mg4Zn8]
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
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0028]
_cell_length_b [7.0028]
_cell_length_c [7.0028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdMgZn2]
_chemical_formula_sum '[Nd4 Mg4 Zn8]'
_cell_volume [343.4171]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.0000 1.0
Mg Mg1 4 0.0000 0.0000 0.5000 1.0
Zn Zn2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1206409 | K(FeP)2 | data_[K2Fe4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8063]
_cell_length_b [3.8063]
_cell_length_c [12.5976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K(FeP)2]
_chemical_formula_sum '[K2 Fe4 P4]'
_cell_volume [182.5120]
_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 0.0000 1.0
Fe Fe1 4 0.0000 0.5000 0.2500 1.0
P P2 4 0.0000 0.0000 0.3357 1.0
] |
MP-20 | mp-1080730 | Sr2ZrMnO6 | data_[Sr8Zr4Mn4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0264]
_cell_length_b [8.0264]
_cell_length_c [8.0264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2ZrMnO6]
_chemical_formula_sum '[Sr8 Zr4 Mn4 O24]'
_cell_volume [517.0933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1.0
Zr Zr1 4 0.0000 0.0000 0.0000 1.0
Mn Mn2 4 0.0000 0.0000 0.5000 1.0
O O3 24 0.0000 0.0000 0.2602 1.0
] |
MP-20 | mp-567259 | CdI2 | data_[Cd1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3469]
_cell_length_b [4.3469]
_cell_length_c [7.3002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd1 I2]'
_cell_volume [119.4609]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.0000 1.0
I I1 2 0.3333 0.6667 0.2351 1.0
] |
MP-20 | mp-1114350 | KRb2MnF6 | data_[K4Rb8Mn4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0268]
_cell_length_b [9.0268]
_cell_length_c [9.0268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KRb2MnF6]
_chemical_formula_sum '[K4 Rb8 Mn4 F24]'
_cell_volume [735.5320]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1.0
K K1 4 0.0000 0.0000 0.5000 1.0
Mn Mn2 4 0.0000 0.0000 0.0000 1.0
F F3 24 0.0000 0.0000 0.2173 1.0
] |
MP-20 | mp-1219708 | PrYAl4 | data_[Pr4Y4Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.9873]
_cell_length_b [7.9873]
_cell_length_c [7.9873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PrYAl4]
_chemical_formula_sum '[Pr4 Y4 Al16]'
_cell_volume [509.5720]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.2500 0.2500 0.7500 1.0
Y Y1 4 0.0000 0.0000 0.0000 1.0
Al Al2 16 0.1251 0.1251 0.3749 1.0
] |
MP-20 | mp-1222995 | LaMnCuGe2 | data_[La2Mn2Cu2Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.2186]
_cell_length_b [4.2186]
_cell_length_c [10.6203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [LaMnCuGe2]
_chemical_formula_sum '[La2 Mn2 Cu2 Ge4]'
_cell_volume [189.0032]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0000 1.0
Mn Mn1 2 0.0000 0.5000 0.7500 1.0
Cu Cu2 2 0.0000 0.5000 0.2500 1.0
Ge Ge3 4 0.0000 0.0000 0.3771 1.0
] |
MP-20 | mp-1071078 | NiSe2 | data_[Ni2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.9010]
_cell_length_b [5.9755]
_cell_length_c [3.7134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [NiSe2]
_chemical_formula_sum '[Ni2 Se4]'
_cell_volume [108.7489]
_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
[
Ni Ni0 2 0.0000 0.0000 0.0000 1.0
Se Se1 4 0.2095 0.3737 0.0000 1.0
] |
MP-20 | mp-1220840 | Nb3Pb2O7F5 | data_[Nb6Pb4O14F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.8851]
_cell_length_b [3.9617]
_cell_length_c [33.5644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Nb3Pb2O7F5]
_chemical_formula_sum '[Nb6 Pb4 O14 F10]'
_cell_volume [516.6042]
_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 2 0.0000 0.0000 0.3804 1.0
Nb Nb1 2 0.0000 0.0000 0.4956 1.0
Nb Nb2 2 0.0000 0.0000 0.6158 1.0
Pb Pb3 2 0.0000 0.0000 0.2099 1.0
Pb Pb4 2 0.0000 0.0000 0.8049 1.0
O O5 2 0.0000 0.0000 0.4357 1.0
O O6 2 0.0000 0.0000 0.5631 1.0
O O7 2 0.0000 0.5000 0.0037 1.0
O O8 2 0.0000 0.5000 0.1262 1.0
O O9 2 0.0000 0.5000 0.3686 1.0
O O10 2 0.0000 0.5000 0.5026 1.0
O O11 2 0.0000 0.5000 0.8678 1.0
F F12 2 0.0000 0.0000 0.3120 1.0
F F13 2 0.0000 0.0000 0.6832 1.0
F F14 2 0.0000 0.5000 0.2513 1.0
F F15 2 0.0000 0.5000 0.6279 1.0
F F16 2 0.0000 0.5000 0.7513 1.0
] |
MP-20 | mp-1226290 | CrFe3As4 | data_[Cr1Fe3As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.3838]
_cell_length_b [3.4543]
_cell_length_c [6.0376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CrFe3As4]
_chemical_formula_sum '[Cr1 Fe3 As4]'
_cell_volume [112.2833]
_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
[
Cr Cr0 1 0.4971 0.0000 0.7021 1.0
Fe Fe1 1 0.0034 0.5000 0.2023 1.0
Fe Fe2 1 0.0035 0.0000 0.7925 1.0
Fe Fe3 1 0.5027 0.5000 0.3062 1.0
As As4 1 0.1877 0.5000 0.5752 1.0
As As5 1 0.2921 0.0000 0.0871 1.0
As As6 1 0.7074 0.5000 0.9235 1.0
As As7 1 0.8061 0.0000 0.4111 1.0
] |
MP-20 | mp-1094862 | MgZn | data_[Mg1Zn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0555]
_cell_length_b [3.0555]
_cell_length_c [3.8329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgZn]
_chemical_formula_sum '[Mg1 Zn1]'
_cell_volume [35.7843]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1.0
Zn Zn1 1 0.5000 0.5000 0.5000 1.0
] |
MP-20 | mp-2511 | PbF2 | data_[Pb4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5659]
_cell_length_b [3.9464]
_cell_length_c [7.8079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PbF2]
_chemical_formula_sum '[Pb4 F8]'
_cell_volume [202.3161]
_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
[
Pb Pb0 4 0.2428 0.7500 0.5982 1.0
F F1 4 0.0172 0.7500 0.3520 1.0
F F2 4 0.1414 0.7500 0.9291 1.0
] |
MP-20 | mp-1227698 | Ca2TlIn | data_[Ca2Tl1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8969]
_cell_length_b [3.8969]
_cell_length_c [7.6389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca2TlIn]
_chemical_formula_sum '[Ca2 Tl1 In1]'
_cell_volume [116.0035]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.2489 1.0
Tl Tl1 1 0.5000 0.5000 0.5000 1.0
In In2 1 0.5000 0.5000 0.0000 1.0
] |
MP-20 | mp-22811 | InCuSe2 | data_[In4Cu4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.8787]
_cell_length_b [5.8787]
_cell_length_c [11.8026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [InCuSe2]
_chemical_formula_sum '[In4 Cu4 Se8]'
_cell_volume [407.8919]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.0000 0.5000 1.0
Cu Cu1 4 0.0000 0.0000 0.0000 1.0
Se Se2 8 0.2194 0.2500 0.1250 1.0
] |
MP-20 | mp-1227446 | Ca2SmYMn4O12 | data_[Ca2Sm1Y1Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.4066]
_cell_length_b [7.6161]
_cell_length_c [5.5424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca2SmYMn4O12]
_chemical_formula_sum '[Ca2 Sm1 Y1 Mn4 O12]'
_cell_volume [228.2204]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0107 0.5000 0.9541 1.0
Ca Ca1 1 0.5109 0.0000 0.5470 1.0
Sm Sm2 1 0.4850 0.5000 0.4474 1.0
Y Y3 1 0.9832 0.0000 0.0574 1.0
Mn Mn4 2 0.4988 0.2486 0.9973 1.0
Mn Mn5 2 0.9998 0.2486 0.5033 1.0
O O6 2 0.2129 0.2955 0.2131 1.0
O O7 2 0.2942 0.2956 0.7068 1.0
O O8 2 0.7139 0.2013 0.2852 1.0
O O9 2 0.7958 0.1988 0.7959 1.0
O O10 1 0.0869 0.0000 0.4664 1.0
O O11 1 0.3979 0.0000 0.9757 1.0
O O12 1 0.5850 0.5000 0.0246 1.0
O O13 1 0.9093 0.5000 0.5240 1.0
] |
MP-20 | mp-1208851 | Sr2GdBiO6 | data_[Sr4Gd2Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Gd 1.2000 1.8000 1.0750
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 [5.9795]
_cell_length_b [6.1416]
_cell_length_c [10.4354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2GdBiO6]
_chemical_formula_sum '[Sr4 Gd2 Bi2 O12]'
_cell_volume [314.1073]
_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 0.2396 0.0467 0.7521 1.0
Gd Gd1 2 0.5000 0.0000 0.5000 1.0
Bi Bi2 2 0.0000 0.0000 0.0000 1.0
O O3 4 0.1400 0.2142 0.4449 1.0
O O4 4 0.2413 0.6971 0.4521 1.0
O O5 4 0.3380 0.0388 0.2412 1.0
] |
MP-20 | mp-1077915 | HgAsPd5 | data_[Hg1As1Pd5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0598]
_cell_length_b [4.0598]
_cell_length_c [7.1666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HgAsPd5]
_chemical_formula_sum '[Hg1 As1 Pd5]'
_cell_volume [118.1187]
_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
[
Hg Hg0 1 0.5000 0.5000 0.0000 1.0
As As1 1 0.0000 0.0000 0.5000 1.0
Pd Pd2 4 0.0000 0.5000 0.2927 1.0
Pd Pd3 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-9782 | KAg3Se2 | data_[K4Ag12Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7572]
_cell_length_b [4.4308]
_cell_length_c [8.9728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KAg3Se2]
_chemical_formula_sum '[K4 Ag12 Se8]'
_cell_volume [601.5166]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1361 0.0000 0.0513 1.0
Ag Ag1 4 0.0562 0.0000 0.4003 1.0
Ag Ag2 4 0.0936 0.5000 0.6472 1.0
Ag Ag3 4 0.1866 0.5000 0.4324 1.0
Se Se4 4 0.0139 0.5000 0.2087 1.0
Se Se5 4 0.2020 0.0000 0.7042 1.0
] |
MP-20 | mp-754472 | HoCuO2 | data_[Ho3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5330]
_cell_length_b [3.5330]
_cell_length_c [17.1716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [HoCuO2]
_chemical_formula_sum '[Ho3 Cu3 O6]'
_cell_volume [185.6217]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 3 -0.0000 -0.0000 0.5000 1.0
Cu Cu1 3 0.0000 0.0000 0.0000 1.0
O O2 6 0.0000 0.0000 0.1067 1.0
] |
MP-20 | mp-1183214 | Ag3Au | data_[Ag6Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1744]
_cell_length_b [4.1744]
_cell_length_c [8.2846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ag3Au]
_chemical_formula_sum '[Ag6 Au2]'
_cell_volume [144.3666]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.5000 0.2500 1.0
Ag Ag1 2 0.0000 0.0000 0.5000 1.0
Au Au2 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1173107 | TaVO4 | data_[Ta2V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.6128]
_cell_length_b [6.7295]
_cell_length_c [3.1097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [TaVO4]
_chemical_formula_sum '[Ta2 V2 O8]'
_cell_volume [138.3856]
_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
[
Ta Ta0 2 0.0000 0.0000 0.0000 1.0
V V1 2 0.0000 0.5000 0.5000 1.0
O O2 4 0.0000 0.1927 0.5000 1.0
O O3 4 0.2020 0.5000 0.0000 1.0
] |
MP-20 | mp-5840 | LiScO2 | data_[Li4Sc4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.2151]
_cell_length_b [4.2151]
_cell_length_c [9.3966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiScO2]
_chemical_formula_sum '[Li4 Sc4 O8]'
_cell_volume [166.9534]
_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
Sc Sc1 4 0.0000 0.0000 0.5000 1.0
O O2 8 0.0000 0.0000 0.2721 1.0
] |
MP-20 | mp-1540438 | Mg(CrS2)2 | data_[Mg8Cr16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.2029]
_cell_length_b [10.2029]
_cell_length_c [10.2029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mg(CrS2)2]
_chemical_formula_sum '[Mg8 Cr16 S32]'
_cell_volume [1062.1147]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.0000 0.0000 1.0
Cr Cr1 16 0.1250 0.1250 0.6250 1.0
S S2 32 0.1117 0.1117 0.3883 1.0
] |
MP-20 | mp-753395 | FePO4 | data_[Fe2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2440]
_cell_length_b [5.2525]
_cell_length_c [6.3864]
_cell_angle_alpha [86.3213]
_cell_angle_beta [73.2103]
_cell_angle_gamma [68.8267]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FePO4]
_chemical_formula_sum '[Fe2 P2 O8]'
_cell_volume [156.8808]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2562 0.2029 0.7070 1.0
P P1 2 0.1317 0.1746 0.2284 1.0
O O2 2 0.0545 0.9213 0.2165 1.0
O O3 2 0.1338 0.5850 0.6473 1.0
O O4 2 0.2713 0.2557 0.0011 1.0
O O5 2 0.3554 0.0976 0.3668 1.0
] |
MP-20 | mp-7469 | NaCuO | data_[Na8Cu8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.8676]
_cell_length_b [8.8676]
_cell_length_c [4.7275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NaCuO]
_chemical_formula_sum '[Na8 Cu8 O8]'
_cell_volume [371.7501]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.3258 0.5000 1.0
Cu Cu1 8 0.1487 0.1487 0.0000 1.0
O O2 8 0.0000 0.2944 0.0000 1.0
] |
MP-20 | mp-1216688 | U2AsS | data_[U6As3S3]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0365]
_cell_length_b [4.0365]
_cell_length_c [18.9861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [U2AsS]
_chemical_formula_sum '[U6 As3 S3]'
_cell_volume [267.9051]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 6 0.0000 0.0000 0.2447 1.0
As As1 3 0.0000 0.0000 0.0000 1.0
S S2 3 -0.0000 -0.0000 0.5000 1.0
] |
MP-20 | mp-1111239 | K2NaBiCl6 | data_[K8Na4Bi4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8976]
_cell_length_b [10.8976]
_cell_length_c [10.8976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaBiCl6]
_chemical_formula_sum '[K8 Na4 Bi4 Cl24]'
_cell_volume [1294.1624]
_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
[
K K0 8 0.2500 0.2500 0.2500 1.0
Na Na1 4 0.0000 0.0000 0.5000 1.0
Bi Bi2 4 0.0000 0.0000 0.0000 1.0
Cl Cl3 24 0.0000 0.0000 0.2485 1.0
] |
MP-20 | mp-556582 | Cu(IO3)2 | data_[Cu2I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1045]
_cell_length_b [6.3441]
_cell_length_c [8.3655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cu(IO3)2]
_chemical_formula_sum '[Cu2 I4 O12]'
_cell_volume [270.6905]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.5000 0.0000 0.5000 1.0
I I1 2 0.0387 0.7500 0.2420 1.0
I I2 2 0.4667 0.7500 0.8417 1.0
O O3 4 0.2529 0.5340 0.9008 1.0
O O4 4 0.2638 0.5300 0.3092 1.0
O O5 2 0.1906 0.2500 0.5998 1.0
O O6 2 0.3655 0.7500 0.6169 1.0
] |
MP-20 | mp-976589 | NaIn3 | data_[Na1In3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7339]
_cell_length_b [4.7339]
_cell_length_c [4.7339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaIn3]
_chemical_formula_sum '[Na1 In3]'
_cell_volume [106.0873]
_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 0.0000 0.0000 0.0000 1.0
In In1 3 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-1224793 | FePd2 | data_[Fe1Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [2.7164]
_cell_length_b [2.7164]
_cell_length_c [6.4923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [FePd2]
_chemical_formula_sum '[Fe1 Pd2]'
_cell_volume [41.4866]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0000 1.0
Pd Pd1 2 0.3333 0.6667 0.6836 1.0
] |
MP-20 | mp-1104274 | Sm4(FeB2)3 | data_[Sm12Fe9B18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3575]
_cell_length_b [5.3575]
_cell_length_c [22.3438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm4(FeB2)3]
_chemical_formula_sum '[Sm12 Fe9 B18]'
_cell_volume [555.4051]
_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
[
Sm Sm0 6 0.0000 0.0000 0.2568 1.0
Sm Sm1 6 0.0000 0.0000 0.4112 1.0
Fe Fe2 6 0.0000 0.0000 0.1150 1.0
Fe Fe3 3 0.0000 0.0000 0.0000 1.0
B B4 18 0.0000 0.3329 0.5000 1.0
] |
MP-20 | mp-1103735 | Rb3Lu(PO4)2 | data_[Rb3Lu1P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Lu 1.2700 1.7500 1.0010
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6580]
_cell_length_b [5.6580]
_cell_length_c [8.2964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb3Lu(PO4)2]
_chemical_formula_sum '[Rb3 Lu1 P2 O8]'
_cell_volume [230.0143]
_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 2 0.3333 0.6667 0.2596 1.0
Rb Rb1 1 0.0000 0.0000 0.5000 1.0
Lu Lu2 1 0.0000 0.0000 0.0000 1.0
P P3 2 0.3333 0.6667 0.7838 1.0
O O4 6 0.1830 0.3660 0.8479 1.0
O O5 2 0.3333 0.6667 0.5994 1.0
] |
MP-20 | mp-1079648 | U(GeRh)2 | data_[U2Ge4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2045]
_cell_length_b [4.2045]
_cell_length_c [10.1804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [U(GeRh)2]
_chemical_formula_sum '[U2 Ge4 Rh4]'
_cell_volume [179.9626]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.0000 0.5000 0.2564 1.0
Ge Ge1 2 0.0000 0.0000 0.5000 1.0
Ge Ge2 2 0.0000 0.5000 0.8685 1.0
Rh Rh3 2 0.0000 0.0000 0.0000 1.0
Rh Rh4 2 0.0000 0.5000 0.6307 1.0
] |
MP-20 | mp-1518656 | SrCaHfTiO6 | data_[Sr4Ca4Hf4Ti4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.0371]
_cell_length_b [8.0371]
_cell_length_c [8.0371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrCaHfTiO6]
_chemical_formula_sum '[Sr4 Ca4 Hf4 Ti4 O24]'
_cell_volume [519.1496]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2500 0.2500 0.2500 1.0
Ca Ca1 4 0.2500 0.2500 0.7500 1.0
Hf Hf2 4 0.0000 0.0000 0.0000 1.0
Ti Ti3 4 0.0000 0.0000 0.5000 1.0
O O4 24 0.0000 0.0000 0.2561 1.0
] |
MP-20 | mp-1027714 | Mo3W(SeS)4 | data_[Mo3W1Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2535]
_cell_length_b [3.2535]
_cell_length_c [36.8606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo3W(SeS)4]
_chemical_formula_sum '[Mo3 W1 Se4 S4]'
_cell_volume [337.8969]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.3333 0.6667 0.0939 1.0
Mo Mo1 1 0.3333 0.6667 0.4697 1.0
Mo Mo2 1 0.6667 0.3333 0.2818 1.0
W W3 1 0.6667 0.3333 0.6575 1.0
Se Se4 1 0.3333 0.6667 0.2357 1.0
Se Se5 1 0.3333 0.6667 0.3279 1.0
Se Se6 1 0.6667 0.3333 0.0478 1.0
Se Se7 1 0.6667 0.3333 0.1400 1.0
S S8 1 0.3333 0.6667 0.6155 1.0
S S9 1 0.3333 0.6667 0.6996 1.0
S S10 1 0.6667 0.3333 0.4278 1.0
S S11 1 0.6667 0.3333 0.5116 1.0
] |
MP-20 | mp-1173996 | Li5Co3O8 | data_[Li5Co3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.9675]
_cell_length_b [5.8411]
_cell_length_c [5.0610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li5Co3O8]
_chemical_formula_sum '[Li5 Co3 O8]'
_cell_volume [138.7574]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.2577 0.5000 1.0
Li Li1 1 0.0000 0.0000 0.5000 1.0
Li Li2 1 0.0000 0.5000 0.5000 1.0
Li Li3 1 0.5000 0.5000 0.0000 1.0
Co Co4 2 0.0000 0.2553 0.0000 1.0
Co Co5 1 0.5000 0.0000 0.0000 1.0
O O6 4 0.2545 0.2290 0.7807 1.0
O O7 2 0.2221 0.5000 0.2401 1.0
O O8 2 0.2548 0.0000 0.2247 1.0
] |
MP-20 | mp-862324 | Sc2GaTc | data_[Sc8Ga4Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ga 1.8100 1.3000 0.7600
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5781]
_cell_length_b [6.5781]
_cell_length_c [6.5781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sc2GaTc]
_chemical_formula_sum '[Sc8 Ga4 Tc4]'
_cell_volume [284.6454]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.2500 0.2500 0.2500 1.0
Ga Ga1 4 0.0000 0.0000 0.0000 1.0
Tc Tc2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1095160 | Eu2InPd2 | data_[Eu8In4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3732]
_cell_length_b [5.9271]
_cell_length_c [8.3683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Eu2InPd2]
_chemical_formula_sum '[Eu8 In4 Pd8]'
_cell_volume [498.2659]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 8 0.1480 0.3579 0.6477 1.0
In In1 4 0.0000 0.1463 0.2500 1.0
Pd Pd2 8 0.1352 0.1370 0.0032 1.0
] |
MP-20 | mp-32616 | Ga2S3 | data_[Ga8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.4700]
_cell_length_b [11.3993]
_cell_length_c [6.4314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ga2S3]
_chemical_formula_sum '[Ga8 S12]'
_cell_volume [450.0172]
_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 4 0.4056 0.2466 0.5024 1.0
Ga Ga1 4 0.4353 0.4164 0.0029 1.0
S S2 4 0.2810 0.4200 0.6200 1.0
S S3 4 0.2892 0.2490 0.1172 1.0
S S4 4 0.2973 0.0849 0.6324 1.0
] |
MP-20 | mp-1227661 | Ca2Zn3Ga | data_[Ca4Zn6Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6396]
_cell_length_b [4.5507]
_cell_length_c [7.3782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.3536]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2Zn3Ga]
_chemical_formula_sum '[Ca4 Zn6 Ga2]'
_cell_volume [259.7560]
_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 0.0443 0.5000 0.7947 1.0
Ca Ca1 2 0.4565 0.0000 0.2051 1.0
Zn Zn2 2 0.1647 0.0000 0.2218 1.0
Zn Zn3 2 0.3345 0.5000 0.7821 1.0
Zn Zn4 2 0.3356 0.5000 0.3874 1.0
Ga Ga5 2 0.1644 0.0000 0.6090 1.0
] |
MP-20 | mp-7709 | ZnF2 | data_[Zn4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.7618]
_cell_length_b [5.7827]
_cell_length_c [5.2487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [ZnF2]
_chemical_formula_sum '[Zn4 F8]'
_cell_volume [144.5293]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.1611 0.2500 1.0
F F1 8 0.2297 0.1137 0.9194 1.0
] |
MP-20 | mp-1178551 | Ba3(ClO)2 | data_[Ba6Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5924]
_cell_length_b [8.1351]
_cell_length_c [7.6263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3(ClO)2]
_chemical_formula_sum '[Ba6 Cl4 O4]'
_cell_volume [423.2735]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3978 0.1120 0.7591 1.0
Ba Ba1 2 0.0000 0.0000 0.0000 1.0
Cl Cl2 4 0.1806 0.6622 0.9256 1.0
O O3 4 0.3390 0.1129 0.0634 1.0
] |
MP-20 | mp-1205361 | Te6RhI3 | data_[Te36Rh6I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Rh 2.2800 1.3500 0.7450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [16.5001]
_cell_length_b [16.5001]
_cell_length_c [10.0477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Te6RhI3]
_chemical_formula_sum '[Te36 Rh6 I18]'
_cell_volume [2369.0240]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 36 0.0691 0.1543 0.0963 1.0
Rh Rh1 6 0.0000 0.0000 0.2500 1.0
I I2 18 0.0000 0.2567 0.7500 1.0
] |
MP-20 | mp-1217980 | TaBe4Mo | data_[Ta2Be8Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Be 1.5700 1.0500 0.5900
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5457]
_cell_length_b [4.5457]
_cell_length_c [7.4011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TaBe4Mo]
_chemical_formula_sum '[Ta2 Be8 Mo2]'
_cell_volume [132.4396]
_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
[
Ta Ta0 2 0.3333 0.6667 0.9287 1.0
Be Be1 6 0.1709 0.3418 0.2532 1.0
Be Be2 1 0.0000 0.0000 0.0000 1.0
Be Be3 1 0.0000 0.0000 0.5000 1.0
Mo Mo4 2 0.3333 0.6667 0.5609 1.0
] |
MP-20 | mp-13682 | PdS2 | data_[Pd4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.5017]
_cell_length_b [5.5939]
_cell_length_c [8.6071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PdS2]
_chemical_formula_sum '[Pd4 S8]'
_cell_volume [264.8926]
_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
[
Pd Pd0 4 0.0000 0.0000 0.0000 1.0
S S1 8 0.1042 0.1103 0.4269 1.0
] |
MP-20 | mp-1207873 | VAg(SO4)2 | data_[V2Ag2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2068]
_cell_length_b [5.2502]
_cell_length_c [7.4379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4578]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VAg(SO4)2]
_chemical_formula_sum '[V2 Ag2 S4 O16]'
_cell_volume [320.3781]
_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
Ag Ag1 2 0.0000 0.0000 0.5000 1.0
S S2 4 0.1377 0.5000 0.7849 1.0
O O3 8 0.0292 0.2681 0.8042 1.0
O O4 4 0.2075 0.5000 0.6078 1.0
O O5 4 0.2424 0.0000 0.0628 1.0
] |
MP-20 | mp-754937 | LiTi3O6 | data_[Li2Ti6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.2427]
_cell_length_b [2.9626]
_cell_length_c [5.0031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiTi3O6]
_chemical_formula_sum '[Li2 Ti6 O12]'
_cell_volume [210.9092]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2138 0.0000 0.0649 1.0
Ti Ti1 2 0.1520 0.5000 0.5303 1.0
Ti Ti2 2 0.3468 0.0000 0.4793 1.0
Ti Ti3 2 0.4964 0.5000 0.0001 1.0
O O4 2 0.0696 0.5000 0.8245 1.0
O O5 2 0.0999 0.0000 0.3041 1.0
O O6 2 0.2286 0.0000 0.6970 1.0
O O7 2 0.2687 0.5000 0.2900 1.0
O O8 2 0.4044 0.5000 0.6863 1.0
O O9 2 0.4321 0.0000 0.1838 1.0
] |
MP-20 | mp-864623 | ZnCuAu2 | data_[Zn4Cu4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2919]
_cell_length_b [6.2919]
_cell_length_c [6.2919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZnCuAu2]
_chemical_formula_sum '[Zn4 Cu4 Au8]'
_cell_volume [249.0785]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1.0
Cu Cu1 4 0.0000 0.0000 0.5000 1.0
Au Au2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1226027 | CoIr | data_[Co3Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.6484]
_cell_length_b [2.6484]
_cell_length_c [12.4943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CoIr]
_chemical_formula_sum '[Co3 Ir3]'
_cell_volume [75.8959]
_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
[
Co Co0 3 0.0000 0.0000 0.0000 1.0
Ir Ir1 3 -0.0000 -0.0000 0.5000 1.0
] |
MP-20 | mp-3469 | ZrNi2Sb | data_[Zr2Ni4Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2352]
_cell_length_b [4.2352]
_cell_length_c [8.3068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ZrNi2Sb]
_chemical_formula_sum '[Zr2 Ni4 Sb2]'
_cell_volume [129.0370]
_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
[
Zr Zr0 2 0.3333 0.6667 0.2500 1.0
Ni Ni1 4 0.3333 0.6667 0.9042 1.0
Sb Sb2 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-16451 | BaPr2CoS5 | data_[Ba4Pr8Co4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.9267]
_cell_length_b [7.9267]
_cell_length_c [13.5291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BaPr2CoS5]
_chemical_formula_sum '[Ba4 Pr8 Co4 S20]'
_cell_volume [850.0713]
_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 0.0000 0.2500 1.0
Pr Pr1 8 0.1632 0.6632 0.5000 1.0
Co Co2 4 0.0000 0.5000 0.2500 1.0
S S3 16 0.1454 0.3546 0.3637 1.0
S S4 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1013525 | VS2 | data_[V2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1803]
_cell_length_b [3.1803]
_cell_length_c [14.4296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [VS2]
_chemical_formula_sum '[V2 S4]'
_cell_volume [126.3893]
_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 0.3333 0.6667 0.2500 1.0
S S1 4 0.3333 0.6667 0.8534 1.0
] |
MP-20 | mp-1077097 | YbZnPb | data_[Yb2Zn2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Zn 1.6500 1.3500 0.8800
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.7557]
_cell_length_b [4.7557]
_cell_length_c [7.5782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [YbZnPb]
_chemical_formula_sum '[Yb2 Zn2 Pb2]'
_cell_volume [148.4333]
_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
[
Yb Yb0 2 0.0000 0.0000 0.2577 1.0
Zn Zn1 2 0.3333 0.6667 0.4415 1.0
Pb Pb2 2 0.3333 0.6667 0.0419 1.0
] |
MP-20 | mp-617291 | Mn5Ge3 | data_[Mn10Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [7.1336]
_cell_length_b [7.1336]
_cell_length_c [4.9826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Mn5Ge3]
_chemical_formula_sum '[Mn10 Ge6]'
_cell_volume [219.5858]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 6 0.0000 0.2424 0.2500 1.0
Mn Mn1 4 0.3333 0.6667 0.0000 1.0
Ge Ge2 6 0.0000 0.3952 0.7500 1.0
] |
MP-20 | mp-861724 | Ac2AgIr | data_[Ac8Ag4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Ag 1.9300 1.6000 1.0867
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6430]
_cell_length_b [7.6430]
_cell_length_c [7.6430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ac2AgIr]
_chemical_formula_sum '[Ac8 Ag4 Ir4]'
_cell_volume [446.4654]
_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
[
Ac Ac0 8 0.2500 0.2500 0.2500 1.0
Ag Ag1 4 0.0000 0.0000 0.5000 1.0
Ir Ir2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1274098 | V3O5 | data_[V12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.1912]
_cell_length_b [5.1782]
_cell_length_c [7.1086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V3O5]
_chemical_formula_sum '[V12 O20]'
_cell_volume [347.9290]
_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 0.0008 0.9998 0.2508 1.0
V V1 4 0.1294 0.4998 0.9725 1.0
V V2 4 0.1304 0.5010 0.4684 1.0
O O3 4 0.0812 0.3456 0.1839 1.0
O O4 4 0.0815 0.6464 0.7039 1.0
O O5 4 0.1848 0.8501 0.4075 1.0
O O6 4 0.1950 0.1593 0.9192 1.0
O O7 2 0.0000 0.1992 0.5000 1.0
O O8 2 0.0000 0.7978 0.0000 1.0
] |
MP-20 | mp-1213998 | Ca4Tl3O9 | data_[Ca8Tl6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2913]
_cell_length_b [3.3940]
_cell_length_c [12.3889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca4Tl3O9]
_chemical_formula_sum '[Ca8 Tl6 O18]'
_cell_volume [464.4398]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0472 0.5000 0.2857 1.0
Ca Ca1 4 0.2380 0.0000 0.8724 1.0
Tl Tl2 4 0.1490 0.0000 0.5632 1.0
Tl Tl3 2 0.0000 0.0000 0.0000 1.0
O O4 4 0.0931 0.0000 0.7154 1.0
O O5 4 0.1241 0.0000 0.1642 1.0
O O6 4 0.1258 0.5000 0.9474 1.0
O O7 4 0.1931 0.0000 0.3986 1.0
O O8 2 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-8932 | Cs2SiP2 | data_[Cs8Si4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.6770]
_cell_length_b [14.3651]
_cell_length_c [6.2311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs2SiP2]
_chemical_formula_sum '[Cs8 Si4 P8]'
_cell_volume [687.1760]
_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 0.1719 0.1463 0.0000 1.0
Si Si1 4 0.0000 0.5000 0.2500 1.0
P P2 8 0.1473 0.5872 0.5000 1.0
] |
MP-20 | mp-1228579 | Ba2Ca3Cu4HgO10 | data_[Ba2Ca3Cu4Hg1O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8977]
_cell_length_b [3.8977]
_cell_length_c [19.4021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba2Ca3Cu4HgO10]
_chemical_formula_sum '[Ba2 Ca3 Cu4 Hg1 O10]'
_cell_volume [294.7593]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.5000 0.5000 0.1506 1.0
Ca Ca1 2 0.5000 0.5000 0.3319 1.0
Ca Ca2 1 0.5000 0.5000 0.5000 1.0
Cu Cu3 2 0.0000 0.0000 0.2523 1.0
Cu Cu4 2 0.0000 0.0000 0.4151 1.0
Hg Hg5 1 0.0000 0.0000 0.0000 1.0
O O6 4 0.0000 0.5000 0.2500 1.0
O O7 4 0.0000 0.5000 0.4159 1.0
O O8 2 0.0000 0.0000 0.1034 1.0
] |
MP-20 | mp-1102807 | PrNiP | data_[Pr4Ni4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.9899]
_cell_length_b [3.9899]
_cell_length_c [16.2274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [PrNiP]
_chemical_formula_sum '[Pr4 Ni4 P4]'
_cell_volume [223.7186]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0000 0.0000 0.0000 1.0
Pr Pr1 2 0.0000 0.0000 0.2500 1.0
Ni Ni2 4 0.3333 0.6667 0.3737 1.0
P P3 4 0.3333 0.6667 0.8750 1.0
] |
MP-20 | mp-30883 | V4Zn5 | data_[V8Zn10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.9120]
_cell_length_b [8.9120]
_cell_length_c [3.1830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [V4Zn5]
_chemical_formula_sum '[V8 Zn10]'
_cell_volume [252.8037]
_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 8 0.0000 0.3444 0.0000 1.0
Zn Zn1 8 0.1703 0.1703 0.5000 1.0
Zn Zn2 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1106170 | Gd3Pt | data_[Gd12Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1802]
_cell_length_b [9.7649]
_cell_length_c [6.5373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Gd3Pt]
_chemical_formula_sum '[Gd12 Pt4]'
_cell_volume [458.3573]
_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 0.1796 0.0601 0.1750 1.0
Gd Gd1 4 0.0301 0.2500 0.6352 1.0
Pt Pt2 4 0.1124 0.7500 0.9451 1.0
] |
MP-20 | mp-946 | PrIr2 | data_[Pr8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7269]
_cell_length_b [7.7269]
_cell_length_c [7.7269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrIr2]
_chemical_formula_sum '[Pr8 Ir16]'
_cell_volume [461.3269]
_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
[
Pr Pr0 8 0.0000 0.0000 0.0000 1.0
Ir Ir1 16 0.1250 0.1250 0.6250 1.0
] |
MP-20 | mp-1221147 | Na5BrCl4 | data_[Na15Br3Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0740]
_cell_length_b [4.0740]
_cell_length_c [49.9126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na5BrCl4]
_chemical_formula_sum '[Na15 Br3 Cl12]'
_cell_volume [717.4258]
_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
[
Na Na0 6 0.0000 0.0000 0.2018 1.0
Na Na1 6 0.0000 0.0000 0.3998 1.0
Na Na2 3 0.0000 0.0000 0.0000 1.0
Br Br3 3 -0.0000 -0.0000 0.5000 1.0
Cl Cl4 6 0.0000 0.0000 0.0993 1.0
Cl Cl5 6 0.0000 0.0000 0.3000 1.0
] |
MP-20 | mp-1112109 | Cs2TlBiCl6 | data_[Cs8Tl4Bi4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5821]
_cell_length_b [11.5821]
_cell_length_c [11.5821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlBiCl6]
_chemical_formula_sum '[Cs8 Tl4 Bi4 Cl24]'
_cell_volume [1553.6708]
_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
Tl Tl1 4 0.0000 0.0000 0.5000 1.0
Bi Bi2 4 0.0000 0.0000 0.0000 1.0
Cl Cl3 24 0.0000 0.0000 0.2351 1.0
] |
MP-20 | mp-1215796 | Zr2Co3Mo | data_[Zr4Co6Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.0550]
_cell_length_b [5.0550]
_cell_length_c [8.0395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zr2Co3Mo]
_chemical_formula_sum '[Zr4 Co6 Mo2]'
_cell_volume [177.9078]
_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
[
Zr Zr0 4 0.3333 0.6667 0.4373 1.0
Co Co1 6 0.1718 0.3436 0.7500 1.0
Mo Mo2 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-11294 | DyCd2 | data_[Dy1Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9787]
_cell_length_b [4.9787]
_cell_length_c [3.4547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [DyCd2]
_chemical_formula_sum '[Dy1 Cd2]'
_cell_volume [74.1626]
_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
[
Dy Dy0 1 0.0000 0.0000 0.0000 1.0
Cd Cd1 2 0.3333 0.6667 0.5000 1.0
] |
MP-20 | mp-1105559 | YGaPd2 | data_[Y4Ga4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4079]
_cell_length_b [7.1846]
_cell_length_c [5.6193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YGaPd2]
_chemical_formula_sum '[Y4 Ga4 Pd8]'
_cell_volume [299.0758]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0319 0.2500 0.6445 1.0
Ga Ga1 4 0.1143 0.7500 0.8563 1.0
Pd Pd2 8 0.1829 0.0513 0.0897 1.0
] |
MP-20 | mp-981539 | Hf2IrPd | data_[Hf8Ir4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ir 2.2000 1.3500 0.7650
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6035]
_cell_length_b [6.6035]
_cell_length_c [6.6035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Hf2IrPd]
_chemical_formula_sum '[Hf8 Ir4 Pd4]'
_cell_volume [287.9471]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 8 0.2500 0.2500 0.2500 1.0
Pd Pd1 4 0.0000 0.0000 0.0000 1.0
Ir Ir2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1184501 | GdBi3 | data_[Gd2Bi6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.8275]
_cell_length_b [6.8275]
_cell_length_c [6.1015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [GdBi3]
_chemical_formula_sum '[Gd2 Bi6]'
_cell_volume [246.3137]
_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
[
Gd Gd0 2 0.3333 0.6667 0.7500 1.0
Bi Bi1 6 0.1716 0.3432 0.2500 1.0
] |
MP-20 | mp-764098 | Li2Ni3TeO8 | data_[Li6Ni9Te3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9081]
_cell_length_b [5.9081]
_cell_length_c [14.8804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Ni3TeO8]
_chemical_formula_sum '[Li6 Ni9 Te3 O24]'
_cell_volume [449.8187]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.1345 1.0
Ni Ni1 9 0.0000 0.5000 0.0000 1.0
Te Te2 3 -0.0000 -0.0000 0.5000 1.0
O O3 18 0.0291 0.5146 0.2470 1.0
O O4 6 0.0000 0.0000 0.2704 1.0
] |
MP-20 | mp-1079840 | Dy2Ni2Sn | data_[Dy4Ni4Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.2838]
_cell_length_b [7.2838]
_cell_length_c [3.7172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Dy2Ni2Sn]
_chemical_formula_sum '[Dy4 Ni4 Sn2]'
_cell_volume [197.2108]
_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 4 0.1758 0.3242 0.5000 1.0
Ni Ni1 4 0.1206 0.6206 0.0000 1.0
Sn Sn2 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1079438 | Ta2N | data_[Ta6N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.3185]
_cell_length_b [5.3185]
_cell_length_c [4.9661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Ta2N]
_chemical_formula_sum '[Ta6 N3]'
_cell_volume [121.6525]
_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
[
Ta Ta0 6 0.0000 0.3333 0.7534 1.0
N N1 2 0.3333 0.6667 0.5000 1.0
N N2 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-22907 | DyBi | data_[Dy4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3308]
_cell_length_b [6.3308]
_cell_length_c [6.3308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [DyBi]
_chemical_formula_sum '[Dy4 Bi4]'
_cell_volume [253.7342]
_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
[
Dy Dy0 4 0.0000 0.0000 0.5000 1.0
Bi Bi1 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1226874 | Ce4ThO10 | data_[Ce8Th2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8854]
_cell_length_b [3.8854]
_cell_length_c [27.4589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ce4ThO10]
_chemical_formula_sum '[Ce8 Th2 O20]'
_cell_volume [414.5368]
_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
[
Ce Ce0 4 0.0000 0.0000 0.2005 1.0
Ce Ce1 4 0.0000 0.0000 0.3985 1.0
Th Th2 2 0.0000 0.0000 0.0000 1.0
O O3 8 0.0000 0.5000 0.0516 1.0
O O4 8 0.0000 0.5000 0.1510 1.0
O O5 4 0.0000 0.5000 0.2500 1.0
] |
MP-20 | mp-861885 | LiDyAu2 | data_[Li4Dy4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8780]
_cell_length_b [6.8780]
_cell_length_c [6.8780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiDyAu2]
_chemical_formula_sum '[Li4 Dy4 Au8]'
_cell_volume [325.3770]
_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
Dy Dy1 4 0.0000 0.0000 0.5000 1.0
Au Au2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1217420 | Th3(OsRu2)2 | data_[Th6Os4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Os 2.2000 1.3000 0.6730
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3525]
_cell_length_b [5.4345]
_cell_length_c [13.3429]
_cell_angle_alpha [89.1050]
_cell_angle_beta [89.2532]
_cell_angle_gamma [61.9785]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Th3(OsRu2)2]
_chemical_formula_sum '[Th6 Os4 Ru8]'
_cell_volume [342.5711]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 2 0.0005 0.9986 0.8743 1.0
Th Th1 2 0.3329 0.3319 0.5412 1.0
Th Th2 2 0.3343 0.3344 0.7909 1.0
Os Os3 2 0.1663 0.1667 0.3337 1.0
Ru Ru4 2 0.1666 0.6667 0.3334 1.0
Ru Ru5 2 0.3318 0.3339 0.1671 1.0
Ru Ru6 2 0.3336 0.8330 0.6666 1.0
Ru Ru7 1 0.0000 0.0000 0.5000 1.0
Os Os8 1 0.0000 0.5000 0.0000 1.0
Ru Ru9 1 0.5000 0.0000 0.0000 1.0
Os Os10 1 0.5000 0.5000 0.0000 1.0
] |
MP-20 | mp-567915 | La3MnBi5 | data_[La6Mn2Bi10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.7797]
_cell_length_b [9.7797]
_cell_length_c [6.5743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [La3MnBi5]
_chemical_formula_sum '[La6 Mn2 Bi10]'
_cell_volume [544.5331]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.0000 0.3795 0.7500 1.0
Mn Mn1 2 0.0000 0.0000 0.0000 1.0
Bi Bi2 6 0.0000 0.2525 0.2500 1.0
Bi Bi3 4 0.3333 0.6667 0.0000 1.0
] |
MP-20 | mp-1174214 | Li4Mn3CoO8 | data_[Li4Mn3Co1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0587]
_cell_length_b [5.0960]
_cell_length_c [6.1445]
_cell_angle_alpha [92.2274]
_cell_angle_beta [93.6459]
_cell_angle_gamma [106.0880]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Mn3CoO8]
_chemical_formula_sum '[Li4 Mn3 Co1 O8]'
_cell_volume [151.6262]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0086 0.5020 0.2486 1.0
Li Li1 1 0.5000 0.5000 0.0000 1.0
Li Li2 1 0.5000 0.5000 0.5000 1.0
Mn Mn3 2 0.4977 0.9920 0.7507 1.0
Mn Mn4 1 0.0000 0.0000 0.5000 1.0
Co Co5 1 0.0000 0.0000 0.0000 1.0
O O6 2 0.2399 0.2182 0.7495 1.0
O O7 2 0.2469 0.7739 0.0146 1.0
O O8 2 0.2483 0.7679 0.5121 1.0
O O9 2 0.2634 0.2426 0.2456 1.0
] |
MP-20 | mp-1105856 | NpPt3 | data_[Np4Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7994]
_cell_length_b [5.7994]
_cell_length_c [9.8418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NpPt3]
_chemical_formula_sum '[Np4 Pt12]'
_cell_volume [286.6586]
_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 2 0.0000 0.0000 0.0000 1.0
Np Np1 2 0.3333 0.6667 0.2500 1.0
Pt Pt2 6 0.0000 0.5000 0.0000 1.0
Pt Pt3 6 0.1697 0.8303 0.7500 1.0
] |
MP-20 | mp-1103842 | P4Os | data_[P12Os3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7537]
_cell_length_b [7.2111]
_cell_length_c [7.6030]
_cell_angle_alpha [111.3300]
_cell_angle_beta [90.3449]
_cell_angle_gamma [100.4336]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P4Os]
_chemical_formula_sum '[P12 Os3]'
_cell_volume [238.0248]
_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
[
P P0 2 0.1780 0.1625 0.7855 1.0
P P1 2 0.2054 0.7040 0.8760 1.0
P P2 2 0.2720 0.4269 0.4514 1.0
P P3 2 0.3408 0.9141 0.5613 1.0
P P4 2 0.3915 0.1691 0.2312 1.0
P P5 2 0.4007 0.6332 0.1003 1.0
Os Os6 2 0.0591 0.6275 0.3280 1.0
Os Os7 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1219193 | SiNi6Ge | data_[Si1Ni6Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5420]
_cell_length_b [3.5420]
_cell_length_c [7.0493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SiNi6Ge]
_chemical_formula_sum '[Si1 Ni6 Ge1]'
_cell_volume [88.4393]
_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
[
Si Si0 1 0.0000 0.0000 0.5000 1.0
Ni Ni1 4 0.0000 0.5000 0.2573 1.0
Ni Ni2 1 0.5000 0.5000 0.0000 1.0
Ni Ni3 1 0.5000 0.5000 0.5000 1.0
Ge Ge4 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1112610 | Cs2TaHgF6 | data_[Cs8Ta4Hg4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.0701]
_cell_length_b [10.0701]
_cell_length_c [10.0701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TaHgF6]
_chemical_formula_sum '[Cs8 Ta4 Hg4 F24]'
_cell_volume [1021.1717]
_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
Ta Ta1 4 0.0000 0.0000 0.0000 1.0
Hg Hg2 4 0.0000 0.0000 0.5000 1.0
F F3 24 0.0000 0.0000 0.1985 1.0
] |
MP-20 | mp-1213875 | Ce3Ni2Ge7 | data_[Ce6Ni4Ge14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.2624]
_cell_length_b [25.2800]
_cell_length_c [4.2828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ce3Ni2Ge7]
_chemical_formula_sum '[Ce6 Ni4 Ge14]'
_cell_volume [461.4901]
_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
[
Ce Ce0 4 0.0000 0.3151 0.5000 1.0
Ce Ce1 2 0.0000 0.0000 0.0000 1.0
Ni Ni2 4 0.0000 0.1287 0.0000 1.0
Ge Ge3 4 0.0000 0.0884 0.5000 1.0
Ge Ge4 4 0.0000 0.2221 0.0000 1.0
Ge Ge5 4 0.0000 0.4118 0.0000 1.0
Ge Ge6 2 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-27829 | Rb2SeCl6 | data_[Rb8Se4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3272]
_cell_length_b [10.3272]
_cell_length_c [10.3272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2SeCl6]
_chemical_formula_sum '[Rb8 Se4 Cl24]'
_cell_volume [1101.4119]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1.0
Se Se1 4 0.0000 0.0000 0.0000 1.0
Cl Cl2 24 0.0000 0.0000 0.2355 1.0
] |
MP-20 | mp-1184313 | ErMg3 | data_[Er2Mg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.6367]
_cell_length_b [6.6367]
_cell_length_c [5.1867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ErMg3]
_chemical_formula_sum '[Er2 Mg6]'
_cell_volume [197.8453]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.3333 0.6667 0.7500 1.0
Mg Mg1 6 0.1638 0.3276 0.2500 1.0
] |
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