Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 763
1.78k
|
|---|---|---|---|
MP-20 | mp-1215565 | Zn2GaCuTe4 | data_[Zn4Ga2Cu2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.1382]
_cell_length_b [6.1382]
_cell_length_c [12.2278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Zn2GaCuTe4]
_chemical_formula_sum '[Zn4 Ga2 Cu2 Te8]'
_cell_volume [460.7120]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.5000 0.2500 1.0
Ga Ga1 2 0.0000 0.0000 0.5000 1.0
Cu Cu2 2 0.0000 0.0000 0.0000 1.0
Te Te3 8 0.2444 0.2444 0.1226 1.0
] |
MP-20 | mp-861969 | LiTmTl2 | data_[Li4Tm4Tl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3037]
_cell_length_b [7.3037]
_cell_length_c [7.3037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiTmTl2]
_chemical_formula_sum '[Li4 Tm4 Tl8]'
_cell_volume [389.6133]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1.0
Tm Tm1 4 0.0000 0.0000 0.0000 1.0
Tl Tl2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-753006 | MnOF | data_[Mn6O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.8125]
_cell_length_b [3.0752]
_cell_length_c [14.2624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn6 O6 F6]'
_cell_volume [210.5735]
_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
[
Mn Mn0 2 0.0930 0.0000 0.1647 1.0
Mn Mn1 2 0.4549 0.5000 0.6666 1.0
Mn Mn2 1 0.0000 0.0000 0.5000 1.0
Mn Mn3 1 0.5000 0.5000 0.0000 1.0
O O4 2 0.2482 0.5000 0.1033 1.0
O O5 2 0.2796 0.0000 0.6006 1.0
O O6 2 0.3632 0.0000 0.2677 1.0
F F7 2 0.1212 0.5000 0.7753 1.0
F F8 2 0.1993 0.5000 0.4360 1.0
F F9 2 0.2581 0.0000 0.9359 1.0
] |
MP-20 | mp-20901 | NiSe2 | data_[Ni4Se8]
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 [Pa-3]
_cell_length_a [5.9359]
_cell_length_b [5.9359]
_cell_length_c [5.9359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [NiSe2]
_chemical_formula_sum '[Ni4 Se8]'
_cell_volume [209.1477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0000 0.0000 1.0
Se Se1 8 0.1231 0.6231 0.8769 1.0
] |
MP-20 | mp-1543286 | MgCoF5 | data_[Mg4Co4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4875]
_cell_length_b [6.1833]
_cell_length_c [7.3703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgCoF5]
_chemical_formula_sum '[Mg4 Co4 F20]'
_cell_volume [347.8761]
_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 0.4707 0.2500 1.0
Co Co1 4 0.0000 0.0000 0.0000 1.0
F F2 8 0.0120 0.3066 0.9511 1.0
F F3 8 0.2404 0.0235 0.6257 1.0
F F4 4 0.0000 0.1294 0.2500 1.0
] |
MP-20 | mp-21412 | Ce3Tl | data_[Ce3Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.8412]
_cell_length_b [4.8412]
_cell_length_c [4.8412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ce3Tl]
_chemical_formula_sum '[Ce3 Tl1]'
_cell_volume [113.4625]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 3 0.0000 0.5000 0.5000 1.0
Tl Tl1 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1094593 | LiMg2 | data_[Li4Mg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.2093]
_cell_length_b [5.5055]
_cell_length_c [5.1146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiMg2]
_chemical_formula_sum '[Li4 Mg8]'
_cell_volume [259.3235]
_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 0.3345 0.2500 1.0
Mg Mg1 8 0.1657 0.1677 0.7500 1.0
] |
MP-20 | mp-753424 | Li3Ti2(NiO4)2 | data_[Li6Ti4Ni4O16]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1988]
_cell_length_b [5.8827]
_cell_length_c [5.9353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0737]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Ti2(NiO4)2]
_chemical_formula_sum '[Li6 Ti4 Ni4 O16]'
_cell_volume [291.4352]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1.0
Li Li1 2 0.0000 0.0000 0.5000 1.0
Ti Ti2 4 0.2500 0.2500 0.5000 1.0
Ni Ni3 2 0.0000 0.5000 0.0000 1.0
Ni Ni4 2 0.0000 0.5000 0.5000 1.0
O O5 8 0.0125 0.2736 0.2820 1.0
O O6 4 0.2441 0.0000 0.2716 1.0
O O7 4 0.2490 0.0000 0.7289 1.0
] |
MP-20 | mp-891 | TaNi3 | data_[Ta2Ni6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.2463]
_cell_length_b [5.1084]
_cell_length_c [4.5425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TaNi3]
_chemical_formula_sum '[Ta2 Ni6]'
_cell_volume [98.5351]
_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 0.6510 1.0
Ni Ni1 4 0.0000 0.2497 0.1588 1.0
Ni Ni2 2 0.0000 0.5000 0.6805 1.0
] |
MP-20 | mp-1178150 | KCu2H2(SO5)2 | data_[K2Cu4H4S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3173]
_cell_length_b [6.3307]
_cell_length_c [8.0305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KCu2H2(SO5)2]
_chemical_formula_sum '[K2 Cu4 H4 S4 O20]'
_cell_volume [411.2734]
_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 0.5000 0.5000 1.0
Cu Cu1 4 0.2500 0.2500 0.0000 1.0
H H2 4 0.1954 0.5000 0.1888 1.0
S S3 4 0.0754 0.0000 0.2826 1.0
O O4 8 0.0324 0.1971 0.7742 1.0
O O5 4 0.1696 0.5000 0.0537 1.0
O O6 4 0.1755 0.0000 0.1866 1.0
O O7 4 0.1792 0.0000 0.4913 1.0
] |
MP-20 | mp-1303453 | KLi2FeO3 | data_[K4Li8Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.8316]
_cell_length_b [6.5546]
_cell_length_c [6.1254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KLi2FeO3]
_chemical_formula_sum '[K4 Li8 Fe4 O12]'
_cell_volume [354.5854]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1751 0.7500 1.0
Li Li1 8 0.2322 0.5000 0.0000 1.0
Fe Fe2 4 0.0000 0.3181 0.2500 1.0
O O3 8 0.1779 0.1618 0.2500 1.0
O O4 4 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-989540 | Sr6Sn2NO | data_[Sr24Sn8N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4360]
_cell_length_b [10.4360]
_cell_length_c [10.4360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr6Sn2NO]
_chemical_formula_sum '[Sr24 Sn8 N4 O4]'
_cell_volume [1136.5727]
_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 24 0.0000 0.0000 0.2480 1.0
Sn Sn1 8 0.2500 0.2500 0.2500 1.0
N N2 4 0.0000 0.0000 0.0000 1.0
O O3 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-571647 | La2PI2 | data_[La2P1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3360]
_cell_length_b [4.3360]
_cell_length_c [11.0604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [La2PI2]
_chemical_formula_sum '[La2 P1 I2]'
_cell_volume [180.0881]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3333 0.6667 0.8539 1.0
P P1 1 0.0000 0.0000 0.0000 1.0
I I2 2 0.3333 0.6667 0.3394 1.0
] |
MP-20 | mp-1102621 | ErCoSi | data_[Er4Co4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8578]
_cell_length_b [4.1733]
_cell_length_c [6.8530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErCoSi]
_chemical_formula_sum '[Er4 Co4 Si4]'
_cell_volume [196.1279]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0196 0.7500 0.6876 1.0
Co Co1 4 0.1441 0.2500 0.9373 1.0
Si Si2 4 0.1949 0.7500 0.1103 1.0
] |
MP-20 | mp-1189848 | Tb5Bi3 | data_[Tb10Bi6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.2504]
_cell_length_b [9.2504]
_cell_length_c [6.3832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Tb5Bi3]
_chemical_formula_sum '[Tb10 Bi6]'
_cell_volume [473.0293]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 6 0.0000 0.2445 0.7500 1.0
Tb Tb1 4 0.3333 0.6667 0.5000 1.0
Bi Bi2 6 0.0000 0.3874 0.2500 1.0
] |
MP-20 | mp-15123 | Th(AlC)4 | data_[Th2Al8C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.2475]
_cell_length_b [8.2475]
_cell_length_c [3.3425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Th(AlC)4]
_chemical_formula_sum '[Th2 Al8 C8]'
_cell_volume [227.3595]
_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 0.0000 0.0000 0.0000 1.0
Al Al1 8 0.1415 0.3210 0.5000 1.0
C C2 8 0.0890 0.7483 0.5000 1.0
] |
MP-20 | mp-1094503 | Mg2Zn | data_[Mg8Zn4]
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 [C2/m]
_cell_length_a [11.4121]
_cell_length_b [3.0940]
_cell_length_c [6.8752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2Zn]
_chemical_formula_sum '[Mg8 Zn4]'
_cell_volume [234.6219]
_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 0.1354 0.0000 0.5372 1.0
Mg Mg1 4 0.1745 0.0000 0.1199 1.0
Zn Zn2 4 0.0257 0.5000 0.7997 1.0
] |
MP-20 | mp-971758 | ZnNi3 | data_[Zn1Ni3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5691]
_cell_length_b [3.5691]
_cell_length_c [3.5691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZnNi3]
_chemical_formula_sum '[Zn1 Ni3]'
_cell_volume [45.4631]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0000 1.0
Ni Ni1 3 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-2510 | ZrHg | data_[Zr1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1689]
_cell_length_b [3.1689]
_cell_length_c [4.3132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrHg]
_chemical_formula_sum '[Zr1 Hg1]'
_cell_volume [43.3113]
_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
[
Zr Zr0 1 0.5000 0.5000 0.5000 1.0
Hg Hg1 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1188750 | Nd2Ir7 | data_[Nd12Ir42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3762]
_cell_length_b [5.3762]
_cell_length_c [39.5586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd2Ir7]
_chemical_formula_sum '[Nd12 Ir42]'
_cell_volume [990.1986]
_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
[
Nd Nd0 6 0.0000 0.0000 0.0506 1.0
Nd Nd1 6 0.0000 0.0000 0.1480 1.0
Ir Ir2 18 0.0016 0.5008 0.1095 1.0
Ir Ir3 9 0.0000 0.5000 0.0000 1.0
Ir Ir4 6 0.0000 0.0000 0.2776 1.0
Ir Ir5 6 0.0000 0.0000 0.3885 1.0
Ir Ir6 3 -0.0000 -0.0000 0.5000 1.0
] |
MP-20 | mp-2052 | ScAs | data_[Sc4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4896]
_cell_length_b [5.4896]
_cell_length_c [5.4896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ScAs]
_chemical_formula_sum '[Sc4 As4]'
_cell_volume [165.4285]
_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
As As1 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-865960 | CoRe3 | data_[Co2Re6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.4237]
_cell_length_b [5.4237]
_cell_length_c [4.3589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CoRe3]
_chemical_formula_sum '[Co2 Re6]'
_cell_volume [111.0472]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.3333 0.6667 0.7500 1.0
Re Re1 6 0.1664 0.3327 0.2500 1.0
] |
MP-20 | mp-20208 | Sm(Sn3Ru2)2 | data_[Sm2Sn12Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sn 1.9600 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.9443]
_cell_length_b [6.9443]
_cell_length_c [9.8868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Sm(Sn3Ru2)2]
_chemical_formula_sum '[Sm2 Sn12 Ru8]'
_cell_volume [476.7720]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.0000 0.0000 1.0
Sn Sn1 8 0.1764 0.1764 0.2943 1.0
Sn Sn2 4 0.0000 0.5000 0.0000 1.0
Ru Ru3 8 0.1727 0.1727 0.5777 1.0
] |
MP-20 | mp-1113281 | Cs2AlInBr6 | data_[Cs8Al4In4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4380]
_cell_length_b [11.4380]
_cell_length_c [11.4380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2AlInBr6]
_chemical_formula_sum '[Cs8 Al4 In4 Br24]'
_cell_volume [1496.3900]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
Al Al1 4 0.0000 0.0000 0.0000 1.0
In In2 4 0.0000 0.0000 0.5000 1.0
Br Br3 24 0.0000 0.0000 0.2224 1.0
] |
MP-20 | mp-1225636 | DyThRe4 | data_[Dy2Th2Re8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Th 1.3000 1.8000 1.0800
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.4224]
_cell_length_b [5.4224]
_cell_length_c [9.1715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [DyThRe4]
_chemical_formula_sum '[Dy2 Th2 Re8]'
_cell_volume [233.5316]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.3333 0.6667 0.4379 1.0
Th Th1 2 0.3333 0.6667 0.0608 1.0
Re Re2 6 0.1701 0.3402 0.7418 1.0
Re Re3 1 0.0000 0.0000 0.0000 1.0
Re Re4 1 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-545369 | CuBiTeO | data_[Cu2Bi2Te2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0611]
_cell_length_b [4.0611]
_cell_length_c [9.6239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [CuBiTeO]
_chemical_formula_sum '[Cu2 Bi2 Te2 O2]'
_cell_volume [158.7233]
_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 0.0000 0.0000 0.5000 1.0
Bi Bi1 2 0.0000 0.5000 0.8727 1.0
Te Te2 2 0.0000 0.5000 0.3196 1.0
O O3 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1094812 | MgCd2 | data_[Mg4Cd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9655]
_cell_length_b [3.1853]
_cell_length_c [7.3035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgCd2]
_chemical_formula_sum '[Mg4 Cd8]'
_cell_volume [266.9748]
_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 0.1385 0.5000 0.5302 1.0
Cd Cd1 4 0.0275 0.0000 0.8012 1.0
Cd Cd2 4 0.1962 0.5000 0.1460 1.0
] |
MP-20 | mp-1186771 | SrYb3 | data_[Sr4Yb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Yb 1.1000 1.7500 1.0840
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7809]
_cell_length_b [8.7809]
_cell_length_c [8.7809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrYb3]
_chemical_formula_sum '[Sr4 Yb12]'
_cell_volume [677.0531]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1.0
Yb Yb1 8 0.2500 0.2500 0.2500 1.0
Yb Yb2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-22587 | Cd(InSe2)2 | data_[Cd8In16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.5765]
_cell_length_b [11.5765]
_cell_length_c [11.5765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Cd(InSe2)2]
_chemical_formula_sum '[Cd8 In16 Se32]'
_cell_volume [1551.4311]
_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
[
Cd Cd0 8 0.0000 0.0000 0.0000 1.0
In In1 16 0.1250 0.1250 0.6250 1.0
Se Se2 32 0.1155 0.1155 0.3845 1.0
] |
MP-20 | mp-1187290 | SrEu3 | data_[Sr2Eu6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Eu 1.2000 1.8500 1.1985
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.0441]
_cell_length_b [8.0441]
_cell_length_c [6.5569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SrEu3]
_chemical_formula_sum '[Sr2 Eu6]'
_cell_volume [367.4382]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.7500 1.0
Eu Eu1 6 0.1645 0.3291 0.2500 1.0
] |
MP-20 | mp-1147551 | KCuTeO6 | data_[K1Cu1Te1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.1078]
_cell_length_b [5.1078]
_cell_length_c [6.1955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [KCuTeO6]
_chemical_formula_sum '[K1 Cu1 Te1 O6]'
_cell_volume [139.9858]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1.0
Cu Cu1 1 0.3333 0.6667 0.5000 1.0
Te Te2 1 0.6667 0.3333 0.5000 1.0
O O3 6 0.0041 0.3797 0.6762 1.0
] |
MP-20 | mp-10302 | Ba2ScIrO6 | data_[Ba8Sc4Ir4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2356]
_cell_length_b [8.2356]
_cell_length_c [8.2356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2ScIrO6]
_chemical_formula_sum '[Ba8 Sc4 Ir4 O24]'
_cell_volume [558.5760]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1.0
Sc Sc1 4 0.0000 0.0000 0.0000 1.0
Ir Ir2 4 0.0000 0.0000 0.5000 1.0
O O3 24 0.0000 0.0000 0.2572 1.0
] |
MP-20 | mp-1219006 | Sn7Pd5 | data_[Sn14Pd10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.2964]
_cell_length_b [4.3838]
_cell_length_c [9.7304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Sn7Pd5]
_chemical_formula_sum '[Sn14 Pd10]'
_cell_volume [527.8236]
_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
[
Sn Sn0 4 0.0074 0.4952 0.8254 1.0
Sn Sn1 4 0.2276 0.9989 0.1167 1.0
Sn Sn2 4 0.2467 0.0063 0.6194 1.0
Sn Sn3 2 0.0000 0.8245 0.5000 1.0
Pd Pd4 4 0.1161 0.0041 0.3198 1.0
Pd Pd5 4 0.1296 0.9978 0.8030 1.0
Pd Pd6 2 0.0000 0.9909 0.0000 1.0
] |
MP-20 | mp-865467 | Pm2SnAu | data_[Pm8Sn4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5773]
_cell_length_b [7.5773]
_cell_length_c [7.5773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pm2SnAu]
_chemical_formula_sum '[Pm8 Sn4 Au4]'
_cell_volume [435.0481]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 8 0.2500 0.2500 0.2500 1.0
Sn Sn1 4 0.0000 0.0000 0.0000 1.0
Au Au2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1188002 | Zr2TcOs | data_[Zr8Tc4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tc 1.9000 1.3500 0.7417
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5826]
_cell_length_b [6.5826]
_cell_length_c [6.5826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Zr2TcOs]
_chemical_formula_sum '[Zr8 Tc4 Os4]'
_cell_volume [285.2240]
_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 8 0.2500 0.2500 0.2500 1.0
Tc Tc1 4 0.0000 0.0000 0.0000 1.0
Os Os2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1029316 | Na2ZrN2 | data_[Na2Zr1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3573]
_cell_length_b [3.3573]
_cell_length_c [8.8855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na2ZrN2]
_chemical_formula_sum '[Na2 Zr1 N2]'
_cell_volume [86.7342]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.7067 1.0
Zr Zr1 1 0.0000 0.0000 0.0000 1.0
N N2 2 0.3333 0.6667 0.1314 1.0
] |
MP-20 | mp-1227328 | Ca(BC3)2 | data_[Ca4B8C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [5.1672]
_cell_length_b [8.9241]
_cell_length_c [9.0484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Ca(BC3)2]
_chemical_formula_sum '[Ca4 B8 C24]'
_cell_volume [417.2458]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0009 1.0
B B1 8 0.0000 0.2431 0.3337 1.0
C C2 8 0.0000 0.2487 0.1627 1.0
C C3 8 0.2500 0.2500 0.0820 1.0
C C4 8 0.2500 0.2500 0.4212 1.0
] |
MP-20 | mp-554960 | KMoPClO5 | data_[K2Mo2P2Cl2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.5538]
_cell_length_b [6.5538]
_cell_length_c [7.4301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KMoPClO5]
_chemical_formula_sum '[K2 Mo2 P2 Cl2 O10]'
_cell_volume [319.1420]
_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 0.5000 1.0
Mo Mo1 2 0.0000 0.5000 0.9047 1.0
P P2 2 0.0000 0.0000 0.0000 1.0
Cl Cl3 2 0.0000 0.5000 0.5550 1.0
O O4 8 0.0000 0.1863 0.8716 1.0
O O5 2 0.0000 0.5000 0.1338 1.0
] |
MP-20 | mvc-10905 | Ca3V2(BiO6)2 | data_[Ca3V2Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4992]
_cell_length_b [7.2538]
_cell_length_c [7.5779]
_cell_angle_alpha [102.7852]
_cell_angle_beta [92.7409]
_cell_angle_gamma [90.0984]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca3V2(BiO6)2]
_chemical_formula_sum '[Ca3 V2 Bi2 O12]'
_cell_volume [294.4248]
_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 0.2610 0.2801 0.0723 1.0
Ca Ca1 1 0.7587 0.7140 0.9131 1.0
Ca Ca2 1 0.7648 0.0785 0.3012 1.0
V V3 1 0.3148 0.8074 0.1940 1.0
V V4 1 0.7920 0.2117 0.8066 1.0
Bi Bi5 1 0.2445 0.3930 0.5755 1.0
Bi Bi6 1 0.7346 0.5897 0.4166 1.0
O O7 1 0.0009 0.6186 0.6517 1.0
O O8 1 0.0123 0.3524 0.3275 1.0
O O9 1 0.4247 0.9680 0.0768 1.0
O O10 1 0.4424 0.5900 0.0978 1.0
O O11 1 0.4685 0.2418 0.7795 1.0
O O12 1 0.4697 0.8782 0.4017 1.0
O O13 1 0.4975 0.3249 0.3616 1.0
O O14 1 0.5128 0.6040 0.6591 1.0
O O15 1 0.8686 0.0556 0.9414 1.0
O O16 1 0.9297 0.4149 0.9244 1.0
O O17 1 0.9554 0.1623 0.6028 1.0
O O18 1 0.9926 0.8056 0.2010 1.0
] |
MP-20 | mp-1211344 | KSc(SO4)2 | data_[K1Sc1S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [5.0412]
_cell_length_b [5.0412]
_cell_length_c [8.6616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [KSc(SO4)2]
_chemical_formula_sum '[K1 Sc1 S2 O8]'
_cell_volume [190.6316]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1.0
Sc Sc1 1 0.0000 0.0000 0.0000 1.0
S S2 2 0.3333 0.6667 0.2129 1.0
O O3 6 0.0986 0.3604 0.1528 1.0
O O4 2 0.3333 0.6667 0.3817 1.0
] |
MP-20 | mp-1105746 | SmGaPd2 | data_[Sm4Ga4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5347]
_cell_length_b [7.1862]
_cell_length_c [5.6901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmGaPd2]
_chemical_formula_sum '[Sm4 Ga4 Pd8]'
_cell_volume [308.0959]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0329 0.2500 0.6495 1.0
Ga Ga1 4 0.1180 0.7500 0.8502 1.0
Pd Pd2 8 0.1787 0.0519 0.0878 1.0
] |
MP-20 | mp-1523079 | KBaGdWO6 | data_[K4Ba4Gd4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.5131]
_cell_length_b [8.5131]
_cell_length_c [8.5131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KBaGdWO6]
_chemical_formula_sum '[K4 Ba4 Gd4 W4 O24]'
_cell_volume [616.9696]
_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 0.2500 0.2500 0.2500 1.0
Ba Ba1 4 0.2500 0.2500 0.7500 1.0
Gd Gd2 4 0.0000 0.0000 0.0000 1.0
W W3 4 0.0000 0.0000 0.5000 1.0
O O4 24 0.0000 0.0000 0.2695 1.0
] |
MP-20 | mp-39033 | Sr(NdSe2)2 | data_[Sr4Nd8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.0728]
_cell_length_b [9.0728]
_cell_length_c [9.0672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sr(NdSe2)2]
_chemical_formula_sum '[Sr4 Nd8 Se16]'
_cell_volume [746.3770]
_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
[
Sr Sr0 4 0.0000 0.0000 0.5000 1.0
Nd Nd1 8 0.1263 0.7500 0.1250 1.0
Se Se2 16 0.0760 0.6730 0.4420 1.0
] |
MP-20 | mp-1078815 | NbSe4 | data_[Nb2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mcc]
_cell_length_a [5.9708]
_cell_length_b [5.9708]
_cell_length_c [6.5262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [124]
_chemical_formula_structural [NbSe4]
_chemical_formula_sum '[Nb2 Se8]'
_cell_volume [232.6641]
_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 0.2500 1.0
Se Se1 8 0.1363 0.3340 0.0000 1.0
] |
MP-20 | mp-1186416 | PaGa3 | data_[Pa2Ga6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.2763]
_cell_length_b [6.2763]
_cell_length_c [4.5577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [PaGa3]
_chemical_formula_sum '[Pa2 Ga6]'
_cell_volume [155.4822]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 2 0.3333 0.6667 0.7500 1.0
Ga Ga1 6 0.1496 0.2993 0.2500 1.0
] |
MP-20 | mp-1188807 | Sr2CaReO6 | data_[Sr4Ca2Re2O12]
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
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8366]
_cell_length_b [5.9005]
_cell_length_c [10.0994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2CaReO6]
_chemical_formula_sum '[Sr4 Ca2 Re2 O12]'
_cell_volume [284.5785]
_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 0.2419 0.0402 0.2496 1.0
Ca Ca1 2 0.5000 0.0000 0.0000 1.0
Re Re2 2 0.0000 0.0000 0.5000 1.0
O O3 4 0.1390 0.2310 0.9549 1.0
O O4 4 0.2259 0.6886 0.9592 1.0
O O5 4 0.3093 0.0227 0.7272 1.0
] |
MP-20 | mp-865845 | Yb2CuIr | data_[Yb8Cu4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Cu 1.9000 1.3500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7599]
_cell_length_b [6.7599]
_cell_length_c [6.7599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Yb2CuIr]
_chemical_formula_sum '[Yb8 Cu4 Ir4]'
_cell_volume [308.9034]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 8 0.2500 0.2500 0.2500 1.0
Cu Cu1 4 0.0000 0.0000 0.5000 1.0
Ir Ir2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1215615 | ZnCd(GaS2)4 | data_[Zn1Cd1Ga4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [5.5105]
_cell_length_b [5.5105]
_cell_length_c [10.4121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [ZnCd(GaS2)4]
_chemical_formula_sum '[Zn1 Cd1 Ga4 S8]'
_cell_volume [316.1706]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.5000 0.5000 0.5000 1.0
Cd Cd1 1 0.0000 0.0000 0.0000 1.0
Ga Ga2 2 0.0000 0.5000 0.2536 1.0
Ga Ga3 1 0.0000 0.0000 0.5000 1.0
Ga Ga4 1 0.5000 0.5000 0.0000 1.0
S S5 4 0.2437 0.7551 0.3725 1.0
S S6 4 0.2671 0.7312 0.8624 1.0
] |
MP-20 | mp-1027473 | 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 [3.2570]
_cell_length_b [3.2570]
_cell_length_c [36.8600]
_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 [338.6371]
_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 0.6576 1.0
Se Se4 1 0.3333 0.6667 0.2358 1.0
Se Se5 1 0.3333 0.6667 0.3278 1.0
Se Se6 1 0.3333 0.6667 0.6112 1.0
Se Se7 1 0.3333 0.6667 0.7039 1.0
S S8 1 0.6667 0.3333 0.0520 1.0
S S9 1 0.6667 0.3333 0.1358 1.0
S S10 1 0.6667 0.3333 0.4278 1.0
S S11 1 0.6667 0.3333 0.5115 1.0
] |
MP-20 | mp-1227625 | Ca3Tl4O9 | data_[Ca6Tl8O18]
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 [Cm]
_cell_length_a [11.2896]
_cell_length_b [3.3924]
_cell_length_c [12.4502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca3Tl4O9]
_chemical_formula_sum '[Ca6 Tl8 O18]'
_cell_volume [465.0374]
_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 0.0484 0.5000 0.2900 1.0
Ca Ca1 2 0.2402 0.0000 0.8715 1.0
Ca Ca2 2 0.4509 0.0000 0.7102 1.0
Tl Tl3 2 0.0013 0.0000 0.9968 1.0
Tl Tl4 2 0.1501 0.0000 0.5642 1.0
Tl Tl5 2 0.2625 0.5000 0.1267 1.0
Tl Tl6 2 0.3490 0.5000 0.4384 1.0
O O7 2 0.0925 0.0000 0.7158 1.0
O O8 2 0.1250 0.0000 0.1612 1.0
O O9 2 0.1346 0.5000 0.9538 1.0
O O10 2 0.1904 0.0000 0.3979 1.0
O O11 2 0.3067 0.5000 0.6033 1.0
O O12 2 0.3721 0.0000 0.0588 1.0
O O13 2 0.3770 0.5000 0.8385 1.0
O O14 2 0.4027 0.5000 0.2798 1.0
O O15 2 0.4968 0.0000 0.4933 1.0
] |
MP-20 | mp-1185880 | MgHg3 | data_[Mg1Hg3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5995]
_cell_length_b [4.5995]
_cell_length_c [4.5995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgHg3]
_chemical_formula_sum '[Mg1 Hg3]'
_cell_volume [97.3034]
_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
Hg Hg1 3 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-764607 | LiV(TeO4)3 | data_[Li1V1Te3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.9252]
_cell_length_b [8.4219]
_cell_length_c [5.2009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [LiV(TeO4)3]
_chemical_formula_sum '[Li1 V1 Te3 O12]'
_cell_volume [215.5109]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.8070 0.5000 1.0
V V1 1 0.0000 0.9027 0.0000 1.0
Te Te2 1 0.0000 0.0817 0.5000 1.0
Te Te3 1 0.5000 0.3975 0.5000 1.0
Te Te4 1 0.5000 0.5874 0.0000 1.0
O O5 2 0.1984 0.0593 0.1906 1.0
O O6 2 0.2124 0.9198 0.6931 1.0
O O7 2 0.2530 0.2446 0.6390 1.0
O O8 2 0.2576 0.7491 0.1189 1.0
O O9 2 0.2867 0.4203 0.1755 1.0
O O10 2 0.2945 0.5739 0.6685 1.0
] |
MP-20 | mp-1216612 | TlIn5S8 | data_[Tl2In10S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [19.3961]
_cell_length_b [3.9089]
_cell_length_c [9.3532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlIn5S8]
_chemical_formula_sum '[Tl2 In10 S16]'
_cell_volume [691.8778]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.4699 0.0000 0.5199 1.0
In In1 2 0.0007 0.0000 0.0006 1.0
In In2 2 0.1452 0.5000 0.9100 1.0
In In3 2 0.2111 0.5000 0.3374 1.0
In In4 2 0.2863 0.0000 0.6637 1.0
In In5 2 0.3543 0.0000 0.0893 1.0
S S6 2 0.0705 0.0000 0.7854 1.0
S S7 2 0.0848 0.5000 0.1256 1.0
S S8 2 0.1673 0.0000 0.4783 1.0
S S9 2 0.2373 0.0000 0.1524 1.0
S S10 2 0.2629 0.5000 0.8477 1.0
S S11 2 0.3351 0.5000 0.5222 1.0
S S12 2 0.4153 0.0000 0.8735 1.0
S S13 2 0.4293 0.5000 0.2141 1.0
] |
MP-20 | mp-1479 | BP | data_[B4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.5468]
_cell_length_b [4.5468]
_cell_length_c [4.5468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BP]
_chemical_formula_sum '[B4 P4]'
_cell_volume [93.9988]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0000 0.0000 0.0000 1.0
P P1 4 0.2500 0.2500 0.7500 1.0
] |
MP-20 | mp-28670 | Ba2Bi2O5 | data_[Ba4Bi4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [7.6021]
_cell_length_b [7.5968]
_cell_length_c [6.2963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2Bi2O5]
_chemical_formula_sum '[Ba4 Bi4 O10]'
_cell_volume [357.6479]
_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 0.1367 0.0729 0.7796 1.0
Bi Bi1 4 0.3680 0.6178 0.7696 1.0
O O2 4 0.1800 0.0882 0.2314 1.0
O O3 4 0.1973 0.7239 0.0392 1.0
O O4 2 0.5000 0.0000 0.0000 1.0
] |
MP-20 | mp-13399 | Lu(NiGe)2 | data_[Lu2Ni4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0212]
_cell_length_b [4.0212]
_cell_length_c [9.7599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Lu(NiGe)2]
_chemical_formula_sum '[Lu2 Ni4 Ge4]'
_cell_volume [157.8153]
_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
[
Lu Lu0 2 0.0000 0.0000 0.0000 1.0
Ni Ni1 4 0.0000 0.5000 0.2500 1.0
Ge Ge2 4 0.0000 0.0000 0.3734 1.0
] |
MP-20 | mp-10877 | Ca(Al2Cu)4 | data_[Ca2Al16Cu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.8630]
_cell_length_b [8.8630]
_cell_length_c [5.1214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca(Al2Cu)4]
_chemical_formula_sum '[Ca2 Al16 Cu8]'
_cell_volume [402.2954]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1.0
Al Al1 8 0.0000 0.2200 0.5000 1.0
Al Al2 8 0.0000 0.3487 0.0000 1.0
Cu Cu3 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1184176 | DyScS3 | data_[Dy4Sc4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0021]
_cell_length_b [9.5594]
_cell_length_c [6.3650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyScS3]
_chemical_formula_sum '[Dy4 Sc4 S12]'
_cell_volume [426.0436]
_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 0.1042 0.2500 0.4581 1.0
Sc Sc1 4 0.0000 0.0000 0.0000 1.0
S S2 8 0.1826 0.5708 0.6734 1.0
S S3 4 0.0465 0.7500 0.1446 1.0
] |
MP-20 | mp-643902 | SnH4(NF)2 | data_[Sn2H8N4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8539]
_cell_length_b [3.3033]
_cell_length_c [5.1004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SnH4(NF)2]
_chemical_formula_sum '[Sn2 H8 N4 F4]'
_cell_volume [175.8952]
_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
[
Sn Sn0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.1092 0.5000 0.4335 1.0
H H2 4 0.2020 0.5000 0.2226 1.0
N N3 4 0.1082 0.5000 0.2321 1.0
F F4 4 0.1203 0.0000 0.7526 1.0
] |
MP-20 | mp-1187901 | Yb2InPb | data_[Yb8In4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7184]
_cell_length_b [7.7184]
_cell_length_c [7.7184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Yb2InPb]
_chemical_formula_sum '[Yb8 In4 Pb4]'
_cell_volume [459.8051]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 8 0.2500 0.2500 0.2500 1.0
In In1 4 0.0000 0.0000 0.5000 1.0
Pb Pb2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1218412 | Sr4TaFeO8 | data_[Sr8Ta2Fe2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.6438]
_cell_length_b [12.7719]
_cell_length_c [5.6411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sr4TaFeO8]
_chemical_formula_sum '[Sr8 Ta2 Fe2 O16]'
_cell_volume [406.6258]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1458 0.5000 1.0
Sr Sr1 4 0.0000 0.3520 0.0000 1.0
Ta Ta2 2 0.0000 0.5000 0.5000 1.0
Fe Fe3 2 0.0000 0.0000 0.0000 1.0
O O4 8 0.2479 0.5000 0.2531 1.0
O O5 4 0.0000 0.1620 0.0000 1.0
O O6 4 0.0000 0.3399 0.5000 1.0
] |
MP-20 | mp-19885 | InGaS3 | data_[In4Ga4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8070]
_cell_length_b [19.8021]
_cell_length_c [6.2334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [InGaS3]
_chemical_formula_sum '[In4 Ga4 S12]'
_cell_volume [469.9150]
_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 0.3325 0.4979 1.0
Ga Ga1 4 0.0000 0.1155 0.4425 1.0
S S2 4 0.0000 0.1048 0.8034 1.0
S S3 4 0.0000 0.2193 0.2584 1.0
S S4 4 0.0000 0.4333 0.7917 1.0
] |
MP-20 | mp-1229008 | AgSbSe2 | data_[Ag1Sb1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0948]
_cell_length_b [4.0948]
_cell_length_c [5.7801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [AgSbSe2]
_chemical_formula_sum '[Ag1 Sb1 Se2]'
_cell_volume [96.9181]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 1 0.0000 0.0000 0.0000 1.0
Sb Sb1 1 0.5000 0.5000 0.5000 1.0
Se Se2 1 0.0000 0.0000 0.5000 1.0
Se Se3 1 0.5000 0.5000 0.0000 1.0
] |
MP-20 | mp-893 | ZrSi | data_[Zr4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0301]
_cell_length_b [3.8033]
_cell_length_c [5.3281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrSi]
_chemical_formula_sum '[Zr4 Si4]'
_cell_volume [142.4631]
_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 0.1756 0.2500 0.1247 1.0
Si Si1 4 0.0433 0.2500 0.6382 1.0
] |
MP-20 | mp-770412 | ScMn2O5 | data_[Sc4Mn8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9913]
_cell_length_b [9.7644]
_cell_length_c [9.8914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ScMn2O5]
_chemical_formula_sum '[Sc4 Mn8 O20]'
_cell_volume [385.4922]
_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 0.2036 0.7500 1.0
Mn Mn1 8 0.0000 0.1383 0.0559 1.0
O O2 8 0.0000 0.0478 0.6151 1.0
O O3 8 0.0000 0.3125 0.5543 1.0
O O4 4 0.0000 0.2194 0.2500 1.0
] |
MP-20 | mp-1222010 | MgTi(BiO3)2 | data_[Mg3Ti3Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.6304]
_cell_length_b [5.6304]
_cell_length_c [14.1467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MgTi(BiO3)2]
_chemical_formula_sum '[Mg3 Ti3 Bi6 O18]'
_cell_volume [388.3855]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 0.0000 0.0000 0.7862 1.0
Ti Ti1 3 0.0000 0.0000 0.2850 1.0
Bi Bi2 3 0.0000 0.0000 0.0105 1.0
Bi Bi3 3 0.0000 0.0000 0.5033 1.0
O O4 9 0.0031 0.5686 0.5559 1.0
O O5 9 0.0288 0.4301 0.0535 1.0
] |
MP-20 | mp-3950 | ErInCu | data_[Er3In3Cu3]
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
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.4021]
_cell_length_b [7.4021]
_cell_length_c [3.9478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [ErInCu]
_chemical_formula_sum '[Er3 In3 Cu3]'
_cell_volume [187.3230]
_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
[
Er Er0 3 0.0000 0.5892 0.5000 1.0
In In1 3 0.0000 0.2548 0.0000 1.0
Cu Cu2 2 0.3333 0.6667 0.0000 1.0
Cu Cu3 1 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-4899 | GaAgTe2 | data_[Ga4Ag4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.4136]
_cell_length_b [6.4136]
_cell_length_c [12.3450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [GaAgTe2]
_chemical_formula_sum '[Ga4 Ag4 Te8]'
_cell_volume [507.7993]
_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 0.5000 1.0
Ag Ag1 4 0.0000 0.0000 0.0000 1.0
Te Te2 8 0.2332 0.7500 0.6250 1.0
] |
MP-20 | mp-1184712 | GeAu3 | data_[Ge2Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7602]
_cell_length_b [5.7602]
_cell_length_c [5.1632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [GeAu3]
_chemical_formula_sum '[Ge2 Au6]'
_cell_volume [148.3630]
_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
[
Ge Ge0 2 0.3333 0.6667 0.7500 1.0
Au Au1 6 0.1663 0.3327 0.2500 1.0
] |
MP-20 | mp-12837 | Er3FeSi3 | data_[Er12Fe4Si12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4076]
_cell_length_b [4.1318]
_cell_length_c [13.3949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er3FeSi3]
_chemical_formula_sum '[Er12 Fe4 Si12]'
_cell_volume [537.2744]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0238 0.5000 0.3795 1.0
Er Er1 4 0.1011 0.5000 0.9192 1.0
Er Er2 4 0.2485 0.5000 0.2299 1.0
Fe Fe3 4 0.2469 0.0000 0.4154 1.0
Si Si4 4 0.0548 0.0000 0.2421 1.0
Si Si5 4 0.1140 0.0000 0.0754 1.0
Si Si6 4 0.1440 0.0000 0.5434 1.0
] |
MP-20 | mp-10287 | RbMnTe2 | data_[Rb2Mn2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.3936]
_cell_length_b [4.3936]
_cell_length_c [14.7691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [RbMnTe2]
_chemical_formula_sum '[Rb2 Mn2 Te4]'
_cell_volume [285.1004]
_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
[
Rb Rb0 2 0.0000 0.0000 0.0000 1.0
Mn Mn1 2 0.0000 0.5000 0.2500 1.0
Te Te2 4 0.0000 0.0000 0.3500 1.0
] |
MP-20 | mp-1068398 | Eu(GeAu)2 | data_[Eu2Ge4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5249]
_cell_length_b [4.5249]
_cell_length_c [10.4955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Eu(GeAu)2]
_chemical_formula_sum '[Eu2 Ge4 Au4]'
_cell_volume [214.8924]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 2 0.0000 0.0000 0.0000 1.0
Ge Ge1 4 0.0000 0.0000 0.3815 1.0
Au Au2 4 0.0000 0.5000 0.2500 1.0
] |
MP-20 | mp-21446 | BaPb3 | data_[Ba9Pb27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4400]
_cell_length_b [7.4400]
_cell_length_c [26.2865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaPb3]
_chemical_formula_sum '[Ba9 Pb27]'
_cell_volume [1260.0994]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2174 1.0
Ba Ba1 3 0.0000 0.0000 0.0000 1.0
Pb Pb2 18 0.0424 0.5212 0.2233 1.0
Pb Pb3 9 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-760432 | Cu2O3 | data_[Cu16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.7278]
_cell_length_b [11.9201]
_cell_length_c [3.6087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Cu2O3]
_chemical_formula_sum '[Cu16 O24]'
_cell_volume [418.4518]
_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
[
Cu Cu0 16 0.1151 0.2029 0.5052 1.0
O O1 16 0.0161 0.3314 0.6286 1.0
O O2 8 0.0000 0.0000 0.5726 1.0
] |
MP-20 | mp-1187798 | Y3Ho | data_[Y6Ho2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.2366]
_cell_length_b [7.2366]
_cell_length_c [5.7555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Y3Ho]
_chemical_formula_sum '[Y6 Ho2]'
_cell_volume [261.0208]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.1674 0.3348 0.2500 1.0
Ho Ho1 2 0.3333 0.6667 0.7500 1.0
] |
MP-20 | mp-1220682 | NaYF4 | data_[Na1Y1F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8410]
_cell_length_b [3.8410]
_cell_length_c [5.5530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaYF4]
_chemical_formula_sum '[Na1 Y1 F4]'
_cell_volume [81.9229]
_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
Y Y1 1 0.5000 0.5000 0.5000 1.0
F F2 4 0.0000 0.5000 0.2697 1.0
] |
MP-20 | mp-1215365 | Zr5AlNi4 | data_[Zr10Al2Ni8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [7.2403]
_cell_length_b [7.2403]
_cell_length_c [6.6126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [Zr5AlNi4]
_chemical_formula_sum '[Zr10 Al2 Ni8]'
_cell_volume [346.6396]
_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 0.1613 0.3387 0.2500 1.0
Zr Zr1 4 0.1796 0.3204 0.7500 1.0
Zr Zr2 2 0.0000 0.0000 0.0000 1.0
Al Al3 2 0.0000 0.0000 0.5000 1.0
Ni Ni4 8 0.1245 0.6248 0.5239 1.0
] |
MP-20 | mp-755013 | Li5TaO5 | data_[Li10Ta2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8777]
_cell_length_b [4.0312]
_cell_length_c [5.8805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5TaO5]
_chemical_formula_sum '[Li10 Ta2 O10]'
_cell_volume [221.6532]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1923 0.5000 0.8589 1.0
Li Li1 4 0.2139 0.5000 0.3446 1.0
Li Li2 2 0.0000 0.0000 0.5000 1.0
Ta Ta3 2 0.0000 0.0000 0.0000 1.0
O O4 4 0.1442 0.0000 0.8259 1.0
O O5 4 0.1569 0.0000 0.3164 1.0
O O6 2 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-1220611 | Nb3V5(B2Ir)4 | data_[Nb3V5B8Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.3184]
_cell_length_b [3.2168]
_cell_length_c [9.3589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nb3V5(B2Ir)4]
_chemical_formula_sum '[Nb3 V5 B8 Ir4]'
_cell_volume [220.3235]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.3219 0.5000 0.8710 1.0
Nb Nb1 1 0.6777 0.5000 0.1296 1.0
Nb Nb2 1 0.8231 0.0000 0.6278 1.0
V V3 1 0.0722 0.5000 0.1392 1.0
V V4 1 0.1852 0.0000 0.3696 1.0
V V5 1 0.4281 0.0000 0.6339 1.0
V V6 1 0.5691 0.0000 0.3651 1.0
V V7 1 0.9310 0.5000 0.8654 1.0
B B8 1 0.1107 0.0000 0.9629 1.0
B B9 1 0.1196 0.0000 0.7659 1.0
B B10 1 0.3725 0.5000 0.2707 1.0
B B11 1 0.3821 0.5000 0.4602 1.0
B B12 1 0.6089 0.5000 0.5365 1.0
B B13 1 0.6178 0.5000 0.7305 1.0
B B14 1 0.8839 0.0000 0.2344 1.0
B B15 1 0.8905 0.0000 0.0398 1.0
Ir Ir16 1 0.1345 0.5000 0.6039 1.0
Ir Ir17 1 0.3642 0.0000 0.1126 1.0
Ir Ir18 1 0.6336 0.0000 0.8904 1.0
Ir Ir19 1 0.8736 0.5000 0.3907 1.0
] |
MP-20 | mp-1518460 | BaNdEuNbO6 | data_[Ba2Nd2Eu2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Eu 1.2000 1.8500 1.1985
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0516]
_cell_length_b [6.1113]
_cell_length_c [8.6009]
_cell_angle_alpha [90.5038]
_cell_angle_beta [90.3726]
_cell_angle_gamma [90.2922]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaNdEuNbO6]
_chemical_formula_sum '[Ba2 Nd2 Eu2 Nb2 O12]'
_cell_volume [318.0684]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0078 0.0316 0.2500 1.0
Nd Nd1 1 0.0000 0.5000 0.5000 1.0
Nd Nd2 1 0.5000 0.0000 0.0000 1.0
Eu Eu3 2 0.4919 0.5396 0.2516 1.0
Nb Nb4 1 0.0000 0.5000 0.0000 1.0
Nb Nb5 1 0.5000 0.0000 0.5000 1.0
O O6 2 0.0910 0.5112 0.7697 1.0
O O7 2 0.1952 0.7667 0.0419 1.0
O O8 2 0.2345 0.8017 0.4607 1.0
O O9 2 0.2725 0.3106 0.0458 1.0
O O10 2 0.3143 0.2764 0.4556 1.0
O O11 2 0.4301 0.0292 0.7311 1.0
] |
MP-20 | mp-1112000 | Cs2ScTlCl6 | data_[Cs8Sc4Tl4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2058]
_cell_length_b [11.2058]
_cell_length_c [11.2058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ScTlCl6]
_chemical_formula_sum '[Cs8 Sc4 Tl4 Cl24]'
_cell_volume [1407.1133]
_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
Sc Sc1 4 0.0000 0.0000 0.0000 1.0
Tl Tl2 4 0.0000 0.0000 0.5000 1.0
Cl Cl3 24 0.0000 0.0000 0.2236 1.0
] |
MP-20 | mp-1205569 | Ba2UInO6 | data_[Ba8U4In4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6688]
_cell_length_b [8.6688]
_cell_length_c [8.6688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2UInO6]
_chemical_formula_sum '[Ba8 U4 In4 O24]'
_cell_volume [651.4537]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1.0
U U1 4 0.0000 0.0000 0.0000 1.0
In In2 4 0.0000 0.0000 0.5000 1.0
O O3 24 0.0000 0.0000 0.2475 1.0
] |
MP-20 | mp-3338 | NaGaO2 | data_[Na4Ga4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.6138]
_cell_length_b [7.2377]
_cell_length_c [5.3896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaGaO2]
_chemical_formula_sum '[Na4 Ga4 O8]'
_cell_volume [218.9841]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0703 0.6226 0.0131 1.0
Ga Ga1 4 0.0630 0.1261 0.9996 1.0
O O2 4 0.0405 0.0888 0.6561 1.0
O O3 4 0.1149 0.6631 0.5806 1.0
] |
MP-20 | mp-22341 | PrFeO3 | data_[Pr4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6972]
_cell_length_b [7.9027]
_cell_length_c [5.5383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrFeO3]
_chemical_formula_sum '[Pr4 Fe4 O12]'
_cell_volume [249.3532]
_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 0.0522 0.2500 0.9871 1.0
Fe Fe1 4 0.0000 0.0000 0.5000 1.0
O O2 8 0.2061 0.5482 0.2063 1.0
O O3 4 0.0259 0.7500 0.5903 1.0
] |
MP-20 | mp-28613 | LiBPt3 | data_[Li3B3Pt9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.3362]
_cell_length_b [9.3362]
_cell_length_c [2.8059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [LiBPt3]
_chemical_formula_sum '[Li3 B3 Pt9]'
_cell_volume [211.8045]
_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 3 0.0000 0.3623 0.0000 1.0
B B1 2 0.3333 0.6667 0.0000 1.0
B B2 1 0.0000 0.0000 0.5000 1.0
Pt Pt3 6 0.1653 0.6817 0.5000 1.0
Pt Pt4 3 0.0000 0.8227 0.0000 1.0
] |
MP-20 | mp-37692 | Li3RuO4 | data_[Li6Ru2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.1821]
_cell_length_b [5.9407]
_cell_length_c [5.1310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3RuO4]
_chemical_formula_sum '[Li6 Ru2 O8]'
_cell_volume [148.3544]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.3787 0.7500 1.0
Li Li1 2 0.5000 0.1324 0.7500 1.0
Li Li2 2 0.5000 0.3910 0.2500 1.0
Ru Ru3 2 0.0000 0.1427 0.2500 1.0
O O4 4 0.2269 0.1132 0.0049 1.0
O O5 4 0.2417 0.3602 0.4823 1.0
] |
MP-20 | mp-1087496 | NpCuPO | data_[Np2Cu2P2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7694]
_cell_length_b [3.7694]
_cell_length_c [8.1903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NpCuPO]
_chemical_formula_sum '[Np2 Cu2 P2 O2]'
_cell_volume [116.3672]
_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
[
Np Np0 2 0.0000 0.5000 0.3402 1.0
Cu Cu1 2 0.0000 0.0000 0.0000 1.0
P P2 2 0.0000 0.5000 0.8237 1.0
O O3 2 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-18014 | Th7Fe3 | data_[Th14Fe6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.6833]
_cell_length_b [9.6833]
_cell_length_c [6.2341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Th7Fe3]
_chemical_formula_sum '[Th14 Fe6]'
_cell_volume [506.2325]
_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 6 0.0843 0.5421 0.5567 1.0
Th Th1 6 0.1249 0.2498 0.2499 1.0
Th Th2 2 0.3333 0.6667 0.0309 1.0
Fe Fe3 6 0.1848 0.3695 0.7931 1.0
] |
MP-20 | mp-1206830 | Cs(CoAs)2 | data_[Cs2Co4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8295]
_cell_length_b [3.8295]
_cell_length_c [15.0190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs(CoAs)2]
_chemical_formula_sum '[Cs2 Co4 As4]'
_cell_volume [220.2483]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.0000 1.0
Co Co1 4 0.0000 0.5000 0.2500 1.0
As As2 4 0.0000 0.0000 0.3362 1.0
] |
MP-20 | mp-1218500 | Sr3LaMn4O12 | data_[Sr3La1Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.4791]
_cell_length_b [5.5151]
_cell_length_c [7.8188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Sr3LaMn4O12]
_chemical_formula_sum '[Sr3 La1 Mn4 O12]'
_cell_volume [236.2538]
_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
[
Sr Sr0 1 0.0000 0.4990 0.0000 1.0
Sr Sr1 1 0.5000 0.0001 0.5000 1.0
Sr Sr2 1 0.5000 0.0030 0.0000 1.0
La La3 1 0.0000 0.4971 0.5000 1.0
Mn Mn4 2 0.0005 0.9997 0.7516 1.0
Mn Mn5 2 0.4999 0.4999 0.2483 1.0
O O6 2 0.2255 0.7254 0.2760 1.0
O O7 2 0.2258 0.2743 0.7625 1.0
O O8 2 0.2648 0.7650 0.7250 1.0
O O9 2 0.2689 0.2310 0.2342 1.0
O O10 1 0.0000 0.0436 0.5000 1.0
O O11 1 0.0000 0.9627 0.0000 1.0
O O12 1 0.5000 0.4649 0.5000 1.0
O O13 1 0.5000 0.5390 0.0000 1.0
] |
MP-20 | mp-1091399 | O2 | data_[O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [4.2625]
_cell_length_b [4.2625]
_cell_length_c [8.9803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [O2]
_chemical_formula_sum '[O8]'
_cell_volume [163.1633]
_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
[
O O0 8 0.0475 0.1365 0.2201 1.0
] |
MP-20 | mp-1076534 | RbTaO3 | data_[Rb1Ta1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0712]
_cell_length_b [4.0712]
_cell_length_c [4.0712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbTaO3]
_chemical_formula_sum '[Rb1 Ta1 O3]'
_cell_volume [67.4798]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5000 1.0
Ta Ta1 1 0.0000 0.0000 0.0000 1.0
O O2 3 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-752971 | Li4VO4F | data_[Li8V2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1334]
_cell_length_b [9.4124]
_cell_length_c [5.5487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li4VO4F]
_chemical_formula_sum '[Li8 V2 O8 F2]'
_cell_volume [239.5277]
_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 0.1922 0.4959 0.3485 1.0
Li Li1 2 0.2589 0.0422 0.5701 1.0
Li Li2 2 0.3988 0.7513 0.5356 1.0
Li Li3 2 0.4298 0.0225 0.1175 1.0
V V4 2 0.1243 0.7180 0.8850 1.0
O O5 2 0.1513 0.6129 0.6361 1.0
O O6 2 0.1859 0.8950 0.8184 1.0
O O7 2 0.2259 0.2007 0.1531 1.0
O O8 2 0.3662 0.6458 0.1977 1.0
F F9 2 0.4375 0.9275 0.4182 1.0
] |
MP-20 | mp-1209923 | Nd(Ga2Fe)4 | data_[Nd2Ga16Fe8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.7848]
_cell_length_b [8.7848]
_cell_length_c [5.0843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nd(Ga2Fe)4]
_chemical_formula_sum '[Nd2 Ga16 Fe8]'
_cell_volume [392.3664]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.0000 1.0
Ga Ga1 8 0.0000 0.2238 0.5000 1.0
Ga Ga2 8 0.0000 0.3406 0.0000 1.0
Fe Fe3 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1206401 | LaRh3C | data_[La1Rh3C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2669]
_cell_length_b [4.2669]
_cell_length_c [4.2669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LaRh3C]
_chemical_formula_sum '[La1 Rh3 C1]'
_cell_volume [77.6875]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.5000 0.5000 0.5000 1.0
Rh Rh1 3 0.0000 0.0000 0.5000 1.0
C C2 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-21232 | TmInRh | data_[Tm3In3Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.4921]
_cell_length_b [7.4921]
_cell_length_c [3.8910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [TmInRh]
_chemical_formula_sum '[Tm3 In3 Rh3]'
_cell_volume [189.1460]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 3 0.0000 0.4045 0.5000 1.0
In In1 3 0.0000 0.7403 0.0000 1.0
Rh Rh2 2 0.3333 0.6667 0.0000 1.0
Rh Rh3 1 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1226466 | CeYRh4 | data_[Ce4Y4Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.5930]
_cell_length_b [7.5930]
_cell_length_c [7.5930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CeYRh4]
_chemical_formula_sum '[Ce4 Y4 Rh16]'
_cell_volume [437.7707]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.2500 0.2500 0.7500 1.0
Y Y1 4 0.0000 0.0000 0.0000 1.0
Rh Rh2 16 0.1252 0.1252 0.3748 1.0
] |
MP-20 | mp-1217257 | TePtSe | data_[Te1Pt1Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.9585]
_cell_length_b [3.9585]
_cell_length_c [5.2954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TePtSe]
_chemical_formula_sum '[Te1 Pt1 Se1]'
_cell_volume [71.8610]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.0000 0.0000 0.2544 1.0
Pt Pt1 1 0.3333 0.6667 0.9923 1.0
Se Se2 1 0.6667 0.3333 0.7532 1.0
] |
MP-20 | mp-28253 | LiBiO2 | data_[Li8Bi8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.3498]
_cell_length_b [18.6313]
_cell_length_c [4.7615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [LiBiO2]
_chemical_formula_sum '[Li8 Bi8 O16]'
_cell_volume [474.5925]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.2497 0.2500 1.0
Bi Bi1 8 0.2395 0.0903 0.5000 1.0
O O2 8 0.1621 0.0813 0.0000 1.0
O O3 8 0.2493 0.2982 0.0000 1.0
] |
MP-20 | mp-1102542 | Hf4NiP | data_[Hf8Ni2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/mcc]
_cell_length_a [6.4255]
_cell_length_b [6.4255]
_cell_length_c [5.2404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [124]
_chemical_formula_structural [Hf4NiP]
_chemical_formula_sum '[Hf8 Ni2 P2]'
_cell_volume [216.3620]
_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
[
Hf Hf0 8 0.1576 0.3379 0.0000 1.0
Ni Ni1 2 0.0000 0.0000 0.2500 1.0
P P2 2 0.5000 0.5000 0.2500 1.0
] |
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