Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 763
1.78k
|
|---|---|---|---|
MP-20 | mp-867201 | CaInHg2 | data_[Ca4In4Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4237]
_cell_length_b [7.4237]
_cell_length_c [7.4237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaInHg2]
_chemical_formula_sum '[Ca4 In4 Hg8]'
_cell_volume [409.1342]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1.0
In In1 4 0.0000 0.0000 0.5000 1.0
Hg Hg2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-7035 | CaMgAsO4F | data_[Ca4Mg4As4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.8070]
_cell_length_b [9.0580]
_cell_length_c [7.2061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaMgAsO4F]
_chemical_formula_sum '[Ca4 Mg4 As4 O16 F4]'
_cell_volume [407.2779]
_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 0.3317 0.7500 1.0
Mg Mg1 4 0.0000 0.0000 0.0000 1.0
As As2 4 0.0000 0.3218 0.2500 1.0
O O3 8 0.1130 0.2151 0.1197 1.0
O O4 8 0.1793 0.4402 0.4217 1.0
F F5 4 0.0000 0.0817 0.7500 1.0
] |
MP-20 | mp-1104447 | KGdGeS4 | data_[K2Gd2Ge2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.5712]
_cell_length_b [6.7353]
_cell_length_c [8.7194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KGdGeS4]
_chemical_formula_sum '[K2 Gd2 Ge2 S8]'
_cell_volume [369.0792]
_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 0.2683 0.9904 0.0664 1.0
Gd Gd1 2 0.2290 0.0067 0.5509 1.0
Ge Ge2 2 0.2247 0.4740 0.3219 1.0
S S3 2 0.0171 0.7427 0.2950 1.0
S S4 2 0.0216 0.7345 0.7202 1.0
S S5 2 0.4282 0.4130 0.5710 1.0
S S6 2 0.4322 0.4718 0.1638 1.0
] |
MP-20 | mp-562182 | ZnSiO3 | data_[Zn8Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0269]
_cell_length_b [9.4430]
_cell_length_c [5.3729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnSiO3]
_chemical_formula_sum '[Zn8 Si8 O24]'
_cell_volume [469.5226]
_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
[
Zn Zn0 4 0.0000 0.1160 0.7500 1.0
Zn Zn1 4 0.0000 0.2315 0.2500 1.0
Si Si2 8 0.1988 0.4163 0.7326 1.0
O O3 8 0.1198 0.2644 0.6257 1.0
O O4 8 0.1229 0.0886 0.1411 1.0
O O5 8 0.1481 0.4763 0.9702 1.0
] |
MP-20 | mp-1227008 | Cd2GaCuTe4 | data_[Cd4Ga2Cu2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [6.3389]
_cell_length_b [6.3389]
_cell_length_c [12.7126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Cd2GaCuTe4]
_chemical_formula_sum '[Cd4 Ga2 Cu2 Te8]'
_cell_volume [510.8079]
_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
[
Cd Cd0 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 0.2466 0.7534 0.1117 1.0
] |
MP-20 | mp-1095380 | LiEuBi | data_[Li4Eu4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Eu 1.2000 1.8500 1.1985
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0739]
_cell_length_b [4.9251]
_cell_length_c [8.6204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiEuBi]
_chemical_formula_sum '[Li4 Eu4 Bi4]'
_cell_volume [342.7851]
_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 0.1682 0.2500 0.0727 1.0
Eu Eu1 4 0.0037 0.2500 0.7101 1.0
Bi Bi2 4 0.2261 0.7500 0.9060 1.0
] |
MP-20 | mp-8406 | Li3NdAs2 | data_[Li3Nd1As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3128]
_cell_length_b [4.3128]
_cell_length_c [6.9530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li3NdAs2]
_chemical_formula_sum '[Li3 Nd1 As2]'
_cell_volume [112.0009]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.6445 1.0
Li Li1 1 0.0000 0.0000 0.5000 1.0
Nd Nd2 1 0.0000 0.0000 0.0000 1.0
As As3 2 0.3333 0.6667 0.2576 1.0
] |
MP-20 | mp-1221389 | Mn5Ni8Sn3 | data_[Mn15Ni24Sn9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2211]
_cell_length_b [4.2211]
_cell_length_c [41.3682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn5Ni8Sn3]
_chemical_formula_sum '[Mn15 Ni24 Sn9]'
_cell_volume [638.3370]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 6 0.0000 0.0000 0.1245 1.0
Mn Mn1 6 0.0000 0.0000 0.3735 1.0
Mn Mn2 3 0.0000 0.0000 0.0000 1.0
Ni Ni3 6 0.0000 0.0000 0.0600 1.0
Ni Ni4 6 0.0000 0.0000 0.1873 1.0
Ni Ni5 6 0.0000 0.0000 0.3145 1.0
Ni Ni6 6 0.0000 0.0000 0.4373 1.0
Sn Sn7 6 0.0000 0.0000 0.2508 1.0
Sn Sn8 3 -0.0000 -0.0000 0.5000 1.0
] |
MP-20 | mp-765618 | Mn6O7F5 | data_[Mn6O7F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5359]
_cell_length_b [5.5806]
_cell_length_c [7.3626]
_cell_angle_alpha [73.4885]
_cell_angle_beta [72.0613]
_cell_angle_gamma [71.6000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn6O7F5]
_chemical_formula_sum '[Mn6 O7 F5]'
_cell_volume [200.8847]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.3292 0.3331 0.1644 1.0
Mn Mn1 1 0.3386 0.3376 0.6741 1.0
Mn Mn2 1 0.6794 0.6108 0.3117 1.0
Mn Mn3 1 0.6861 0.6935 0.8379 1.0
Mn Mn4 1 0.9760 0.0447 0.9990 1.0
Mn Mn5 1 0.9907 0.9832 0.5027 1.0
O O6 1 0.0252 0.6437 0.6722 1.0
O O7 1 0.2261 0.2501 0.9584 1.0
O O8 1 0.4304 0.4130 0.3812 1.0
O O9 1 0.6451 0.0305 0.6732 1.0
O O10 1 0.6831 0.3447 0.0030 1.0
O O11 1 0.7712 0.7970 0.0259 1.0
O O12 1 0.9733 0.3216 0.3284 1.0
F F13 1 0.1127 0.1056 0.6907 1.0
F F14 1 0.3016 0.7409 0.9903 1.0
F F15 1 0.3657 0.9227 0.3390 1.0
F F16 1 0.5733 0.5773 0.6421 1.0
F F17 1 0.8924 0.8500 0.3058 1.0
] |
MP-20 | mp-20790 | InPS4 | data_[In2P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.7721]
_cell_length_b [5.7721]
_cell_length_c [9.2682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [InPS4]
_chemical_formula_sum '[In2 P2 S8]'
_cell_volume [308.7937]
_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
[
In In0 2 0.0000 0.0000 0.0000 1.0
P P1 2 0.0000 0.5000 0.2500 1.0
S S2 8 0.1947 0.7314 0.3682 1.0
] |
MP-20 | mp-1205315 | LiBiO2 | data_[Li2Bi2O4]
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 [P4/nmm]
_cell_length_a [3.4924]
_cell_length_b [3.4924]
_cell_length_c [9.5146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LiBiO2]
_chemical_formula_sum '[Li2 Bi2 O4]'
_cell_volume [116.0490]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1.0
Bi Bi1 2 0.0000 0.5000 0.1854 1.0
O O2 2 0.0000 0.5000 0.4031 1.0
O O3 2 0.0000 0.5000 0.8283 1.0
] |
MP-20 | mp-1222555 | LuFe2Co2B | data_[Lu4Fe8Co8B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [4.9990]
_cell_length_b [8.6946]
_cell_length_c [6.8428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [LuFe2Co2B]
_chemical_formula_sum '[Lu4 Fe8 Co8 B4]'
_cell_volume [297.4175]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.0000 0.0000 0.0028 1.0
Lu Lu1 2 0.0000 0.0000 0.4941 1.0
Fe Fe2 4 0.0000 0.3323 0.0031 1.0
Fe Fe3 4 0.2500 0.2500 0.7139 1.0
Co Co4 4 0.2500 0.2500 0.2877 1.0
Co Co5 2 0.0000 0.5000 0.2864 1.0
Co Co6 2 0.0000 0.5000 0.7126 1.0
B B7 4 0.0000 0.3347 0.4972 1.0
] |
MP-20 | mp-30147 | ZrTiAs | data_[Zr4Ti4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7904]
_cell_length_b [3.7904]
_cell_length_c [14.9517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [ZrTiAs]
_chemical_formula_sum '[Zr4 Ti4 As4]'
_cell_volume [214.8118]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.3204 1.0
Ti Ti1 4 0.0000 0.5000 0.0000 1.0
As As2 4 0.0000 0.0000 0.1288 1.0
] |
MP-20 | mp-2462 | PrCu5 | data_[Pr1Cu5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.1351]
_cell_length_b [5.1351]
_cell_length_c [4.1026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [PrCu5]
_chemical_formula_sum '[Pr1 Cu5]'
_cell_volume [93.6902]
_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
[
Pr Pr0 1 0.0000 0.0000 0.0000 1.0
Cu Cu1 3 0.0000 0.5000 0.5000 1.0
Cu Cu2 2 0.3333 0.6667 0.0000 1.0
] |
MP-20 | mp-1102578 | Nd3(AgSn)4 | data_[Nd6Ag8Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.7040]
_cell_length_b [7.4117]
_cell_length_c [15.6377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Nd3(AgSn)4]
_chemical_formula_sum '[Nd6 Ag8 Sn8]'
_cell_volume [545.2047]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.1296 1.0
Nd Nd1 2 0.0000 0.5000 0.0000 1.0
Ag Ag2 8 0.0000 0.1954 0.3300 1.0
Sn Sn3 4 0.0000 0.3058 0.5000 1.0
Sn Sn4 4 0.0000 0.5000 0.2150 1.0
] |
MP-20 | mp-1215230 | ZrTiMn4 | data_[Zr2Ti2Mn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.8423]
_cell_length_b [4.8423]
_cell_length_c [8.0427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ZrTiMn4]
_chemical_formula_sum '[Zr2 Ti2 Mn8]'
_cell_volume [163.3182]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.3333 0.6667 0.4308 1.0
Ti Ti1 2 0.3333 0.6667 0.0589 1.0
Mn Mn2 6 0.1712 0.3425 0.7593 1.0
Mn Mn3 1 0.0000 0.0000 0.0000 1.0
Mn Mn4 1 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1519250 | SrCaNbFeO6 | data_[Sr4Ca4Nb4Fe4O24]
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
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.0044]
_cell_length_b [8.0044]
_cell_length_c [8.0044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrCaNbFeO6]
_chemical_formula_sum '[Sr4 Ca4 Nb4 Fe4 O24]'
_cell_volume [512.8514]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2500 0.2500 0.2500 1.0
Ca Ca1 4 0.2500 0.2500 0.7500 1.0
Nb Nb2 4 0.0000 0.0000 0.5000 1.0
Fe Fe3 4 0.0000 0.0000 0.0000 1.0
O O4 24 0.0000 0.0000 0.2503 1.0
] |
MP-20 | mp-1222697 | LaSmS2 | data_[La3Sm3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0630]
_cell_length_b [4.0630]
_cell_length_c [20.1955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaSmS2]
_chemical_formula_sum '[La3 Sm3 S6]'
_cell_volume [288.7268]
_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
[
La La0 3 0.0000 0.0000 0.0000 1.0
Sm Sm1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2464 1.0
] |
MP-20 | mp-558830 | ZnTeMoO6 | data_[Zn2Te2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [5.1014]
_cell_length_b [5.3524]
_cell_length_c [9.2058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [ZnTeMoO6]
_chemical_formula_sum '[Zn2 Te2 Mo2 O12]'
_cell_volume [251.3631]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.4751 1.0
Te Te1 2 0.0000 0.5000 0.2600 1.0
Mo Mo2 2 0.0000 0.5000 0.8070 1.0
O O3 4 0.1569 0.7124 0.9202 1.0
O O4 4 0.2206 0.3260 0.3969 1.0
O O5 4 0.2372 0.8206 0.2941 1.0
] |
MP-20 | mp-1206423 | NdIn | data_[Nd1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8820]
_cell_length_b [3.8820]
_cell_length_c [3.8820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NdIn]
_chemical_formula_sum '[Nd1 In1]'
_cell_volume [58.5036]
_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
[
Nd Nd0 1 0.0000 0.0000 0.0000 1.0
In In1 1 0.5000 0.5000 0.5000 1.0
] |
MP-20 | mp-1188529 | Mn7BiO12 | data_[Mn14Bi2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7434]
_cell_length_b [7.5224]
_cell_length_c [7.6252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn7BiO12]
_chemical_formula_sum '[Mn14 Bi2 O24]'
_cell_volume [438.4213]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2438 0.2420 0.9991 1.0
Mn Mn1 4 0.2510 0.2488 0.4971 1.0
Mn Mn2 2 0.0034 0.5000 0.5020 1.0
Mn Mn3 2 0.4945 0.5000 0.4897 1.0
Mn Mn4 2 0.4997 0.0000 0.0026 1.0
Bi Bi5 2 0.4674 0.5000 0.9877 1.0
O O6 4 0.0086 0.3088 0.8371 1.0
O O7 4 0.1971 0.3272 0.6874 1.0
O O8 4 0.3201 0.1802 0.3283 1.0
O O9 4 0.4851 0.1918 0.1620 1.0
O O10 2 0.1650 0.0000 0.8503 1.0
O O11 2 0.1737 0.0000 0.4810 1.0
O O12 2 0.3106 0.5000 0.4876 1.0
O O13 2 0.3258 0.5000 0.1222 1.0
] |
MP-20 | mp-903 | ZrCr2 | data_[Zr8Cr16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1452]
_cell_length_b [7.1452]
_cell_length_c [7.1452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZrCr2]
_chemical_formula_sum '[Zr8 Cr16]'
_cell_volume [364.7874]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.0000 0.0000 0.5000 1.0
Cr Cr1 16 0.1250 0.1250 0.1250 1.0
] |
MP-20 | mp-1112480 | K2AgAsCl6 | data_[K8Ag4As4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3982]
_cell_length_b [10.3982]
_cell_length_c [10.3982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2AgAsCl6]
_chemical_formula_sum '[K8 Ag4 As4 Cl24]'
_cell_volume [1124.2664]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1.0
Ag Ag1 4 0.0000 0.0000 0.5000 1.0
As As2 4 0.0000 0.0000 0.0000 1.0
Cl Cl3 24 0.0000 0.0000 0.2415 1.0
] |
MP-20 | mp-1101915 | Li2Cu2TeO6 | data_[Li4Cu4Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8036]
_cell_length_b [8.6756]
_cell_length_c [5.4552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Cu2TeO6]
_chemical_formula_sum '[Li4 Cu4 Te2 O12]'
_cell_volume [246.0960]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1907 0.5000 1.0
Cu Cu1 4 0.0000 0.3361 0.0000 1.0
Te Te2 2 0.0000 0.0000 0.0000 1.0
O O3 8 0.1894 0.1662 0.2464 1.0
O O4 4 0.2371 0.0000 0.8231 1.0
] |
MP-20 | mp-1223506 | KBa2Bi2O7 | data_[K2Ba4Bi4O14]
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
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.3719]
_cell_length_b [4.3719]
_cell_length_c [22.3171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [KBa2Bi2O7]
_chemical_formula_sum '[K2 Ba4 Bi4 O14]'
_cell_volume [426.5563]
_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 0.6861 1.0
Ba Ba1 2 0.0000 0.0000 0.3111 1.0
Ba Ba2 2 0.0000 0.0000 0.5050 1.0
Bi Bi3 2 0.0000 0.0000 0.1033 1.0
Bi Bi4 2 0.0000 0.0000 0.9028 1.0
O O5 4 0.0000 0.5000 0.0898 1.0
O O6 4 0.0000 0.5000 0.4035 1.0
O O7 2 0.0000 0.0000 0.1971 1.0
O O8 2 0.0000 0.0000 0.8079 1.0
O O9 2 0.0000 0.0000 0.9999 1.0
] |
MP-20 | mp-675458 | La2Te4Pb | data_[La8Te16Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.7485]
_cell_length_b [9.7485]
_cell_length_c [9.7772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [La2Te4Pb]
_chemical_formula_sum '[La8 Te16 Pb4]'
_cell_volume [929.1555]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1288 0.7500 0.1250 1.0
Te Te1 16 0.0760 0.6720 0.4460 1.0
Pb Pb2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1212891 | Eu3Sn5 | data_[Eu12Sn20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.3396]
_cell_length_b [8.5197]
_cell_length_c [10.7074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Eu3Sn5]
_chemical_formula_sum '[Eu12 Sn20]'
_cell_volume [943.2144]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 8 0.2026 0.0000 0.0000 1.0
Eu Eu1 4 0.0000 0.3722 0.7500 1.0
Sn Sn2 8 0.0000 0.3088 0.0503 1.0
Sn Sn3 8 0.2108 0.2854 0.2500 1.0
Sn Sn4 4 0.0000 0.0275 0.2500 1.0
] |
MP-20 | mp-27478 | Na3PaF8 | data_[Na6Pa2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pa 1.5000 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.5277]
_cell_length_b [5.5277]
_cell_length_c [11.0212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na3PaF8]
_chemical_formula_sum '[Na6 Pa2 F16]'
_cell_volume [336.7618]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.5000 0.2500 1.0
Na Na1 2 0.0000 0.0000 0.5000 1.0
Pa Pa2 2 0.0000 0.0000 0.0000 1.0
F F3 16 0.2324 0.2324 0.1165 1.0
] |
MP-20 | mp-9210 | La(PdO2)2 | data_[La4Pd8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.9984]
_cell_length_b [5.9984]
_cell_length_c [10.3931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [La(PdO2)2]
_chemical_formula_sum '[La4 Pd8 O16]'
_cell_volume [373.9477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.0000 1.0
Pd Pd1 8 0.0000 0.2500 0.6250 1.0
O O2 16 0.1524 0.2956 0.4513 1.0
] |
MP-20 | mp-1217801 | SrTiNb2Bi2PbO12 | data_[Sr2Ti2Nb4Bi4Pb2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.9493]
_cell_length_b [3.9493]
_cell_length_c [33.0322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SrTiNb2Bi2PbO12]
_chemical_formula_sum '[Sr2 Ti2 Nb4 Bi4 Pb2 O24]'
_cell_volume [515.2035]
_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 0.0000 0.0000 0.0597 1.0
Ti Ti1 2 0.0000 0.0000 0.5009 1.0
Nb Nb2 2 0.0000 0.0000 0.3714 1.0
Nb Nb3 2 0.0000 0.0000 0.6273 1.0
Bi Bi4 2 0.0000 0.0000 0.2133 1.0
Bi Bi5 2 0.0000 0.0000 0.7876 1.0
Pb Pb6 2 0.0000 0.0000 0.9424 1.0
O O7 4 0.0000 0.5000 0.0015 1.0
O O8 4 0.0000 0.5000 0.1193 1.0
O O9 4 0.0000 0.5000 0.2501 1.0
O O10 4 0.0000 0.5000 0.3782 1.0
O O11 2 0.0000 0.0000 0.3137 1.0
O O12 2 0.0000 0.0000 0.4401 1.0
O O13 2 0.0000 0.0000 0.5604 1.0
O O14 2 0.0000 0.0000 0.6848 1.0
] |
MP-20 | mp-18966 | FeAgO2 | data_[Fe2Ag2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.0826]
_cell_length_b [3.0826]
_cell_length_c [12.5907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [FeAgO2]
_chemical_formula_sum '[Fe2 Ag2 O4]'
_cell_volume [103.6158]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1.0
Ag Ag1 2 0.3333 0.6667 0.2500 1.0
O O2 4 0.3333 0.6667 0.4181 1.0
] |
MP-20 | mp-15323 | Nd(BOs)4 | data_[Nd2B8Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [7.6282]
_cell_length_b [7.6282]
_cell_length_c [4.0077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Nd(BOs)4]
_chemical_formula_sum '[Nd2 B8 Os8]'
_cell_volume [233.2080]
_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 0.5000 1.0
B B1 8 0.1643 0.2806 0.8890 1.0
Os Os2 8 0.1066 0.6461 0.8877 1.0
] |
MP-20 | mp-5575 | GdTaO4 | data_[Gd4Ta4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1063]
_cell_length_b [11.2087]
_cell_length_c [5.1291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.3497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [GdTaO4]
_chemical_formula_sum '[Gd4 Ta4 O16]'
_cell_volume [311.3542]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.3682 0.2500 1.0
Ta Ta1 4 0.0000 0.1003 0.7500 1.0
O O2 8 0.1545 0.2078 0.6596 1.0
O O3 8 0.2407 0.0317 0.2081 1.0
] |
MP-20 | mp-981312 | ZrCu2Hg | data_[Zr4Cu8Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4115]
_cell_length_b [6.4115]
_cell_length_c [6.4115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrCu2Hg]
_chemical_formula_sum '[Zr4 Cu8 Hg4]'
_cell_volume [263.5639]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1.0
Cu Cu1 8 0.2500 0.2500 0.2500 1.0
Hg Hg2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-982380 | Li2Mg | data_[Li8Mg4]
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 [Cm]
_cell_length_a [11.3417]
_cell_length_b [3.1002]
_cell_length_c [7.2903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2Mg]
_chemical_formula_sum '[Li8 Mg4]'
_cell_volume [246.1939]
_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 2 0.0011 0.0000 0.0015 1.0
Li Li1 2 0.1667 0.5000 0.3344 1.0
Li Li2 2 0.2221 0.5000 0.9439 1.0
Li Li3 2 0.3343 0.0000 0.6683 1.0
Mg Mg4 2 0.0575 0.0000 0.6146 1.0
Mg Mg5 2 0.3850 0.0000 0.2707 1.0
] |
MP-20 | mp-20066 | CO2 | data_[C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.8027]
_cell_length_b [5.8027]
_cell_length_c [5.8027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CO2]
_chemical_formula_sum '[C4 O8]'
_cell_volume [195.3845]
_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
[
C C0 4 0.0000 0.0000 0.0000 1.0
O O1 8 0.1169 0.1169 0.1169 1.0
] |
MP-20 | mp-1225340 | Eu2CuTe4 | data_[Eu2Cu1Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.4701]
_cell_length_b [4.4701]
_cell_length_c [10.1024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Eu2CuTe4]
_chemical_formula_sum '[Eu2 Cu1 Te4]'
_cell_volume [201.8676]
_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
[
Eu Eu0 2 0.0000 0.5000 0.2594 1.0
Cu Cu1 1 0.5000 0.5000 0.5000 1.0
Te Te2 2 0.0000 0.5000 0.6414 1.0
Te Te3 1 0.0000 0.0000 0.0000 1.0
Te Te4 1 0.5000 0.5000 0.0000 1.0
] |
MP-20 | mp-1103936 | Er(MnSn)6 | data_[Er1Mn6Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4539]
_cell_length_b [5.4539]
_cell_length_c [9.0028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Er(MnSn)6]
_chemical_formula_sum '[Er1 Mn6 Sn6]'
_cell_volume [231.9108]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.0000 0.0000 0.0000 1.0
Mn Mn1 6 0.0000 0.5000 0.2486 1.0
Sn Sn2 2 0.0000 0.0000 0.3333 1.0
Sn Sn3 2 0.3333 0.6667 0.0000 1.0
Sn Sn4 2 0.3333 0.6667 0.5000 1.0
] |
MP-20 | mp-1523171 | NaEuZrSbO6 | data_[Na4Eu4Zr4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Eu 1.2000 1.8500 1.1985
Zr 1.3300 1.5500 0.8600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.1559]
_cell_length_b [8.1559]
_cell_length_c [8.1559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NaEuZrSbO6]
_chemical_formula_sum '[Na4 Eu4 Zr4 Sb4 O24]'
_cell_volume [542.5254]
_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 0.2500 0.2500 0.7500 1.0
Eu Eu1 4 0.2500 0.2500 0.2500 1.0
Zr Zr2 4 0.0000 0.0000 0.5000 1.0
Sb Sb3 4 0.0000 0.0000 0.0000 1.0
O O4 24 0.0000 0.0000 0.2438 1.0
] |
MP-20 | mp-1220689 | Nb(ZnGa)3 | data_[Nb3Zn9Ga9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4789]
_cell_length_b [5.4789]
_cell_length_c [14.0201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nb(ZnGa)3]
_chemical_formula_sum '[Nb3 Zn9 Ga9]'
_cell_volume [364.4823]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 3 0.0000 0.0000 0.0000 1.0
Zn Zn1 9 0.0000 0.5000 0.5000 1.0
Ga Ga2 9 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-1114295 | Cs2TlCuBr6 | data_[Cs8Tl4Cu4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0750]
_cell_length_b [11.0750]
_cell_length_c [11.0750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlCuBr6]
_chemical_formula_sum '[Cs8 Tl4 Cu4 Br24]'
_cell_volume [1358.4236]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
Tl Tl1 4 0.0000 0.0000 0.0000 1.0
Cu Cu2 4 0.0000 0.0000 0.5000 1.0
Br Br3 24 0.0000 0.0000 0.2631 1.0
] |
MP-20 | mp-1217593 | TbAl7Fe5 | data_[Tb2Al14Fe10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.0179]
_cell_length_b [8.6818]
_cell_length_c [8.6376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [TbAl7Fe5]
_chemical_formula_sum '[Tb2 Al14 Fe10]'
_cell_volume [376.2899]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.0000 0.0049 1.0
Al Al1 4 0.0000 0.2887 0.5043 1.0
Al Al2 4 0.0000 0.3427 0.9915 1.0
Al Al3 2 0.0000 0.0000 0.3398 1.0
Al Al4 2 0.0000 0.0000 0.6595 1.0
Al Al5 2 0.0000 0.5000 0.2736 1.0
Fe Fe6 8 0.2479 0.2503 0.2487 1.0
Fe Fe7 2 0.0000 0.5000 0.7357 1.0
] |
MP-20 | mp-4002 | Li2ZrF6 | data_[Li2Zr1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.0698]
_cell_length_b [5.0698]
_cell_length_c [4.7246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Li2ZrF6]
_chemical_formula_sum '[Li2 Zr1 F6]'
_cell_volume [105.1679]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.5000 1.0
Zr Zr1 1 0.0000 0.0000 0.0000 1.0
F F2 6 0.0000 0.3274 0.2557 1.0
] |
MP-20 | mp-1219212 | Sm2Al4Fe13 | data_[Sm6Al12Fe39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.5500]
_cell_length_b [8.5500]
_cell_length_c [12.6769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sm2Al4Fe13]
_chemical_formula_sum '[Sm6 Al12 Fe39]'
_cell_volume [802.5600]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 3 0.0000 0.0000 0.3446 1.0
Sm Sm1 3 0.0000 0.0000 0.6538 1.0
Al Al2 9 0.0106 0.5053 0.5011 1.0
Al Al3 3 0.0000 0.0000 0.0906 1.0
Fe Fe4 18 0.0002 0.2903 0.0017 1.0
Fe Fe5 9 0.0015 0.5008 0.8387 1.0
Fe Fe6 9 0.0057 0.5028 0.1600 1.0
Fe Fe7 3 0.0000 0.0000 0.9012 1.0
] |
MP-20 | mp-1018764 | Li3HoSb2 | data_[Li3Ho1Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5426]
_cell_length_b [4.5426]
_cell_length_c [7.1497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li3HoSb2]
_chemical_formula_sum '[Li3 Ho1 Sb2]'
_cell_volume [127.7721]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.6489 1.0
Li Li1 1 0.0000 0.0000 0.5000 1.0
Ho Ho2 1 0.0000 0.0000 0.0000 1.0
Sb Sb3 2 0.3333 0.6667 0.2462 1.0
] |
MP-20 | mp-25279 | V2O5 | data_[V4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.6187]
_cell_length_b [11.5515]
_cell_length_c [4.7973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [V2O5]
_chemical_formula_sum '[V4 O10]'
_cell_volume [200.5314]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.3505 0.3883 1.0
O O1 4 0.0000 0.1818 0.5117 1.0
O O2 4 0.0000 0.3550 0.0529 1.0
O O3 2 0.0000 0.5000 0.4987 1.0
] |
MP-20 | mp-1216123 | Y2Al3Fe | data_[Y6Al9Fe3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4973]
_cell_length_b [5.4973]
_cell_length_c [13.1610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Y2Al3Fe]
_chemical_formula_sum '[Y6 Al9 Fe3]'
_cell_volume [344.4405]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.0000 0.0000 0.3742 1.0
Al Al1 9 0.0000 0.5000 0.5000 1.0
Fe Fe2 3 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-29644 | GeBi4Te7 | data_[Ge1Bi4Te7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4127]
_cell_length_b [4.4127]
_cell_length_c [24.6714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [GeBi4Te7]
_chemical_formula_sum '[Ge1 Bi4 Te7]'
_cell_volume [416.0371]
_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
[
Ge Ge0 1 0.0000 0.0000 0.0000 1.0
Bi Bi1 2 0.3333 0.6667 0.8472 1.0
Bi Bi2 2 0.3333 0.6667 0.5834 1.0
Te Te3 2 0.0000 0.0000 0.2233 1.0
Te Te4 2 0.3333 0.6667 0.3462 1.0
Te Te5 2 0.3333 0.6667 0.0676 1.0
Te Te6 1 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-971739 | ZnCuPt2 | data_[Zn4Cu4Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0954]
_cell_length_b [6.0954]
_cell_length_c [6.0954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZnCuPt2]
_chemical_formula_sum '[Zn4 Cu4 Pt8]'
_cell_volume [226.4674]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1.0
Cu Cu1 4 0.0000 0.0000 0.5000 1.0
Pt Pt2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1216573 | TmAlNi4 | data_[Tm2Al2Ni8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.9711]
_cell_length_b [8.3483]
_cell_length_c [4.0199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [TmAlNi4]
_chemical_formula_sum '[Tm2 Al2 Ni8]'
_cell_volume [166.8278]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.0000 0.5000 0.0000 1.0
Al Al1 2 0.0000 0.0000 0.5000 1.0
Ni Ni2 4 0.0000 0.1665 0.0000 1.0
Ni Ni3 4 0.2500 0.2500 0.5000 1.0
] |
MP-20 | mp-1218520 | SrAl2O4 | data_[Sr4Al8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.0349]
_cell_length_b [5.1933]
_cell_length_c [8.6705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [SrAl2O4]
_chemical_formula_sum '[Sr4 Al8 O16]'
_cell_volume [405.8945]
_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 0.0016 0.9898 0.2486 1.0
Al Al1 4 0.1672 0.5084 0.5546 1.0
Al Al2 4 0.1690 0.5173 0.9455 1.0
O O3 4 0.1744 0.6071 0.7497 1.0
O O4 4 0.1774 0.8012 0.4540 1.0
O O5 4 0.1775 0.1769 0.9582 1.0
O O6 2 0.0000 0.3388 0.5000 1.0
O O7 2 0.0000 0.6482 0.0000 1.0
] |
MP-20 | mp-10246 | Na2PtS2 | data_[Na8Pt4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.5934]
_cell_length_b [10.5050]
_cell_length_c [10.9606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2PtS2]
_chemical_formula_sum '[Na8 Pt4 S8]'
_cell_volume [413.7395]
_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 0.0000 0.1717 0.9059 1.0
Na Na1 4 0.0000 0.4309 0.1226 1.0
Pt Pt2 4 0.0000 0.1346 0.2460 1.0
S S3 4 0.0000 0.2829 0.6282 1.0
S S4 4 0.0000 0.4482 0.8633 1.0
] |
MP-20 | mp-1227786 | Ca2TiSi2SnO10 | data_[Ca2Ti1Si2Sn1O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5641]
_cell_length_b [5.5700]
_cell_length_c [7.2228]
_cell_angle_alpha [104.0840]
_cell_angle_beta [104.2301]
_cell_angle_gamma [105.6634]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2TiSi2SnO10]
_chemical_formula_sum '[Ca2 Ti1 Si2 Sn1 O10]'
_cell_volume [197.0842]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1728 0.8380 0.7553 1.0
Ti Ti1 1 0.5000 0.5000 0.0000 1.0
Si Si2 2 0.1761 0.8145 0.2465 1.0
Sn Sn3 1 0.5000 0.5000 0.5000 1.0
O O4 2 0.1214 0.2514 0.9128 1.0
O O5 2 0.1735 0.6072 0.3767 1.0
O O6 2 0.2378 0.1092 0.4066 1.0
O O7 2 0.3896 0.8106 0.1217 1.0
O O8 2 0.4227 0.5783 0.7591 1.0
] |
MP-20 | mp-1251059 | MgSi2SnO6 | data_[Mg4Si8Sn4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8047]
_cell_length_b [9.8244]
_cell_length_c [5.5121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgSi2SnO6]
_chemical_formula_sum '[Mg4 Si8 Sn4 O24]'
_cell_volume [550.7086]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2762 0.7500 1.0
Si Si1 8 0.2209 0.4062 0.2200 1.0
Sn Sn2 4 0.0000 0.1383 0.2500 1.0
O O3 8 0.0940 0.3045 0.1191 1.0
O O4 8 0.1402 0.1743 0.6734 1.0
O O5 8 0.2064 0.4964 0.9553 1.0
] |
MP-20 | mp-569818 | Er3Si3Ni | data_[Er12Si12Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2679]
_cell_length_b [4.1647]
_cell_length_c [13.4429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er3Si3Ni]
_chemical_formula_sum '[Er12 Si12 Ni4]'
_cell_volume [538.3171]
_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 0.0303 0.5000 0.3803 1.0
Er Er1 4 0.1021 0.5000 0.9214 1.0
Er Er2 4 0.2470 0.5000 0.2276 1.0
Si Si3 4 0.0456 0.0000 0.2360 1.0
Si Si4 4 0.1140 0.0000 0.0761 1.0
Si Si5 4 0.1362 0.0000 0.5433 1.0
Ni Ni6 4 0.2475 0.0000 0.4025 1.0
] |
MP-20 | mp-1206599 | Sm(AlGe)2 | data_[Sm1Al2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3196]
_cell_length_b [4.3196]
_cell_length_c [6.7417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sm(AlGe)2]
_chemical_formula_sum '[Sm1 Al2 Ge2]'
_cell_volume [108.9409]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 1 0.0000 0.0000 0.0000 1.0
Al Al1 2 0.3333 0.6667 0.6431 1.0
Ge Ge2 2 0.3333 0.6667 0.2622 1.0
] |
MP-20 | mp-19035 | BaFeO3 | data_[Ba1Fe1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0330]
_cell_length_b [4.0330]
_cell_length_c [4.0330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaFeO3]
_chemical_formula_sum '[Ba1 Fe1 O3]'
_cell_volume [65.5993]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1.0
Fe Fe1 1 0.0000 0.0000 0.0000 1.0
O O2 3 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-865927 | AcTiO3 | data_[Ac1Ti1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0148]
_cell_length_b [4.0148]
_cell_length_c [4.0148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AcTiO3]
_chemical_formula_sum '[Ac1 Ti1 O3]'
_cell_volume [64.7137]
_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
[
Ac Ac0 1 0.0000 0.0000 0.0000 1.0
Ti Ti1 1 0.5000 0.5000 0.5000 1.0
O O2 3 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-1783 | MnS | data_[Mn4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.5329]
_cell_length_b [5.5329]
_cell_length_c [5.5329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MnS]
_chemical_formula_sum '[Mn4 S4]'
_cell_volume [169.3795]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2500 0.2500 0.7500 1.0
S S1 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1190287 | LiCO2 | data_[Li4C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.5719]
_cell_length_b [5.1999]
_cell_length_c [9.5332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCO2]
_chemical_formula_sum '[Li4 C4 O8]'
_cell_volume [169.0637]
_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 0.3387 0.5130 0.7910 1.0
C C1 4 0.0998 0.6315 0.4929 1.0
O O2 4 0.0067 0.7338 0.3664 1.0
O O3 4 0.3395 0.7190 0.6087 1.0
] |
MP-20 | mp-1224152 | Ho(VFe5)2 | data_[Ho2V4Fe20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6930]
_cell_length_b [8.4427]
_cell_length_c [8.5001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ho(VFe5)2]
_chemical_formula_sum '[Ho2 V4 Fe20]'
_cell_volume [336.7849]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.0000 0.0000 1.0
V V1 4 0.0000 0.0000 0.3586 1.0
Fe Fe2 8 0.2500 0.2500 0.2500 1.0
Fe Fe3 4 0.0000 0.2746 0.5000 1.0
Fe Fe4 4 0.0000 0.3594 0.0000 1.0
Fe Fe5 4 0.0000 0.5000 0.2731 1.0
] |
MP-20 | mp-1184636 | HfThTc2 | data_[Hf4Th4Tc8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Th 1.3000 1.8000 1.0800
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8138]
_cell_length_b [6.8138]
_cell_length_c [6.8138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HfThTc2]
_chemical_formula_sum '[Hf4 Th4 Tc8]'
_cell_volume [316.3460]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.0000 0.0000 0.0000 1.0
Hf Hf1 4 0.0000 0.0000 0.5000 1.0
Tc Tc2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1219936 | Pd7O8 | data_[Pd7O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [5.7561]
_cell_length_b [5.7561]
_cell_length_c [5.7561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [Pd7O8]
_chemical_formula_sum '[Pd7 O8]'
_cell_volume [190.7153]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 6 0.0000 0.5000 0.2442 1.0
Pd Pd1 1 0.5000 0.5000 0.5000 1.0
O O2 8 0.2647 0.2647 0.2647 1.0
] |
MP-20 | mp-569548 | CsAuBr3 | data_[Cs4Au4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.9285]
_cell_length_b [7.9285]
_cell_length_c [11.7304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CsAuBr3]
_chemical_formula_sum '[Cs4 Au4 Br12]'
_cell_volume [737.3827]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.5000 0.2500 1.0
Au Au1 2 0.0000 0.0000 0.0000 1.0
Au Au2 2 0.0000 0.0000 0.5000 1.0
Br Br3 8 0.2246 0.2246 0.0000 1.0
Br Br4 4 0.0000 0.0000 0.2899 1.0
] |
MP-20 | mp-1079656 | TmAgS2 | data_[Tm4Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [5.3808]
_cell_length_b [5.3808]
_cell_length_c [11.9846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [TmAgS2]
_chemical_formula_sum '[Tm4 Ag4 S8]'
_cell_volume [346.9949]
_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
[
Tm Tm0 4 0.0000 0.0000 0.7538 1.0
Ag Ag1 4 0.0000 0.0000 0.2189 1.0
S S2 4 0.0000 0.0000 0.5292 1.0
S S3 4 0.0000 0.0000 0.9826 1.0
] |
MP-20 | mp-567597 | Bi | data_[Bi1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.2779]
_cell_length_b [3.2779]
_cell_length_c [3.2779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Bi]
_chemical_formula_sum '[Bi1]'
_cell_volume [35.2197]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 1 0.5000 0.5000 0.5000 1.0
] |
MP-20 | mp-1209398 | Rb3LuV2O8 | data_[Rb3Lu1V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Lu 1.2700 1.7500 1.0010
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0234]
_cell_length_b [6.0234]
_cell_length_c [7.9387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb3LuV2O8]
_chemical_formula_sum '[Rb3 Lu1 V2 O8]'
_cell_volume [249.4346]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.7039 1.0
Rb Rb1 1 0.0000 0.0000 0.0000 1.0
Lu Lu2 1 0.0000 0.0000 0.5000 1.0
V V3 2 0.3333 0.6667 0.2612 1.0
O O4 6 0.1730 0.3461 0.3355 1.0
O O5 2 0.3333 0.6667 0.0486 1.0
] |
MP-20 | mp-1227045 | CaH2Pd | data_[Ca1H2Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7287]
_cell_length_b [3.7287]
_cell_length_c [3.5527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaH2Pd]
_chemical_formula_sum '[Ca1 H2 Pd1]'
_cell_volume [49.3949]
_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 0.5000 0.5000 0.5000 1.0
H H1 2 0.0000 0.5000 0.0000 1.0
Pd Pd2 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-865560 | Y2AlZn | data_[Y8Al4Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2039]
_cell_length_b [7.2039]
_cell_length_c [7.2039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Y2AlZn]
_chemical_formula_sum '[Y8 Al4 Zn4]'
_cell_volume [373.8549]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.2500 0.2500 0.2500 1.0
Al Al1 4 0.0000 0.0000 0.5000 1.0
Zn Zn2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1219830 | Pr3MgAl2 | data_[Pr3Mg1Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7412]
_cell_length_b [3.7412]
_cell_length_c [11.8466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr3MgAl2]
_chemical_formula_sum '[Pr3 Mg1 Al2]'
_cell_volume [165.8140]
_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
[
Pr Pr0 2 0.5000 0.5000 0.1787 1.0
Pr Pr1 1 0.5000 0.5000 0.5000 1.0
Mg Mg2 1 0.0000 0.0000 0.0000 1.0
Al Al3 2 0.0000 0.0000 0.3334 1.0
] |
MP-20 | mp-977568 | ZrSnPd2 | data_[Zr4Sn4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6490]
_cell_length_b [6.6490]
_cell_length_c [6.6490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrSnPd2]
_chemical_formula_sum '[Zr4 Sn4 Pd8]'
_cell_volume [293.9478]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1.0
Sn Sn1 4 0.0000 0.0000 0.5000 1.0
Pd Pd2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-505531 | FeS | data_[Fe2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.5956]
_cell_length_b [3.5956]
_cell_length_c [5.4544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [FeS]
_chemical_formula_sum '[Fe2 S2]'
_cell_volume [70.5150]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1.0
S S1 2 0.0000 0.5000 0.7779 1.0
] |
MP-20 | mp-1111651 | K2NaAsCl6 | data_[K8Na4As4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4808]
_cell_length_b [10.4808]
_cell_length_c [10.4808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaAsCl6]
_chemical_formula_sum '[K8 Na4 As4 Cl24]'
_cell_volume [1151.2836]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1.0
Na Na1 4 0.0000 0.0000 0.5000 1.0
As As2 4 0.0000 0.0000 0.0000 1.0
Cl Cl3 24 0.0000 0.0000 0.2389 1.0
] |
MP-20 | mp-752413 | Ca2HfO4 | data_[Ca4Hf2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.7489]
_cell_length_b [9.9252]
_cell_length_c [3.2794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca2HfO4]
_chemical_formula_sum '[Ca4 Hf2 O8]'
_cell_volume [187.1162]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0664 0.3189 0.5000 1.0
Hf Hf1 2 0.0000 0.0000 0.0000 1.0
O O2 4 0.1388 0.8077 0.0000 1.0
O O3 4 0.2257 0.0454 0.5000 1.0
] |
MP-20 | mp-1101405 | Rb2O | data_[Rb4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.4332]
_cell_length_b [6.6317]
_cell_length_c [4.3820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Rb2O]
_chemical_formula_sum '[Rb4 O2]'
_cell_volume [186.9490]
_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 4 0.1471 0.7761 0.5000 1.0
O O1 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-10183 | MgSbPd | data_[Mg4Sb4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3533]
_cell_length_b [6.3533]
_cell_length_c [6.3533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgSbPd]
_chemical_formula_sum '[Mg4 Sb4 Pd4]'
_cell_volume [256.4463]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.5000 1.0
Sb Sb1 4 0.0000 0.0000 0.0000 1.0
Pd Pd2 4 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1223111 | La4Bi2Pb | data_[La16Bi8Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.8875]
_cell_length_b [9.8875]
_cell_length_c [9.9200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [La4Bi2Pb]
_chemical_formula_sum '[La16 Bi8 Pb4]'
_cell_volume [969.7946]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 16 0.0714 0.1779 0.3020 1.0
Bi Bi1 8 0.1245 0.2500 0.6250 1.0
Pb Pb2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1228810 | AsIrSe | data_[As4Ir4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.0204]
_cell_length_b [6.0204]
_cell_length_c [6.0204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [AsIrSe]
_chemical_formula_sum '[As4 Ir4 Se4]'
_cell_volume [218.2060]
_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
[
As As0 4 0.1203 0.8797 0.3797 1.0
Ir Ir1 4 0.0044 0.0044 0.0044 1.0
Se Se2 4 0.1175 0.6175 0.8825 1.0
] |
MP-20 | mp-1205409 | Eu3(AlP2)2 | data_[Eu12Al8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9976]
_cell_length_b [10.1075]
_cell_length_c [6.5779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Eu3(AlP2)2]
_chemical_formula_sum '[Eu12 Al8 P16]'
_cell_volume [864.1443]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 8 0.1210 0.1294 0.0394 1.0
Eu Eu1 4 0.0000 0.4013 0.7500 1.0
Al Al2 8 0.2045 0.3762 0.4185 1.0
P P3 8 0.1150 0.1750 0.5255 1.0
P P4 8 0.1585 0.4172 0.0724 1.0
] |
MP-20 | mp-1208480 | Tb3Co2Si3 | data_[Tb12Co8Si12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1067]
_cell_length_b [10.5227]
_cell_length_c [13.6941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tb3Co2Si3]
_chemical_formula_sum '[Tb12 Co8 Si12]'
_cell_volume [591.7728]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.0000 0.0806 0.6116 1.0
Tb Tb1 4 0.0000 0.3627 0.7500 1.0
Co Co2 8 0.0000 0.2144 0.0800 1.0
Si Si3 8 0.0000 0.3773 0.5403 1.0
Si Si4 4 0.0000 0.3298 0.2500 1.0
] |
MP-20 | mp-1039463 | MgCd | data_[Mg6Cd6]
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 [Cm]
_cell_length_a [11.7592]
_cell_length_b [3.2072]
_cell_length_c [7.3274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgCd]
_chemical_formula_sum '[Mg6 Cd6]'
_cell_volume [266.0357]
_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
[
Mg Mg0 2 0.0556 0.0000 0.6156 1.0
Mg Mg1 2 0.1666 0.5000 0.3349 1.0
Mg Mg2 2 0.3892 0.0000 0.2732 1.0
Cd Cd3 2 0.0000 0.0000 0.0030 1.0
Cd Cd4 2 0.2237 0.5000 0.9498 1.0
Cd Cd5 2 0.3315 0.0000 0.6568 1.0
] |
MP-20 | mp-1226064 | CoNiS4 | data_[Co2Ni2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5854]
_cell_length_b [5.5669]
_cell_length_c [5.5592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoNiS4]
_chemical_formula_sum '[Co2 Ni2 S8]'
_cell_volume [172.8491]
_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 0.5000 0.0000 0.5000 1.0
Ni Ni1 2 0.0000 0.0000 0.0000 1.0
S S2 4 0.1139 0.1063 0.3938 1.0
S S3 4 0.3944 0.6146 0.3853 1.0
] |
MP-20 | mp-19905 | Co2Si | data_[Co8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.8852]
_cell_length_b [3.7122]
_cell_length_c [7.0459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Co2Si]
_chemical_formula_sum '[Co8 Si4]'
_cell_volume [127.7764]
_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
[
Co Co0 4 0.0371 0.2500 0.7823 1.0
Co Co1 4 0.1736 0.2500 0.4357 1.0
Si Si2 4 0.2029 0.2500 0.1064 1.0
] |
MP-20 | mp-756506 | V2NiO6 | data_[V8Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0715]
_cell_length_b [9.0798]
_cell_length_c [5.8565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V2NiO6]
_chemical_formula_sum '[V8 Ni4 O24]'
_cell_volume [500.0221]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.2038 0.4084 0.7441 1.0
Ni Ni1 4 0.0000 0.0842 0.7500 1.0
O O2 8 0.1136 0.0790 0.1368 1.0
O O3 8 0.1387 0.4903 0.4454 1.0
O O4 8 0.1464 0.2340 0.7255 1.0
] |
MP-20 | mp-1216876 | TiGaNi6 | data_[Ti1Ga1Ni6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5883]
_cell_length_b [3.5883]
_cell_length_c [7.1284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TiGaNi6]
_chemical_formula_sum '[Ti1 Ga1 Ni6]'
_cell_volume [91.7834]
_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
[
Ti Ti0 1 0.0000 0.0000 0.5000 1.0
Ga Ga1 1 0.0000 0.0000 0.0000 1.0
Ni Ni2 4 0.0000 0.5000 0.2493 1.0
Ni Ni3 1 0.5000 0.5000 0.0000 1.0
Ni Ni4 1 0.5000 0.5000 0.5000 1.0
] |
MP-20 | mp-755976 | Li2MnV4FeO12 | data_[Li4Mn2V8Fe2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.4606]
_cell_length_b [9.2832]
_cell_length_c [5.8280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2MnV4FeO12]
_chemical_formula_sum '[Li4 Mn2 V8 Fe2 O24]'
_cell_volume [528.7300]
_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 0.2454 0.5000 1.0
Li Li1 2 0.0000 0.7566 0.0000 1.0
Mn Mn2 2 0.0000 0.0880 0.0000 1.0
V V3 4 0.2022 0.4075 0.9776 1.0
V V4 4 0.2075 0.6021 0.4811 1.0
Fe Fe5 2 0.0000 0.9149 0.5000 1.0
O O6 4 0.1094 0.0907 0.4016 1.0
O O7 4 0.1184 0.9056 0.9075 1.0
O O8 4 0.1248 0.7663 0.4082 1.0
O O9 4 0.1376 0.2355 0.9249 1.0
O O10 4 0.1413 0.4971 0.1847 1.0
O O11 4 0.1419 0.4928 0.6893 1.0
] |
MP-20 | mp-28916 | Mn3As2 | data_[Mn12As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8673]
_cell_length_b [3.4813]
_cell_length_c [8.7022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.7082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn3As2]
_chemical_formula_sum '[Mn12 As8]'
_cell_volume [291.0141]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1072 0.5000 0.9095 1.0
Mn Mn1 4 0.1957 0.5000 0.3262 1.0
Mn Mn2 2 0.0000 0.0000 0.0000 1.0
Mn Mn3 2 0.0000 0.5000 0.5000 1.0
As As4 4 0.0600 0.0000 0.3449 1.0
As As5 4 0.2495 0.0000 0.1792 1.0
] |
MP-20 | mp-1213070 | Eu2Sn | data_[Eu8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4253]
_cell_length_b [5.4162]
_cell_length_c [10.1141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Eu2Sn]
_chemical_formula_sum '[Eu8 Sn4]'
_cell_volume [406.7580]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.0288 0.2500 0.7040 1.0
Eu Eu1 4 0.1853 0.2500 0.0717 1.0
Sn Sn2 4 0.2266 0.2500 0.3961 1.0
] |
MP-20 | mp-646399 | Gd(NiGe)2 | data_[Gd2Ni4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [4.0848]
_cell_length_b [4.0848]
_cell_length_c [9.9227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Gd(NiGe)2]
_chemical_formula_sum '[Gd2 Ni4 Ge4]'
_cell_volume [165.5654]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.0000 0.0000 0.0000 1.0
Ni Ni1 4 0.0000 0.5000 0.2500 1.0
Ge Ge2 4 0.0000 0.0000 0.3714 1.0
] |
MP-20 | mp-560338 | CrF3 | data_[Cr6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0802]
_cell_length_b [5.0802]
_cell_length_c [13.6204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CrF3]
_chemical_formula_sum '[Cr6 F18]'
_cell_volume [304.4240]
_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
[
Cr Cr0 6 0.0000 -0.0000 0.5000 1.0
F F1 18 0.0000 0.3836 0.7500 1.0
] |
MP-20 | mp-1106367 | HgS4 | data_[Hg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [12.1734]
_cell_length_b [9.6894]
_cell_length_c [13.1925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [HgS4]
_chemical_formula_sum '[Hg4 S16]'
_cell_volume [1556.0911]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0942 0.1046 0.7500 1.0
S S1 8 0.3735 0.1301 0.6299 1.0
S S2 8 0.4756 0.6182 0.6689 1.0
] |
MP-20 | mp-1176480 | Mn3(OF2)2 | data_[Mn6O4F8]
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 [P-1]
_cell_length_a [4.8206]
_cell_length_b [5.7898]
_cell_length_c [7.9664]
_cell_angle_alpha [86.4127]
_cell_angle_beta [89.6700]
_cell_angle_gamma [88.7136]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn3(OF2)2]
_chemical_formula_sum '[Mn6 O4 F8]'
_cell_volume [221.8514]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0047 0.3350 0.1505 1.0
Mn Mn1 2 0.4587 0.1773 0.8239 1.0
Mn Mn2 1 0.0000 0.0000 0.5000 1.0
Mn Mn3 1 0.5000 0.5000 0.5000 1.0
O O4 2 0.1838 0.3741 0.9292 1.0
O O5 2 0.3162 0.2221 0.5959 1.0
F F6 2 0.1967 0.7085 0.6245 1.0
F F7 2 0.2034 0.0364 0.2507 1.0
F F8 2 0.2958 0.5271 0.2831 1.0
F F9 2 0.3225 0.8613 0.9498 1.0
] |
MP-20 | mp-1221404 | MoSeS | data_[Mo2Se2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.2580]
_cell_length_b [3.2580]
_cell_length_c [14.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MoSeS]
_chemical_formula_sum '[Mo2 Se2 S2]'
_cell_volume [131.1068]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.0000 0.0000 0.2578 1.0
Se Se1 2 0.3333 0.6667 0.1379 1.0
S S2 2 0.3333 0.6667 0.3652 1.0
] |
MP-20 | mp-3248 | TbAsO4 | data_[Tb4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.1840]
_cell_length_b [7.1840]
_cell_length_c [6.3801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TbAsO4]
_chemical_formula_sum '[Tb4 As4 O16]'
_cell_volume [329.2714]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.5000 1.0
As As1 4 0.0000 0.0000 0.0000 1.0
O O2 16 0.0000 0.1810 0.8236 1.0
] |
MP-20 | mp-1223378 | KNa4Cl5 | data_[K2Na8Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7356]
_cell_length_b [4.1245]
_cell_length_c [10.1574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KNa4Cl5]
_chemical_formula_sum '[K2 Na8 Cl10]'
_cell_volume [500.5456]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1.0
Na Na1 4 0.0996 0.5000 0.4024 1.0
Na Na2 4 0.1990 0.0000 0.7961 1.0
Cl Cl3 4 0.1088 0.5000 0.8901 1.0
Cl Cl4 4 0.2076 0.0000 0.3125 1.0
Cl Cl5 2 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1078184 | Eu4Bi2O | data_[Eu8Bi4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.9361]
_cell_length_b [4.9361]
_cell_length_c [17.3174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Eu4Bi2O]
_chemical_formula_sum '[Eu8 Bi4 O2]'
_cell_volume [421.9336]
_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 4 0.0000 0.0000 0.1676 1.0
Eu Eu1 4 0.0000 0.5000 0.0000 1.0
Bi Bi2 4 0.0000 0.0000 0.3614 1.0
O O3 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-29733 | MgNiBi | data_[Mg4Ni4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2794]
_cell_length_b [6.2794]
_cell_length_c [6.2794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgNiBi]
_chemical_formula_sum '[Mg4 Ni4 Bi4]'
_cell_volume [247.5984]
_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 0.2500 0.2500 0.7500 1.0
Ni Ni1 4 0.0000 0.0000 0.0000 1.0
Bi Bi2 4 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1516433 | Ba2LaNbO6 | data_[Ba8La4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7830]
_cell_length_b [8.7830]
_cell_length_c [8.7830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2LaNbO6]
_chemical_formula_sum '[Ba8 La4 Nb4 O24]'
_cell_volume [677.5362]
_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
La La1 4 0.0000 0.0000 0.0000 1.0
Nb Nb2 4 0.0000 0.0000 0.5000 1.0
O O3 24 0.0000 0.0000 0.2694 1.0
] |
MP-20 | mp-30254 | Ba3(LiSn2)4 | data_[Ba6Li8Sn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7461]
_cell_length_b [6.7787]
_cell_length_c [6.8997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7521]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3(LiSn2)4]
_chemical_formula_sum '[Ba6 Li8 Sn16]'
_cell_volume [866.5642]
_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 0.1773 0.5000 0.3141 1.0
Ba Ba1 2 0.0000 0.0000 0.0000 1.0
Li Li2 4 0.0000 0.2156 0.5000 1.0
Li Li3 4 0.2126 0.0000 0.1299 1.0
Sn Sn4 8 0.1508 0.2643 0.8038 1.0
Sn Sn5 4 0.0157 0.5000 0.7973 1.0
Sn Sn6 4 0.1286 0.0000 0.4507 1.0
] |
MP-20 | mp-865400 | ThPt3 | data_[Th2Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9334]
_cell_length_b [5.9334]
_cell_length_c [5.0192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ThPt3]
_chemical_formula_sum '[Th2 Pt6]'
_cell_volume [153.0287]
_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 0.3333 0.6667 0.7500 1.0
Pt Pt1 6 0.1602 0.3205 0.2500 1.0
] |
Subsets and Splits