Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 763
1.78k
|
|---|---|---|---|
MP-20 | mp-1104877 | Lu3Pt4 | data_[Lu18Pt24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.9915]
_cell_length_b [12.9915]
_cell_length_c [5.6656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Lu3Pt4]
_chemical_formula_sum '[Lu18 Pt24]'
_cell_volume [828.1204]
_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
[
Lu Lu0 18 0.0436 0.8327 0.2364 1.0
Pt Pt1 18 0.0529 0.7819 0.7181 1.0
Pt Pt2 3 0.0000 0.0000 0.0000 1.0
Pt Pt3 3 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-12645 | LiHoO2 | data_[Li4Ho4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2071]
_cell_length_b [6.1579]
_cell_length_c [6.2839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiHoO2]
_chemical_formula_sum '[Li4 Ho4 O8]'
_cell_volume [208.9602]
_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 0.2909 0.6546 0.0634 1.0
Ho Ho1 4 0.2333 0.1303 0.9785 1.0
O O2 4 0.0091 0.6706 0.3440 1.0
O O3 4 0.4527 0.1092 0.7647 1.0
] |
MP-20 | mp-1227835 | BaNaTiNbO6 | data_[Ba4Na4Ti4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.0379]
_cell_length_b [8.0379]
_cell_length_c [8.0379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaNaTiNbO6]
_chemical_formula_sum '[Ba4 Na4 Ti4 Nb4 O24]'
_cell_volume [519.3059]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.5000 1.0
Na Na1 4 0.0000 0.0000 0.0000 1.0
Ti Ti2 4 0.2500 0.2500 0.2500 1.0
Nb Nb3 4 0.2500 0.2500 0.7500 1.0
O O4 24 0.0020 0.2500 0.2500 1.0
] |
MP-20 | mp-1183732 | CeTh3 | data_[Ce1Th3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9906]
_cell_length_b [4.9906]
_cell_length_c [4.9906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeTh3]
_chemical_formula_sum '[Ce1 Th3]'
_cell_volume [124.2970]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1.0
Th Th1 3 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-1176505 | LuHO2 | data_[Lu4H4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8335]
_cell_length_b [5.3830]
_cell_length_c [5.8396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LuHO2]
_chemical_formula_sum '[Lu4 H4 O8]'
_cell_volume [173.7010]
_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 4 0.2341 0.0153 0.2463 1.0
H H1 4 0.2776 0.5282 0.2322 1.0
O O2 4 0.1326 0.1378 0.8730 1.0
O O3 4 0.3664 0.6352 0.1414 1.0
] |
MP-20 | mp-6144 | Na2La2Ti3O10 | data_[Na4La4Ti6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8714]
_cell_length_b [3.8714]
_cell_length_c [28.8784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na2La2Ti3O10]
_chemical_formula_sum '[Na4 La4 Ti6 O20]'
_cell_volume [432.8138]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.2882 1.0
La La1 4 0.0000 0.0000 0.4247 1.0
Ti Ti2 4 0.0000 0.0000 0.1478 1.0
Ti Ti3 2 0.0000 0.0000 0.0000 1.0
O O4 8 0.0000 0.5000 0.1333 1.0
O O5 4 0.0000 0.0000 0.0673 1.0
O O6 4 0.0000 0.0000 0.2086 1.0
O O7 4 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-757023 | VCrO3 | data_[V4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1337]
_cell_length_b [5.4930]
_cell_length_c [7.4944]
_cell_angle_alpha [95.4960]
_cell_angle_beta [90.0166]
_cell_angle_gamma [90.1084]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VCrO3]
_chemical_formula_sum '[V4 Cr4 O12]'
_cell_volume [210.3658]
_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 1 0.0000 0.2970 0.3542 1.0
V V1 1 0.0016 0.7021 0.1479 1.0
V V2 1 0.5014 0.7975 0.8493 1.0
V V3 1 0.9996 0.2983 0.8528 1.0
Cr Cr4 1 0.4994 0.1999 0.1522 1.0
Cr Cr5 1 0.4999 0.1995 0.6503 1.0
Cr Cr6 1 0.5000 0.8002 0.3490 1.0
Cr Cr7 1 0.9992 0.6996 0.6485 1.0
O O8 1 0.1481 0.6551 0.9000 1.0
O O9 1 0.1547 0.3501 0.5993 1.0
O O10 1 0.1985 0.9989 0.2493 1.0
O O11 1 0.3050 0.4983 0.2501 1.0
O O12 1 0.3465 0.8499 0.5975 1.0
O O13 1 0.3509 0.1547 0.9026 1.0
O O14 1 0.6495 0.1493 0.4029 1.0
O O15 1 0.6497 0.8497 0.0983 1.0
O O16 1 0.6967 0.4992 0.7472 1.0
O O17 1 0.8053 0.9997 0.7471 1.0
O O18 1 0.8457 0.3473 0.1004 1.0
O O19 1 0.8481 0.6537 0.4012 1.0
] |
MP-20 | mp-1094796 | Mg5Cd | data_[Mg15Cd3]
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 [R32]
_cell_length_a [5.3435]
_cell_length_b [5.3435]
_cell_length_c [16.5535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Mg5Cd]
_chemical_formula_sum '[Mg15 Cd3]'
_cell_volume [409.3233]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 9 0.0000 0.6646 0.0000 1.0
Mg Mg1 6 0.0000 0.0000 0.1673 1.0
Cd Cd2 3 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-4308 | PrAgAs2 | data_[Pr4Ag4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [21.4003]
_cell_length_b [4.0796]
_cell_length_c [4.1283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrAgAs2]
_chemical_formula_sum '[Pr4 Ag4 As8]'
_cell_volume [360.4275]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1160 0.2500 0.7250 1.0
Ag Ag1 4 0.2499 0.7500 0.7242 1.0
As As2 4 0.0019 0.2500 0.1998 1.0
As As3 4 0.1615 0.7500 0.2241 1.0
] |
MP-20 | mp-21105 | PuSi2 | data_[Pu4Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.0002]
_cell_length_b [4.0002]
_cell_length_c [14.0554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [PuSi2]
_chemical_formula_sum '[Pu4 Si8]'
_cell_volume [224.9091]
_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
[
Pu Pu0 4 0.0000 0.0000 0.5000 1.0
Si Si1 8 0.0000 0.0000 0.0827 1.0
] |
MP-20 | mp-1207237 | Ho2GaNi2 | data_[Ho4Ga2Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1971]
_cell_length_b [5.3343]
_cell_length_c [8.2091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ho2GaNi2]
_chemical_formula_sum '[Ho4 Ga2 Ni4]'
_cell_volume [183.7891]
_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 4 0.0000 0.5000 0.2020 1.0
Ga Ga1 2 0.0000 0.0000 0.0000 1.0
Ni Ni2 4 0.0000 0.2315 0.5000 1.0
] |
MP-20 | mp-16267 | Dy2CdS4 | data_[Dy16Cd8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.3026]
_cell_length_b [11.3026]
_cell_length_c [11.3026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Dy2CdS4]
_chemical_formula_sum '[Dy16 Cd8 S32]'
_cell_volume [1443.8947]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 16 0.1250 0.1250 0.1250 1.0
Cd Cd1 8 0.0000 0.0000 0.5000 1.0
S S2 32 0.1176 0.1176 0.8824 1.0
] |
MP-20 | mp-1180782 | KCrF3 | data_[K4Cr4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.1022]
_cell_length_b [6.1437]
_cell_length_c [8.2414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [KCrF3]
_chemical_formula_sum '[K4 Cr4 F12]'
_cell_volume [308.9694]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2500 1.0
Cr Cr1 4 0.0000 0.5000 0.0000 1.0
F F2 8 0.2451 0.2788 0.5000 1.0
F F3 4 0.0000 0.5000 0.2500 1.0
] |
MP-20 | mp-1080150 | Mo3W(Se3S)2 | data_[Mo3W1Se6S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2913]
_cell_length_b [3.2913]
_cell_length_c [36.8569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo3W(Se3S)2]
_chemical_formula_sum '[Mo3 W1 Se6 S2]'
_cell_volume [345.7706]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.0000 0.0000 0.0939 1.0
Mo Mo1 1 0.3333 0.6667 0.2818 1.0
Mo Mo2 1 0.3333 0.6667 0.6576 1.0
W W3 1 0.0000 0.0000 0.4696 1.0
Se Se4 1 0.0000 0.0000 0.6119 1.0
Se Se5 1 0.0000 0.0000 0.7033 1.0
Se Se6 1 0.3333 0.6667 0.0482 1.0
Se Se7 1 0.3333 0.6667 0.1396 1.0
Se Se8 1 0.3333 0.6667 0.4237 1.0
Se Se9 1 0.3333 0.6667 0.5156 1.0
S S10 1 0.0000 0.0000 0.2402 1.0
S S11 1 0.0000 0.0000 0.3234 1.0
] |
MP-20 | mp-570472 | CdI2 | data_[Cd5I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3291]
_cell_length_b [4.3291]
_cell_length_c [37.1264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd5 I10]'
_cell_volume [602.5691]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.0500 1.0
Cd Cd1 1 0.0000 0.0000 0.4500 1.0
Cd Cd2 1 0.3333 0.6667 0.2500 1.0
Cd Cd3 1 0.3333 0.6667 0.6500 1.0
Cd Cd4 1 0.3333 0.6667 0.8500 1.0
I I5 1 0.0000 0.0000 0.2034 1.0
I I6 1 0.0000 0.0000 0.6034 1.0
I I7 1 0.0000 0.0000 0.8034 1.0
I I8 1 0.3333 0.6667 0.0035 1.0
I I9 1 0.3333 0.6667 0.4035 1.0
I I10 1 0.6667 0.3333 0.0966 1.0
I I11 1 0.6667 0.3333 0.2966 1.0
I I12 1 0.6667 0.3333 0.4966 1.0
I I13 1 0.6667 0.3333 0.6966 1.0
I I14 1 0.6667 0.3333 0.8965 1.0
] |
MP-20 | mp-1640048 | CaFe4(CuO4)3 | data_[Ca2Fe8Cu6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.4373]
_cell_length_b [7.4373]
_cell_length_c [7.4373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [CaFe4(CuO4)3]
_chemical_formula_sum '[Ca2 Fe8 Cu6 O24]'
_cell_volume [411.3811]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1.0
Fe Fe1 8 0.2500 0.2500 0.2500 1.0
Cu Cu2 6 0.0000 0.0000 0.5000 1.0
O O3 24 0.0000 0.3122 0.1683 1.0
] |
MP-20 | mp-1070925 | LaPRh | data_[La4P4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [4.1378]
_cell_length_b [4.1378]
_cell_length_c [14.4963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [LaPRh]
_chemical_formula_sum '[La4 P4 Rh4]'
_cell_volume [248.2003]
_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 0.7543 1.0
P P1 4 0.0000 0.0000 0.3343 1.0
Rh Rh2 4 0.0000 0.0000 0.1686 1.0
] |
MP-20 | mp-675581 | Cr2HO4 | data_[Cr2H1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.3093]
_cell_length_b [3.0105]
_cell_length_c [4.8109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Cr2HO4]
_chemical_formula_sum '[Cr2 H1 O4]'
_cell_volume [62.3503]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.0000 0.0000 0.0000 1.0
Cr Cr1 1 0.5000 0.5000 0.5000 1.0
H H2 1 0.5000 0.5000 0.0000 1.0
O O3 2 0.2609 0.5000 0.8567 1.0
O O4 2 0.2614 0.0000 0.3350 1.0
] |
MP-20 | mp-8018 | K2RhF6 | data_[K2Rh1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8469]
_cell_length_b [5.8469]
_cell_length_c [4.7610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2RhF6]
_chemical_formula_sum '[K2 Rh1 F6]'
_cell_volume [140.9547]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.7117 1.0
Rh Rh1 1 0.0000 0.0000 0.0000 1.0
F F2 6 0.1610 0.3220 0.2265 1.0
] |
MP-20 | mp-20521 | ScInPt2 | data_[Sc4In4Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6029]
_cell_length_b [6.6029]
_cell_length_c [6.6029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ScInPt2]
_chemical_formula_sum '[Sc4 In4 Pt8]'
_cell_volume [287.8809]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.5000 1.0
In In1 4 0.0000 0.0000 0.0000 1.0
Pt Pt2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1025273 | Cs2YbH4 | data_[Cs4Yb2H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Yb 1.1000 1.7500 1.0840
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6176]
_cell_length_b [4.6176]
_cell_length_c [15.4632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2YbH4]
_chemical_formula_sum '[Cs4 Yb2 H8]'
_cell_volume [329.7130]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.3532 1.0
Yb Yb1 2 0.0000 0.0000 0.0000 1.0
H H2 4 0.0000 0.0000 0.1508 1.0
H H3 4 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-1220482 | NbAlCr | data_[Nb8Al8Cr8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.3554]
_cell_length_b [4.9965]
_cell_length_c [8.5970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NbAlCr]
_chemical_formula_sum '[Nb8 Al8 Cr8]'
_cell_volume [358.9002]
_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
[
Nb Nb0 4 0.1813 0.0000 0.6683 1.0
Nb Nb1 4 0.3086 0.0000 0.3361 1.0
Al Al2 4 0.2445 0.0000 0.9953 1.0
Al Al3 4 0.5000 0.2451 0.5877 1.0
Cr Cr4 4 0.0000 0.2390 0.4098 1.0
Cr Cr5 2 0.0000 0.0000 0.1719 1.0
Cr Cr6 2 0.5000 0.0000 0.8336 1.0
] |
MP-20 | mp-20784 | Ta3PbS6 | data_[Ta6Pb2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [5.8214]
_cell_length_b [5.8214]
_cell_length_c [15.0604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ta3PbS6]
_chemical_formula_sum '[Ta6 Pb2 S12]'
_cell_volume [441.9981]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.3333 0.6667 0.2500 1.0
Ta Ta1 2 0.0000 0.0000 0.2500 1.0
Pb Pb2 2 0.0000 0.0000 0.0000 1.0
S S3 12 0.0000 0.3363 0.1467 1.0
] |
MP-20 | mp-15637 | ZnRhF6 | data_[Zn3Rh3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.1225]
_cell_length_b [5.1225]
_cell_length_c [13.8510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnRhF6]
_chemical_formula_sum '[Zn3 Rh3 F18]'
_cell_volume [314.7628]
_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
[
Zn Zn0 3 -0.0000 0.0000 0.5000 1.0
Rh Rh1 3 0.0000 0.0000 0.0000 1.0
F F2 18 0.0111 0.3684 0.7484 1.0
] |
MP-20 | mp-1208362 | TbNiSn4 | data_[Tb4Ni4Sn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.4296]
_cell_length_b [28.3884]
_cell_length_c [4.5259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [TbNiSn4]
_chemical_formula_sum '[Tb4 Ni4 Sn16]'
_cell_volume [569.1246]
_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 0.1934 0.5000 1.0
Ni Ni1 4 0.0000 0.4486 0.0000 1.0
Sn Sn2 4 0.0000 0.1095 0.0000 1.0
Sn Sn3 4 0.0000 0.2860 0.0000 1.0
Sn Sn4 4 0.0000 0.3913 0.5000 1.0
Sn Sn5 2 0.0000 0.0000 0.0000 1.0
Sn Sn6 2 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-1208877 | Sr2EuTa(CuO4)2 | data_[Sr2Eu1Ta1Cu2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Eu 1.2000 1.8500 1.1985
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9437]
_cell_length_b [3.9437]
_cell_length_c [11.7817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sr2EuTa(CuO4)2]
_chemical_formula_sum '[Sr2 Eu1 Ta1 Cu2 O8]'
_cell_volume [183.2395]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.5000 0.5000 0.2002 1.0
Eu Eu1 1 0.5000 0.5000 0.5000 1.0
Ta Ta2 1 0.0000 0.0000 0.0000 1.0
Cu Cu3 2 0.0000 0.0000 0.3557 1.0
O O4 4 0.0000 0.5000 0.3674 1.0
O O5 2 0.0000 0.0000 0.1684 1.0
O O6 2 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-1111579 | K2TlGaF6 | data_[K8Tl4Ga4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.1044]
_cell_length_b [9.1044]
_cell_length_c [9.1044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2TlGaF6]
_chemical_formula_sum '[K8 Tl4 Ga4 F24]'
_cell_volume [754.6626]
_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
Tl Tl1 4 0.0000 0.0000 0.5000 1.0
Ga Ga2 4 0.0000 0.0000 0.0000 1.0
F F3 24 0.0000 0.0000 0.2116 1.0
] |
MP-20 | mp-541771 | Bi4RuI2 | data_[Bi16Ru4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Ru 2.2000 1.3000 0.6610
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [12.4633]
_cell_length_b [12.4633]
_cell_length_c [6.8826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Bi4RuI2]
_chemical_formula_sum '[Bi16 Ru4 I8]'
_cell_volume [1069.1008]
_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
[
Bi Bi0 8 0.0583 0.1623 0.0000 1.0
Bi Bi1 8 0.0852 0.8277 0.5000 1.0
Ru Ru2 4 0.0000 0.0000 0.2905 1.0
I I3 8 0.1157 0.3372 0.5000 1.0
] |
MP-20 | mp-21194 | NdGeRu | data_[Nd2Ge2Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3168]
_cell_length_b [4.3168]
_cell_length_c [6.9010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NdGeRu]
_chemical_formula_sum '[Nd2 Ge2 Ru2]'
_cell_volume [128.6007]
_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 0.5000 0.3138 1.0
Ge Ge1 2 0.0000 0.5000 0.8077 1.0
Ru Ru2 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1071627 | LaSiNi4 | data_[La2Si2Ni8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.2357]
_cell_length_b [8.3314]
_cell_length_c [3.9693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [LaSiNi4]
_chemical_formula_sum '[La2 Si2 Ni8]'
_cell_volume [173.1447]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0000 1.0
Si Si1 2 0.0000 0.5000 0.5000 1.0
Ni Ni2 4 0.0000 0.3435 0.0000 1.0
Ni Ni3 4 0.2500 0.2500 0.5000 1.0
] |
MP-20 | mp-1054 | ErTl | data_[Er1Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5270]
_cell_length_b [3.5270]
_cell_length_c [4.2950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ErTl]
_chemical_formula_sum '[Er1 Tl1]'
_cell_volume [53.4289]
_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
Tl Tl1 1 0.5000 0.5000 0.5000 1.0
] |
MP-20 | mp-1216594 | TmCuSi | data_[Tm1Cu1Si1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.1246]
_cell_length_b [4.1246]
_cell_length_c [3.6115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [TmCuSi]
_chemical_formula_sum '[Tm1 Cu1 Si1]'
_cell_volume [53.2082]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.3333 0.6667 0.0000 1.0
Si Si1 1 0.0000 0.0000 0.5000 1.0
Cu Cu2 1 0.6667 0.3333 0.5000 1.0
] |
MP-20 | mp-1025223 | Hf4Al3 | data_[Hf4Al3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.3595]
_cell_length_b [5.3595]
_cell_length_c [5.4174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Hf4Al3]
_chemical_formula_sum '[Hf4 Al3]'
_cell_volume [134.7597]
_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
[
Hf Hf0 2 0.0000 0.0000 0.2588 1.0
Hf Hf1 2 0.3333 0.6667 0.5000 1.0
Al Al2 3 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-1221728 | MnCrPt6 | data_[Mn1Cr1Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9368]
_cell_length_b [3.9368]
_cell_length_c [7.8264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MnCrPt6]
_chemical_formula_sum '[Mn1 Cr1 Pt6]'
_cell_volume [121.2973]
_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 0.0000 0.0000 0.5000 1.0
Cr Cr1 1 0.0000 0.0000 0.0000 1.0
Pt Pt2 4 0.0000 0.5000 0.2482 1.0
Pt Pt3 1 0.5000 0.5000 0.0000 1.0
Pt Pt4 1 0.5000 0.5000 0.5000 1.0
] |
MP-20 | mp-11393 | Nb3Ga2 | data_[Nb6Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.9525]
_cell_length_b [6.9525]
_cell_length_c [3.5310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Nb3Ga2]
_chemical_formula_sum '[Nb6 Ga4]'
_cell_volume [170.6780]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1755 0.3245 0.5000 1.0
Nb Nb1 2 0.0000 0.0000 0.0000 1.0
Ga Ga2 4 0.1260 0.6260 0.0000 1.0
] |
MP-20 | mp-755829 | BSbO3 | data_[B8Sb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.3002]
_cell_length_b [7.8189]
_cell_length_c [13.0249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BSbO3]
_chemical_formula_sum '[B8 Sb8 O24]'
_cell_volume [626.5532]
_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
[
B B0 8 0.1406 0.2030 0.6472 1.0
Sb Sb1 8 0.1591 0.1738 0.1284 1.0
O O2 8 0.0787 0.2059 0.9032 1.0
O O3 8 0.2303 0.3323 0.7143 1.0
O O4 8 0.2309 0.4323 0.3741 1.0
] |
MP-20 | mp-774146 | W(BrO)2 | data_[W2Br4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [8.8239]
_cell_length_b [3.8696]
_cell_length_c [7.7078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [W(BrO)2]
_chemical_formula_sum '[W2 Br4 O4]'
_cell_volume [263.1843]
_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
[
W W0 2 0.0000 0.0250 0.9729 1.0
Br Br1 4 0.2826 0.0042 0.4592 1.0
O O2 2 0.0000 0.0019 0.2172 1.0
O O3 2 0.0000 0.4927 0.4686 1.0
] |
MP-20 | mp-2858 | ZrO2 | data_[Zr4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2336]
_cell_length_b [5.2685]
_cell_length_c [5.4185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZrO2]
_chemical_formula_sum '[Zr4 O8]'
_cell_volume [147.1104]
_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 0.2760 0.5442 0.7103 1.0
O O1 4 0.0610 0.6802 0.3546 1.0
O O2 4 0.4530 0.2443 0.4781 1.0
] |
MP-20 | mp-567670 | Ho3(AgSn)4 | data_[Ho6Ag8Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5717]
_cell_length_b [7.4000]
_cell_length_c [15.2885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ho3(AgSn)4]
_chemical_formula_sum '[Ho6 Ag8 Sn8]'
_cell_volume [517.2186]
_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 4 0.0000 0.5000 0.1266 1.0
Ho Ho1 2 0.0000 0.0000 0.0000 1.0
Ag Ag2 8 0.0000 0.3017 0.3281 1.0
Sn Sn3 4 0.0000 0.0000 0.2151 1.0
Sn Sn4 4 0.0000 0.1972 0.5000 1.0
] |
MP-20 | mp-13093 | La3Ni2Sn7 | data_[La6Ni4Sn14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.6560]
_cell_length_b [27.7978]
_cell_length_c [4.6542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [La3Ni2Sn7]
_chemical_formula_sum '[La6 Ni4 Sn14]'
_cell_volume [602.3782]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.1843 0.0000 1.0
La La1 2 0.0000 0.5000 0.5000 1.0
Ni Ni2 4 0.0000 0.3720 0.5000 1.0
Sn Sn3 4 0.0000 0.0893 0.5000 1.0
Sn Sn4 4 0.0000 0.2815 0.5000 1.0
Sn Sn5 4 0.0000 0.4108 0.0000 1.0
Sn Sn6 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1113749 | Rb2AgIrF6 | data_[Rb8Ag4Ir4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
Ir 2.2000 1.3500 0.7650
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9156]
_cell_length_b [8.9156]
_cell_length_c [8.9156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2AgIrF6]
_chemical_formula_sum '[Rb8 Ag4 Ir4 F24]'
_cell_volume [708.6797]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1.0
Ag Ag1 4 0.0000 0.0000 0.5000 1.0
Ir Ir2 4 0.0000 0.0000 0.0000 1.0
F F3 24 0.0000 0.0000 0.2296 1.0
] |
MP-20 | mp-1027292 | MoWSeS3 | data_[Mo2W2Se2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2202]
_cell_length_b [3.2202]
_cell_length_c [36.3376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoWSeS3]
_chemical_formula_sum '[Mo2 W2 Se2 S6]'
_cell_volume [326.3246]
_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 1 0.0000 0.0000 0.0939 1.0
Mo Mo1 1 0.0000 0.0000 0.4697 1.0
W W2 1 0.3333 0.6667 0.2818 1.0
W W3 1 0.3333 0.6667 0.6576 1.0
Se Se4 1 0.3333 0.6667 0.4226 1.0
Se Se5 1 0.3333 0.6667 0.5167 1.0
S S6 1 0.0000 0.0000 0.2388 1.0
S S7 1 0.0000 0.0000 0.3248 1.0
S S8 1 0.0000 0.0000 0.6146 1.0
S S9 1 0.0000 0.0000 0.7005 1.0
S S10 1 0.3333 0.6667 0.0511 1.0
S S11 1 0.3333 0.6667 0.1367 1.0
] |
MP-20 | mp-759110 | Mn3(O2F)2 | data_[Mn6O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5671]
_cell_length_b [4.5998]
_cell_length_c [7.6946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Mn3(O2F)2]
_chemical_formula_sum '[Mn6 O8 F4]'
_cell_volume [196.7433]
_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 0.0912 0.9907 0.3199 1.0
Mn Mn1 2 0.2327 0.4931 0.9975 1.0
Mn Mn2 2 0.4306 0.0295 0.6579 1.0
O O3 2 0.0464 0.1927 0.1011 1.0
O O4 2 0.2108 0.3063 0.7675 1.0
O O5 2 0.2787 0.6942 0.2212 1.0
O O6 2 0.3786 0.1941 0.4257 1.0
F F7 2 0.1122 0.7923 0.5612 1.0
F F8 2 0.4554 0.8070 0.9011 1.0
] |
MP-20 | mp-1212173 | In6Ge2IrO8 | data_[In24Ge8Ir4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2505]
_cell_length_b [10.2505]
_cell_length_c [10.2505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [In6Ge2IrO8]
_chemical_formula_sum '[In24 Ge8 Ir4 O32]'
_cell_volume [1077.0596]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 24 0.0000 0.0000 0.2495 1.0
Ge Ge1 8 0.2500 0.2500 0.2500 1.0
Ir Ir2 4 0.0000 0.0000 0.0000 1.0
O O3 32 0.1471 0.1471 0.3529 1.0
] |
MP-20 | mp-1222944 | LaNd3Cr4O12 | data_[La1Nd3Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nd 1.1400 1.8500 1.2765
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5044]
_cell_length_b [7.8444]
_cell_length_c [5.6059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LaNd3Cr4O12]
_chemical_formula_sum '[La1 Nd3 Cr4 O12]'
_cell_volume [242.0570]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.4916 0.5000 0.4596 1.0
Nd Nd1 1 0.0109 0.5000 0.9524 1.0
Nd Nd2 1 0.5113 0.0000 0.5495 1.0
Nd Nd3 1 0.9897 0.0000 0.0478 1.0
Cr Cr4 2 0.0003 0.2488 0.4995 1.0
Cr Cr5 2 0.4995 0.2492 0.0010 1.0
O O6 2 0.2034 0.2941 0.2044 1.0
O O7 2 0.2916 0.2934 0.7091 1.0
O O8 2 0.7067 0.2021 0.2925 1.0
O O9 2 0.7923 0.2032 0.7917 1.0
O O10 1 0.0883 0.0000 0.4752 1.0
O O11 1 0.4126 0.0000 0.9761 1.0
O O12 1 0.5877 0.5000 0.0187 1.0
O O13 1 0.9202 0.5000 0.5244 1.0
] |
MP-20 | mp-3732 | Ti2CS | data_[Ti4C2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2047]
_cell_length_b [3.2047]
_cell_length_c [11.2635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ti2CS]
_chemical_formula_sum '[Ti4 C2 S2]'
_cell_volume [100.1793]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.3333 0.6667 0.4006 1.0
C C1 2 0.0000 0.0000 0.0000 1.0
S S2 2 0.3333 0.6667 0.7500 1.0
] |
MP-20 | mp-19723 | InAuO2 | data_[In2Au2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3697]
_cell_length_b [3.3697]
_cell_length_c [12.5523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [InAuO2]
_chemical_formula_sum '[In2 Au2 O4]'
_cell_volume [123.4313]
_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
Au Au1 2 0.3333 0.6667 0.2500 1.0
O O2 4 0.3333 0.6667 0.4157 1.0
] |
MP-20 | mp-1183555 | CaNdAg2 | data_[Ca4Nd4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4548]
_cell_length_b [7.4548]
_cell_length_c [7.4548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaNdAg2]
_chemical_formula_sum '[Ca4 Nd4 Ag8]'
_cell_volume [414.2960]
_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 0.5000 1.0
Nd Nd1 4 0.0000 0.0000 0.0000 1.0
Ag Ag2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1179773 | Sr2(PPd)3 | data_[Sr8P12Pd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2253]
_cell_length_b [4.2606]
_cell_length_c [34.6195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2(PPd)3]
_chemical_formula_sum '[Sr8 P12 Pd12]'
_cell_volume [623.2217]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.4272 1.0
Sr Sr1 4 0.0000 0.5000 0.1777 1.0
P P2 4 0.0000 0.0000 0.0403 1.0
P P3 4 0.0000 0.5000 0.2887 1.0
P P4 4 0.0000 0.5000 0.3540 1.0
Pd Pd5 4 0.0000 0.0000 0.1102 1.0
Pd Pd6 4 0.0000 0.0000 0.2494 1.0
Pd Pd7 2 0.0000 0.5000 0.0000 1.0
Pd Pd8 2 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-998537 | ZnAgF3 | data_[Zn6Ag6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.5382]
_cell_length_b [5.5382]
_cell_length_c [16.5578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnAgF3]
_chemical_formula_sum '[Zn6 Ag6 F18]'
_cell_volume [439.8111]
_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
[
Zn Zn0 6 0.0000 0.0000 0.3412 1.0
Ag Ag1 6 0.0000 0.0000 0.1416 1.0
F F2 18 0.0109 0.6216 0.9303 1.0
] |
MP-20 | mp-10271 | ZnCo3C | data_[Zn1Co3C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7379]
_cell_length_b [3.7379]
_cell_length_c [3.7379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZnCo3C]
_chemical_formula_sum '[Zn1 Co3 C1]'
_cell_volume [52.2272]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0000 1.0
Co Co1 3 0.0000 0.5000 0.5000 1.0
C C2 1 0.5000 0.5000 0.5000 1.0
] |
MP-20 | mp-1188435 | Y2Co3Si5 | data_[Y8Co12Si20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7728]
_cell_length_b [11.4360]
_cell_length_c [5.5176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Y2Co3Si5]
_chemical_formula_sum '[Y8 Co12 Si20]'
_cell_volume [596.6735]
_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 0.2335 0.3638 0.7368 1.0
Co Co1 8 0.0983 0.3617 0.1256 1.0
Co Co2 4 0.0000 0.0033 0.2500 1.0
Si Si3 8 0.1633 0.0989 0.6648 1.0
Si Si4 4 0.0000 0.2142 0.2500 1.0
Si Si5 4 0.0000 0.2286 0.7500 1.0
Si Si6 4 0.0000 0.4886 0.7500 1.0
] |
MP-20 | mp-1216585 | Tl4Br3Cl | data_[Tl4Br3Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0161]
_cell_length_b [4.0161]
_cell_length_c [16.0955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tl4Br3Cl]
_chemical_formula_sum '[Tl4 Br3 Cl1]'
_cell_volume [259.6114]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.0000 0.1216 1.0
Tl Tl1 2 0.0000 0.0000 0.3749 1.0
Br Br2 2 0.5000 0.5000 0.2492 1.0
Br Br3 1 0.5000 0.5000 0.5000 1.0
Cl Cl4 1 0.5000 0.5000 0.0000 1.0
] |
MP-20 | mp-756638 | NbRhO4 | data_[Nb4Rh4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [6.8112]
_cell_length_b [6.8112]
_cell_length_c [6.0625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [NbRhO4]
_chemical_formula_sum '[Nb4 Rh4 O16]'
_cell_volume [281.2527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.4845 1.0
Rh Rh1 4 0.0000 0.0000 0.0025 1.0
O O2 8 0.0000 0.1944 0.7444 1.0
O O3 8 0.0000 0.2058 0.2621 1.0
] |
MP-20 | mp-1181681 | K3NaFeCl6 | data_[K6Na2Fe2Cl12]
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
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8389]
_cell_length_b [13.1025]
_cell_length_c [6.9963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3NaFeCl6]
_chemical_formula_sum '[K6 Na2 Fe2 Cl12]'
_cell_volume [674.3906]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2500 0.2500 0.0000 1.0
K K1 2 0.0000 0.5000 0.5000 1.0
Na Na2 2 0.0000 0.0000 0.5000 1.0
Fe Fe3 2 0.0000 0.0000 0.0000 1.0
Cl Cl4 8 0.1424 0.1352 0.3066 1.0
Cl Cl5 4 0.2308 0.5000 0.0293 1.0
] |
MP-20 | mp-515 | TmTl | data_[Tm1Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7618]
_cell_length_b [3.7618]
_cell_length_c [3.7618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmTl]
_chemical_formula_sum '[Tm1 Tl1]'
_cell_volume [53.2347]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.5000 0.5000 0.5000 1.0
Tl Tl1 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-29157 | Si3P2Pt | data_[Si6P4Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8891]
_cell_length_b [5.5239]
_cell_length_c [8.1495]
_cell_angle_alpha [91.3941]
_cell_angle_beta [93.5259]
_cell_angle_gamma [107.9517]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si3P2Pt]
_chemical_formula_sum '[Si6 P4 Pt2]'
_cell_volume [208.7677]
_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
[
Si Si0 1 0.0566 0.4526 0.3964 1.0
Si Si1 1 0.1780 0.7550 0.8041 1.0
Si Si2 1 0.3533 0.0245 0.2333 1.0
Si Si3 1 0.5611 0.3313 0.6699 1.0
Si Si4 1 0.6666 0.9624 0.7548 1.0
Si Si5 1 0.6670 0.6078 0.0735 1.0
P P6 1 0.1924 0.1182 0.4796 1.0
P P7 1 0.2950 0.3971 0.8856 1.0
P P8 1 0.4950 0.6920 0.3181 1.0
P P9 1 0.7952 0.2698 0.1635 1.0
Pt Pt10 1 0.8523 0.7162 0.5581 1.0
Pt Pt11 1 0.9998 0.9987 0.0008 1.0
] |
MP-20 | mp-20480 | Er(Fe2Ge)2 | data_[Er2Fe8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.1135]
_cell_length_b [7.2957]
_cell_length_c [3.8616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Er(Fe2Ge)2]
_chemical_formula_sum '[Er2 Fe8 Ge4]'
_cell_volume [200.4079]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.0000 0.0000 1.0
Fe Fe1 4 0.0871 0.6457 0.5000 1.0
Fe Fe2 4 0.1436 0.4051 0.0000 1.0
Ge Ge3 4 0.2203 0.2112 0.5000 1.0
] |
MP-20 | mp-510564 | NdIn5Rh | data_[Nd1In5Rh1]
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
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7342]
_cell_length_b [4.7342]
_cell_length_c [7.6881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NdIn5Rh]
_chemical_formula_sum '[Nd1 In5 Rh1]'
_cell_volume [172.3112]
_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 4 0.0000 0.5000 0.3034 1.0
In In2 1 0.5000 0.5000 0.0000 1.0
Rh Rh3 1 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1186332 | NdTm3 | data_[Nd2Tm6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.1995]
_cell_length_b [7.1995]
_cell_length_c [5.6794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NdTm3]
_chemical_formula_sum '[Nd2 Tm6]'
_cell_volume [254.9373]
_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 0.3333 0.6667 0.7500 1.0
Tm Tm1 6 0.1644 0.8356 0.2500 1.0
] |
MP-20 | mp-862912 | PmHgAu2 | data_[Pm4Hg4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1292]
_cell_length_b [7.1292]
_cell_length_c [7.1292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PmHgAu2]
_chemical_formula_sum '[Pm4 Hg4 Au8]'
_cell_volume [362.3500]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.0000 0.0000 0.5000 1.0
Hg Hg1 4 0.0000 0.0000 0.0000 1.0
Au Au2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1219067 | Sn5Ge2(SbTe5)2 | data_[Sn15Ge6Sb6Te30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4025]
_cell_length_b [4.4025]
_cell_length_c [112.6697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sn5Ge2(SbTe5)2]
_chemical_formula_sum '[Sn15 Ge6 Sb6 Te30]'
_cell_volume [1891.2290]
_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
[
Sn Sn0 3 0.0000 0.0000 0.2512 1.0
Sn Sn1 3 0.0000 0.0000 0.5510 1.0
Sn Sn2 3 0.0000 0.0000 0.6529 1.0
Sn Sn3 3 0.0000 0.0000 0.8502 1.0
Sn Sn4 3 0.0000 0.0000 0.9516 1.0
Ge Ge5 3 0.0000 0.0000 0.1506 1.0
Ge Ge6 3 0.0000 0.0000 0.4522 1.0
Sb Sb7 3 0.0000 0.0000 0.0482 1.0
Sb Sb8 3 0.0000 0.0000 0.7511 1.0
Te Te9 3 0.0000 0.0000 0.0003 1.0
Te Te10 3 0.0000 0.0000 0.1001 1.0
Te Te11 3 0.0000 0.0000 0.1982 1.0
Te Te12 3 0.0000 0.0000 0.2992 1.0
Te Te13 3 0.0000 0.0000 0.4007 1.0
Te Te14 3 0.0000 0.0000 0.4965 1.0
Te Te15 3 0.0000 0.0000 0.5988 1.0
Te Te16 3 0.0000 0.0000 0.7004 1.0
Te Te17 3 0.0000 0.0000 0.7983 1.0
Te Te18 3 0.0000 0.0000 0.8987 1.0
] |
MP-20 | mp-1147677 | Ca(Cu3O4)2 | data_[Ca4Cu24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2778]
_cell_length_b [9.2778]
_cell_length_c [9.2778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca(Cu3O4)2]
_chemical_formula_sum '[Ca4 Cu24 O32]'
_cell_volume [798.6095]
_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
Cu Cu1 24 0.0000 0.2500 0.2500 1.0
O O2 32 0.1452 0.1452 0.1452 1.0
] |
MP-20 | mp-1078613 | DyPt | data_[Dy4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0403]
_cell_length_b [4.5561]
_cell_length_c [5.5716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyPt]
_chemical_formula_sum '[Dy4 Pt4]'
_cell_volume [178.7174]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1812 0.2500 0.1379 1.0
Pt Pt1 4 0.0452 0.2500 0.6524 1.0
] |
MP-20 | mp-2001 | LaTl3 | data_[La1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9077]
_cell_length_b [4.9077]
_cell_length_c [4.9077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LaTl3]
_chemical_formula_sum '[La1 Tl3]'
_cell_volume [118.2078]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.0000 1.0
Tl Tl1 3 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-16613 | AlAuO2 | data_[Al2Au2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9339]
_cell_length_b [2.9339]
_cell_length_c [12.3771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [AlAuO2]
_chemical_formula_sum '[Al2 Au2 O4]'
_cell_volume [92.2628]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.0000 1.0
Au Au1 2 0.3333 0.6667 0.2500 1.0
O O2 4 0.3333 0.6667 0.4234 1.0
] |
MP-20 | mp-1185233 | Li2YIn | data_[Li8Y4In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8601]
_cell_length_b [6.8601]
_cell_length_c [6.8601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2YIn]
_chemical_formula_sum '[Li8 Y4 In4]'
_cell_volume [322.8478]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1.0
Y Y1 4 0.0000 0.0000 0.5000 1.0
In In2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1179094 | SrH2 | data_[Sr4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0906]
_cell_length_b [7.1715]
_cell_length_c [5.7308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrH2]
_chemical_formula_sum '[Sr4 H8]'
_cell_volume [168.1185]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.3380 0.7500 1.0
H H1 4 0.0000 0.0000 0.0000 1.0
H H2 4 0.0000 0.3317 0.2500 1.0
] |
MP-20 | mp-1206416 | Ho(AlSi)2 | data_[Ho1Al2Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2154]
_cell_length_b [4.2154]
_cell_length_c [6.5073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ho(AlSi)2]
_chemical_formula_sum '[Ho1 Al2 Si2]'
_cell_volume [100.1416]
_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
[
Ho Ho0 1 0.0000 0.0000 0.0000 1.0
Al Al1 2 0.3333 0.6667 0.6450 1.0
Si Si2 2 0.3333 0.6667 0.2585 1.0
] |
MP-20 | mp-1106177 | Ga3Ni5Sn2 | data_[Ga12Ni20Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1055]
_cell_length_b [12.3987]
_cell_length_c [11.5464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ga3Ni5Sn2]
_chemical_formula_sum '[Ga12 Ni20 Sn8]'
_cell_volume [587.7440]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.0000 0.1685 0.5264 1.0
Ga Ga1 4 0.0000 0.5000 0.0000 1.0
Ni Ni2 8 0.0000 0.0199 0.1196 1.0
Ni Ni3 8 0.0000 0.3408 0.6225 1.0
Ni Ni4 4 0.0000 0.1611 0.7500 1.0
Sn Sn5 4 0.0000 0.2077 0.2500 1.0
Sn Sn6 4 0.0000 0.4679 0.2500 1.0
] |
MP-20 | mp-1067933 | PbS | data_[Pb4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0038]
_cell_length_b [6.0038]
_cell_length_c [11.3121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PbS]
_chemical_formula_sum '[Pb4 S4]'
_cell_volume [405.7430]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.2262 0.0000 0.3749 1.0
S S1 4 0.2289 0.5000 0.3859 1.0
] |
MP-20 | mp-761066 | NaNiPO4 | data_[Na4Ni4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.3563]
_cell_length_b [8.4230]
_cell_length_c [6.7621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaNiPO4]
_chemical_formula_sum '[Na4 Ni4 P4 O16]'
_cell_volume [305.0785]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3134 0.2500 1.0
Ni Ni1 4 0.0000 0.0000 0.0000 1.0
P P2 4 0.0000 0.3369 0.7500 1.0
O O3 8 0.0000 0.2320 0.5649 1.0
O O4 8 0.2383 0.4480 0.7500 1.0
] |
MP-20 | mp-1025422 | HoGe3 | data_[Ho4Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0292]
_cell_length_b [20.9245]
_cell_length_c [3.9403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HoGe3]
_chemical_formula_sum '[Ho4 Ge12]'
_cell_volume [332.2024]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0827 0.2500 1.0
Ge Ge1 4 0.0000 0.1910 0.7500 1.0
Ge Ge2 4 0.0000 0.3106 0.7500 1.0
Ge Ge3 4 0.0000 0.4604 0.2500 1.0
] |
MP-20 | mp-1078716 | SrMoO3 | data_[Sr4Mo4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.6625]
_cell_length_b [8.2387]
_cell_length_c [5.7807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SrMoO3]
_chemical_formula_sum '[Sr4 Mo4 O12]'
_cell_volume [269.6784]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2500 0.5048 1.0
Mo Mo1 4 0.0000 0.0000 0.0000 1.0
O O2 8 0.2500 0.0430 0.7500 1.0
O O3 4 0.0000 0.2500 0.0727 1.0
] |
MP-20 | mp-1095130 | DySiAg | data_[Dy3Si3Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.0549]
_cell_length_b [7.0549]
_cell_length_c [4.1969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [DySiAg]
_chemical_formula_sum '[Dy3 Si3 Ag3]'
_cell_volume [180.8968]
_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
[
Dy Dy0 3 0.0000 0.5808 0.5000 1.0
Si Si1 2 0.3333 0.6667 0.0000 1.0
Si Si2 1 0.0000 0.0000 0.5000 1.0
Ag Ag3 3 0.0000 0.2498 0.0000 1.0
] |
MP-20 | mp-542587 | Ge3Pt2 | data_[Ge12Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.6163]
_cell_length_b [3.4514]
_cell_length_c [6.3127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ge3Pt2]
_chemical_formula_sum '[Ge12 Pt8]'
_cell_volume [362.0333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.0711 0.7500 0.4415 1.0
Ge Ge1 4 0.1126 0.2500 0.9149 1.0
Ge Ge2 4 0.2314 0.2500 0.6587 1.0
Pt Pt3 4 0.0068 0.7500 0.8043 1.0
Pt Pt4 4 0.1704 0.2500 0.2937 1.0
] |
MP-20 | mp-1206857 | SmSnIr | data_[Sm3Sn3Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sn 1.9600 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.4582]
_cell_length_b [7.4582]
_cell_length_c [4.1458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [SmSnIr]
_chemical_formula_sum '[Sm3 Sn3 Ir3]'
_cell_volume [199.7134]
_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 0.5914 0.0000 1.0
Sn Sn1 3 0.0000 0.2518 0.5000 1.0
Ir Ir2 2 0.3333 0.6667 0.5000 1.0
Ir Ir3 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1216628 | Tm4MnS7 | data_[Tm8Mn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.4035]
_cell_length_b [3.7572]
_cell_length_c [11.3632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tm4MnS7]
_chemical_formula_sum '[Tm8 Mn2 S14]'
_cell_volume [512.2369]
_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 0.0001 0.0000 0.0053 1.0
Tm Tm1 2 0.1940 0.5000 0.8028 1.0
Tm Tm2 2 0.3067 0.0000 0.2030 1.0
Tm Tm3 2 0.3857 0.5000 0.5675 1.0
Mn Mn4 2 0.1144 0.0000 0.4211 1.0
S S5 2 0.0059 0.5000 0.4978 1.0
S S6 2 0.0370 0.0000 0.7845 1.0
S S7 2 0.1609 0.5000 0.0508 1.0
S S8 2 0.2331 0.5000 0.3524 1.0
S S9 2 0.2563 0.0000 0.6414 1.0
S S10 2 0.3405 0.0000 0.9488 1.0
S S11 2 0.4653 0.5000 0.2246 1.0
] |
MP-20 | mp-865736 | YbBiPd2 | data_[Yb4Bi4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8997]
_cell_length_b [6.8997]
_cell_length_c [6.8997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbBiPd2]
_chemical_formula_sum '[Yb4 Bi4 Pd8]'
_cell_volume [328.4659]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.0000 1.0
Bi Bi1 4 0.0000 0.0000 0.5000 1.0
Pd Pd2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1066254 | YAu | data_[Y4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7341]
_cell_length_b [11.0697]
_cell_length_c [4.7009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YAu]
_chemical_formula_sum '[Y4 Au4]'
_cell_volume [194.3124]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.1390 0.7500 1.0
Au Au1 4 0.0000 0.4130 0.7500 1.0
] |
MP-20 | mp-1216923 | TmMn6InSn5 | data_[Tm1Mn6In1Sn5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [5.4124]
_cell_length_b [5.4124]
_cell_length_c [9.0280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [TmMn6InSn5]
_chemical_formula_sum '[Tm1 Mn6 In1 Sn5]'
_cell_volume [229.0397]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.3333 0.6667 0.0000 1.0
Mn Mn1 6 0.3340 0.1670 0.2459 1.0
In In2 1 0.0000 0.0000 0.5000 1.0
Sn Sn3 2 0.3333 0.6667 0.6669 1.0
Sn Sn4 1 0.0000 0.0000 0.0000 1.0
Sn Sn5 1 0.6667 0.3333 0.0000 1.0
Sn Sn6 1 0.6667 0.3333 0.5000 1.0
] |
MP-20 | mp-1072024 | TmAlGe | data_[Tm4Al4Ge4]
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
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0596]
_cell_length_b [10.3490]
_cell_length_c [5.7211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TmAlGe]
_chemical_formula_sum '[Tm4 Al4 Ge4]'
_cell_volume [240.3579]
_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 0.3099 0.7500 1.0
Al Al1 4 0.0000 0.0000 0.0000 1.0
Ge Ge2 4 0.0000 0.3932 0.2500 1.0
] |
MP-20 | mp-1215269 | ZrCrMo | data_[Zr4Cr4Mo4]
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
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.1867]
_cell_length_b [5.3139]
_cell_length_c [7.3702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [ZrCrMo]
_chemical_formula_sum '[Zr4 Cr4 Mo4]'
_cell_volume [203.1335]
_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 0.2500 0.1230 1.0
Cr Cr1 4 0.2500 0.2500 0.7500 1.0
Mo Mo2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1518284 | SrEuInBiO6 | data_[Sr2Eu2In2Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Eu 1.2000 1.8500 1.1985
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8741]
_cell_length_b [6.0327]
_cell_length_c [8.3894]
_cell_angle_alpha [90.1318]
_cell_angle_beta [90.0856]
_cell_angle_gamma [90.0614]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrEuInBiO6]
_chemical_formula_sum '[Sr2 Eu2 In2 Bi2 O12]'
_cell_volume [297.2898]
_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 0.4883 0.4516 0.7506 1.0
Eu Eu1 2 0.0143 0.9458 0.7500 1.0
In In2 1 0.0000 0.5000 0.5000 1.0
In In3 1 0.5000 0.0000 0.0000 1.0
Bi Bi4 1 0.0000 0.5000 0.0000 1.0
Bi Bi5 1 0.5000 0.0000 0.5000 1.0
O O6 2 0.0972 0.4536 0.2517 1.0
O O7 2 0.1930 0.1948 0.9444 1.0
O O8 2 0.1962 0.1948 0.5558 1.0
O O9 2 0.2963 0.7080 0.9443 1.0
O O10 2 0.2968 0.7080 0.5566 1.0
O O11 2 0.3875 0.9686 0.2522 1.0
] |
MP-20 | mp-14625 | NdCoGe3 | data_[Nd2Co2Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.3255]
_cell_length_b [4.3255]
_cell_length_c [9.9170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [NdCoGe3]
_chemical_formula_sum '[Nd2 Co2 Ge6]'
_cell_volume [185.5504]
_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 0.6650 1.0
Co Co1 2 0.0000 0.0000 0.9983 1.0
Ge Ge2 4 0.0000 0.5000 0.4060 1.0
Ge Ge3 2 0.0000 0.0000 0.2291 1.0
] |
MP-20 | mp-1028764 | WSeS | data_[W4Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2537]
_cell_length_b [3.2537]
_cell_length_c [36.8524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [WSeS]
_chemical_formula_sum '[W4 Se4 S4]'
_cell_volume [337.8700]
_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
[
W W0 1 0.0000 0.0000 0.0939 1.0
W W1 1 0.0000 0.0000 0.4697 1.0
W W2 1 0.3333 0.6667 0.2818 1.0
W W3 1 0.3333 0.6667 0.6575 1.0
Se Se4 1 0.0000 0.0000 0.2354 1.0
Se Se5 1 0.0000 0.0000 0.3281 1.0
Se Se6 1 0.0000 0.0000 0.6112 1.0
Se Se7 1 0.0000 0.0000 0.7039 1.0
S S8 1 0.3333 0.6667 0.0518 1.0
S S9 1 0.3333 0.6667 0.1360 1.0
S S10 1 0.3333 0.6667 0.4276 1.0
S S11 1 0.3333 0.6667 0.5117 1.0
] |
MP-20 | mp-1222960 | LaCuNi4 | data_[La1Cu1Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [5.0199]
_cell_length_b [5.0199]
_cell_length_c [3.9969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [LaCuNi4]
_chemical_formula_sum '[La1 Cu1 Ni4]'
_cell_volume [87.2253]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.3333 0.6667 0.0000 1.0
Cu Cu1 1 0.6667 0.3333 0.0000 1.0
Ni Ni2 3 0.3312 0.1656 0.5000 1.0
Ni Ni3 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1184930 | HoLu3 | data_[Ho2Lu6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Lu 1.2700 1.7500 1.0010
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.0693]
_cell_length_b [7.0693]
_cell_length_c [5.5231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [HoLu3]
_chemical_formula_sum '[Ho2 Lu6]'
_cell_volume [239.0429]
_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 0.3333 0.6667 0.7500 1.0
Lu Lu1 6 0.1663 0.3325 0.2500 1.0
] |
MP-20 | mp-1217132 | Ti2VTe4 | data_[Ti4V2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.2748]
_cell_length_b [3.8812]
_cell_length_c [6.9898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti2VTe4]
_chemical_formula_sum '[Ti4 V2 Te8]'
_cell_volume [340.0538]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.2506 0.5000 0.7064 1.0
Ti Ti1 2 0.4980 0.5000 0.9969 1.0
V V2 2 0.2509 0.0000 0.2948 1.0
Te Te3 2 0.1087 0.0000 0.4485 1.0
Te Te4 2 0.1375 0.5000 0.9707 1.0
Te Te5 2 0.3641 0.0000 0.0372 1.0
Te Te6 2 0.3902 0.5000 0.5455 1.0
] |
MP-20 | mp-1227017 | Ca4ZnAg3 | data_[Ca4Zn1Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.0716]
_cell_length_b [4.6681]
_cell_length_c [11.4243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ca4ZnAg3]
_chemical_formula_sum '[Ca4 Zn1 Ag3]'
_cell_volume [217.1397]
_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 0.0000 0.0000 0.3580 1.0
Ca Ca1 1 0.0000 0.5000 0.6421 1.0
Ca Ca2 1 0.5000 0.0000 0.8568 1.0
Ca Ca3 1 0.5000 0.5000 0.1438 1.0
Zn Zn4 1 0.5000 0.5000 0.4295 1.0
Ag Ag5 1 0.0000 0.0000 0.0745 1.0
Ag Ag6 1 0.0000 0.5000 0.9255 1.0
Ag Ag7 1 0.5000 0.0000 0.5698 1.0
] |
MP-20 | mp-555013 | Tl3CO3F | data_[Tl6C2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6287]
_cell_length_b [6.2497]
_cell_length_c [7.6453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8919]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl3CO3F]
_chemical_formula_sum '[Tl6 C2 O6 F2]'
_cell_volume [316.0135]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0845 0.7500 0.2493 1.0
Tl Tl1 2 0.2534 0.7500 0.8336 1.0
Tl Tl2 2 0.3343 0.2500 0.5831 1.0
C C3 2 0.3288 0.2500 0.1669 1.0
O O4 2 0.1703 0.2500 0.1899 1.0
O O5 2 0.3063 0.2500 0.9862 1.0
O O6 2 0.4903 0.7500 0.6752 1.0
F F7 2 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-1190030 | La3Sb4Au3 | data_[La12Sb16Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.2497]
_cell_length_b [10.2497]
_cell_length_c [10.2497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [La3Sb4Au3]
_chemical_formula_sum '[La12 Sb16 Au12]'
_cell_volume [1076.8030]
_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 12 0.0000 0.2500 0.8750 1.0
Sb Sb1 16 0.0860 0.5860 0.9140 1.0
Au Au2 12 0.0000 0.2500 0.3750 1.0
] |
MP-20 | mp-3603 | Ce3(BN2)2 | data_[Ce6B4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5135]
_cell_length_b [6.2189]
_cell_length_c [10.5638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ce3(BN2)2]
_chemical_formula_sum '[Ce6 B4 N8]'
_cell_volume [230.8191]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.5000 0.1970 1.0
Ce Ce1 2 0.0000 0.0000 0.0000 1.0
B B2 4 0.0000 0.1427 0.5000 1.0
N N3 8 0.0000 0.2616 0.3779 1.0
] |
MP-20 | mp-1222396 | Lu4CrS7 | data_[Lu8Cr2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.2551]
_cell_length_b [3.7192]
_cell_length_c [11.2054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Lu4CrS7]
_chemical_formula_sum '[Lu8 Cr2 S14]'
_cell_volume [493.0308]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.0007 0.0000 0.0053 1.0
Lu Lu1 2 0.1939 0.5000 0.8040 1.0
Lu Lu2 2 0.3057 0.0000 0.2029 1.0
Lu Lu3 2 0.3864 0.5000 0.5665 1.0
Cr Cr4 2 0.1146 0.0000 0.4234 1.0
S S5 2 0.0061 0.5000 0.4964 1.0
S S6 2 0.0365 0.0000 0.7847 1.0
S S7 2 0.1619 0.5000 0.0514 1.0
S S8 2 0.2325 0.5000 0.3535 1.0
S S9 2 0.2532 0.0000 0.6369 1.0
S S10 2 0.3405 0.0000 0.9479 1.0
S S11 2 0.4680 0.5000 0.2270 1.0
] |
MP-20 | mp-757163 | LiVF6 | data_[Li1V1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [4.9600]
_cell_length_b [4.9600]
_cell_length_c [4.6348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [LiVF6]
_chemical_formula_sum '[Li1 V1 F6]'
_cell_volume [98.7451]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.5000 1.0
V V1 1 0.3333 0.6667 0.0000 1.0
F F2 6 0.0445 0.3607 0.7703 1.0
] |
MP-20 | mp-1205511 | Rb2NiP2 | data_[Rb8Ni4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.7805]
_cell_length_b [14.0210]
_cell_length_c [5.8401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Rb2NiP2]
_chemical_formula_sum '[Rb8 Ni4 P8]'
_cell_volume [555.2115]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2116 0.7500 1.0
Rb Rb1 4 0.0000 0.4136 0.2500 1.0
Ni Ni2 4 0.0000 0.0000 0.0000 1.0
P P3 8 0.1609 0.0944 0.2500 1.0
] |
MP-20 | mvc-13940 | MgMoF6 | data_[Mg3Mo3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.3980]
_cell_length_b [5.3980]
_cell_length_c [14.0246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgMoF6]
_chemical_formula_sum '[Mg3 Mo3 F18]'
_cell_volume [353.9034]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 -0.0000 0.0000 0.5000 1.0
Mo Mo1 3 0.0000 0.0000 0.0000 1.0
F F2 18 0.0030 0.5893 0.7512 1.0
] |
MP-20 | mp-1226545 | CeSiGePd2 | data_[Ce2Si2Ge2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.2538]
_cell_length_b [4.2538]
_cell_length_c [10.1562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CeSiGePd2]
_chemical_formula_sum '[Ce2 Si2 Ge2 Pd4]'
_cell_volume [183.7762]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.9990 1.0
Si Si1 2 0.0000 0.0000 0.3760 1.0
Ge Ge2 2 0.0000 0.0000 0.6133 1.0
Pd Pd3 4 0.0000 0.5000 0.2558 1.0
] |
MP-20 | mp-761524 | MgCoO3 | data_[Mg6Co6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.9259]
_cell_length_b [4.9259]
_cell_length_c [13.6169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgCoO3]
_chemical_formula_sum '[Mg6 Co6 O18]'
_cell_volume [286.1413]
_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 6 0.0000 0.0000 0.3604 1.0
Co Co1 6 0.0000 0.0000 0.1604 1.0
O O2 18 0.0166 0.3806 0.4231 1.0
] |
MP-20 | mp-1244572 | MgV4O10 | data_[Mg2V8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [11.3343]
_cell_length_b [3.6651]
_cell_length_c [10.3310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [MgV4O10]
_chemical_formula_sum '[Mg2 V8 O20]'
_cell_volume [429.1641]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.5000 0.0000 0.8954 1.0
V V1 4 0.1491 0.0000 0.7904 1.0
V V2 4 0.3508 0.0000 0.2002 1.0
O O3 4 0.1322 0.0000 0.9443 1.0
O O4 4 0.1808 0.0000 0.2430 1.0
O O5 4 0.3271 0.0000 0.7633 1.0
O O6 4 0.3800 0.0000 0.0422 1.0
O O7 2 0.0000 0.0000 0.7255 1.0
O O8 2 0.5000 0.0000 0.3034 1.0
] |
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