material_id stringlengths 4 18 | formula_reduced stringlengths 1 17 ⌀ | CIF stringlengths 763 1.71k | condition_vector listlengths 1 3.09k | n_tokens int64 242 1.01k |
|---|---|---|---|---|
alex<agm003401201> | Ho2TmAu2 | data_[Ho4Tm2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tm 1.2500 1.7500 1.0950
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.1596]
_cell_length_b [8.1596]
_cell_length_c [3.7266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ho2TmAu2]
_chemical_formula_sum '[Ho4 Tm2 Au4]'
_cell_volume [248.1135]
_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 0.1628 0.3372 0.5000 1.0
Tm Tm1 2 0.0000 0.0000 0.0000 1.0
Au Au2 4 0.1344 0.6344 0.0000 1.0
] | [
[
1.089,
0.0508
],
[
1.686,
0.0598
],
[
1.7218,
0.0082
],
[
2.0072,
0.0186
],
[
2.178,
0.0654
],
[
2.2835,
0.1439
],
[
2.4099,
1
],
[
2.4351,
0.5068
],
[
2.7543,
0.0129
],
[
2.7764,
0.048
],
[
... | 373 |
alex<agm004637298> | Na3Mn(CrSe3)2 | data_[Na6Mn2Cr4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.8775
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5709]
_cell_length_b [11.3753]
_cell_length_c [7.1899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Mn(CrSe3)2]
_chemical_formula_sum '[Na6 Mn2 Cr4 Se12]'
_cell_volume [511.6391]
_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 0.1650 0.5000 1.0
Na Na1 2 0.0000 0.5000 0.5000 1.0
Mn Mn2 2 0.0000 0.0000 0.0000 1.0
Cr Cr3 4 0.0000 0.3334 0.0000 1.0
Se Se4 8 0.2358 0.1687 0.2004 1.0
Se Se5 4 0.2285 0.5000 0.2012 1.0
] | [
[
0.9179,
0.5793
],
[
1.8358,
0.043
],
[
1.9363,
0.0033
],
[
1.9377,
0.006
],
[
2.0082,
0.1589
],
[
2.0088,
0.0791
],
[
2.2691,
0.5025
],
[
2.2719,
1
],
[
2.4488,
0.037
],
[
2.4507,
0.0189
],
[
... | 508 |
alex<agm004478564> | Rb2BiHI6 | data_[Rb4Bi2H2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [9.4445]
_cell_length_b [9.4445]
_cell_length_c [10.0840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2BiHI6]
_chemical_formula_sum '[Rb4 Bi2 H2 I12]'
_cell_volume [899.4738]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1.0
Bi Bi1 2 0.0000 0.0000 0.0000 1.0
H H2 2 0.0000 0.0000 0.5000 1.0
I I3 8 0.2297 0.2297 0.0000 1.0
I I4 4 0.0000 0.0000 0.3125 1.0
] | [
[
0.9115,
0.2485
],
[
0.9408,
0.3539
],
[
1.2462,
0.1423
],
[
1.3306,
0.039
],
[
1.5615,
0.1151
],
[
1.6128,
0.0089
],
[
1.823,
0.7146
],
[
1.8817,
1
],
[
1.9841,
0.3572
],
[
2.0908,
0.0079
],
[
... | 472 |
alex<agm002236677> | KCoS2 | data_[K1Co1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5197]
_cell_length_b [3.5197]
_cell_length_c [6.9941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [KCoS2]
_chemical_formula_sum '[K1 Co1 S2]'
_cell_volume [75.0372]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1.0
Co Co1 1 0.0000 0.0000 0.0000 1.0
S S2 2 0.3333 0.6667 0.8419 1.0
] | [
[
0.8984,
0.6214
],
[
1.7967,
0.1963
],
[
2.0613,
0.3434
],
[
2.2486,
0.2613
],
[
2.6951,
0.0192
],
[
2.7344,
1
],
[
3.393,
0.0954
],
[
3.5703,
0.3562
],
[
3.5934,
0.0145
],
[
3.6816,
0.0794
],
[
... | 372 |
alex<agm004944610> | NdTl(BO3)2 | data_[Nd4Tl4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.5825]
_cell_length_b [9.6746]
_cell_length_c [6.4980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NdTl(BO3)2]
_chemical_formula_sum '[Nd4 Tl4 B8 O24]'
_cell_volume [514.2754]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.3838 0.2500 1.0
Tl Tl1 4 0.0000 0.0815 0.7500 1.0
B B2 8 0.2415 0.3381 0.7525 1.0
O O3 8 0.1037 0.1123 0.1272 1.0
O O4 8 0.1204 0.4208 0.6305 1.0
O O5 8 0.2289 0.1947 0.7489 1.0
] | [
[
1.0058,
0.0972
],
[
1.2989,
0.0777
],
[
1.5361,
0.4094
],
[
1.6481,
0.5651
],
[
2.0117,
0.1128
],
[
2.0289,
0.3624
],
[
2.0331,
0.531
],
[
2.0458,
0.0217
],
[
2.0943,
0.0213
],
[
2.1426,
0.0994
],... | 506 |
alex<agm005206749> | YErGaCo | data_[Y2Er2Ga2Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1969]
_cell_length_b [3.8841]
_cell_length_c [10.5450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [YErGaCo]
_chemical_formula_sum '[Y2 Er2 Ga2 Co2]'
_cell_volume [171.8955]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.8571 1.0
Er Er1 2 0.5000 0.0000 0.1411 1.0
Ga Ga2 2 0.5000 0.0000 0.4355 1.0
Co Co3 2 0.0000 0.0000 0.5663 1.0
] | [
[
1.1917,
0.1094
],
[
1.4971,
0.0763
],
[
1.7239,
0.076
],
[
1.9135,
0.2764
],
[
2.2832,
1
],
[
2.3834,
0.205
],
[
2.4108,
0.5048
],
[
2.8146,
0.2613
],
[
2.8379,
0.5285
],
[
2.9942,
0.2671
],
[
... | 434 |
alex<agm003336278> | Ca2Mg3Hg4 | data_[Ca8Mg12Hg16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.4242]
_cell_length_b [16.8539]
_cell_length_c [8.3917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca2Mg3Hg4]
_chemical_formula_sum '[Ca8 Mg12 Hg16]'
_cell_volume [908.5871]
_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 8 0.0000 0.1062 0.5902 1.0
Mg Mg1 8 0.2500 0.2257 0.2500 1.0
Mg Mg2 4 0.0000 0.0000 0.0000 1.0
Hg Hg3 8 0.0000 0.1767 0.9637 1.0
Hg Hg4 8 0.2500 0.0546 0.2500 1.0
] | [
[
0.7456,
0.0435
],
[
1.0567,
0.2261
],
[
1.2869,
0.2569
],
[
1.4912,
0.0031
],
[
1.6637,
0.7563
],
[
1.6686,
0.6488
],
[
1.6728,
0.6862
],
[
1.827,
0.0676
],
[
1.9561,
0.0044
],
[
2.0934,
0.4203
],... | 444 |
alex<agm004979795> | CrIn2GaS6 | data_[Cr4In8Ga4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2272]
_cell_length_b [11.1593]
_cell_length_c [6.4309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CrIn2GaS6]
_chemical_formula_sum '[Cr4 In8 Ga4 S24]'
_cell_volume [864.9335]
_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
[
Cr Cr0 4 0.0000 0.0835 0.2500 1.0
In In1 8 0.1833 0.4008 0.2918 1.0
Ga Ga2 4 0.0000 0.2520 0.7500 1.0
S S3 8 0.1028 0.0807 0.6106 1.0
S S4 8 0.1149 0.2202 0.0917 1.0
S S5 8 0.1324 0.3975 0.6462 1.0
] | [
[
0.7673,
0.0044
],
[
1.1261,
0.0084
],
[
1.182,
0.0228
],
[
1.3211,
0.0318
],
[
1.5002,
0.3903
],
[
1.5347,
0.1883
],
[
1.6622,
1
],
[
1.729,
0.2151
],
[
1.7678,
0.0071
],
[
1.7953,
0.4359
],
[
... | 505 |
alex<agm003129348> | BaTiO3 | data_[Ba8Ti8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1292]
_cell_length_b [11.0440]
_cell_length_c [6.2050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaTiO3]
_chemical_formula_sum '[Ba8 Ti8 O24]'
_cell_volume [742.5809]
_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
[
Ba Ba0 4 0.0000 0.0988 0.7500 1.0
Ba Ba1 4 0.0000 0.3195 0.2500 1.0
Ti Ti2 8 0.2102 0.4141 0.7617 1.0
O O3 8 0.1254 0.1081 0.1720 1.0
O O4 8 0.1332 0.2785 0.6651 1.0
O O5 8 0.1598 0.4781 0.0165 1.0
] | [
[
0.8123,
0.0424
],
[
1.1378,
0.003
],
[
1.1597,
0.3443
],
[
1.211,
0.0122
],
[
1.42,
0.0118
],
[
1.5415,
0.138
],
[
1.6247,
0.1136
],
[
1.7808,
1
],
[
1.8026,
0.054
],
[
1.8302,
0.1582
],
[
1... | 475 |
alex<agm003543210> | Pr3Sm3Tl | data_[Pr6Sm6Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.6732]
_cell_length_b [9.6732]
_cell_length_c [5.7113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Pr3Sm3Tl]
_chemical_formula_sum '[Pr6 Sm6 Tl2]'
_cell_volume [462.8187]
_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
[
Pr Pr0 6 0.1069 0.6291 0.7500 1.0
Sm Sm1 6 0.0632 0.8216 0.2500 1.0
Tl Tl2 2 0.3333 0.6667 0.2500 1.0
] | [
[
1.2991,
0.0133
],
[
1.3315,
0.0079
],
[
1.5001,
0.0093
],
[
1.9844,
0.2346
],
[
2.2003,
0.2436
],
[
2.2689,
1
],
[
2.5046,
0.0074
],
[
2.5551,
0.0051
],
[
2.6629,
0.0043
],
[
2.9195,
0.0037
],
[... | 374 |
alex<agm003438117> | DySc3Zn2 | data_[Dy1Sc3Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3666]
_cell_length_b [3.3666]
_cell_length_c [11.6801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [DySc3Zn2]
_chemical_formula_sum '[Dy1 Sc3 Zn2]'
_cell_volume [132.3817]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.5000 0.5000 0.5000 1.0
Sc Sc1 2 0.0000 0.0000 0.2864 1.0
Sc Sc2 1 0.0000 0.0000 0.0000 1.0
Zn Zn3 2 0.5000 0.5000 0.1436 1.0
] | [
[
0.5379,
0.1015
],
[
1.0759,
0.0989
],
[
1.6138,
0.1695
],
[
1.8663,
0.1893
],
[
1.9423,
0.1135
],
[
2.1518,
0.0415
],
[
2.1542,
0.2499
],
[
2.4673,
1
],
[
2.6394,
0.5131
],
[
2.6897,
0.0645
],
[... | 407 |
alex<agm001196704> | Pr2AlAg | data_[Pr2Al1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3575]
_cell_length_b [5.3575]
_cell_length_c [3.7501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr2AlAg]
_chemical_formula_sum '[Pr2 Al1 Ag1]'
_cell_volume [107.6388]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0000 0.5000 0.0000 1.0
Al Al1 1 0.5000 0.5000 0.5000 1.0
Ag Ag2 1 0.0000 0.0000 0.5000 1.0
] | [
[
1.1728,
0.1037
],
[
1.6586,
0.1306
],
[
1.6755,
0.0637
],
[
2.0451,
0.0554
],
[
2.3456,
0.4677
],
[
2.3575,
0.9223
],
[
2.6224,
0.0278
],
[
2.8825,
0.0608
],
[
3.112,
0.0329
],
[
3.3171,
0.1671
],... | 372 |
alex<agm001384275> | HfInIrPd | data_[Hf4In4Ir4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
In 1.7800 1.5500 0.9400
Ir 2.2000 1.3500 0.7650
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5612]
_cell_length_b [6.5612]
_cell_length_c [6.5612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HfInIrPd]
_chemical_formula_sum '[Hf4 In4 Ir4 Pd4]'
_cell_volume [282.4608]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.2500 0.2500 0.2500 1.0
In In1 4 0.2500 0.2500 0.7500 1.0
Ir Ir2 4 0.0000 0.0000 0.0000 1.0
Pd Pd3 4 0.0000 0.0000 0.5000 1.0
] | [
[
1.6586,
0.0384
],
[
2.7086,
0.5775
],
[
3.1761,
0.0215
],
[
3.8305,
0.0989
],
[
4.1742,
0.0095
],
[
4.6914,
0.2004
],
[
4.9759,
0.0073
],
[
5.4171,
0.064
],
[
5.6654,
0.0078
],
[
6.0565,
0.1003
],... | 434 |
alex<agm003191284> | Ba2PAu | data_[Ba6P3Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7134]
_cell_length_b [4.7134]
_cell_length_c [23.4638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2PAu]
_chemical_formula_sum '[Ba6 P3 Au3]'
_cell_volume [451.4396]
_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
[
Ba Ba0 6 0.0000 0.0000 0.2614 1.0
P P1 3 0.0000 0.0000 0.0000 1.0
Au Au2 3 -0.0000 -0.0000 0.5000 1.0
] | [
[
0.8033,
0.1024
],
[
1.5624,
0.2233
],
[
1.6298,
0.0066
],
[
1.8753,
1
],
[
2.0401,
0.2313
],
[
2.41,
0.0784
],
[
2.4255,
0.0036
],
[
2.6379,
0.3458
],
[
2.6661,
0.4013
],
[
2.7845,
0.0375
],
[
... | 376 |
alex<agm004858207> | Ho4SnPS2 | data_[Ho4Sn1P1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0044]
_cell_length_b [4.0209]
_cell_length_c [7.0701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ho4SnPS2]
_chemical_formula_sum '[Ho4 Sn1 P1 S2]'
_cell_volume [187.7228]
_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 2 0.2390 0.0000 0.7325 1.0
Ho Ho1 2 0.2514 0.5000 0.2612 1.0
Sn Sn2 1 0.5000 0.5000 0.0000 1.0
P P3 1 0.5000 0.0000 0.5000 1.0
S S4 1 0.0000 0.0000 0.0000 1.0
S S5 1 0.0000 0.5000 0.5000 1.0
] | [
[
0.9515,
0.0142
],
[
1.0935,
0.021
],
[
1.5467,
0.0106
],
[
1.5626,
0.0094
],
[
1.8065,
0.0051
],
[
1.8203,
0.0078
],
[
1.8249,
0.0155
],
[
1.8295,
0.0216
],
[
1.8853,
0.133
],
[
1.903,
0.1349
],
... | 502 |
alex<agm004112621> | LiZnAg | data_[Li2Zn2Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.2466]
_cell_length_b [3.2466]
_cell_length_c [8.8323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [LiZnAg]
_chemical_formula_sum '[Li2 Zn2 Ag2]'
_cell_volume [93.0963]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.6687 1.0
Zn Zn1 2 0.0000 0.0000 0.3281 1.0
Ag Ag2 2 0.0000 0.0000 0.0032 1.0
] | [
[
1.4228,
0.3435
],
[
2.0619,
0.6958
],
[
2.7369,
0.5877
],
[
2.8455,
0.0858
],
[
2.881,
1
],
[
3.0847,
0.1687
],
[
3.8706,
0.1904
],
[
3.9482,
0.1159
],
[
4.0493,
0.0507
],
[
4.1238,
0.063
],
[
... | 370 |
alex<agm004791534> | Ho4AgRuAu2 | data_[Ho12Ag3Ru3Au6]
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
Ru 2.2000 1.3000 0.6610
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0189]
_cell_length_b [5.0189]
_cell_length_c [24.5117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ho4AgRuAu2]
_chemical_formula_sum '[Ho12 Ag3 Ru3 Au6]'
_cell_volume [534.7173]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 6 0.0000 0.0000 0.1304 1.0
Ho Ho1 6 0.0000 0.0000 0.3814 1.0
Ag Ag2 3 0.0000 0.0000 0.0000 1.0
Ru Ru3 3 -0.0000 -0.0000 0.5000 1.0
Au Au4 6 0.0000 0.0000 0.2540 1.0
] | [
[
1.5338,
0.0629
],
[
1.538,
0.024
],
[
2.3042,
0.0313
],
[
2.307,
0.0133
],
[
2.5038,
1
],
[
2.509,
0.9374
],
[
2.9362,
0.0128
],
[
2.9384,
0.0292
],
[
2.9429,
0.0092
],
[
3.4027,
0.01
],
[
3... | 475 |
alex<agm001262152> | PrSF | data_[Pr1S1F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.1073]
_cell_length_b [4.1073]
_cell_length_c [3.9807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [PrSF]
_chemical_formula_sum '[Pr1 S1 F1]'
_cell_volume [58.1571]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.6667 0.3333 0.5000 1.0
S S1 1 0.3333 0.6667 0.0000 1.0
F F2 1 0.0000 0.0000 0.5000 1.0
] | [
[
1.5784,
0.3219
],
[
1.7664,
0.59
],
[
2.3689,
1
],
[
3.0595,
0.3643
],
[
3.1568,
0.1099
],
[
3.4427,
0.2272
],
[
3.5328,
0.0882
],
[
3.6174,
0.164
],
[
3.8694,
0.2232
],
[
4.3962,
0.2156
],
[
... | 371 |
alex<agm001134823> | Tb2HoAg | data_[Tb2Ho1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5759]
_cell_length_b [3.5759]
_cell_length_c [8.7940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tb2HoAg]
_chemical_formula_sum '[Tb2 Ho1 Ag1]'
_cell_volume [112.4522]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.0000 0.2167 1.0
Ho Ho1 1 0.5000 0.5000 0.5000 1.0
Ag Ag2 1 0.5000 0.5000 0.0000 1.0
] | [
[
0.7145,
0.0034
],
[
1.7571,
0.0046
],
[
1.8968,
0.0659
],
[
2.1435,
0.0502
],
[
2.2648,
1
],
[
2.4849,
0.4252
],
[
2.7716,
0.0324
],
[
2.858,
0.0963
],
[
3.2816,
0.0608
],
[
3.3549,
0.0039
],
[
... | 372 |
alex<agm003643655> | Tm5AgPd4 | data_[Tm5Ag1Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4390]
_cell_length_b [3.4390]
_cell_length_c [18.0083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tm5AgPd4]
_chemical_formula_sum '[Tm5 Ag1 Pd4]'
_cell_volume [212.9816]
_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 2 0.5000 0.5000 0.1091 1.0
Tm Tm1 2 0.5000 0.5000 0.3034 1.0
Tm Tm2 1 0.5000 0.5000 0.5000 1.0
Ag Ag3 1 0.0000 0.0000 0.0000 1.0
Pd Pd4 2 0.0000 0.0000 0.2034 1.0
Pd Pd5 2 0.0000 0.0000 0.4013 1.0
] | [
[
0.3489,
0.0055
],
[
1.7445,
0.0263
],
[
1.827,
0.052
],
[
2.2991,
0.0058
],
[
2.5261,
1
],
[
2.5838,
0.4806
],
[
2.7786,
0.0093
],
[
3.0501,
0.0032
],
[
3.1176,
0.0235
],
[
3.489,
0.0879
],
[
... | 473 |
alex<agm004601928> | Y3Ho(ErAs3)2 | data_[Y6Ho2Er4As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1151]
_cell_length_b [12.3205]
_cell_length_c [7.1137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3Ho(ErAs3)2]
_chemical_formula_sum '[Y6 Ho2 Er4 As12]'
_cell_volume [588.1236]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.1665 0.5000 1.0
Y Y1 2 0.0000 0.5000 0.5000 1.0
Ho Ho2 2 0.0000 0.0000 0.0000 1.0
Er Er3 4 0.0000 0.3333 0.0000 1.0
As As4 8 0.2494 0.1670 0.2474 1.0
As As5 4 0.2486 0.5000 0.2474 1.0
] | [
[
0.9365,
0.1163
],
[
1.7937,
0.0489
],
[
1.7938,
0.0245
],
[
1.8727,
0.043
],
[
1.8731,
0.0431
],
[
1.8739,
0.0859
],
[
2.1628,
1
],
[
2.164,
0.4993
],
[
2.3559,
0.0113
],
[
2.3579,
0.0225
],
[
... | 508 |
alex<agm005138431> | Mg2B2MoRh5 | data_[Mg4B4Mo2Rh10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.6689]
_cell_length_b [9.6689]
_cell_length_c [2.8851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mg2B2MoRh5]
_chemical_formula_sum '[Mg4 B4 Mo2 Rh10]'
_cell_volume [269.7182]
_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 4 0.1774 0.6774 0.0000 1.0
B B1 4 0.1210 0.3790 0.0000 1.0
Mo Mo2 2 0.0000 0.0000 0.0000 1.0
Rh Rh3 8 0.0714 0.2210 0.5000 1.0
Rh Rh4 2 0.0000 0.5000 0.5000 1.0
] | [
[
0.919,
0.0765
],
[
1.2997,
0.2543
],
[
1.4531,
0.3866
],
[
1.838,
0.0051
],
[
2.055,
0.0643
],
[
2.1778,
0.3947
],
[
2.343,
0.3707
],
[
2.3638,
0.1295
],
[
2.5361,
0.0058
],
[
2.5994,
0.2986
],
... | 472 |
alex<agm004614996> | Ba2Sr3PrTe6 | data_[Ba4Sr6Pr2Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.8519]
_cell_length_b [4.7681]
_cell_length_c [9.6263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Sr3PrTe6]
_chemical_formula_sum '[Ba4 Sr6 Pr2 Te12]'
_cell_volume [932.0025]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1655 0.0000 0.3326 1.0
Sr Sr1 4 0.1680 0.0000 0.8348 1.0
Sr Sr2 2 0.0000 0.5000 0.5000 1.0
Pr Pr3 2 0.0000 0.5000 0.0000 1.0
Te Te4 4 0.0039 0.0000 0.7626 1.0
Te Te5 4 0.1620 0.5000 0.0713 1.0
Te Te6 4 0.1630 0.5000 0.5925 1.0
] | [
[
0.6189,
0.0031
],
[
0.6703,
0.0058
],
[
0.8022,
0.0234
],
[
1.0104,
0.0031
],
[
1.5358,
0.0083
],
[
1.5414,
0.0176
],
[
1.6119,
0.0038
],
[
1.8549,
1
],
[
1.8566,
0.4968
],
[
2.0108,
0.0066
],
[... | 539 |
alex<agm004912491> | NdTl(SnCl4)2 | data_[Nd1Tl1Sn2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5271]
_cell_length_b [6.9454]
_cell_length_c [9.1190]
_cell_angle_alpha [86.8627]
_cell_angle_beta [87.7916]
_cell_angle_gamma [88.4965]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NdTl(SnCl4)2]
_chemical_formula_sum '[Nd1 Tl1 Sn2 Cl8]'
_cell_volume [412.3524]
_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
Tl Tl1 1 0.0000 0.0000 0.5000 1.0
Sn Sn2 2 0.4962 0.4888 0.7469 1.0
Cl Cl3 2 0.2206 0.8182 0.7824 1.0
Cl Cl4 2 0.2495 0.3205 0.9641 1.0
Cl Cl5 2 0.2542 0.8569 0.2175 1.0
Cl Cl6 2 0.2806 0.3618 0.5451 1.0
] | [
[
0.6905,
0.0054
],
[
0.9063,
0.0612
],
[
0.9636,
0.0537
],
[
1.1685,
0.0108
],
[
1.2062,
0.0184
],
[
1.3068,
1
],
[
1.3387,
0.936
],
[
1.3811,
0.0217
],
[
1.438,
0.0373
],
[
1.5004,
0.0101
],
[
... | 535 |
alex<agm003374025> | Zn5Cu5Au2 | data_[Zn10Cu10Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4956]
_cell_length_b [3.8314]
_cell_length_c [8.6018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn5Cu5Au2]
_chemical_formula_sum '[Zn10 Cu10 Au4]'
_cell_volume [337.4793]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1671 0.0000 0.4954 1.0
Zn Zn1 4 0.2471 0.0000 0.2382 1.0
Zn Zn2 2 0.0000 0.0000 0.0000 1.0
Cu Cu3 4 0.0883 0.5000 0.2508 1.0
Cu Cu4 4 0.1588 0.5000 0.0020 1.0
Cu Cu5 2 0.0000 0.5000 0.5000 1.0
Au Au6 4 0.0848 0.0000 0.7504 1.0
] | [
[
1.1242,
0.1682
],
[
1.2272,
0.0494
],
[
1.5383,
0.0225
],
[
1.6401,
0.1109
],
[
1.7509,
0.1475
],
[
1.7587,
0.0697
],
[
1.8113,
0.0485
],
[
2.0483,
0.0318
],
[
2.1941,
0.0667
],
[
2.2002,
0.0791
]... | 511 |
mp-20024 | LaCuSn | data_[La2Cu2Sn2]
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
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.6109]
_cell_length_b [4.6109]
_cell_length_c [8.2282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LaCuSn]
_chemical_formula_sum '[La2 Cu2 Sn2]'
_cell_volume [151.4971]
_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
Cu Cu1 2 0.3333 0.6667 0.2500 1.0
Sn Sn2 2 0.3333 0.6667 0.7500 1.0
] | [
[
1.5272,
0.022
],
[
1.5735,
0.038
],
[
1.749,
0.0646
],
[
2.1928,
1
],
[
2.7254,
0.5431
],
[
2.7792,
0.0202
],
[
3.0545,
0.129
],
[
3.1241,
0.0202
],
[
3.147,
0.0055
],
[
3.2383,
0.0135
],
[
... | 372 |
alex<agm003647601> | PrSc4Hg5 | data_[Pr1Sc4Hg5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sc 1.3600 1.6000 0.8850
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5757]
_cell_length_b [3.5757]
_cell_length_c [18.1763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrSc4Hg5]
_chemical_formula_sum '[Pr1 Sc4 Hg5]'
_cell_volume [232.3964]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.0000 0.0000 0.0000 1.0
Sc Sc1 2 0.0000 0.0000 0.2137 1.0
Sc Sc2 2 0.0000 0.0000 0.4048 1.0
Hg Hg3 2 0.5000 0.5000 0.1221 1.0
Hg Hg4 2 0.5000 0.5000 0.3092 1.0
Hg Hg5 1 0.5000 0.5000 0.5000 1.0
] | [
[
0.3457,
0.0103
],
[
1.7284,
0.1403
],
[
1.7572,
0.3725
],
[
1.7909,
0.0331
],
[
1.8883,
0.0418
],
[
2.0404,
0.0516
],
[
2.0741,
0.0538
],
[
2.236,
0.0789
],
[
2.4198,
0.0219
],
[
2.4648,
1
],
[
... | 473 |
alex<agm004917687> | MgAl4NiO8 | data_[Mg3Al12Ni3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7472]
_cell_length_b [5.7472]
_cell_length_c [14.1904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgAl4NiO8]
_chemical_formula_sum '[Mg3 Al12 Ni3 O24]'
_cell_volume [405.9164]
_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 0.3776 1.0
Al Al1 9 0.1711 0.3422 0.8326 1.0
Al Al2 3 0.0000 0.0000 0.6206 1.0
Ni Ni3 3 0.0000 0.0000 0.0016 1.0
O O4 9 0.0264 0.5132 0.7613 1.0
O O5 9 0.1723 0.3446 0.5749 1.0
O O6 3 0.0000 0.0000 0.2399 1.0
O O7 3 0.0000 0.0000 0.7542 1.0
] | [
[
1.3283,
0.0043
],
[
1.3378,
0.6418
],
[
1.542,
0.1929
],
[
2.175,
0.0132
],
[
2.1865,
0.4071
],
[
2.5485,
0.4669
],
[
2.5584,
1
],
[
2.5633,
0.0638
],
[
2.6756,
0.0113
],
[
3.084,
0.7745
],
[
... | 574 |
alex<agm004882206> | CsBe2HgF8 | data_[Cs2Be4Hg2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Be 1.5700 1.0500 0.5900
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1678]
_cell_length_b [5.6504]
_cell_length_c [8.8084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsBe2HgF8]
_chemical_formula_sum '[Cs2 Be4 Hg2 F16]'
_cell_volume [401.3151]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.5000 1.0
Be Be1 4 0.0995 0.5000 0.7970 1.0
Hg Hg2 2 0.0000 0.0000 0.0000 1.0
F F3 8 0.0091 0.2721 0.1942 1.0
F F4 4 0.1697 0.5000 0.6497 1.0
F F5 4 0.2293 0.5000 0.9542 1.0
] | [
[
0.7226,
0.3421
],
[
1.3578,
1
],
[
1.4451,
0.419
],
[
1.4786,
0.1423
],
[
1.5585,
0.5862
],
[
1.6099,
0.0054
],
[
1.8194,
0.0369
],
[
1.8902,
0.6723
],
[
1.949,
0.185
],
[
2.0716,
0.5818
],
[
... | 503 |
alex<agm003169254> | AlRe2Mo | data_[Al2Re4Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Re 1.9000 1.3500 0.7125
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.1516]
_cell_length_b [4.3199]
_cell_length_c [8.8008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [AlRe2Mo]
_chemical_formula_sum '[Al2 Re4 Mo2]'
_cell_volume [119.8208]
_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 0.4982 1.0
Re Re1 2 0.0000 0.0000 0.0005 1.0
Re Re2 2 0.0000 0.5000 0.7466 1.0
Mo Mo3 2 0.0000 0.5000 0.2547 1.0
] | [
[
1.4279,
0.0319
],
[
1.6202,
0.3106
],
[
2.1176,
0.1381
],
[
2.4678,
0.0158
],
[
2.589,
0.0695
],
[
2.8511,
1
],
[
2.8557,
0.2477
],
[
2.9089,
0.2359
],
[
2.9261,
0.076
],
[
3.2405,
0.0068
],
[
... | 404 |
alex<agm005088068> | NaCaCrF6 | data_[Na2Ca2Cr2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.6746]
_cell_length_b [5.6746]
_cell_length_c [9.3506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [NaCaCrF6]
_chemical_formula_sum '[Na2 Ca2 Cr2 F12]'
_cell_volume [260.7605]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1.0
Ca Ca1 2 0.3333 0.6667 0.7500 1.0
Cr Cr2 2 0.3333 0.6667 0.2500 1.0
F F3 12 0.0431 0.3788 0.1359 1.0
] | [
[
1.2785,
0.262
],
[
1.3439,
0.4931
],
[
1.4444,
0.1674
],
[
1.8549,
0.8944
],
[
2.2145,
0.2166
],
[
2.5904,
0.814
],
[
2.6439,
0.0043
],
[
2.8887,
0.2206
],
[
2.9764,
0.007
],
[
3.2561,
0.0161
],
... | 439 |
alex<agm004855299> | NdY(ErSc2)2 | data_[Nd1Y1Er2Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9407]
_cell_length_b [4.9407]
_cell_length_c [9.2953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NdY(ErSc2)2]
_chemical_formula_sum '[Nd1 Y1 Er2 Sc4]'
_cell_volume [226.9040]
_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 0.5000 1.0
Y Y1 1 0.5000 0.5000 0.0000 1.0
Er Er2 1 0.0000 0.0000 0.0000 1.0
Er Er3 1 0.5000 0.5000 0.5000 1.0
Sc Sc4 4 0.0000 0.5000 0.2491 1.0
] | [
[
0.676,
0.0186
],
[
1.2717,
0.01
],
[
1.3519,
0.2313
],
[
1.4402,
0.0472
],
[
1.7985,
0.2352
],
[
1.856,
0.0083
],
[
1.9213,
0.0079
],
[
2.2499,
1
],
[
2.3936,
0.0137
],
[
2.5434,
0.3535
],
[
... | 471 |
mp-1221886 | MnCd(GaSe2)4 | data_[Mn1Cd1Ga4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [5.7959]
_cell_length_b [5.7959]
_cell_length_c [10.9873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [MnCd(GaSe2)4]
_chemical_formula_sum '[Mn1 Cd1 Ga4 Se8]'
_cell_volume [369.0839]
_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 0.5000 0.5000 0.5000 1.0
Cd Cd1 1 0.0000 0.0000 0.0000 1.0
Ga Ga2 2 0.0000 0.5000 0.2520 1.0
Ga Ga3 1 0.0000 0.0000 0.5000 1.0
Ga Ga4 1 0.5000 0.5000 0.0000 1.0
Se Se5 4 0.2366 0.2480 0.6314 1.0
Se Se6 4 0.2576 0.7247 0.8600 1.0
] | [
[
0.5719,
0.0093
],
[
1.0841,
0.0043
],
[
1.1437,
0.0095
],
[
1.2257,
0.0677
],
[
1.5331,
0.0392
],
[
1.5759,
0.0095
],
[
1.6363,
0.0082
],
[
1.9127,
0.8944
],
[
2.0294,
0.0385
],
[
2.1682,
0.0137
]... | 537 |
alex<agm003736353> | RbPdCl4 | data_[Rb4Pd4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.1152]
_cell_length_b [18.6612]
_cell_length_c [7.0415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbPdCl4]
_chemical_formula_sum '[Rb4 Pd4 Cl16]'
_cell_volume [672.1588]
_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 0.3872 0.7500 1.0
Pd Pd1 4 0.0000 0.0928 0.7500 1.0
Cl Cl2 8 0.0000 0.1811 0.5209 1.0
Cl Cl3 4 0.0000 0.0000 0.0000 1.0
Cl Cl4 4 0.0000 0.4113 0.2500 1.0
] | [
[
0.6734,
0.4748
],
[
1.1179,
0.2722
],
[
1.2736,
0.2459
],
[
1.3468,
0.6407
],
[
1.5551,
0.8342
],
[
1.6156,
0.1812
],
[
1.7846,
0.2017
],
[
1.8235,
1
],
[
1.9074,
0.1498
],
[
2.0202,
0.0562
],
[... | 440 |
mp-946 | PrIr2 | data_[Pr8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7269]
_cell_length_b [7.7269]
_cell_length_c [7.7269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrIr2]
_chemical_formula_sum '[Pr8 Ir16]'
_cell_volume [461.3269]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.0000 0.0000 0.0000 1.0
Ir Ir1 16 0.1250 0.1250 0.6250 1.0
] | [
[
1.4084,
0.1621
],
[
2.3,
0.1878
],
[
2.697,
1
],
[
2.8169,
0.5029
],
[
3.2526,
0.0968
],
[
3.5445,
0.0423
],
[
3.9837,
0.0713
],
[
4.2253,
0.3302
],
[
4.5999,
0.3016
],
[
4.8107,
0.0318
],
[
... | 312 |
alex<agm004805471> | Li2MgHg4Bi | data_[Li6Mg3Hg12Bi3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9717]
_cell_length_b [4.9717]
_cell_length_c [25.8971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2MgHg4Bi]
_chemical_formula_sum '[Li6 Mg3 Hg12 Bi3]'
_cell_volume [554.3628]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.2518 1.0
Mg Mg1 3 -0.0000 -0.0000 0.5000 1.0
Hg Hg2 6 0.0000 0.0000 0.1326 1.0
Hg Hg3 6 0.0000 0.0000 0.3898 1.0
Bi Bi4 3 0.0000 0.0000 0.0000 1.0
] | [
[
0.7279,
0.0152
],
[
1.4557,
0.0187
],
[
1.4793,
0.0697
],
[
1.5379,
0.2159
],
[
1.7525,
0.6465
],
[
1.8977,
0.2403
],
[
2.1836,
0.003
],
[
2.2392,
0.3038
],
[
2.4284,
0.8455
],
[
2.5276,
1
],
[
... | 475 |
alex<agm004741436> | LaDy2HoEr2 | data_[La2Dy4Ho2Er4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Dy 1.2200 1.7500 1.1310
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.9352]
_cell_length_b [9.8183]
_cell_length_c [5.6358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [LaDy2HoEr2]
_chemical_formula_sum '[La2 Dy4 Ho2 Er4]'
_cell_volume [383.7490]
_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
Dy Dy1 4 0.2469 0.3336 0.0000 1.0
Ho Ho2 2 0.0000 0.5000 0.5000 1.0
Er Er3 4 0.2490 0.6671 0.0000 1.0
] | [
[
1.1092,
0.0051
],
[
1.812,
0.1155
],
[
2.2184,
0.434
],
[
2.2201,
1
],
[
2.2217,
0.8622
],
[
2.2297,
0.4942
],
[
2.8657,
0.1337
],
[
2.8732,
0.0663
],
[
3.1362,
0.1606
],
[
3.1453,
0.3201
],
[
... | 435 |
alex<agm004957091> | K2RbErF6 | data_[K4Rb2Er2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4581]
_cell_length_b [6.7749]
_cell_length_c [11.1659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2RbErF6]
_chemical_formula_sum '[K4 Rb2 Er2 F12]'
_cell_volume [405.0830]
_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 0.2787 0.5458 0.7678 1.0
Rb Rb1 2 0.5000 0.0000 0.0000 1.0
Er Er2 2 0.0000 0.0000 0.5000 1.0
F F3 4 0.0931 0.5843 0.2123 1.0
F F4 4 0.2417 0.2420 0.0894 1.0
F F5 4 0.3206 0.6601 0.0382 1.0
] | [
[
1.1492,
0.4791
],
[
1.1734,
0.1125
],
[
1.1994,
0.142
],
[
1.3443,
0.9135
],
[
1.3573,
0.4265
],
[
1.4956,
0.013
],
[
1.5161,
0.0104
],
[
1.6439,
0.0045
],
[
1.8548,
0.4601
],
[
1.8941,
1
],
[
... | 505 |
alex<agm003647216> | NaDy4Hg5 | data_[Na1Dy4Hg5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7094]
_cell_length_b [3.7094]
_cell_length_c [18.7730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaDy4Hg5]
_chemical_formula_sum '[Na1 Dy4 Hg5]'
_cell_volume [258.3037]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1.0
Dy Dy1 2 0.0000 0.0000 0.2005 1.0
Dy Dy2 2 0.0000 0.0000 0.3999 1.0
Hg Hg3 2 0.5000 0.5000 0.1085 1.0
Hg Hg4 2 0.5000 0.5000 0.3023 1.0
Hg Hg5 1 0.5000 0.5000 0.5000 1.0
] | [
[
0.3347,
0.1731
],
[
0.6694,
0.0513
],
[
1.0041,
0.0245
],
[
1.3388,
0.0149
],
[
1.6735,
0.0223
],
[
1.6939,
0.0477
],
[
1.7266,
0.0117
],
[
1.8213,
0.0078
],
[
1.9691,
0.0043
],
[
2.3811,
1
],
[... | 473 |
alex<agm003484590> | Li6MgTl2 | data_[Li12Mg2Tl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.4029]
_cell_length_b [8.5519]
_cell_length_c [4.6895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li6MgTl2]
_chemical_formula_sum '[Li12 Mg2 Tl4]'
_cell_volume [336.9892]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0104 0.8328 0.0000 1.0
Li Li1 4 0.1605 0.9369 0.5000 1.0
Li Li2 4 0.1816 0.6139 0.5000 1.0
Mg Mg3 2 0.0000 0.5000 0.0000 1.0
Tl Tl4 4 0.1558 0.2741 0.5000 1.0
] | [
[
1.0483,
0.0431
],
[
1.4694,
0.4313
],
[
1.4955,
0.0526
],
[
1.5281,
0.0088
],
[
1.5344,
0.2418
],
[
1.6487,
0.0494
],
[
1.6662,
0.655
],
[
1.7012,
1
],
[
2.0966,
0.0752
],
[
2.1245,
0.2947
],
[
... | 440 |
alex<agm004581990> | Na2In2PdO6 | data_[Na4In4Pd2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6115]
_cell_length_b [9.6090]
_cell_length_c [5.8412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7844]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2In2PdO6]
_chemical_formula_sum '[Na4 In4 Pd2 O12]'
_cell_volume [301.5454]
_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 0.1584 0.0000 1.0
In In1 4 0.0000 0.3359 0.5000 1.0
Pd Pd2 2 0.0000 0.0000 0.5000 1.0
O O3 8 0.2125 0.1588 0.6981 1.0
O O4 4 0.2467 0.0000 0.3018 1.0
] | [
[
1.1235,
1
],
[
1.3399,
0.0088
],
[
1.5162,
0.0099
],
[
1.9536,
0.0067
],
[
2.2471,
0.1606
],
[
2.2838,
0.1349
],
[
2.2838,
0.2474
],
[
2.339,
0.1322
],
[
2.3915,
0.2407
],
[
2.6156,
0.0045
],
[
... | 472 |
alex<agm005171684> | TbCeGa2Pd5 | data_[Tb1Ce1Ga2Pd5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ce 1.1200 1.8500 1.0800
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2413]
_cell_length_b [4.2413]
_cell_length_c [9.2572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TbCeGa2Pd5]
_chemical_formula_sum '[Tb1 Ce1 Ga2 Pd5]'
_cell_volume [166.5241]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.0000 1.0
Ce Ce1 1 0.0000 0.0000 0.5000 1.0
Ga Ga2 2 0.5000 0.5000 0.1341 1.0
Pd Pd3 4 0.0000 0.5000 0.2791 1.0
Pd Pd4 1 0.5000 0.5000 0.5000 1.0
] | [
[
0.6787,
0.0493
],
[
1.4814,
0.0047
],
[
1.6295,
0.0041
],
[
2.0093,
0.1198
],
[
2.0951,
0.0177
],
[
2.2023,
0.0168
],
[
2.4964,
1
],
[
2.5181,
0.0947
],
[
2.7149,
0.1066
],
[
2.9215,
0.1906
],
[... | 469 |
alex<agm004806962> | PrHo(MgTl2)2 | data_[Pr3Ho3Mg6Tl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.2966]
_cell_length_b [5.2966]
_cell_length_c [26.4395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PrHo(MgTl2)2]
_chemical_formula_sum '[Pr3 Ho3 Mg6 Tl12]'
_cell_volume [642.3558]
_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
[
Pr Pr0 3 0.0000 0.0000 0.0000 1.0
Ho Ho1 3 -0.0000 -0.0000 0.5000 1.0
Mg Mg2 6 0.0000 0.0000 0.2495 1.0
Tl Tl3 6 0.0000 0.0000 0.1269 1.0
Tl Tl4 6 0.0000 0.0000 0.3789 1.0
] | [
[
0.7129,
0.011
],
[
1.4259,
0.0441
],
[
1.4499,
0.178
],
[
1.6673,
0.3456
],
[
2.1388,
0.0036
],
[
2.3432,
1
],
[
2.3725,
0.9829
],
[
2.4773,
0.0037
],
[
2.743,
0.0453
],
[
2.768,
0.0474
],
[
... | 477 |
alex<agm005143805> | Ho2Be2AlRh5 | data_[Ho4Be4Al2Rh10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.6121]
_cell_length_b [9.6121]
_cell_length_c [3.2126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ho2Be2AlRh5]
_chemical_formula_sum '[Ho4 Be4 Al2 Rh10]'
_cell_volume [296.8184]
_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 0.1764 0.6764 0.0000 1.0
Be Be1 4 0.1226 0.3774 0.0000 1.0
Al Al2 2 0.0000 0.0000 0.0000 1.0
Rh Rh3 8 0.0665 0.2105 0.5000 1.0
Rh Rh4 2 0.0000 0.5000 0.5000 1.0
] | [
[
0.9244,
0.0674
],
[
1.3074,
0.1109
],
[
1.4617,
0.189
],
[
1.9558,
0.0544
],
[
2.0671,
0.014
],
[
2.1633,
0.0066
],
[
2.3525,
0.251
],
[
2.3569,
0.1134
],
[
2.4416,
0.9619
],
[
2.6147,
0.0276
],
... | 472 |
alex<agm003439119> | CaCe2Tl3 | data_[Ca1Ce2Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ce 1.1200 1.8500 1.0800
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5489]
_cell_length_b [3.5489]
_cell_length_c [12.9278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaCe2Tl3]
_chemical_formula_sum '[Ca1 Ce2 Tl3]'
_cell_volume [162.8170]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.5000 0.5000 1.0
Ce Ce1 2 0.5000 0.5000 0.1688 1.0
Tl Tl2 2 0.0000 0.0000 0.3361 1.0
Tl Tl3 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.486,
0.0717
],
[
0.972,
0.0188
],
[
1.4581,
0.0677
],
[
1.7705,
0.086
],
[
1.836,
0.0208
],
[
1.9441,
0.0052
],
[
2.0198,
0.022
],
[
2.2936,
1
],
[
2.4301,
0.0052
],
[
2.5038,
0.3934
],
[
... | 407 |
alex<agm002156601> | Li2YbGeO4 | data_[Li4Yb2Ge2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Yb 1.1000 1.7500 1.0840
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.1510]
_cell_length_b [5.1510]
_cell_length_c [6.5091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Li2YbGeO4]
_chemical_formula_sum '[Li4 Yb2 Ge2 O8]'
_cell_volume [172.7083]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.2500 1.0
Yb Yb1 2 0.0000 0.0000 0.0000 1.0
Ge Ge2 2 0.0000 0.0000 0.5000 1.0
O O3 8 0.2041 0.2041 0.6509 1.0
] | [
[
1.5555,
0.296
],
[
1.725,
1
],
[
1.9306,
0.2924
],
[
2.4396,
0.2762
],
[
2.589,
0.7953
],
[
2.8933,
0.1962
],
[
3.1111,
0.4334
],
[
3.1423,
0.0835
],
[
3.4501,
0.2181
],
[
3.7845,
0.054
],
[
... | 436 |
alex<agm005102529> | NaGe2Pt | data_[Na3Ge6Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2102]
_cell_length_b [4.2102]
_cell_length_c [16.2677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaGe2Pt]
_chemical_formula_sum '[Na3 Ge6 Pt3]'
_cell_volume [249.7307]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.5076 1.0
Ge Ge1 3 0.0000 0.0000 0.7204 1.0
Ge Ge2 3 0.0000 0.0000 0.9472 1.0
Pt Pt3 3 0.0000 0.0000 0.3248 1.0
] | [
[
1.1587,
1
],
[
1.766,
0.1385
],
[
1.8884,
0.5942
],
[
2.3144,
0.0488
],
[
2.3174,
0.0676
],
[
2.5882,
0.7825
],
[
2.9847,
0.5805
],
[
3.2017,
0.4329
],
[
3.2061,
0.0791
],
[
3.468,
0.0224
],
[
... | 407 |
alex<agm003319225> | Tl7(InPb)2 | data_[Tl14In4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2330]
_cell_length_b [9.6000]
_cell_length_c [8.0565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl7(InPb)2]
_chemical_formula_sum '[Tl14 In4 Pb4]'
_cell_volume [698.5172]
_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 8 0.1961 0.3010 0.1884 1.0
Tl Tl1 4 0.1684 0.0000 0.4476 1.0
Tl Tl2 2 0.0000 0.0000 0.0000 1.0
In In3 4 0.1148 0.5000 0.8520 1.0
Pb Pb4 4 0.0000 0.3206 0.5000 1.0
] | [
[
0.7973,
0.0582
],
[
0.9552,
0.0071
],
[
1.1478,
0.0131
],
[
1.309,
0.0037
],
[
1.3914,
0.0329
],
[
1.4528,
0.0195
],
[
1.5946,
0.0519
],
[
1.7303,
0.004
],
[
1.7415,
0.195
],
[
1.8859,
0.2688
],
... | 443 |
mp-10184 | MgSbPt | data_[Mg4Sb4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3560]
_cell_length_b [6.3560]
_cell_length_c [6.3560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgSbPt]
_chemical_formula_sum '[Mg4 Sb4 Pt4]'
_cell_volume [256.7702]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.5000 1.0
Sb Sb1 4 0.0000 0.0000 0.0000 1.0
Pt Pt2 4 0.2500 0.2500 0.7500 1.0
] | [
[
1.7122,
0.9877
],
[
1.9771,
0.0211
],
[
2.796,
1
],
[
3.2786,
0.499
],
[
3.4244,
0.0072
],
[
3.9542,
0.1692
],
[
4.309,
0.2068
],
[
4.4209,
0.0103
],
[
4.8429,
0.3433
],
[
5.1367,
0.1562
],
[
... | 371 |
alex<agm003634789> | LiCaCu2 | data_[Li2Ca2Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.2972]
_cell_length_b [6.3395]
_cell_length_c [5.4306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [LiCaCu2]
_chemical_formula_sum '[Li2 Ca2 Cu4]'
_cell_volume [147.9429]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.3205 1.0
Ca Ca1 2 0.0000 0.5000 0.1409 1.0
Cu Cu2 4 0.0000 0.2981 0.6213 1.0
] | [
[
1.157,
0.8221
],
[
1.7664,
0.6779
],
[
1.8645,
0.3138
],
[
1.9822,
0.1756
],
[
2.2952,
0.6217
],
[
2.5173,
0.3103
],
[
2.7214,
0.8857
],
[
2.7372,
1
],
[
2.9243,
0.455
],
[
3.0469,
0.0066
],
[
... | 371 |
alex<agm003368594> | Al2Bi5O12 | data_[Al4Bi10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5514]
_cell_length_b [6.0296]
_cell_length_c [7.1253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2Bi5O12]
_chemical_formula_sum '[Al4 Bi10 O24]'
_cell_volume [516.6120]
_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 4 0.0000 0.2368 0.0000 1.0
Bi Bi1 4 0.1804 0.5000 0.3473 1.0
Bi Bi2 4 0.1873 0.5000 0.8422 1.0
Bi Bi3 2 0.0000 0.0000 0.5000 1.0
O O4 8 0.1341 0.2383 0.5672 1.0
O O5 8 0.1587 0.2659 0.0811 1.0
O O6 4 0.0005 0.5000 0.8228 1.0
O O7 4 0.0006 0.0000 0.1815 1.0
] | [
[
0.9204,
0.0414
],
[
1.0451,
0.1264
],
[
1.1657,
0.0467
],
[
1.1781,
0.0232
],
[
1.3894,
0.0737
],
[
1.5754,
0.0649
],
[
1.5782,
0.0201
],
[
1.8823,
1
],
[
1.8876,
0.0667
],
[
2.0485,
0.8689
],
[... | 545 |
alex<agm004675921> | La3Be2AlPt9 | data_[La3Be2Al1Pt9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8879]
_cell_length_b [5.8879]
_cell_length_c [9.4723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [La3Be2AlPt9]
_chemical_formula_sum '[La3 Be2 Al1 Pt9]'
_cell_volume [284.3823]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3333 0.6667 0.3585 1.0
La La1 1 0.0000 0.0000 0.0000 1.0
Be Be2 2 0.3333 0.6667 0.8468 1.0
Al Al3 1 0.0000 0.0000 0.5000 1.0
Pt Pt4 6 0.1639 0.3278 0.6983 1.0
Pt Pt5 3 0.0000 0.5000 0.0000 1.0
] | [
[
0.6633,
0.0419
],
[
1.3266,
0.0224
],
[
1.3994,
0.044
],
[
1.8106,
0.0348
],
[
1.99,
0.5258
],
[
2.1343,
0.0055
],
[
2.235,
0.0105
],
[
2.3406,
0.048
],
[
2.513,
0.0226
],
[
2.5522,
1
],
[
2... | 504 |
alex<agm001335412> | LiErSnIr | data_[Li4Er4Sn4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
Sn 1.9600 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6655]
_cell_length_b [6.6655]
_cell_length_c [6.6655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiErSnIr]
_chemical_formula_sum '[Li4 Er4 Sn4 Ir4]'
_cell_volume [296.1394]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1.0
Er Er1 4 0.2500 0.2500 0.7500 1.0
Sn Sn2 4 0.2500 0.2500 0.2500 1.0
Ir Ir3 4 0.0000 0.0000 0.0000 1.0
] | [
[
1.6327,
0.3708
],
[
1.8853,
0.0474
],
[
2.6662,
1
],
[
3.1264,
0.1935
],
[
3.2654,
0.0137
],
[
3.7706,
0.1755
],
[
4.1089,
0.0813
],
[
4.2156,
0.0184
],
[
4.618,
0.3611
],
[
4.8981,
0.0605
],
[
... | 434 |
alex<agm003160103> | TaWC | data_[Ta1W1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.0980]
_cell_length_b [3.0980]
_cell_length_c [4.8057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TaWC]
_chemical_formula_sum '[Ta1 W1 C1]'
_cell_volume [39.9436]
_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
[
Ta Ta0 1 0.6667 0.3333 0.7450 1.0
W W1 1 0.3333 0.6667 0.2493 1.0
C C2 1 0.0000 0.0000 0.0056 1.0
] | [
[
2.3419,
0.2141
],
[
2.6149,
0.2249
],
[
2.6821,
1
],
[
3.5103,
0.1639
],
[
4.0563,
0.1952
],
[
4.5683,
0.1883
],
[
4.6838,
0.0266
],
[
4.8261,
0.2012
],
[
4.8629,
0.1538
],
[
5.2298,
0.0283
],
[... | 371 |
alex<agm003677595> | Er5ScTl6 | data_[Er10Sc2Tl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.1035]
_cell_length_b [8.1937]
_cell_length_c [15.1580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Er5ScTl6]
_chemical_formula_sum '[Er10 Sc2 Tl12]'
_cell_volume [633.8538]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0000 0.3326 1.0
Er Er1 4 0.0000 0.5000 0.3361 1.0
Er Er2 2 0.0000 0.5000 0.0000 1.0
Sc Sc3 2 0.0000 0.0000 0.0000 1.0
Tl Tl4 8 0.0000 0.2483 0.8348 1.0
Tl Tl5 4 0.0000 0.2530 0.5000 1.0
] | [
[
0.829,
0.0063
],
[
0.8717,
0.0119
],
[
1.2991,
0.0067
],
[
1.4504,
0.0054
],
[
1.461,
0.0054
],
[
1.5337,
0.0169
],
[
1.6581,
0.0035
],
[
1.6706,
0.0113
],
[
1.7434,
0.0038
],
[
1.7499,
0.0249
],
... | 476 |
alex<agm002381457> | Sc3Rh2Pb3 | data_[Sc3Rh2Pb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Rh 2.2800 1.3500 0.7450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.6837]
_cell_length_b [7.6837]
_cell_length_c [3.3348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Sc3Rh2Pb3]
_chemical_formula_sum '[Sc3 Rh2 Pb3]'
_cell_volume [170.5091]
_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
[
Sc Sc0 3 0.0000 0.4097 0.5000 1.0
Rh Rh1 2 0.3333 0.6667 0.0000 1.0
Pb Pb2 3 0.0000 0.7499 0.0000 1.0
] | [
[
0.9442,
0.0553
],
[
1.6355,
0.4632
],
[
1.8841,
0.5093
],
[
1.8885,
0.164
],
[
2.1075,
0.0804
],
[
2.4949,
0.7776
],
[
2.4982,
1
],
[
2.6676,
0.3924
],
[
2.8327,
0.2386
],
[
3.129,
0.682
],
[
... | 375 |
alex<agm004980095> | LiMg2TlCl6 | data_[Li4Mg8Tl4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4355]
_cell_length_b [13.4286]
_cell_length_c [7.5668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMg2TlCl6]
_chemical_formula_sum '[Li4 Mg8 Tl4 Cl24]'
_cell_volume [1270.3245]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2047 0.7500 1.0
Mg Mg1 8 0.1889 0.4220 0.1822 1.0
Tl Tl2 4 0.0000 0.1211 0.2500 1.0
Cl Cl3 8 0.1092 0.2715 0.0483 1.0
Cl Cl4 8 0.1224 0.0840 0.6940 1.0
Cl Cl5 8 0.1385 0.4478 0.4526 1.0
] | [
[
0.6867,
1
],
[
0.9358,
0.0693
],
[
0.9692,
0.3814
],
[
1.0052,
0.4491
],
[
1.2635,
0.5111
],
[
1.2931,
0.0845
],
[
1.3733,
0.0258
],
[
1.4231,
0.7803
],
[
1.4909,
0.2516
],
[
1.5175,
0.0774
],
[... | 507 |
alex<agm004766444> | K2RbMoS4 | data_[K4Rb2Mo2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.2188]
_cell_length_b [8.2188]
_cell_length_c [8.0978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [K2RbMoS4]
_chemical_formula_sum '[K4 Rb2 Mo2 S8]'
_cell_volume [546.9893]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1.0
K K1 2 0.0000 0.5000 0.2500 1.0
Rb Rb2 2 0.0000 0.5000 0.7500 1.0
Mo Mo3 2 0.0000 0.0000 0.5000 1.0
S S4 8 0.1519 0.8340 0.3413 1.0
] | [
[
1.0812,
0.0811
],
[
1.0893,
0.5969
],
[
1.529,
0.5346
],
[
1.5518,
0.0124
],
[
1.8773,
0.3448
],
[
1.8913,
1
],
[
2.1623,
0.4107
],
[
2.1785,
0.0123
],
[
2.4175,
0.0264
],
[
2.4212,
0.0149
],
[
... | 468 |
alex<agm001619520> | TaHRuRh2 | data_[Ta1H1Ru1Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9166]
_cell_length_b [3.9166]
_cell_length_c [4.0101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TaHRuRh2]
_chemical_formula_sum '[Ta1 H1 Ru1 Rh2]'
_cell_volume [61.5161]
_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
[
Ta Ta0 1 0.5000 0.5000 0.5000 1.0
H H1 1 0.0000 0.0000 0.0000 1.0
Ru Ru2 1 0.0000 0.0000 0.5000 1.0
Rh Rh3 2 0.0000 0.5000 0.0000 1.0
] | [
[
1.5668,
0.02
],
[
1.6042,
0.0438
],
[
2.2424,
0.0427
],
[
2.2687,
0.0181
],
[
2.7572,
1
],
[
3.1336,
0.1719
],
[
3.2085,
0.3196
],
[
3.5204,
0.0115
],
[
3.5706,
0.0096
],
[
3.5872,
0.0109
],
[
... | 434 |
alex<agm004762751> | ScTl2InTe4 | data_[Sc2Tl4In2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.7306]
_cell_length_b [8.7306]
_cell_length_c [7.2038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [ScTl2InTe4]
_chemical_formula_sum '[Sc2 Tl4 In2 Te8]'
_cell_volume [549.0935]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.0000 0.0000 1.0
Tl Tl1 4 0.0000 0.5000 0.0000 1.0
In In2 2 0.0000 0.0000 0.5000 1.0
Te Te3 8 0.1773 0.1773 0.7530 1.0
] | [
[
1.0178,
0.0789
],
[
1.1308,
0.0319
],
[
1.4393,
0.1363
],
[
1.8304,
0.6106
],
[
2.0196,
0.1985
],
[
2.0355,
0.4941
],
[
2.2616,
1
],
[
2.2758,
0.2669
],
[
2.3285,
0.0082
],
[
2.6808,
0.1183
],
[... | 436 |
alex<agm003307006> | Na2Sn3Pb2 | data_[Na4Sn6Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9860]
_cell_length_b [4.9470]
_cell_length_c [7.4332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Sn3Pb2]
_chemical_formula_sum '[Na4 Sn6 Pb4]'
_cell_volume [403.0056]
_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 0.0850 0.0000 0.7158 1.0
Sn Sn1 4 0.1269 0.5000 0.4141 1.0
Sn Sn2 2 0.0000 0.5000 0.0000 1.0
Pb Pb3 4 0.2062 0.0000 0.1674 1.0
] | [
[
0.8473,
0.0783
],
[
1.1466,
0.1629
],
[
1.3777,
0.1194
],
[
1.3935,
0.0946
],
[
1.4721,
0.2194
],
[
1.6101,
0.3083
],
[
1.6514,
0.0809
],
[
1.9793,
0.0725
],
[
2.1108,
0.0735
],
[
2.138,
0.1046
],... | 407 |
alex<agm002142863> | MnCl3 | data_[Mn6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.2098]
_cell_length_b [6.2098]
_cell_length_c [19.1704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MnCl3]
_chemical_formula_sum '[Mn6 Cl18]'
_cell_volume [640.2012]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 6 0.0000 0.0000 0.3335 1.0
Cl Cl1 18 0.0001 0.6298 0.9290 1.0
] | [
[
0.9833,
0.9791
],
[
1.2134,
0.4397
],
[
1.3397,
0.2827
],
[
1.7561,
0.0673
],
[
1.9665,
0.0454
],
[
2.0126,
0.0282
],
[
2.2499,
1
],
[
2.5746,
0.0084
],
[
2.6793,
0.0387
],
[
2.8218,
0.6321
],
[... | 314 |
alex<agm004618364> | LiTm2Zr3N6 | data_[Li2Tm4Zr6N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tm 1.2500 1.7500 1.0950
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2775]
_cell_length_b [3.2866]
_cell_length_c [6.6326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiTm2Zr3N6]
_chemical_formula_sum '[Li2 Tm4 Zr6 N12]'
_cell_volume [301.9126]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.0000 1.0
Tm Tm1 4 0.1628 0.0000 0.3238 1.0
Zr Zr2 4 0.1607 0.0000 0.8373 1.0
Zr Zr3 2 0.0000 0.5000 0.5000 1.0
N N4 4 0.0038 0.0000 0.7318 1.0
N N5 4 0.1641 0.5000 0.5889 1.0
N N6 4 0.1706 0.5000 0.0770 1.0
] | [
[
0.9073,
0.2679
],
[
0.9766,
0.2538
],
[
1.1604,
0.0166
],
[
1.4857,
0.1674
],
[
1.8146,
0.1325
],
[
1.8401,
0.0963
],
[
1.9435,
0.0638
],
[
1.9531,
0.085
],
[
1.9648,
0.1483
],
[
2.1446,
0.1248
],... | 539 |
alex<agm003429805> | KRb2Cl3 | data_[K2Rb4Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6484]
_cell_length_b [6.5920]
_cell_length_c [13.9645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [KRb2Cl3]
_chemical_formula_sum '[K2 Rb4 Cl6]'
_cell_volume [427.9061]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.3321 1.0
K K1 2 0.0000 0.0000 0.0000 1.0
Cl Cl2 4 0.0000 0.5000 0.3408 1.0
Cl Cl3 2 0.0000 0.5000 0.0000 1.0
] | [
[
0.8999,
0.0425
],
[
1.054,
0.0604
],
[
1.4246,
0.0416
],
[
1.6524,
0.1438
],
[
1.6539,
0.1415
],
[
1.7998,
0.0146
],
[
1.8829,
0.0561
],
[
1.9063,
0.5053
],
[
1.9102,
1
],
[
2.108,
0.0126
],
[
... | 406 |
alex<agm004762830> | K2InBiTe4 | data_[K4In2Bi2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.8209]
_cell_length_b [8.8209]
_cell_length_c [7.6899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [K2InBiTe4]
_chemical_formula_sum '[K4 In2 Bi2 Te8]'
_cell_volume [598.3318]
_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 0.0000 0.5000 0.0000 1.0
In In1 2 0.0000 0.0000 0.5000 1.0
Bi Bi2 2 0.0000 0.0000 0.0000 1.0
Te Te3 8 0.1814 0.1814 0.7309 1.0
] | [
[
1.0074,
0.6267
],
[
1.084,
0.0366
],
[
1.4246,
0.0185
],
[
1.6341,
0.006
],
[
1.7901,
0.8064
],
[
1.9197,
0.0886
],
[
2.0147,
0.4458
],
[
2.1679,
1
],
[
2.2525,
0.0031
],
[
2.2878,
0.0358
],
[
... | 436 |
alex<agm003312950> | Nd2Sm3Al2 | data_[Nd6Sm9Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4081]
_cell_length_b [5.4081]
_cell_length_c [24.2277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd2Sm3Al2]
_chemical_formula_sum '[Nd6 Sm9 Al6]'
_cell_volume [613.6669]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 6 0.0000 0.0000 0.0860 1.0
Sm Sm1 6 0.0000 0.0000 0.3473 1.0
Sm Sm2 3 -0.0000 -0.0000 0.5000 1.0
Al Al3 6 0.0000 0.0000 0.2199 1.0
] | [
[
0.778,
0.0609
],
[
1.3664,
0.0239
],
[
1.4383,
0.0924
],
[
1.556,
0.014
],
[
1.6958,
0.1456
],
[
1.8658,
0.4372
],
[
2.2573,
0.8586
],
[
2.3236,
1
],
[
2.3341,
0.0132
],
[
2.4504,
0.0251
],
[
... | 411 |
alex<agm001036304> | LiGaNi | data_[Li4Ga4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7280]
_cell_length_b [3.7184]
_cell_length_c [5.3594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiGaNi]
_chemical_formula_sum '[Li4 Ga4 Ni4]'
_cell_volume [151.0694]
_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 0.1767 0.5000 0.5899 1.0
Ga Ga1 4 0.0170 0.0000 0.7678 1.0
Ni Ni2 4 0.1597 0.5000 0.0836 1.0
] | [
[
1.1952,
0.9129
],
[
1.6577,
0.1887
],
[
1.8821,
0.2071
],
[
2.1414,
0.336
],
[
2.224,
0.0344
],
[
2.3142,
0.0153
],
[
2.3903,
0.0595
],
[
2.6309,
0.0373
],
[
2.9131,
1
],
[
3.0063,
0.8593
],
[
... | 371 |
alex<agm001265777> | EuHI | data_[Eu1H1I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.1698]
_cell_length_b [4.1698]
_cell_length_c [4.8061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [EuHI]
_chemical_formula_sum '[Eu1 H1 I1]'
_cell_volume [72.3691]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 1 0.0000 0.0000 0.5000 1.0
H H1 1 0.3333 0.6667 0.5000 1.0
I I2 1 0.6667 0.3333 0.0000 1.0
] | [
[
1.3073,
0.0071
],
[
1.7399,
0.2966
],
[
2.1764,
1
],
[
2.6147,
0.1343
],
[
3.0137,
0.2642
],
[
3.1407,
0.1172
],
[
3.285,
0.0046
],
[
3.4799,
0.0425
],
[
3.7173,
0.2029
],
[
3.9898,
0.2148
],
[
... | 371 |
alex<agm003712617> | TbGa3Pd | data_[Tb4Ga12Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3116]
_cell_length_b [4.2630]
_cell_length_c [10.8198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbGa3Pd]
_chemical_formula_sum '[Tb4 Ga12 Pd4]'
_cell_volume [383.3710]
_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 0.1950 0.2500 0.9842 1.0
Ga Ga1 4 0.0726 0.2500 0.4054 1.0
Ga Ga2 4 0.1088 0.7500 0.1832 1.0
Ga Ga3 4 0.1325 0.7500 0.7900 1.0
Pd Pd4 4 0.0931 0.2500 0.6455 1.0
] | [
[
0.9533,
0.03
],
[
1.1614,
0.029
],
[
1.5119,
0.0064
],
[
1.5842,
0.059
],
[
1.6196,
0.0668
],
[
1.7553,
0.0726
],
[
1.8991,
0.0419
],
[
1.9065,
0.1554
],
[
2.1114,
0.112
],
[
2.1898,
0.0044
],
[... | 440 |
alex<agm004559544> | Na2Li2CeSe4 | data_[Na4Li4Ce2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3848]
_cell_length_b [4.2179]
_cell_length_c [7.6555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Li2CeSe4]
_chemical_formula_sum '[Na4 Li4 Ce2 Se8]'
_cell_volume [444.2000]
_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 0.1510 0.0000 0.5438 1.0
Li Li1 4 0.1806 0.5000 0.9826 1.0
Ce Ce2 2 0.0000 0.0000 0.0000 1.0
Se Se3 4 0.0005 0.5000 0.2558 1.0
Se Se4 4 0.2102 0.0000 0.1954 1.0
] | [
[
0.9135,
0.4751
],
[
0.9179,
0.5914
],
[
0.9624,
0.5487
],
[
1.5581,
0.0276
],
[
1.5582,
0.009
],
[
1.6367,
0.0464
],
[
1.644,
0.1303
],
[
1.7014,
0.8479
],
[
1.827,
0.613
],
[
1.8358,
0.0434
],
... | 471 |
alex<agm003198375> | Zn2Ni | data_[Zn2Ni1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.1856]
_cell_length_b [4.1856]
_cell_length_c [2.6127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zn2Ni]
_chemical_formula_sum '[Zn2 Ni1]'
_cell_volume [45.7708]
_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 2 0.0000 0.5000 0.0000 1.0
Ni Ni1 1 0.0000 0.0000 0.5000 1.0
] | [
[
1.5012,
0.4061
],
[
2.123,
0.2334
],
[
2.4049,
0.0832
],
[
2.835,
0.1441
],
[
3.0023,
0.6177
],
[
3.2079,
1
],
[
3.3567,
0.0836
],
[
3.8467,
0.0775
],
[
4.1293,
0.0808
],
[
4.2459,
0.1898
],
[
... | 308 |
alex<agm005207748> | CaHoGaPd | data_[Ca2Ho2Ga2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.4283]
_cell_length_b [3.8459]
_cell_length_c [11.1737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaHoGaPd]
_chemical_formula_sum '[Ca2 Ho2 Ga2 Pd2]'
_cell_volume [190.2976]
_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 0.1467 1.0
Ho Ho1 2 0.5000 0.0000 0.8578 1.0
Ga Ga2 2 0.5000 0.0000 0.5698 1.0
Pd Pd3 2 0.0000 0.0000 0.4257 1.0
] | [
[
1.1246,
0.5032
],
[
1.4189,
0.0763
],
[
1.7278,
0.0955
],
[
1.8105,
0.0599
],
[
2.2357,
1
],
[
2.2493,
0.1874
],
[
2.3484,
0.3135
],
[
2.6594,
0.3527
],
[
2.7437,
0.6655
],
[
2.8377,
0.2737
],
[... | 434 |
alex<agm001102891> | Dy3SbC | data_[Dy3Sb1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.8724]
_cell_length_b [4.8724]
_cell_length_c [4.8724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Dy3SbC]
_chemical_formula_sum '[Dy3 Sb1 C1]'
_cell_volume [115.6712]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 3 0.0000 0.0000 0.5000 1.0
Sb Sb1 1 0.5000 0.5000 0.5000 1.0
C C2 1 0.0000 0.0000 0.0000 1.0
] | [
[
1.2895,
0.022
],
[
1.8237,
0.0051
],
[
2.2336,
1
],
[
2.5791,
0.5411
],
[
2.8835,
0.0102
],
[
3.1587,
0.003
],
[
3.6474,
0.3768
],
[
3.8686,
0.0051
],
[
4.277,
0.4209
],
[
4.4671,
0.1276
],
[
... | 372 |
alex<agm002142833> | KPbCl3 | data_[K1Pb1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.7988]
_cell_length_b [5.6245]
_cell_length_c [5.8020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [KPbCl3]
_chemical_formula_sum '[K1 Pb1 Cl3]'
_cell_volume [187.7646]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.8640 0.0000 0.0847 1.0
Pb Pb1 1 0.5180 0.5000 0.4957 1.0
Cl Cl2 1 0.0388 0.5000 0.3988 1.0
Cl Cl3 1 0.5253 0.5000 0.9883 1.0
Cl Cl4 1 0.6139 0.0000 0.5425 1.0
] | [
[
1.0914,
0.8341
],
[
1.092,
1
],
[
1.1171,
0.788
],
[
1.4448,
0.3787
],
[
1.5618,
0.707
],
[
1.5622,
0.7753
],
[
1.6371,
0.3176
],
[
1.8263,
0.1262
],
[
1.9819,
0.0531
],
[
2.1828,
0.3638
],
[
... | 436 |
alex<agm002169213> | HgAuO2 | data_[Hg4Au4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.6212]
_cell_length_b [12.1976]
_cell_length_c [3.1694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [HgAuO2]
_chemical_formula_sum '[Hg4 Au4 O8]'
_cell_volume [255.9679]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.2500 0.2500 0.5000 1.0
Au Au1 2 0.0000 0.0000 0.0000 1.0
Au Au2 2 0.0000 0.5000 0.0000 1.0
O O3 4 0.0000 0.1695 0.0000 1.0
O O4 4 0.0000 0.3930 0.5000 1.0
] | [
[
1.8979,
0.0051
],
[
2.0605,
0.5135
],
[
2.1595,
1
],
[
2.2342,
0.8796
],
[
2.2574,
0.0054
],
[
2.6868,
0.0038
],
[
2.7445,
0.5352
],
[
3.4319,
0.5677
],
[
3.6269,
0.2366
],
[
3.6719,
0.2475
],
[... | 438 |
alex<agm004648261> | Ca3La(CeAs3)2 | data_[Ca6La2Ce4As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4697]
_cell_length_b [12.9409]
_cell_length_c [7.2629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3La(CeAs3)2]
_chemical_formula_sum '[Ca6 La2 Ce4 As12]'
_cell_volume [659.0773]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1640 0.5000 1.0
Ca Ca1 2 0.0000 0.5000 0.5000 1.0
La La2 2 0.0000 0.0000 0.0000 1.0
Ce Ce3 4 0.0000 0.3333 0.0000 1.0
As As4 8 0.2485 0.3281 0.7617 1.0
As As5 4 0.2358 0.5000 0.2385 1.0
] | [
[
0.9215,
0.3392
],
[
1.7096,
0.0611
],
[
1.7101,
0.1231
],
[
1.7902,
0.0095
],
[
1.7921,
0.0047
],
[
1.8431,
0.0047
],
[
2.0814,
0.5016
],
[
2.0839,
1
],
[
2.2767,
0.0414
],
[
2.2801,
0.0208
],
[... | 508 |
alex<agm001939834> | BaNiSn2 | data_[Ba3Ni3Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4354]
_cell_length_b [4.4354]
_cell_length_c [19.6373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaNiSn2]
_chemical_formula_sum '[Ba3 Ni3 Sn6]'
_cell_volume [334.5680]
_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
[
Ba Ba0 3 -0.0000 -0.0000 0.5000 1.0
Ni Ni1 3 0.0000 0.0000 0.0000 1.0
Sn Sn2 6 0.0000 0.0000 0.2895 1.0
] | [
[
0.9599,
0.1826
],
[
1.6667,
0.2506
],
[
1.9198,
0.1184
],
[
2.0769,
1
],
[
2.288,
0.6182
],
[
2.7735,
0.1262
],
[
2.8332,
0.7487
],
[
2.8797,
0.0825
],
[
2.9914,
0.0655
],
[
3.0377,
0.0294
],
[
... | 376 |
alex<agm003649507> | SmHo5Mg4 | data_[Sm1Ho5Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7369]
_cell_length_b [3.7369]
_cell_length_c [20.0759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SmHo5Mg4]
_chemical_formula_sum '[Sm1 Ho5 Mg4]'
_cell_volume [280.3428]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 1 0.0000 0.0000 0.0000 1.0
Ho Ho1 2 0.5000 0.5000 0.1206 1.0
Ho Ho2 2 0.5000 0.5000 0.3114 1.0
Ho Ho3 1 0.5000 0.5000 0.5000 1.0
Mg Mg4 2 0.0000 0.0000 0.2168 1.0
Mg Mg5 2 0.0000 0.0000 0.4050 1.0
] | [
[
0.313,
0.0971
],
[
0.6259,
0.0242
],
[
0.9389,
0.0069
],
[
1.5649,
0.1618
],
[
1.6814,
0.3684
],
[
1.7103,
0.0626
],
[
1.7941,
0.0608
],
[
1.8778,
0.0772
],
[
1.9258,
0.0711
],
[
2.0963,
0.12
],
... | 473 |
alex<agm004647926> | Dy2Tm(ScAs2)3 | data_[Dy4Tm2Sc6As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tm 1.2500 1.7500 1.0950
Sc 1.3600 1.6000 0.8850
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9261]
_cell_length_b [11.9958]
_cell_length_c [6.9078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Dy2Tm(ScAs2)3]
_chemical_formula_sum '[Dy4 Tm2 Sc6 As12]'
_cell_volume [541.2963]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.3335 0.0000 1.0
Tm Tm1 2 0.0000 0.0000 0.0000 1.0
Sc Sc2 4 0.0000 0.1673 0.5000 1.0
Sc Sc3 2 0.0000 0.5000 0.5000 1.0
As As4 8 0.2465 0.3343 0.7362 1.0
As As5 4 0.2432 0.0000 0.7358 1.0
] | [
[
0.9644,
0.285
],
[
1.8424,
0.1824
],
[
1.8432,
0.0911
],
[
1.9237,
0.0154
],
[
1.9255,
0.0308
],
[
1.9288,
0.0166
],
[
2.2229,
1
],
[
2.2258,
0.4982
],
[
2.4216,
0.0593
],
[
2.4251,
0.1182
],
[
... | 508 |
alex<agm005159527> | Sr2InSbS5 | data_[Sr8In4Sb4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0728]
_cell_length_b [17.9261]
_cell_length_c [12.4957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2InSbS5]
_chemical_formula_sum '[Sr8 In4 Sb4 S20]'
_cell_volume [912.3060]
_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 0.1107 0.6821 1.0
Sr Sr1 4 0.0000 0.1292 0.3075 1.0
In In2 4 0.0000 0.4429 0.4470 1.0
Sb Sb3 4 0.0000 0.2187 0.0221 1.0
S S4 4 0.0000 0.0439 0.0612 1.0
S S5 4 0.0000 0.2799 0.6678 1.0
S S6 4 0.0000 0.3126 0.3639 1.0
S S7 4 0.0000 0.3579 0.9989 1.0
S S8 4 0.0000 0.4948 0.7734 1.0
] | [
[
0.701,
0.0045
],
[
0.8627,
0.115
],
[
1.0057,
0.0995
],
[
1.2259,
0.0927
],
[
1.402,
0.0032
],
[
1.4895,
0.0463
],
[
1.66,
0.0329
],
[
1.6634,
0.2866
],
[
1.7254,
0.1587
],
[
1.867,
0.15
],
[
... | 604 |
alex<agm003348059> | Ba6Sb3H2 | data_[Ba12Sb6H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.4168]
_cell_length_b [5.4168]
_cell_length_c [27.8317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba6Sb3H2]
_chemical_formula_sum '[Ba12 Sb6 H4]'
_cell_volume [816.6230]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.5000 0.0808 1.0
Ba Ba1 4 0.0000 0.0000 0.2979 1.0
Sb Sb2 4 0.0000 0.0000 0.1718 1.0
Sb Sb3 2 0.0000 0.0000 0.0000 1.0
H H4 4 0.0000 0.0000 0.4004 1.0
] | [
[
0.4515,
0.0229
],
[
0.903,
0.029
],
[
1.1817,
0.1148
],
[
1.3432,
0.0273
],
[
1.3545,
0.0097
],
[
1.6404,
0.012
],
[
1.7014,
0.5156
],
[
1.806,
0.1372
],
[
1.8725,
0.1971
],
[
1.9603,
0.2458
],
... | 443 |
alex<agm003483572> | Rb(Cd3Sn)2 | data_[Rb1Cd6Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8267]
_cell_length_b [4.8267]
_cell_length_c [10.5990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Rb(Cd3Sn)2]
_chemical_formula_sum '[Rb1 Cd6 Sn2]'
_cell_volume [246.9251]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0000 1.0
Cd Cd1 4 0.0000 0.5000 0.3098 1.0
Cd Cd2 1 0.0000 0.0000 0.5000 1.0
Cd Cd3 1 0.5000 0.5000 0.5000 1.0
Sn Sn4 2 0.5000 0.5000 0.1443 1.0
] | [
[
0.5928,
0.346
],
[
1.1856,
0.017
],
[
1.3018,
0.1082
],
[
1.4304,
0.0274
],
[
1.7608,
0.0941
],
[
1.7784,
0.0031
],
[
1.841,
0.0191
],
[
1.9341,
0.1071
],
[
2.1897,
0.897
],
[
2.2039,
0.2361
],
... | 442 |
mp-2457 | Tb2O3 | data_[Tb12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1349]
_cell_length_b [3.5349]
_cell_length_c [8.7174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb2O3]
_chemical_formula_sum '[Tb12 O18]'
_cell_volume [428.5114]
_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
[
Tb Tb0 4 0.0324 0.0000 0.8133 1.0
Tb Tb1 4 0.1350 0.5000 0.4881 1.0
Tb Tb2 4 0.1912 0.5000 0.1373 1.0
O O3 4 0.0287 0.5000 0.6567 1.0
O O4 4 0.1280 0.0000 0.2825 1.0
O O5 4 0.1749 0.0000 0.9702 1.0
O O6 4 0.2058 0.0000 0.6234 1.0
O O7 2 0.0000 0.5000 0.0000 1.0
] | [
[
1.0564,
0.0385
],
[
1.2612,
0.0249
],
[
1.4653,
0.0072
],
[
1.5776,
0.0509
],
[
1.8073,
0.0039
],
[
1.8244,
0.0053
],
[
1.8542,
0.1561
],
[
1.9447,
0.0049
],
[
2.0047,
0.8859
],
[
2.0683,
0.9356
]... | 513 |
alex<agm003647525> | Sc5Co4Hg | data_[Sc5Co4Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1744]
_cell_length_b [3.1744]
_cell_length_c [16.7993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sc5Co4Hg]
_chemical_formula_sum '[Sc5 Co4 Hg1]'
_cell_volume [169.2836]
_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
[
Sc Sc0 2 0.5000 0.5000 0.1286 1.0
Sc Sc1 2 0.5000 0.5000 0.3138 1.0
Sc Sc2 1 0.5000 0.5000 0.5000 1.0
Co Co3 2 0.0000 0.0000 0.2178 1.0
Co Co4 2 0.0000 0.0000 0.4068 1.0
Hg Hg5 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.374,
0.5407
],
[
0.748,
0.1621
],
[
1.122,
0.086
],
[
1.4961,
0.0708
],
[
1.8701,
0.1111
],
[
1.9793,
0.1615
],
[
2.0144,
0.1184
],
[
2.116,
0.1312
],
[
2.2441,
0.0314
],
[
2.2752,
0.1474
],
[... | 473 |
alex<agm003384628> | Ce4Sm3S8 | data_[Ce8Sm6S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3298]
_cell_length_b [11.3269]
_cell_length_c [8.0112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce4Sm3S8]
_chemical_formula_sum '[Ce8 Sm6 S16]'
_cell_volume [728.3622]
_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 0.2500 0.2500 0.5000 1.0
Ce Ce1 2 0.0000 0.0000 0.0000 1.0
Ce Ce2 2 0.0000 0.5000 0.5000 1.0
Sm Sm3 4 0.2500 0.2500 0.0000 1.0
Sm Sm4 2 0.0000 0.0000 0.5000 1.0
S S5 4 0.0000 0.2491 0.5000 1.0
S S6 4 0.0000 0.2502 0.0000 1.0
S S7 4 0.2495 0.0000 0.5014 1.0
S S8 4 0.2499 0.0000 0.9989 1.0
] | [
[
0.9594,
0.2085
],
[
0.9606,
0.1513
],
[
1.107,
0.0567
],
[
1.1091,
0.0959
],
[
1.1094,
0.0749
],
[
1.5656,
0.0335
],
[
1.5673,
0.0858
],
[
1.5686,
0.0333
],
[
1.5688,
0.05
],
[
1.8355,
0.0339
],
... | 576 |
alex<agm003400135> | Hf2SeN2 | data_[Hf4Se2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5837]
_cell_length_b [4.1362]
_cell_length_c [11.9241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf2SeN2]
_chemical_formula_sum '[Hf4 Se2 N4]'
_cell_volume [176.7499]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.5000 0.3219 1.0
Se Se1 2 0.0000 0.0000 0.0000 1.0
N N2 4 0.0000 0.0000 0.2749 1.0
] | [
[
1.0539,
0.5221
],
[
1.6079,
0.7476
],
[
1.8307,
0.0615
],
[
2.1924,
0.4029
],
[
2.3198,
0.3279
],
[
2.3607,
1
],
[
2.548,
0.6287
],
[
3.0382,
0.2655
],
[
3.0412,
0.2835
],
[
3.1343,
0.1527
],
[
... | 373 |
alex<agm002213804> | ZrGaAu | data_[Zr2Ga2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.5055]
_cell_length_b [4.5055]
_cell_length_c [6.3440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ZrGaAu]
_chemical_formula_sum '[Zr2 Ga2 Au2]'
_cell_volume [111.5274]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.0000 0.0000 1.0
Ga Ga1 2 0.3333 0.6667 0.2500 1.0
Au Au2 2 0.3333 0.6667 0.7500 1.0
] | [
[
1.6103,
0.051
],
[
1.8905,
0.4838
],
[
1.9808,
0.1973
],
[
2.5528,
1
],
[
2.7891,
0.9849
],
[
3.2206,
0.0094
],
[
3.3694,
0.101
],
[
3.3795,
0.1001
],
[
3.4209,
0.26
],
[
3.781,
0.2986
],
[
... | 372 |
alex<agm005073697> | RbSrPrCl6 | data_[Rb2Sr2Pr2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [7.5579]
_cell_length_b [7.5579]
_cell_length_c [13.8757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [RbSrPrCl6]
_chemical_formula_sum '[Rb2 Sr2 Pr2 Cl12]'
_cell_volume [686.4198]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1.0
Sr Sr1 2 0.3333 0.6667 0.2500 1.0
Pr Pr2 2 0.3333 0.6667 0.7500 1.0
Cl Cl3 12 0.0135 0.3769 0.6382 1.0
] | [
[
0.9056,
0.3037
],
[
0.9599,
0.0798
],
[
1.0614,
0.1132
],
[
1.3197,
1
],
[
1.6627,
0.2926
],
[
1.6634,
0.0219
],
[
1.8113,
0.0194
],
[
1.8933,
0.4629
],
[
1.9199,
0.0062
],
[
1.9726,
0.0111
],
[... | 440 |
alex<agm002179537> | Pd3Pb | data_[Pd12Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5388]
_cell_length_b [6.5388]
_cell_length_c [6.5388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pd3Pb]
_chemical_formula_sum '[Pd12 Pb4]'
_cell_volume [279.5718]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 8 0.2500 0.2500 0.2500 1.0
Pd Pd1 4 0.0000 0.0000 0.0000 1.0
Pb Pb2 4 0.0000 0.0000 0.5000 1.0
] | [
[
1.6643,
0.075
],
[
1.9218,
0.0404
],
[
2.7179,
1
],
[
3.187,
0.0437
],
[
3.3287,
0.0128
],
[
3.8436,
0.1708
],
[
4.1885,
0.0192
],
[
4.2973,
0.0178
],
[
4.7075,
0.3464
],
[
4.993,
0.0153
],
[
... | 344 |
alex<agm003530177> | Ho(MgAg4)2 | data_[Ho2Mg4Ag16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9392]
_cell_length_b [4.3078]
_cell_length_c [6.8090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho(MgAg4)2]
_chemical_formula_sum '[Ho2 Mg4 Ag16]'
_cell_volume [417.1335]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.5000 0.0000 1.0
Mg Mg1 4 0.2252 0.0000 0.6504 1.0
Ag Ag2 4 0.0445 0.0000 0.7230 1.0
Ag Ag3 4 0.0968 0.5000 0.4658 1.0
Ag Ag4 4 0.1425 0.0000 0.2006 1.0
Ag Ag5 4 0.1843 0.5000 0.9099 1.0
] | [
[
0.8836,
0.1726
],
[
0.9694,
0.0768
],
[
1.4984,
0.0158
],
[
1.524,
0.0162
],
[
1.732,
0.0202
],
[
1.7359,
0.0104
],
[
1.7673,
0.0092
],
[
1.8774,
0.0793
],
[
2.0092,
0.0851
],
[
2.187,
0.0216
],
... | 477 |
alex<agm001345199> | HoMgCuHg | data_[Ho4Mg4Cu4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8951]
_cell_length_b [6.8951]
_cell_length_c [6.8951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HoMgCuHg]
_chemical_formula_sum '[Ho4 Mg4 Cu4 Hg4]'
_cell_volume [327.8095]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.0000 1.0
Mg Mg1 4 0.0000 0.0000 0.5000 1.0
Cu Cu2 4 0.2500 0.2500 0.2500 1.0
Hg Hg3 4 0.2500 0.2500 0.7500 1.0
] | [
[
1.5783,
0.3982
],
[
1.8225,
0.0385
],
[
2.5774,
1
],
[
3.0223,
0.2186
],
[
3.1567,
0.0118
],
[
3.645,
0.1746
],
[
3.9721,
0.095
],
[
4.0753,
0.0153
],
[
4.4642,
0.3549
],
[
4.735,
0.0724
],
[
... | 434 |
alex<agm003729211> | SmErGa3 | data_[Sm4Er4Ga12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2510]
_cell_length_b [25.5084]
_cell_length_c [4.1860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SmErGa3]
_chemical_formula_sum '[Sm4 Er4 Ga12]'
_cell_volume [453.9094]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0735 0.2500 1.0
Er Er1 4 0.0000 0.2040 0.7500 1.0
Ga Ga2 4 0.0000 0.3225 0.7500 1.0
Ga Ga3 4 0.0000 0.3792 0.2500 1.0
Ga Ga4 4 0.0000 0.4758 0.2500 1.0
] | [
[
0.4926,
0.0196
],
[
1.4984,
0.0051
],
[
1.6525,
0.0167
],
[
1.7955,
0.2082
],
[
1.9705,
0.1154
],
[
2.1065,
0.0192
],
[
2.1209,
0.0825
],
[
2.2324,
1
],
[
2.271,
0.5351
],
[
2.4402,
0.127
],
[
... | 440 |
mp-1181839 | Cs4Sr(SnSe3)3 | data_[Cs12Sr3Sn9Se27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [14.9247]
_cell_length_b [14.9247]
_cell_length_c [9.9210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Cs4Sr(SnSe3)3]
_chemical_formula_sum '[Cs12 Sr3 Sn9 Se27]'
_cell_volume [1913.7951]
_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
[
Cs Cs0 9 0.0090 0.4490 0.1767 1.0
Cs Cs1 3 0.0000 0.0000 0.8601 1.0
Sr Sr2 3 0.0000 0.0000 0.3162 1.0
Sn Sn3 9 0.0133 0.5705 0.7742 1.0
Se Se4 9 0.0237 0.5955 0.5133 1.0
Se Se5 9 0.0339 0.1947 0.1463 1.0
Se Se6 9 0.1716 0.1145 0.5408 1.0
] | [
[
0.7984,
0.0277
],
[
0.842,
0.0806
],
[
1.1603,
0.0601
],
[
1.3567,
0.0357
],
[
1.4336,
0.0602
],
[
1.4584,
0.0346
],
[
1.5968,
0.1708
],
[
1.684,
0.198
],
[
1.8052,
0.1498
],
[
1.8636,
1
],
[
... | 546 |
alex<agm001297497> | TmSnPdPt | data_[Tm4Sn4Pd4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7579]
_cell_length_b [6.7579]
_cell_length_c [6.7579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TmSnPdPt]
_chemical_formula_sum '[Tm4 Sn4 Pd4 Pt4]'
_cell_volume [308.6306]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0000 0.0000 0.0000 1.0
Sn Sn1 4 0.0000 0.0000 0.5000 1.0
Pd Pd2 4 0.2500 0.2500 0.2500 1.0
Pt Pt3 4 0.2500 0.2500 0.7500 1.0
] | [
[
1.6104,
0.0604
],
[
2.6297,
1
],
[
3.0836,
0.0332
],
[
3.719,
0.1754
],
[
4.0527,
0.0143
],
[
4.5548,
0.3597
],
[
4.8311,
0.0108
],
[
5.2595,
0.1143
],
[
5.5005,
0.011
],
[
5.8803,
0.1742
],
[
... | 434 |
alex<agm002368024> | Ba3Al | data_[Ba12Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5021]
_cell_length_b [15.9184]
_cell_length_c [11.0716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3Al]
_chemical_formula_sum '[Ba12 Al4]'
_cell_volume [793.4663]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.1471 0.5626 1.0
Ba Ba1 4 0.0000 0.4328 0.7500 1.0
Al Al2 4 0.0000 0.2357 0.2500 1.0
] | [
[
0.7894,
0.0066
],
[
1.135,
0.0092
],
[
1.3825,
0.2261
],
[
1.4503,
0.028
],
[
1.5574,
0.3162
],
[
1.5788,
0.3057
],
[
1.6777,
0.353
],
[
1.8303,
0.8007
],
[
1.8417,
0.9709
],
[
1.8766,
1
],
[
... | 345 |
alex<agm004750612> | K2AgSnAu2 | data_[K8Ag4Sn4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.5721]
_cell_length_b [13.7294]
_cell_length_c [7.1982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2AgSnAu2]
_chemical_formula_sum '[K8 Ag4 Sn4 Au8]'
_cell_volume [748.3246]
_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 0.2019 0.3198 0.5000 1.0
Ag Ag1 4 0.0000 0.5000 0.2500 1.0
Sn Sn2 4 0.0000 0.0000 0.2500 1.0
Au Au3 8 0.2463 0.9279 0.0000 1.0
] | [
[
0.9153,
1
],
[
1.5127,
0.4401
],
[
1.6042,
0.0036
],
[
1.6596,
0.0756
],
[
1.7458,
0.0762
],
[
1.8306,
0.018
],
[
1.9302,
0.0105
],
[
1.9712,
0.0038
],
[
2.1912,
0.6117
],
[
2.4087,
0.5404
],
[
... | 436 |
alex<agm003303657> | Cs2K3Rb2 | data_[Cs4K6Rb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9701]
_cell_length_b [5.3870]
_cell_length_c [14.5900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2K3Rb2]
_chemical_formula_sum '[Cs4 K6 Rb4]'
_cell_volume [1255.0164]
_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 0.0870 0.5000 0.2741 1.0
Rb Rb1 4 0.1423 0.0000 0.5878 1.0
K K2 4 0.1978 0.5000 0.8802 1.0
K K3 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.4307,
0.1591
],
[
0.787,
0.0231
],
[
0.8614,
0.0863
],
[
0.8907,
0.0667
],
[
0.9035,
0.049
],
[
1.1569,
0.0119
],
[
1.1766,
0.045
],
[
1.2309,
0.0513
],
[
1.2921,
0.0331
],
[
1.3019,
0.163
],
... | 409 |
alex<agm005054529> | CsVPbS4 | data_[Cs2V2Pb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8782]
_cell_length_b [7.0232]
_cell_length_c [9.3632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsVPbS4]
_chemical_formula_sum '[Cs2 V2 Pb2 S8]'
_cell_volume [432.2193]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2725 0.2500 0.0676 1.0
V V1 2 0.2078 0.7500 0.3282 1.0
Pb Pb2 2 0.2428 0.2500 0.5535 1.0
S S3 4 0.0075 0.5048 0.2942 1.0
S S4 2 0.3947 0.7500 0.1784 1.0
S S5 2 0.4005 0.7500 0.5546 1.0
] | [
[
0.7022,
0.6368
],
[
0.956,
0.007
],
[
1.1373,
0.1677
],
[
1.3093,
1
],
[
1.3426,
0.0614
],
[
1.346,
0.0135
],
[
1.4045,
0.1927
],
[
1.4474,
0.1212
],
[
1.6134,
0.0252
],
[
1.6652,
0.4831
],
[
... | 501 |
alex<agm002180668> | Cd2Rh | data_[Cd2Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5995]
_cell_length_b [4.5995]
_cell_length_c [3.0681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cd2Rh]
_chemical_formula_sum '[Cd2 Rh1]'
_cell_volume [64.9079]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.5000 0.5000 1.0
Rh Rh1 1 0.0000 0.0000 0.0000 1.0
] | [
[
1.3661,
0.3421
],
[
1.9319,
0.1949
],
[
2.0479,
0.0838
],
[
2.4617,
0.1472
],
[
2.7321,
0.5471
],
[
2.8153,
1
],
[
3.0546,
0.0776
],
[
3.4144,
0.0731
],
[
3.6775,
0.0859
],
[
3.8638,
0.1798
],
[... | 308 |
mp-1221088 | NaCe2Se3 | data_[Na2Ce4Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2293]
_cell_length_b [5.9792]
_cell_length_c [12.8871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NaCe2Se3]
_chemical_formula_sum '[Na2 Ce4 Se6]'
_cell_volume [325.8865]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1.0
Ce Ce1 4 0.0000 0.0000 0.3351 1.0
Se Se2 4 0.0000 0.5000 0.3298 1.0
Se Se3 2 0.0000 0.5000 0.0000 1.0
] | [
[
0.9751,
0.1385
],
[
1.1584,
0.2055
],
[
1.5636,
0.0916
],
[
1.801,
0.0194
],
[
1.8197,
0.0189
],
[
1.9502,
0.0255
],
[
2.0645,
0.0741
],
[
2.0848,
1
],
[
2.1017,
0.4902
],
[
2.3169,
0.0339
],
[
... | 406 |
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