Database
stringlengths 6
13
| Reduced Formula
stringlengths 1
23
| CIF
stringlengths 760
15.5k
|
---|---|---|
agm002644866
|
BeCa2Cs
|
data_[Cs4Ca8Be4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.1096]
_cell_length_b [8.1096]
_cell_length_c [8.1096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsCa2Be]
_chemical_formula_sum '[Cs4 Ca8 Be4]'
_cell_volume [533.3340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
Ca Ca1 8 0.2500 0.2500 0.2500 1
Be Be2 4 0.0000 0.0000 0.0000 1
]
|
agm2000018839
|
S3Y2
|
data_[Y4S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.2036]
_cell_length_b [7.1099]
_cell_length_c [7.5394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y2S3]
_chemical_formula_sum '[Y4 S6]'
_cell_volume [975.7937]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.4749 0.6849 0.3198 1
S S1 4 0.4120 0.5467 0.5973 1
S S2 2 0.5000 0.0000 0.5000 1
]
|
agm002354129
|
NdPt6Sb4
|
data_[Nd1Sb4Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [7.7113]
_cell_length_b [7.7113]
_cell_length_c [4.3539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Nd(Sb2Pt3)2]
_chemical_formula_sum '[Nd1 Sb4 Pt6]'
_cell_volume [224.2151]
_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
Sb Sb1 3 0.3847 0.1924 0.5000 1
Sb Sb2 1 0.3333 0.6667 0.0000 1
Pt Pt3 3 0.1966 0.3932 0.5000 1
Pt Pt4 3 0.5383 0.0767 0.0000 1
]
|
agm001100791
|
Dy2EuY
|
data_[Eu4Dy8Y4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.1331]
_cell_length_b [8.1331]
_cell_length_c [8.1331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [EuDy2Y]
_chemical_formula_sum '[Eu4 Dy8 Y4]'
_cell_volume [537.9886]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.0000 0.0000 0.0000 1
Dy Dy1 8 0.2500 0.2500 0.2500 1
Y Y2 4 0.0000 0.0000 0.5000 1
]
|
agm004339860
|
OsPb2Tl
|
data_[Tl1Os1Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Os 2.2000 1.3000 0.6730
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.6641]
_cell_length_b [5.1188]
_cell_length_c [5.1189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [TlOsPb2]
_chemical_formula_sum '[Tl1 Os1 Pb2]'
_cell_volume [96.0075]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.5000 0.5000 0.0000 1
Os Os1 1 0.0000 0.5000 0.5000 1
Pb Pb2 1 0.0000 0.0000 0.0000 1
Pb Pb3 1 0.5000 0.0000 0.5000 1
]
|
agm004387391
|
AlLaTa
|
data_[La1Ta1Al1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.9992]
_cell_length_b [4.9992]
_cell_length_c [3.1903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [LaTaAl]
_chemical_formula_sum '[La1 Ta1 Al1]'
_cell_volume [69.0494]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.6667 0.3333 0.0000 1
Ta Ta1 1 0.3333 0.6667 0.5000 1
Al Al2 1 0.0000 0.0000 0.5000 1
]
|
agm001122584
|
Ca2CdF
|
data_[Ca2Cd1F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4345]
_cell_length_b [3.4345]
_cell_length_c [7.9978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca2CdF]
_chemical_formula_sum '[Ca2 Cd1 F1]'
_cell_volume [94.3432]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.2302 1
Cd Cd1 1 0.5000 0.5000 0.5000 1
F F2 1 0.5000 0.5000 0.0000 1
]
|
agm002814080
|
Cl2ITa
|
data_[Ta4I4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.7710]
_cell_length_b [8.7710]
_cell_length_c [5.8522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [TaICl2]
_chemical_formula_sum '[Ta4 I4 Cl8]'
_cell_volume [450.2121]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.0000 1
I I1 4 0.0000 0.0000 0.5000 1
Cl Cl2 8 0.1100 0.7500 0.1250 1
]
|
agm002726559
|
AuRbTa2
|
data_[Rb4Ta8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8118]
_cell_length_b [6.8118]
_cell_length_c [6.8118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [RbTa2Au]
_chemical_formula_sum '[Rb4 Ta8 Au4]'
_cell_volume [316.0760]
_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 0.0000 0.0000 1
Ta Ta1 8 0.2500 0.2500 0.2500 1
Au Au2 4 0.0000 0.0000 0.5000 1
]
|
agm001239798
|
CeIrPm
|
data_[Ce4Pm4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Pm 1.1300 1.8500 1.1100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.9303]
_cell_length_b [6.9303]
_cell_length_c [6.9303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CePmIr]
_chemical_formula_sum '[Ce4 Pm4 Ir4]'
_cell_volume [332.8504]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.5000 1
Pm Pm1 4 0.0000 0.0000 0.0000 1
Ir Ir2 4 0.2500 0.2500 0.7500 1
]
|
agm006033902
|
CrCs3Se4
|
data_[Cs12Cr4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2165]
_cell_length_b [12.0547]
_cell_length_c [10.2296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3CrSe4]
_chemical_formula_sum '[Cs12 Cr4 Se16]'
_cell_volume [1259.8329]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0447 0.0419 0.2937 1
Cs Cs1 4 0.1483 0.7500 0.0883 1
Cr Cr2 4 0.2230 0.7500 0.5172 1
Se Se3 8 0.1705 0.0943 0.9527 1
Se Se4 4 0.0169 0.7500 0.4319 1
Se Se5 4 0.2094 0.7500 0.7387 1
]
|
oqmd-3699149
|
BiScSr
|
data_[Sr4Sc4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.6587]
_cell_length_b [7.6587]
_cell_length_c [7.6587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrScBi]
_chemical_formula_sum '[Sr4 Sc4 Bi4]'
_cell_volume [449.2291]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Sc Sc1 4 0.2500 0.2500 0.2500 1
Bi Bi2 4 0.2500 0.2500 0.7500 1
]
|
agm003877716
|
PPbTe
|
data_[Te4P4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [4.4663]
_cell_length_b [4.7008]
_cell_length_c [15.4279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [TePPb]
_chemical_formula_sum '[Te4 P4 Pb4]'
_cell_volume [323.9107]
_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
[
Te Te0 4 0.0000 0.0000 0.3408 1
P P1 4 0.0000 0.0000 0.0179 1
Pb Pb2 4 0.0000 0.0000 0.6413 1
]
|
oqmd-2460623
|
CeZr
|
data_[Ce4Zr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.5329]
_cell_length_b [7.1009]
_cell_length_c [6.0190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CeZr]
_chemical_formula_sum '[Ce4 Zr4]'
_cell_volume [236.4814]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.5000 0.2745 0.1759 1
Ce Ce1 1 0.0000 0.0000 0.0149 1
Ce Ce2 1 0.5000 0.0000 0.6382 1
Zr Zr3 2 0.0000 0.2902 0.5096 1
Zr Zr4 1 0.0000 0.5000 0.9635 1
Zr Zr5 1 0.5000 0.5000 0.6791 1
]
|
agm002680074
|
BeGeH2
|
data_[Be4Ge4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.1362]
_cell_length_b [5.1362]
_cell_length_c [5.1362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BeGeH2]
_chemical_formula_sum '[Be4 Ge4 H8]'
_cell_volume [135.4927]
_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
[
Be Be0 4 0.0000 0.0000 0.0000 1
Ge Ge1 4 0.0000 0.0000 0.5000 1
H H2 8 0.2500 0.2500 0.2500 1
]
|
agm001274312
|
CoPaTb
|
data_[Tb1Pa1Co1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pa 1.5000 1.8000 1.0400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.1948]
_cell_length_b [4.1948]
_cell_length_c [4.7044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [TbPaCo]
_chemical_formula_sum '[Tb1 Pa1 Co1]'
_cell_volume [71.6912]
_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 0.6667 0.3333 0.0000 1
Pa Pa1 1 0.3333 0.6667 0.5000 1
Co Co2 1 0.0000 0.0000 0.5000 1
]
|
agm005151216
|
Ba2O5PmTm
|
data_[Ba8Pm4Tm4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pm 1.1300 1.8500 1.1100
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7381]
_cell_length_b [14.7458]
_cell_length_c [11.8626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2PmTmO5]
_chemical_formula_sum '[Ba8 Pm4 Tm4 O20]'
_cell_volume [653.8769]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1006 0.6880 1
Ba Ba1 4 0.0000 0.1414 0.2884 1
Pm Pm2 4 0.0000 0.2221 0.0135 1
Tm Tm3 4 0.0000 0.4726 0.4606 1
O O4 4 0.0000 0.0577 0.0404 1
O O5 4 0.0000 0.2759 0.6464 1
O O6 4 0.0000 0.3175 0.3975 1
O O7 4 0.0000 0.3794 0.0022 1
O O8 4 0.0000 0.4926 0.7870 1
]
|
agm005096877
|
AuBF6Na
|
data_[Na2B2Au2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.8338]
_cell_length_b [6.3755]
_cell_length_c [6.8970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaBAuF6]
_chemical_formula_sum '[Na2 B2 Au2 F12]'
_cell_volume [276.3369]
_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 0.6937 0.5000 1
B B1 2 0.0000 0.1977 0.5000 1
Au Au2 2 0.0000 0.1125 0.0000 1
F F3 4 0.0711 0.0628 0.6803 1
F F4 4 0.1688 0.3226 0.4991 1
F F5 4 0.1846 0.6119 0.8456 1
]
|
mp-760165
|
Cu2LiO15P5
|
data_[Li2Cu4P10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.6210]
_cell_length_b [8.9279]
_cell_length_c [13.3608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiCu2(PO3)5]
_chemical_formula_sum '[Li2 Cu4 P10 O30]'
_cell_volume [610.8273]
_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 0.9057 0.0108 0.4625 1
Cu Cu1 2 0.1305 0.2961 0.9369 1
Cu Cu2 2 0.8610 0.3028 0.5690 1
P P3 2 0.3265 0.1699 0.4130 1
P P4 2 0.4585 0.4680 0.3577 1
P P5 2 0.5412 0.4672 0.1443 1
P P6 2 0.6782 0.1749 0.0854 1
P P7 2 0.9976 0.0521 0.7498 1
O O8 2 0.0590 0.1452 0.6693 1
O O9 2 0.1556 0.1570 0.4730 1
O O10 2 0.2406 0.0592 0.3071 1
O O11 2 0.2690 0.3340 0.3579 1
O O12 2 0.2792 0.4560 0.0455 1
O O13 2 0.3089 0.3888 0.8375 1
O O14 2 0.3885 0.1494 0.0272 1
O O15 2 0.5046 0.4201 0.2518 1
O O16 2 0.6188 0.1458 0.4681 1
O O17 2 0.6877 0.3873 0.6639 1
O O18 2 0.7205 0.4576 0.4571 1
O O19 2 0.7363 0.3372 0.1435 1
O O20 2 0.7609 0.0620 0.1902 1
O O21 2 0.8550 0.1637 0.0279 1
O O22 2 0.9313 0.1319 0.8357 1
]
|
oqmd-9023813
|
Hg2O6PbS
|
data_[Hg4Pb2S2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9913]
_cell_length_b [7.4583]
_cell_length_c [7.4749]
_cell_angle_alpha [73.3994]
_cell_angle_beta [66.3284]
_cell_angle_gamma [62.7158]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg2PbSO6]
_chemical_formula_sum '[Hg4 Pb2 S2 O12]'
_cell_volume [314.7718]
_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
[
Hg Hg0 2 0.1488 0.3727 0.7827 1
Hg Hg1 2 0.3440 0.6285 0.2254 1
Pb Pb2 2 0.3317 0.1233 0.2456 1
S S3 2 0.1949 0.8521 0.7324 1
O O4 2 0.0369 0.1300 0.1326 1
O O5 2 0.1424 0.4715 0.2915 1
O O6 2 0.1914 0.0576 0.6349 1
O O7 2 0.2779 0.7156 0.5838 1
O O8 2 0.3506 0.7635 0.8547 1
O O9 2 0.4292 0.2291 0.8782 1
]
|
agm004543156
|
Bi2CCa2Er2
|
data_[Ca4Er4Bi4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Er 1.2400 1.7500 1.0300
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.8431]
_cell_length_b [4.8431]
_cell_length_c [16.3700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca2Er2Bi2C]
_chemical_formula_sum '[Ca4 Er4 Bi4 C2]'
_cell_volume [383.9706]
_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 0.0000 0.1597 1
Er Er1 4 0.0000 0.5000 0.0000 1
Bi Bi2 4 0.0000 0.0000 0.3619 1
C C3 2 0.0000 0.0000 0.0000 1
]
|
oqmd-3162617
|
GdThV
|
data_[Gd4Th4V4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Th 1.3000 1.8000 1.0800
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0450]
_cell_length_b [7.0450]
_cell_length_c [7.0450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [GdThV]
_chemical_formula_sum '[Gd4 Th4 V4]'
_cell_volume [349.6526]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.0000 0.0000 1
Th Th1 4 0.0000 0.0000 0.5000 1
V V2 4 0.2500 0.2500 0.2500 1
]
|
oqmd-5859362
|
B3Y2Yb2
|
data_[Yb4Y4B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.2415]
_cell_length_b [28.9020]
_cell_length_c [3.5488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Yb2Y2B3]
_chemical_formula_sum '[Yb4 Y4 B6]'
_cell_volume [332.4754]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.4105 0.5000 1
Y Y1 4 0.0000 0.1942 0.0000 1
B B2 4 0.0000 0.2607 0.5000 1
B B3 2 0.0000 0.5000 0.5000 1
]
|
oqmd-3154212
|
CrRbTh
|
data_[Rb4Th4Cr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Th 1.3000 1.8000 1.0800
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.5362]
_cell_length_b [7.5362]
_cell_length_c [7.5362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [RbThCr]
_chemical_formula_sum '[Rb4 Th4 Cr4]'
_cell_volume [428.0068]
_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 0.2500 0.2500 0.7500 1
Th Th1 4 0.2500 0.2500 0.2500 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
]
|
agm003635593
|
InPtRb2
|
data_[Rb6In3Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.6558]
_cell_length_b [4.6558]
_cell_length_c [28.8185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Rb2InPt]
_chemical_formula_sum '[Rb6 In3 Pt3]'
_cell_volume [540.9815]
_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
[
Rb Rb0 3 0.0000 0.0000 0.7871 1
Rb Rb1 3 0.0000 0.0000 0.9628 1
In In2 3 0.0000 0.0000 0.5416 1
Pt Pt3 3 0.0000 0.0000 0.2081 1
]
|
agm001468527
|
BGe2SSe
|
data_[Ge2B1Se1S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1172]
_cell_length_b [5.1172]
_cell_length_c [3.7170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ge2BSeS]
_chemical_formula_sum '[Ge2 B1 Se1 S1]'
_cell_volume [97.3325]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 2 0.0000 0.5000 0.0000 1
B B1 1 0.0000 0.0000 0.5000 1
Se Se2 1 0.5000 0.5000 0.5000 1
S S3 1 0.0000 0.0000 0.0000 1
]
|
agm001070621
|
F2MgSc4
|
data_[Mg2Sc8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.2623]
_cell_length_b [5.2623]
_cell_length_c [11.8455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [MgSc4F2]
_chemical_formula_sum '[Mg2 Sc8 F4]'
_cell_volume [328.0262]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Sc Sc1 4 0.0000 0.0000 0.2441 1
Sc Sc2 4 0.0000 0.5000 0.0000 1
F F3 4 0.0000 0.0000 0.4063 1
]
|
agm002934195
|
Ba2NTc2
|
data_[Ba4Tc4N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tc 1.9000 1.3500 0.7417
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.2904]
_cell_length_b [6.2904]
_cell_length_c [6.6642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2Tc2N]
_chemical_formula_sum '[Ba4 Tc4 N2]'
_cell_volume [263.6987]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2500 1
Tc Tc1 4 0.0000 0.0000 0.2771 1
N N2 2 0.0000 0.0000 0.0000 1
]
|
agm005183241
|
CdGaHoSc
|
data_[Ho1Sc1Cd1Ga1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sc 1.3600 1.6000 0.8850
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5140]
_cell_length_b [3.5140]
_cell_length_c [7.2002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [HoScCdGa]
_chemical_formula_sum '[Ho1 Sc1 Cd1 Ga1]'
_cell_volume [88.9097]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.0000 0.0000 0.8402 1
Sc Sc1 1 0.0000 0.0000 0.3724 1
Cd Cd2 1 0.5000 0.5000 0.1263 1
Ga Ga3 1 0.5000 0.5000 0.5891 1
]
|
agm005032778
|
La3SmThY
|
data_[La6Sm2Y2Th2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2441]
_cell_length_b [5.1603]
_cell_length_c [10.3664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La3SmYTh]
_chemical_formula_sum '[La6 Sm2 Y2 Th2]'
_cell_volume [418.2986]
_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 0.1700 0.7500 0.0468 1
La La1 2 0.1708 0.2500 0.7897 1
La La2 2 0.1835 0.7500 0.5452 1
Sm Sm3 2 0.1837 0.2500 0.2983 1
Y Y4 2 0.4966 0.2500 0.1289 1
Th Th5 2 0.4993 0.7500 0.3791 1
]
|
agm001571507
|
Hg2RuScTe
|
data_[Sc1Hg2Te1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2463]
_cell_length_b [5.2463]
_cell_length_c [4.8770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ScHg2TeRu]
_chemical_formula_sum '[Sc1 Hg2 Te1 Ru1]'
_cell_volume [134.2365]
_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 1 0.0000 0.0000 0.5000 1
Hg Hg1 2 0.0000 0.5000 0.0000 1
Te Te2 1 0.5000 0.5000 0.5000 1
Ru Ru3 1 0.0000 0.0000 0.0000 1
]
|
agm004507283
|
Ba2Ge3Pt4Sb
|
data_[Ba2Ge3Sb1Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.6503]
_cell_length_b [4.6503]
_cell_length_c [10.3003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ba2Ge3SbPt4]
_chemical_formula_sum '[Ba2 Ge3 Sb1 Pt4]'
_cell_volume [222.7509]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.7537 1
Ge Ge1 2 0.0000 0.5000 0.1145 1
Ge Ge2 1 0.0000 0.0000 0.5000 1
Sb Sb3 1 0.5000 0.5000 0.5000 1
Pt Pt4 2 0.0000 0.5000 0.3686 1
Pt Pt5 1 0.0000 0.0000 0.0000 1
Pt Pt6 1 0.5000 0.5000 0.0000 1
]
|
agm004480733
|
Br6NaRb3
|
data_[Rb12Na4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.1402]
_cell_length_b [12.1402]
_cell_length_c [12.1402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb3NaBr6]
_chemical_formula_sum '[Rb12 Na4 Br24]'
_cell_volume [1789.2918]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.0000 1
Na Na2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2666 1
]
|
agm005716486
|
Fe4Ir5Rh4
|
data_[Fe8Ir10Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.6752]
_cell_length_b [9.6752]
_cell_length_c [3.8205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Fe4Ir5Rh4]
_chemical_formula_sum '[Fe8 Ir10 Rh8]'
_cell_volume [357.6353]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.1496 0.7697 0.0000 1
Ir Ir1 8 0.0451 0.1926 0.5000 1
Ir Ir2 2 0.0000 0.0000 0.0000 1
Rh Rh3 8 0.0842 0.3832 0.0000 1
]
|
agm003805537
|
AlCuMg2
|
data_[Mg4Al2Cu2]
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
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.8142]
_cell_length_b [8.0498]
_cell_length_c [2.9891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Mg2AlCu]
_chemical_formula_sum '[Mg4 Al2 Cu2]'
_cell_volume [139.9002]
_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 0.2500 0.2500 0.0000 1
Al Al1 2 0.0000 0.5000 0.5000 1
Cu Cu2 2 0.0000 0.0000 0.5000 1
]
|
agm005927536
|
Er12Ho3Zr
|
data_[Ho3Er12Zr1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.6109]
_cell_length_b [5.6276]
_cell_length_c [24.0270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ho3Er12Zr]
_chemical_formula_sum '[Ho3 Er12 Zr1]'
_cell_volume [488.2459]
_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 0.0000 0.0000 0.2303 1
Ho Ho1 1 0.0000 0.0000 0.5000 1
Er Er2 2 0.0000 0.5000 0.1353 1
Er Er3 2 0.0000 0.5000 0.3878 1
Er Er4 2 0.5000 0.0000 0.1059 1
Er Er5 2 0.5000 0.0000 0.3612 1
Er Er6 2 0.5000 0.5000 0.2660 1
Er Er7 1 0.5000 0.5000 0.0000 1
Er Er8 1 0.5000 0.5000 0.5000 1
Zr Zr9 1 0.0000 0.0000 0.0000 1
]
|
oqmd-7226708
|
LiNbTl2
|
data_[Li4Nb4Tl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0827]
_cell_length_b [7.0827]
_cell_length_c [7.0827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiNbTl2]
_chemical_formula_sum '[Li4 Nb4 Tl8]'
_cell_volume [355.3010]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.2500 0.2500 0.7500 1
Tl Tl2 4 0.0000 0.0000 0.5000 1
Tl Tl3 4 0.2500 0.2500 0.2500 1
]
|
oqmd-9810046
|
AuEuGa6
|
data_[Eu1Ga6Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4844]
_cell_length_b [4.4844]
_cell_length_c [7.9873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [EuGa6Au]
_chemical_formula_sum '[Eu1 Ga6 Au1]'
_cell_volume [160.6252]
_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 0.0000 1
Ga Ga1 4 0.0000 0.5000 0.3202 1
Ga Ga2 2 0.5000 0.5000 0.1525 1
Au Au3 1 0.0000 0.0000 0.5000 1
]
|
agm005431778
|
CaIn4Mg
|
data_[Ca4Mg4In16]
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
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.6960]
_cell_length_b [8.6960]
_cell_length_c [8.6960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CaMgIn4]
_chemical_formula_sum '[Ca4 Mg4 In16]'
_cell_volume [657.5925]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.2500 0.2500 0.2500 1
In In2 16 0.1248 0.1248 0.6248 1
]
|
agm001084835
|
HNi2Tb4
|
data_[Tb8Ni4H2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6971]
_cell_length_b [4.6971]
_cell_length_c [13.4999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tb4Ni2H]
_chemical_formula_sum '[Tb8 Ni4 H2]'
_cell_volume [297.8433]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.1947 1
Tb Tb1 4 0.0000 0.5000 0.0000 1
Ni Ni2 4 0.0000 0.0000 0.3860 1
H H3 2 0.0000 0.0000 0.0000 1
]
|
agm004754652
|
CeCo2P2Zr
|
data_[Ce1Zr1Co2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8348]
_cell_length_b [3.8348]
_cell_length_c [7.5096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CeZr(CoP)2]
_chemical_formula_sum '[Ce1 Zr1 Co2 P2]'
_cell_volume [95.6381]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Zr Zr1 1 0.0000 0.0000 0.5000 1
Co Co2 2 0.3333 0.6667 0.7503 1
P P3 2 0.3333 0.6667 0.2763 1
]
|
oqmd-4630942
|
AuBa2RuS6
|
data_[Ba8Ru4Au4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ru 2.2000 1.3000 0.6610
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.8024]
_cell_length_b [9.8024]
_cell_length_c [9.8024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2RuAuS6]
_chemical_formula_sum '[Ba8 Ru4 Au4 S24]'
_cell_volume [941.8899]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Ru Ru1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
S S3 24 0.0000 0.0000 0.2440 1
]
|
oqmd-9948993
|
Ge2PtRhY
|
data_[Y2Ge4Pt2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1866]
_cell_length_b [4.1866]
_cell_length_c [10.4483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [YGe2PtRh]
_chemical_formula_sum '[Y2 Ge4 Pt2 Rh2]'
_cell_volume [183.1340]
_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 0.5000 0.7539 1
Ge Ge1 2 0.0000 0.0000 0.5000 1
Ge Ge2 2 0.0000 0.5000 0.1267 1
Rh Rh3 2 0.0000 0.0000 0.0000 1
Pt Pt4 2 0.0000 0.5000 0.3609 1
]
|
agm005026802
|
HgKTe3Tm
|
data_[K2Tm2Hg2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tm 1.2500 1.7500 1.0950
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.3429]
_cell_length_b [4.4739]
_cell_length_c [10.8004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KTmHgTe3]
_chemical_formula_sum '[K2 Tm2 Hg2 Te6]'
_cell_volume [430.1898]
_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 0.2165 0.7500 0.2526 1
Tm Tm1 2 0.3278 0.2500 0.8613 1
Hg Hg2 2 0.0851 0.7500 0.6102 1
Te Te3 2 0.1007 0.7500 0.8735 1
Te Te4 2 0.2492 0.2500 0.5484 1
Te Te5 2 0.4552 0.2500 0.1537 1
]
|
agm003024845
|
Ru2Sn2Ti
|
data_[Ti2Sn4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.6685]
_cell_length_b [6.6685]
_cell_length_c [4.0497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ti(SnRu)2]
_chemical_formula_sum '[Ti2 Sn4 Ru4]'
_cell_volume [180.0873]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Sn Sn1 4 0.1673 0.6673 0.5000 1
Ru Ru2 4 0.1408 0.3592 0.0000 1
]
|
agm004654797
|
Bi6Ca3Ho2Pa
|
data_[Ca6Ho4Pa2Bi12]
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
Pa 1.5000 1.8000 1.0400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8434]
_cell_length_b [13.5891]
_cell_length_c [7.9209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Ho2PaBi6]
_chemical_formula_sum '[Ca6 Ho4 Pa2 Bi12]'
_cell_volume [796.9456]
_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 0.1684 0.5000 1
Ca Ca1 2 0.0000 0.5000 0.5000 1
Ho Ho2 4 0.0000 0.3336 0.0000 1
Pa Pa3 2 0.0000 0.0000 0.0000 1
Bi Bi4 8 0.2439 0.1650 0.2373 1
Bi Bi5 4 0.2495 0.5000 0.2376 1
]
|
agm004669245
|
Al2K3O8Pu
|
data_[K3Pu1Al2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pu 1.2800 1.7500 0.9675
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7835]
_cell_length_b [5.7835]
_cell_length_c [8.0285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3PuAl2O8]
_chemical_formula_sum '[K3 Pu1 Al2 O8]'
_cell_volume [232.5672]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.7445 1
K K1 1 0.0000 0.0000 0.0000 1
Pu Pu2 1 0.0000 0.0000 0.5000 1
Al Al3 2 0.3333 0.6667 0.2689 1
O O4 6 0.1667 0.8333 0.3510 1
O O5 2 0.3333 0.6667 0.0562 1
]
|
agm004289439
|
AlHg2Zn
|
data_[Al2Zn2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.0280]
_cell_length_b [4.5200]
_cell_length_c [12.5683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [AlZnHg2]
_chemical_formula_sum '[Al2 Zn2 Hg4]'
_cell_volume [172.0160]
_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 0.5000 0.2150 1
Zn Zn1 2 0.0000 0.0000 0.5365 1
Hg Hg2 2 0.0000 0.0000 0.9680 1
Hg Hg3 2 0.0000 0.5000 0.7806 1
]
|
agm001797595
|
BaNSe2Zn
|
data_[Ba1Zn1Se2N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3439]
_cell_length_b [5.3439]
_cell_length_c [4.0994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaZnSe2N]
_chemical_formula_sum '[Ba1 Zn1 Se2 N1]'
_cell_volume [117.0685]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1
Zn Zn1 1 0.0000 0.0000 0.0000 1
Se Se2 2 0.0000 0.5000 0.0000 1
N N3 1 0.0000 0.0000 0.5000 1
]
|
agm005953822
|
Pr8TmY3
|
data_[Pr16Y6Tm2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Y 1.2200 1.8000 1.0400
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.8560]
_cell_length_b [8.8560]
_cell_length_c [11.7166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Pr8Y3Tm]
_chemical_formula_sum '[Pr16 Y6 Tm2]'
_cell_volume [918.9267]
_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 8 0.1246 0.1246 0.7525 1
Pr Pr1 8 0.2473 0.2473 0.0058 1
Y Y2 4 0.0000 0.5000 0.2500 1
Y Y3 2 0.0000 0.0000 0.5000 1
Tm Tm4 2 0.0000 0.0000 0.0000 1
]
|
agm005745090
|
Ca3CuGa2
|
data_[Ca12Ga8Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1691]
_cell_length_b [4.3606]
_cell_length_c [11.7065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3Ga2Cu]
_chemical_formula_sum '[Ca12 Ga8 Cu4]'
_cell_volume [621.2025]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0532 0.2500 0.3781 1
Ca Ca1 4 0.1138 0.7500 0.9349 1
Ca Ca2 4 0.2080 0.2500 0.6919 1
Ga Ga3 4 0.0360 0.7500 0.1911 1
Ga Ga4 4 0.2044 0.7500 0.4928 1
Cu Cu5 4 0.1262 0.2500 0.1242 1
]
|
agm002707309
|
AsMoN2
|
data_[Mo4As4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4989]
_cell_length_b [5.4989]
_cell_length_c [5.4989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MoAsN2]
_chemical_formula_sum '[Mo4 As4 N8]'
_cell_volume [166.2785]
_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
[
Mo Mo0 4 0.0000 0.0000 0.5000 1
As As1 4 0.0000 0.0000 0.0000 1
N N2 8 0.2500 0.2500 0.2500 1
]
|
agm001374642
|
AuHoSrTl
|
data_[Sr4Ho4Tl4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ho 1.2300 1.7500 1.0410
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.6256]
_cell_length_b [7.6256]
_cell_length_c [7.6256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrHoTlAu]
_chemical_formula_sum '[Sr4 Ho4 Tl4 Au4]'
_cell_volume [443.4208]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2500 0.2500 0.7500 1
Ho Ho1 4 0.2500 0.2500 0.2500 1
Tl Tl2 4 0.0000 0.0000 0.5000 1
Au Au3 4 0.0000 0.0000 0.0000 1
]
|
agm001377111
|
AuBaNdPb
|
data_[Ba4Nd4Pb4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Pb 2.3300 1.8000 1.1225
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.0198]
_cell_length_b [8.0198]
_cell_length_c [8.0198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaNdPbAu]
_chemical_formula_sum '[Ba4 Nd4 Pb4 Au4]'
_cell_volume [515.8037]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.5000 1
Nd Nd1 4 0.0000 0.0000 0.0000 1
Pb Pb2 4 0.2500 0.2500 0.2500 1
Au Au3 4 0.2500 0.2500 0.7500 1
]
|
agm006040989
|
Ag4Te4Tl
|
data_[Tl1Ag4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.6559]
_cell_length_b [4.6559]
_cell_length_c [14.5660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tl(AgTe)4]
_chemical_formula_sum '[Tl1 Ag4 Te4]'
_cell_volume [273.4532]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.0000 0.0000 0.5000 1
Ag Ag1 2 0.3333 0.6667 0.1530 1
Ag Ag2 2 0.3333 0.6667 0.7008 1
Te Te3 2 0.0000 0.0000 0.0950 1
Te Te4 2 0.3333 0.6667 0.3474 1
]
|
agm002579313
|
IPtRu3
|
data_[Ru3Pt1I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
Pt 2.2800 1.3500 0.8050
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9158]
_cell_length_b [4.9158]
_cell_length_c [4.9158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ru3PtI]
_chemical_formula_sum '[Ru3 Pt1 I1]'
_cell_volume [118.7902]
_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
[
Ru Ru0 3 0.0000 0.0000 0.5000 1
Pt Pt1 1 0.0000 0.0000 0.0000 1
I I2 1 0.5000 0.5000 0.5000 1
]
|
agm005836447
|
Ho2LaY7
|
data_[La1Y7Ho2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2004]
_cell_length_b [6.2062]
_cell_length_c [9.4734]
_cell_angle_alpha [102.5437]
_cell_angle_beta [109.0613]
_cell_angle_gamma [99.6153]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaY7Ho2]
_chemical_formula_sum '[La1 Y7 Ho2]'
_cell_volume [324.9523]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.0000 1
Y Y1 2 0.2004 0.4999 0.8988 1
Y Y2 2 0.2020 0.0025 0.4015 1
Y Y3 2 0.3989 0.9996 0.7974 1
Y Y4 1 0.0000 0.5000 0.5000 1
Ho Ho5 2 0.4014 0.5015 0.3022 1
]
|
agm001732751
|
AlN2SeW
|
data_[Al1W1Se1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7726]
_cell_length_b [3.7726]
_cell_length_c [4.9129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [AlWSeN2]
_chemical_formula_sum '[Al1 W1 Se1 N2]'
_cell_volume [69.9212]
_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
[
Al Al0 1 0.0000 0.0000 0.0000 1
W W1 1 0.5000 0.5000 0.5000 1
Se Se2 1 0.0000 0.0000 0.5000 1
N N3 2 0.0000 0.5000 0.0000 1
]
|
agm006064920
|
Al3Ga4Tb
|
data_[Tb2Al6Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.3834]
_cell_length_b [6.7827]
_cell_length_c [14.0586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TbAl3Ga4]
_chemical_formula_sum '[Tb2 Al6 Ga8]'
_cell_volume [322.6291]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.5000 0.5000 1
Al Al1 4 0.0000 0.0000 0.1850 1
Al Al2 2 0.0000 0.5000 0.0000 1
Ga Ga3 8 0.0000 0.1899 0.6466 1
]
|
agm004749167
|
Ce2N2SmSn
|
data_[Ce2Sm1Sn1N2]
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
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5172]
_cell_length_b [4.5172]
_cell_length_c [6.6823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ce2SmSnN2]
_chemical_formula_sum '[Ce2 Sm1 Sn1 N2]'
_cell_volume [136.3515]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.5000 0.5000 0.2256 1
Sm Sm1 1 0.0000 0.0000 0.0000 1
Sn Sn2 1 0.0000 0.0000 0.5000 1
N N3 2 0.0000 0.5000 0.0000 1
]
|
agm003444445
|
PbTl2Tm4
|
data_[Tm8Tl4Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6461]
_cell_length_b [6.5992]
_cell_length_c [10.7659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tm4Tl2Pb]
_chemical_formula_sum '[Tm8 Tl4 Pb2]'
_cell_volume [391.5914]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.3362 0.5052 0.7325 1
Tm Tm1 2 0.1116 0.7500 0.1389 1
Tm Tm2 2 0.2462 0.2500 0.4451 1
Tl Tl3 2 0.2092 0.7500 0.4374 1
Tl Tl4 2 0.4560 0.2500 0.9932 1
Pb Pb5 2 0.0915 0.2500 0.1623 1
]
|
agm005460657
|
Fe4OsP
|
data_[Fe16P4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6389]
_cell_length_b [6.6389]
_cell_length_c [6.6389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Fe4POs]
_chemical_formula_sum '[Fe16 P4 Os4]'
_cell_volume [292.6120]
_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
[
Fe Fe0 16 0.1249 0.1249 0.6249 1
P P1 4 0.0000 0.0000 0.0000 1
Os Os2 4 0.2500 0.2500 0.2500 1
]
|
agm002935420
|
AuNa2S2
|
data_[Na4Au2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.5665]
_cell_length_b [5.5665]
_cell_length_c [10.5044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na2AuS2]
_chemical_formula_sum '[Na4 Au2 S4]'
_cell_volume [325.4844]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.5000 0.2500 1
Au Au1 2 0.0000 0.0000 0.0000 1
S S2 4 0.0000 0.0000 0.2155 1
]
|
agm002494752
|
CrH3Mg
|
data_[Mg1Cr1H3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7144]
_cell_length_b [3.7144]
_cell_length_c [3.7144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgCrH3]
_chemical_formula_sum '[Mg1 Cr1 H3]'
_cell_volume [51.2483]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Cr Cr1 1 0.5000 0.5000 0.5000 1
H H2 3 0.0000 0.0000 0.5000 1
]
|
agm001106492
|
HgHoI3
|
data_[Ho1Hg1I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [6.0195]
_cell_length_b [6.0195]
_cell_length_c [6.0195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HoHgI3]
_chemical_formula_sum '[Ho1 Hg1 I3]'
_cell_volume [218.1148]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.0000 0.0000 0.0000 1
Hg Hg1 1 0.5000 0.5000 0.5000 1
I I2 3 0.0000 0.0000 0.5000 1
]
|
agm003467308
|
La5Pr2Tb
|
data_[La20Tb4Pr8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tb 1.1000 1.7500 0.9815
Pr 1.1300 1.8500 1.0600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7677]
_cell_length_b [12.2284]
_cell_length_c [16.7346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La5TbPr2]
_chemical_formula_sum '[La20 Tb4 Pr8]'
_cell_volume [1180.2899]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0000 0.0775 0.0933 1
La La1 8 0.0000 0.3861 0.0529 1
Tb Tb2 4 0.0000 0.2509 0.2500 1
La La3 4 0.0000 0.4659 0.7500 1
Pr Pr4 8 0.0000 0.2243 0.6331 1
]
|
agm004348504
|
SbSi2Zr
|
data_[Zr4Si8Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8605]
_cell_length_b [6.8605]
_cell_length_c [6.8605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrSi2Sb]
_chemical_formula_sum '[Zr4 Si8 Sb4]'
_cell_volume [322.9030]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.2500 0.2500 0.7500 1
Si Si1 4 0.0000 0.0000 0.0000 1
Si Si2 4 0.2500 0.2500 0.2500 1
Sb Sb3 4 0.0000 0.0000 0.5000 1
]
|
mp-2219519
|
Co4F2MgO6
|
data_[Mg2Co8O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.2658]
_cell_length_b [6.1092]
_cell_length_c [5.8432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgCo4(O3F)2]
_chemical_formula_sum '[Mg2 Co8 O12 F4]'
_cell_volume [294.2963]
_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
[
Mg Mg0 2 0.2024 0.5000 0.4876 1
Co Co1 2 0.0062 0.0000 0.9968 1
Co Co2 2 0.0305 0.0000 0.5038 1
Co Co3 2 0.3947 0.0000 0.2437 1
Co Co4 2 0.4608 0.0000 0.7655 1
O O5 4 0.0062 0.3077 0.5039 1
O O6 4 0.4836 0.1953 0.0108 1
O O7 2 0.1732 0.0000 0.2562 1
O O8 2 0.3785 0.5000 0.7234 1
F F9 2 0.2137 0.0000 0.7558 1
F F10 2 0.3283 0.5000 0.2377 1
]
|
agm005041576
|
GaHNaO3
|
data_[Na2Ga2H2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2108]
_cell_length_b [3.0957]
_cell_length_c [7.2437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaGaHO3]
_chemical_formula_sum '[Na2 Ga2 H2 O6]'
_cell_volume [132.9153]
_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 0.0400 0.2500 0.2949 1
Ga Ga1 2 0.4704 0.2500 0.6782 1
H H2 2 0.3035 0.2500 0.9543 1
O O3 2 0.2379 0.2500 0.8086 1
O O4 2 0.3176 0.7500 0.5001 1
O O5 2 0.3579 0.2500 0.1863 1
]
|
agm002730075
|
Co2SSr
|
data_[Sr4Co8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3184]
_cell_length_b [6.3184]
_cell_length_c [6.3184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrCo2S]
_chemical_formula_sum '[Sr4 Co8 S4]'
_cell_volume [252.2426]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.5000 1
Co Co1 8 0.2500 0.2500 0.2500 1
S S2 4 0.0000 0.0000 0.0000 1
]
|
agm004548485
|
Ag2BaCd2Na2
|
data_[Ba3Na6Cd6Ag6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9657]
_cell_length_b [4.9657]
_cell_length_c [28.7909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaNa2(CdAg)2]
_chemical_formula_sum '[Ba3 Na6 Cd6 Ag6]'
_cell_volume [614.8285]
_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 0.0000 1
Na Na1 6 0.0000 0.0000 0.1350 1
Cd Cd2 6 0.0000 0.0000 0.2526 1
Ag Ag3 6 0.0000 0.0000 0.4145 1
]
|
agm005653189
|
As2PTm3
|
data_[Tm48As32P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.0505]
_cell_length_b [11.3864]
_cell_length_c [24.1380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Tm3As2P]
_chemical_formula_sum '[Tm48 As32 P16]'
_cell_volume [2212.6197]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 32 0.0027 0.2474 0.0845 1
Tm Tm1 16 0.0059 0.2500 0.2500 1
As As2 16 0.0000 0.0000 0.2504 1
As As3 16 0.0000 0.0000 0.4172 1
P P4 16 0.0000 0.0000 0.0833 1
]
|
oqmd-2094402
|
BCoMgZn
|
data_[Mg4Zn4Co4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.6874]
_cell_length_b [5.6874]
_cell_length_c [5.6874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgZnCoB]
_chemical_formula_sum '[Mg4 Zn4 Co4 B4]'
_cell_volume [183.9688]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2500 0.2500 0.7500 1
Zn Zn1 4 0.0000 0.0000 0.5000 1
Co Co2 4 0.2500 0.2500 0.2500 1
B B3 4 0.0000 0.0000 0.0000 1
]
|
oqmd-6012217
|
N2OPmSb
|
data_[Pm4Sb4N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [8.1299]
_cell_length_b [5.6814]
_cell_length_c [5.6680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [PmSbN2O]
_chemical_formula_sum '[Pm4 Sb4 N8 O4]'
_cell_volume [261.8017]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.2500 0.5228 0.7126 1
Sb Sb1 4 0.0000 0.0000 0.7152 1
N N2 8 0.0608 0.7491 0.9649 1
O O3 4 0.2500 0.1017 0.7230 1
]
|
agm002980658
|
Ge2ReTa2
|
data_[Ta4Re2Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Re 1.9000 1.3500 0.7125
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.4046]
_cell_length_b [6.4046]
_cell_length_c [3.9962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ta2ReGe2]
_chemical_formula_sum '[Ta4 Re2 Ge4]'
_cell_volume [163.9207]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.1637 0.6637 0.5000 1
Re Re1 2 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.1397 0.3603 0.0000 1
]
|
agm004158238
|
FeOsW2
|
data_[Fe1Os1W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Os 2.2000 1.3000 0.6730
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1209]
_cell_length_b [3.1209]
_cell_length_c [6.0247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [FeOsW2]
_chemical_formula_sum '[Fe1 Os1 W2]'
_cell_volume [58.6795]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.4885 1
Os Os1 1 0.5000 0.5000 0.7438 1
W W2 1 0.0000 0.0000 0.9935 1
W W3 1 0.5000 0.5000 0.2742 1
]
|
agm001452229
|
CdGa2VZr
|
data_[Zr1V1Cd1Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6560]
_cell_length_b [4.6560]
_cell_length_c [4.9440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrVCdGa2]
_chemical_formula_sum '[Zr1 V1 Cd1 Ga2]'
_cell_volume [107.1764]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.5000 0.5000 0.5000 1
V V1 1 0.0000 0.0000 0.0000 1
Cd Cd2 1 0.0000 0.0000 0.5000 1
Ga Ga3 2 0.0000 0.5000 0.0000 1
]
|
agm005815327
|
Cs3H2Sb
|
data_[Cs6Sb2H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1546]
_cell_length_b [6.1710]
_cell_length_c [14.6836]
_cell_angle_alpha [90.8995]
_cell_angle_beta [90.1599]
_cell_angle_gamma [90.0661]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs3SbH2]
_chemical_formula_sum '[Cs6 Sb2 H4]'
_cell_volume [467.0042]
_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 0.2486 0.2650 0.3372 1
Cs Cs1 2 0.2498 0.2385 0.6080 1
Cs Cs2 2 0.2499 0.7467 0.9115 1
Sb Sb3 2 0.2575 0.7579 0.1798 1
H H4 2 0.0857 0.2457 0.8161 1
H H5 2 0.2507 0.7419 0.5453 1
]
|
agm004437608
|
AlCrY2
|
data_[Y6Al3Cr3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.4580]
_cell_length_b [3.4580]
_cell_length_c [28.5971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Y2AlCr]
_chemical_formula_sum '[Y6 Al3 Cr3]'
_cell_volume [296.1371]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 3 0.0000 0.0000 0.7621 1
Y Y1 3 0.0000 0.0000 0.9886 1
Al Al2 3 0.0000 0.0000 0.5109 1
Cr Cr3 3 0.0000 0.0000 0.2385 1
]
|
agm005121555
|
BaKNa2
|
data_[K3Ba3Na6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3016]
_cell_length_b [4.3016]
_cell_length_c [40.1547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KBaNa2]
_chemical_formula_sum '[K3 Ba3 Na6]'
_cell_volume [643.4570]
_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
[
K K0 3 0.0000 0.0000 0.3333 1
Ba Ba1 3 0.0000 0.0000 0.5001 1
Na Na2 3 0.0000 0.0000 0.7519 1
Na Na3 3 0.0000 0.0000 0.9148 1
]
|
agm004143727
|
AsBrW2
|
data_[As2W4Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.2744]
_cell_length_b [3.3016]
_cell_length_c [7.7581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AsW2Br]
_chemical_formula_sum '[As2 W4 Br2]'
_cell_volume [211.1232]
_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
[
As As0 2 0.4931 0.0000 0.6339 1
W W1 2 0.0985 0.0000 0.8992 1
W W2 2 0.2795 0.5000 0.7548 1
Br Br3 2 0.1289 0.0000 0.2121 1
]
|
agm001717116
|
I2PtTeZn
|
data_[Zn1Te1Pt1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
Pt 2.2800 1.3500 0.8050
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.6089]
_cell_length_b [5.6089]
_cell_length_c [5.2391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZnTePtI2]
_chemical_formula_sum '[Zn1 Te1 Pt1 I2]'
_cell_volume [164.8192]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.5000 0.5000 0.5000 1
Te Te1 1 0.0000 0.0000 0.5000 1
Pt Pt2 1 0.0000 0.0000 0.0000 1
I I3 2 0.0000 0.5000 0.0000 1
]
|
oqmd-5516344
|
AlRhZr
|
data_[Zr3Al3Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.1365]
_cell_length_b [7.1365]
_cell_length_c [3.5622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [ZrAlRh]
_chemical_formula_sum '[Zr3 Al3 Rh3]'
_cell_volume [157.1174]
_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
[
Zr Zr0 3 0.0000 0.4087 0.5000 1
Al Al1 3 0.0000 0.7458 0.0000 1
Rh Rh2 2 0.3333 0.6667 0.0000 1
Rh Rh3 1 0.0000 0.0000 0.5000 1
]
|
agm003771761
|
Cd6HoSm
|
data_[Sm2Ho2Cd12]
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
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.9031]
_cell_length_b [7.1695]
_cell_length_c [10.9858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SmHoCd6]
_chemical_formula_sum '[Sm2 Ho2 Cd12]'
_cell_volume [386.1849]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.5000 0.0000 0.3866 1
Ho Ho1 2 0.0000 0.0000 0.1126 1
Cd Cd2 4 0.0000 0.2149 0.8431 1
Cd Cd3 4 0.5000 0.2177 0.6555 1
Cd Cd4 2 0.0000 0.0000 0.5782 1
Cd Cd5 2 0.5000 0.0000 0.9250 1
]
|
agm004143879
|
FeHgTc2
|
data_[Fe1Tc2Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Tc 1.9000 1.3500 0.7417
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.8741]
_cell_length_b [2.8741]
_cell_length_c [7.6198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [FeTc2Hg]
_chemical_formula_sum '[Fe1 Tc2 Hg1]'
_cell_volume [62.9417]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.4768 1
Tc Tc1 1 0.0000 0.0000 0.0350 1
Tc Tc2 1 0.5000 0.5000 0.2462 1
Hg Hg3 1 0.5000 0.5000 0.7420 1
]
|
agm005575962
|
Al3Ni2Sm3
|
data_[Sm12Al12Ni8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0566]
_cell_length_b [15.1687]
_cell_length_c [5.4967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm3Al3Ni2]
_chemical_formula_sum '[Sm12 Al12 Ni8]'
_cell_volume [671.7416]
_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 8 0.0381 0.6111 0.6082 1
Sm Sm1 4 0.1842 0.7500 0.1074 1
Al Al2 8 0.1772 0.5341 0.1061 1
Al Al3 4 0.1633 0.2500 0.0911 1
Ni Ni4 8 0.1079 0.1050 0.8747 1
]
|
agm001936235
|
NdScY2
|
data_[Nd3Y6Sc3]
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
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5375]
_cell_length_b [3.5375]
_cell_length_c [34.2629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdY2Sc]
_chemical_formula_sum '[Nd3 Y6 Sc3]'
_cell_volume [371.3199]
_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 3 -0.0000 -0.0000 0.5000 1
Y Y1 6 0.0000 0.0000 0.2542 1
Sc Sc2 3 0.0000 0.0000 0.0000 1
]
|
agm002340499
|
H4UZn
|
data_[U4Zn4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [4.5203]
_cell_length_b [11.1122]
_cell_length_c [4.1785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [UZnH4]
_chemical_formula_sum '[U4 Zn4 H16]'
_cell_volume [209.8878]
_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
[
U U0 4 0.2500 0.1414 0.0651 1
Zn Zn1 4 0.2500 0.4227 0.0665 1
H H2 8 0.0387 0.1931 0.5600 1
H H3 4 0.0000 0.0000 0.2754 1
H H4 4 0.2500 0.4345 0.4733 1
]
|
oqmd-6237340
|
CrP2RbS5Se2
|
data_[Rb2Cr2P4Se4S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.7622]
_cell_length_b [9.8814]
_cell_length_c [6.8014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [RbCrP2Se2S5]
_chemical_formula_sum '[Rb2 Cr2 P4 Se4 S10]'
_cell_volume [583.8830]
_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 0.8923 0.5000 1
Cr Cr1 2 0.0000 0.4842 0.0000 1
P P2 4 0.2009 0.1438 0.0740 1
Se Se3 4 0.1559 0.5119 0.7141 1
S S4 4 0.1490 0.3190 0.2064 1
S S5 4 0.1771 0.6526 0.1604 1
S S6 2 0.0000 0.0187 0.0000 1
]
|
agm002974642
|
CuSe2Te2
|
data_[Cu2Te4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.5719]
_cell_length_b [7.5719]
_cell_length_c [4.6265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Cu(TeSe)2]
_chemical_formula_sum '[Cu2 Te4 Se4]'
_cell_volume [265.2512]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
Te Te1 4 0.2034 0.2966 0.0000 1
Se Se2 4 0.1679 0.6679 0.5000 1
]
|
agm2000124928
|
N2Na
|
data_[Na2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.3421]
_cell_length_b [4.7696]
_cell_length_c [17.7443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [NaN2]
_chemical_formula_sum '[Na2 N4]'
_cell_volume [282.8537]
_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 0.4283 1
N N1 4 0.0000 0.1240 0.5773 1
]
|
agm004826293
|
CeSe4Th2Tm
|
data_[Ce1Tm1Th2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Tm 1.2500 1.7500 1.0950
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0803]
_cell_length_b [4.1022]
_cell_length_c [7.3660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CeTm(ThSe2)2]
_chemical_formula_sum '[Ce1 Tm1 Th2 Se4]'
_cell_volume [202.6644]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Tm Tm1 1 0.5000 0.5000 0.0000 1
Th Th2 1 0.0000 0.5000 0.5000 1
Th Th3 1 0.5000 0.0000 0.5000 1
Se Se4 2 0.2543 0.5000 0.2397 1
Se Se5 2 0.2625 0.0000 0.7654 1
]
|
agm001158549
|
AcCaEu2
|
data_[Ca1Ac1Eu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ac 1.1000 1.9500 1.2600
Eu 1.2000 1.8500 1.1985
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9163]
_cell_length_b [3.9163]
_cell_length_c [11.2355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaAcEu2]
_chemical_formula_sum '[Ca1 Ac1 Eu2]'
_cell_volume [172.3196]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.5000 0.5000 1
Ac Ac1 1 0.5000 0.5000 0.0000 1
Eu Eu2 2 0.0000 0.0000 0.2495 1
]
|
agm005748536
|
NSnTi2
|
data_[Ti2Sn1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.0477]
_cell_length_b [3.0477]
_cell_length_c [7.2683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ti2SnN]
_chemical_formula_sum '[Ti2 Sn1 N1]'
_cell_volume [58.4647]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.6667 0.3333 0.3217 1
Sn Sn1 1 0.3333 0.6667 0.0000 1
N N2 1 0.0000 0.0000 0.5000 1
]
|
agm002178381
|
Cu5PTl
|
data_[Tl1Cu5P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9508]
_cell_length_b [3.9508]
_cell_length_c [6.4904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TlCu5P]
_chemical_formula_sum '[Tl1 Cu5 P1]'
_cell_volume [101.3088]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.5000 0.5000 0.0000 1
Cu Cu1 4 0.0000 0.5000 0.3004 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
P P3 1 0.0000 0.0000 0.5000 1
]
|
oqmd-6512057
|
Bi2Mg2NaRb
|
data_[Rb1Na1Mg2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.8507]
_cell_length_b [4.8507]
_cell_length_c [8.5605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [RbNa(MgBi)2]
_chemical_formula_sum '[Rb1 Na1 Mg2 Bi2]'
_cell_volume [201.4208]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.3578 1
Na Na1 1 0.0000 0.0000 0.6758 1
Mg Mg2 2 0.0000 0.5000 0.9933 1
Bi Bi3 1 0.0000 0.0000 0.1984 1
Bi Bi4 1 0.5000 0.5000 0.7814 1
]
|
agm001811331
|
CaCd2Cs
|
data_[Cs1Ca1Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2335]
_cell_length_b [4.2335]
_cell_length_c [8.6875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsCaCd2]
_chemical_formula_sum '[Cs1 Ca1 Cd2]'
_cell_volume [155.7046]
_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
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
Ca Ca1 1 0.5000 0.5000 0.0000 1
Cd Cd2 2 0.0000 0.0000 0.1742 1
]
|
agm005730258
|
B10NiPa2
|
data_[Pa4Ni2B20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.5516]
_cell_length_b [11.0081]
_cell_length_c [4.1180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Pa2NiB10]
_chemical_formula_sum '[Pa4 Ni2 B20]'
_cell_volume [251.6634]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 4 0.1870 0.3611 0.5000 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
B B2 8 0.1997 0.1138 0.3026 1
B B3 4 0.0299 0.1876 0.0000 1
B B4 4 0.1254 0.5392 0.0000 1
B B5 4 0.1559 0.6979 0.0000 1
]
|
agm002690467
|
Li2NSr
|
data_[Sr4Li8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1755]
_cell_length_b [6.1755]
_cell_length_c [6.1755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrLi2N]
_chemical_formula_sum '[Sr4 Li8 N4]'
_cell_volume [235.5126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.5000 1
Li Li1 8 0.2500 0.2500 0.2500 1
N N2 4 0.0000 0.0000 0.0000 1
]
|
agm002620418
|
Ge3PtV
|
data_[V1Ge3Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6920]
_cell_length_b [4.6920]
_cell_length_c [4.6920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [VGe3Pt]
_chemical_formula_sum '[V1 Ge3 Pt1]'
_cell_volume [103.2969]
_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
[
V V0 1 0.0000 0.0000 0.0000 1
Ge Ge1 3 0.0000 0.0000 0.5000 1
Pt Pt2 1 0.5000 0.5000 0.5000 1
]
|
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