Database
stringlengths 6
13
| Reduced Formula
stringlengths 1
23
| CIF
stringlengths 760
15.5k
|
---|---|---|
agm001217182
|
DyNd2Tm
|
data_[Nd2Dy1Tm1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1130]
_cell_length_b [5.1130]
_cell_length_c [5.0291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Nd2DyTm]
_chemical_formula_sum '[Nd2 Dy1 Tm1]'
_cell_volume [131.4733]
_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 2 0.0000 0.5000 0.0000 1
Dy Dy1 1 0.5000 0.5000 0.5000 1
Tm Tm2 1 0.0000 0.0000 0.5000 1
]
|
oqmd-2315760
|
Pd2RhSb
|
data_[Sb4Pd8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3688]
_cell_length_b [6.3688]
_cell_length_c [6.3688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SbPd2Rh]
_chemical_formula_sum '[Sb4 Pd8 Rh4]'
_cell_volume [258.3273]
_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
[
Sb Sb0 4 0.0000 0.0000 0.5000 1
Pd Pd1 4 0.0000 0.0000 0.0000 1
Pd Pd2 4 0.2500 0.2500 0.2500 1
Rh Rh3 4 0.2500 0.2500 0.7500 1
]
|
oqmd-9752704
|
Cu17Ge
|
data_[Cu34Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.0869]
_cell_length_b [5.0869]
_cell_length_c [31.8742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cu17Ge]
_chemical_formula_sum '[Cu34 Ge2]'
_cell_volume [714.2928]
_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 6 0.0011 0.5006 0.3033 1
Cu Cu1 6 0.1664 0.3328 0.6314 1
Cu Cu2 6 0.1666 0.3332 0.4343 1
Cu Cu3 6 0.1668 0.3336 0.2363 1
Cu Cu4 3 0.0000 0.5000 0.5000 1
Cu Cu5 2 0.0000 0.0000 0.3032 1
Cu Cu6 2 0.3333 0.6667 0.3686 1
Cu Cu7 2 0.3333 0.6667 0.5658 1
Cu Cu8 1 0.0000 0.0000 0.5000 1
Ge Ge9 2 0.3333 0.6667 0.7666 1
]
|
agm001532741
|
Cu2MnNPt
|
data_[Mn1Cu2Pt1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7479]
_cell_length_b [4.7479]
_cell_length_c [4.8399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MnCu2PtN]
_chemical_formula_sum '[Mn1 Cu2 Pt1 N1]'
_cell_volume [109.1015]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.5000 1
Cu Cu1 2 0.0000 0.5000 0.0000 1
Pt Pt2 1 0.0000 0.0000 0.0000 1
N N3 1 0.5000 0.5000 0.5000 1
]
|
agm005992741
|
Au3Nd4Rh
|
data_[Nd4Rh1Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Rh 2.2800 1.3500 0.7450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.9130]
_cell_length_b [4.7377]
_cell_length_c [11.0832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Nd4RhAu3]
_chemical_formula_sum '[Nd4 Rh1 Au3]'
_cell_volume [205.4711]
_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 0.1360 1
Nd Nd1 1 0.0000 0.5000 0.8744 1
Nd Nd2 1 0.5000 0.0000 0.6382 1
Nd Nd3 1 0.5000 0.5000 0.3460 1
Rh Rh4 1 0.5000 0.5000 0.0886 1
Au Au5 1 0.0000 0.0000 0.4138 1
Au Au6 1 0.0000 0.5000 0.5863 1
Au Au7 1 0.5000 0.0000 0.9167 1
]
|
agm005947767
|
Ho3PmSc3
|
data_[Pm6Ho18Sc18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ho 1.2300 1.7500 1.0410
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.3187]
_cell_length_b [8.3187]
_cell_length_c [20.9215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pm(HoSc)3]
_chemical_formula_sum '[Pm6 Ho18 Sc18]'
_cell_volume [1253.8324]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 6 0.0000 0.0000 0.3491 1
Ho Ho1 18 0.0537 0.4494 0.8804 1
Sc Sc2 18 0.0058 0.2251 0.0573 1
]
|
agm001328186
|
CdCeOsSc
|
data_[Ce4Sc4Cd4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sc 1.3600 1.6000 0.8850
Cd 1.6900 1.5500 1.0900
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.9883]
_cell_length_b [6.9883]
_cell_length_c [6.9883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CeScCdOs]
_chemical_formula_sum '[Ce4 Sc4 Cd4 Os4]'
_cell_volume [341.2817]
_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 0.0000 1
Sc Sc1 4 0.0000 0.0000 0.5000 1
Cd Cd2 4 0.2500 0.2500 0.2500 1
Os Os3 4 0.2500 0.2500 0.7500 1
]
|
agm002533575
|
CoN3Si
|
data_[Co1Si1N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5392]
_cell_length_b [3.5392]
_cell_length_c [3.5392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CoSiN3]
_chemical_formula_sum '[Co1 Si1 N3]'
_cell_volume [44.3306]
_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
[
Co Co0 1 0.5000 0.5000 0.5000 1
Si Si1 1 0.0000 0.0000 0.0000 1
N N2 3 0.0000 0.0000 0.5000 1
]
|
agm003023747
|
HgSn2Ti2
|
data_[Ti4Sn4Hg2]
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
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.3516]
_cell_length_b [8.3516]
_cell_length_c [3.0883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ti2Sn2Hg]
_chemical_formula_sum '[Ti4 Sn4 Hg2]'
_cell_volume [215.4103]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.1219 0.6219 0.5000 1
Sn Sn1 4 0.1717 0.3283 0.0000 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
]
|
agm003479084
|
InPr2Zn5
|
data_[Pr4Zn10In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [6.6590]
_cell_length_b [6.6590]
_cell_length_c [7.9640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Pr2Zn5In]
_chemical_formula_sum '[Pr4 Zn10 In2]'
_cell_volume [353.1392]
_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 4 0.0000 0.5000 0.2319 1
Zn Zn1 8 0.2010 0.2010 0.4819 1
Zn Zn2 2 0.0000 0.0000 0.7530 1
In In3 2 0.0000 0.0000 0.1336 1
]
|
agm001979106
|
BrCa2Tm
|
data_[Ca6Tm3Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tm 1.2500 1.7500 1.0950
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7842]
_cell_length_b [3.7842]
_cell_length_c [31.2105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2TmBr]
_chemical_formula_sum '[Ca6 Tm3 Br3]'
_cell_volume [387.0706]
_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
[
Ca Ca0 6 0.0000 0.0000 0.2602 1
Tm Tm1 3 -0.0000 -0.0000 0.5000 1
Br Br2 3 0.0000 0.0000 0.0000 1
]
|
agm001040487
|
GaLaPm
|
data_[La2Pm2Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pm 1.1300 1.8500 1.1100
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.9459]
_cell_length_b [4.9459]
_cell_length_c [7.5716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaPmGa]
_chemical_formula_sum '[La2 Pm2 Ga2]'
_cell_volume [185.2155]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.7468 1
Pm Pm1 2 0.0000 0.5000 0.2629 1
Ga Ga2 2 0.0000 0.0000 0.0000 1
]
|
agm005824763
|
Mg2Nd6Y
|
data_[Nd12Y2Mg4]
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
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [6.1945]
_cell_length_b [10.6326]
_cell_length_c [8.8343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [Nd6YMg2]
_chemical_formula_sum '[Nd12 Y2 Mg4]'
_cell_volume [581.8645]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.2438 0.4150 0.6622 1
Nd Nd1 4 0.0000 0.1735 0.0000 1
Y Y2 2 0.0000 0.5000 0.0000 1
Mg Mg3 4 0.2500 0.2500 0.3283 1
]
|
agm005583379
|
Mn3O12Pa4
|
data_[Pa8Mn6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [8.3408]
_cell_length_b [8.3408]
_cell_length_c [8.3408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Pa4Mn3O12]
_chemical_formula_sum '[Pa8 Mn6 O24]'
_cell_volume [580.2639]
_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 8 0.2500 0.2500 0.2500 1
Mn Mn1 6 0.0000 0.0000 0.5000 1
O O2 24 0.0000 0.1820 0.3184 1
]
|
agm005743989
|
Co4Hf11In9
|
data_[Hf22In18Co8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
In 1.7800 1.5500 0.9400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [13.8430]
_cell_length_b [20.5104]
_cell_length_c [3.3363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Hf11In9Co4]
_chemical_formula_sum '[Hf22 In18 Co8]'
_cell_volume [947.2517]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 8 0.2493 0.3302 0.0000 1
Hf Hf1 4 0.0000 0.1499 0.0000 1
Hf Hf2 4 0.0000 0.3761 0.0000 1
Hf Hf3 4 0.1816 0.5000 0.0000 1
Hf Hf4 2 0.0000 0.0000 0.0000 1
In In5 8 0.1057 0.2572 0.5000 1
In In6 8 0.1494 0.0719 0.5000 1
In In7 2 0.0000 0.5000 0.5000 1
Co Co8 8 0.1507 0.3974 0.5000 1
]
|
agm2000000688
|
CaH2
|
data_[Ca4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [7.3023]
_cell_length_b [7.3023]
_cell_length_c [17.2391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [CaH2]
_chemical_formula_sum '[Ca4 H8]'
_cell_volume [796.1014]
_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 3 0.0000 0.5000 0.5181 1
Ca Ca1 1 0.0000 0.0000 0.4541 1
H H2 6 0.1813 0.3626 0.4706 1
H H3 2 0.3333 0.6667 0.5840 1
]
|
agm005486359
|
C4Pb3
|
data_[Pb3C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [7.5786]
_cell_length_b [7.5786]
_cell_length_c [2.8431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Pb3C4]
_chemical_formula_sum '[Pb3 C4]'
_cell_volume [141.4168]
_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
[
Pb Pb0 3 0.0000 0.5000 0.0000 1
C C1 2 0.0000 0.0000 0.2513 1
C C2 2 0.3333 0.6667 0.5000 1
]
|
agm006115498
|
AlCu4Zn5
|
data_[Al2Zn10Cu8]
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
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9652]
_cell_length_b [3.9610]
_cell_length_c [6.3408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlZn5Cu4]
_chemical_formula_sum '[Al2 Zn10 Cu8]'
_cell_volume [285.5259]
_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 0.0000 1
Zn Zn1 4 0.1731 0.0000 0.6236 1
Zn Zn2 4 0.1732 0.0000 0.2210 1
Zn Zn3 2 0.0000 0.5000 0.5000 1
Cu Cu4 4 0.0224 0.0000 0.7730 1
Cu Cu5 4 0.1758 0.5000 0.9288 1
]
|
agm004666266
|
AlCu6Ga2Pm3
|
data_[Pm3Al1Ga2Cu6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.5759]
_cell_length_b [5.5759]
_cell_length_c [8.4772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pm3Al(GaCu3)2]
_chemical_formula_sum '[Pm3 Al1 Ga2 Cu6]'
_cell_volume [228.2470]
_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
[
Pm Pm0 2 0.3333 0.6667 0.6206 1
Pm Pm1 1 0.0000 0.0000 0.0000 1
Al Al2 1 0.0000 0.0000 0.5000 1
Ga Ga3 2 0.3333 0.6667 0.0244 1
Cu Cu4 6 0.1797 0.3593 0.2773 1
]
|
agm005009142
|
AsH2MgSr
|
data_[Sr4Mg4As4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3090]
_cell_length_b [11.6002]
_cell_length_c [6.5474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrMgAsH2]
_chemical_formula_sum '[Sr4 Mg4 As4 H8]'
_cell_volume [327.2737]
_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 0.2786 0.2500 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
As As2 4 0.0000 0.4475 0.7500 1
H H3 8 0.0000 0.1650 0.5605 1
]
|
agm001264470
|
AcHgSn
|
data_[Ac1Sn1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.8384]
_cell_length_b [4.8384]
_cell_length_c [4.6732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [AcSnHg]
_chemical_formula_sum '[Ac1 Sn1 Hg1]'
_cell_volume [94.7419]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 1 0.0000 0.0000 0.3493 1
Sn Sn1 1 0.6667 0.3333 0.9038 1
Hg Hg2 1 0.3333 0.6667 0.7470 1
]
|
agm001026259
|
BIrRb
|
data_[Rb2B2Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9948]
_cell_length_b [3.9948]
_cell_length_c [10.7424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [RbBIr]
_chemical_formula_sum '[Rb2 B2 Ir2]'
_cell_volume [171.4354]
_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 0.5000 0.7783 1
B B1 2 0.0000 0.5000 0.4357 1
Ir Ir2 2 0.0000 0.0000 0.5000 1
]
|
mp-674646
|
Bi6Ca4O13
|
data_[Ca4Bi6O13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.7128]
_cell_length_b [4.6111]
_cell_length_c [23.6986]
_cell_angle_alpha [91.5478]
_cell_angle_beta [90.8470]
_cell_angle_gamma [90.1695]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca4Bi6O13]
_chemical_formula_sum '[Ca4 Bi6 O13]'
_cell_volume [405.5283]
_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 0.1655 0.5747 0.7217 1
Ca Ca1 1 0.2238 0.5918 0.8737 1
Ca Ca2 1 0.6898 0.0842 0.7977 1
Ca Ca3 1 0.7508 0.0968 0.9455 1
Bi Bi4 1 0.1381 0.5100 0.5376 1
Bi Bi5 1 0.1508 0.0098 0.1715 1
Bi Bi6 1 0.3778 0.0991 0.4074 1
Bi Bi7 1 0.5554 0.4065 0.0673 1
Bi Bi8 1 0.5584 0.0609 0.6368 1
Bi Bi9 1 0.8753 0.4590 0.3020 1
O O10 1 0.1211 0.0737 0.5705 1
O O11 1 0.1444 0.4392 0.1344 1
O O12 1 0.1710 0.0731 0.7088 1
O O13 1 0.1994 0.0910 0.8562 1
O O14 1 0.2282 0.1617 0.0092 1
O O15 1 0.3257 0.5161 0.3692 1
O O16 1 0.3272 0.2467 0.2557 1
O O17 1 0.4613 0.5653 0.6260 1
O O18 1 0.5998 0.3836 0.4855 1
O O19 1 0.6245 0.9919 0.1175 1
O O20 1 0.6685 0.5821 0.7763 1
O O21 1 0.7274 0.6026 0.9248 1
O O22 1 0.8439 0.0603 0.3527 1
]
|
agm004041213
|
AuBaW2
|
data_[Ba3W6Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
W 2.3600 1.3500 0.7667
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9620]
_cell_length_b [2.9620]
_cell_length_c [32.9378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaW2Au]
_chemical_formula_sum '[Ba3 W6 Au3]'
_cell_volume [250.2611]
_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
W W1 6 0.0000 0.0000 0.2371 1
Au Au2 3 -0.0000 -0.0000 0.5000 1
]
|
agm003731407
|
MnPaPt3
|
data_[Pa2Mn2Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.4189]
_cell_length_b [6.4189]
_cell_length_c [5.1945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [PaMnPt3]
_chemical_formula_sum '[Pa2 Mn2 Pt6]'
_cell_volume [185.3505]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 2 0.3333 0.6667 0.2500 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Pt Pt2 6 0.1947 0.3893 0.7500 1
]
|
agm005004786
|
BaBiHg2Tl
|
data_[Ba2Tl2Hg4Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.9364]
_cell_length_b [5.1892]
_cell_length_c [13.2523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaTlHg2Bi]
_chemical_formula_sum '[Ba2 Tl2 Hg4 Bi2]'
_cell_volume [339.4654]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.5455 1
Tl Tl1 2 0.0000 0.5000 0.3061 1
Hg Hg2 2 0.0000 0.0000 0.9415 1
Hg Hg3 2 0.0000 0.5000 0.8282 1
Bi Bi4 2 0.0000 0.0000 0.1666 1
]
|
agm003765047
|
CdLiTl6
|
data_[Li1Tl6Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8955]
_cell_length_b [6.0691]
_cell_length_c [6.5371]
_cell_angle_alpha [86.9943]
_cell_angle_beta [88.9158]
_cell_angle_gamma [80.7914]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiTl6Cd]
_chemical_formula_sum '[Li1 Tl6 Cd1]'
_cell_volume [230.5538]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.5000 1
Tl Tl1 2 0.0143 0.7508 0.4351 1
Tl Tl2 2 0.2539 0.5062 0.9184 1
Tl Tl3 2 0.4687 0.0384 0.2537 1
Cd Cd4 1 0.0000 0.0000 0.0000 1
]
|
agm003757238
|
AuCu4Ni
|
data_[Cu16Ni4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2650]
_cell_length_b [6.6256]
_cell_length_c [4.4499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu4NiAu]
_chemical_formula_sum '[Cu16 Ni4 Au4]'
_cell_volume [322.3304]
_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
[
Cu Cu0 8 0.1196 0.1882 0.5699 1
Cu Cu1 4 0.0000 0.1904 0.0000 1
Cu Cu2 4 0.1688 0.5000 0.3006 1
Ni Ni3 4 0.0485 0.5000 0.7646 1
Au Au4 4 0.2113 0.0000 0.1270 1
]
|
oqmd-2071930
|
Cs2O5V2
|
data_[Cs2V2O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8794]
_cell_length_b [3.8794]
_cell_length_c [9.1576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cs2V2O5]
_chemical_formula_sum '[Cs2 V2 O5]'
_cell_volume [137.8208]
_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 0.0000 0.0000 0.0000 1
Cs Cs1 1 0.0000 0.0000 0.5000 1
V V2 2 0.5000 0.5000 0.2923 1
O O3 4 0.0000 0.5000 0.2542 1
O O4 1 0.5000 0.5000 0.5000 1
]
|
agm005999599
|
Pd4Pu3Sm
|
data_[Sm1Pu3Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Pu 1.2800 1.7500 0.9675
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.5042]
_cell_length_b [5.0130]
_cell_length_c [10.0788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [SmPu3Pd4]
_chemical_formula_sum '[Sm1 Pu3 Pd4]'
_cell_volume [177.0511]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 1 0.5000 0.5000 0.0000 1
Pu Pu1 2 0.5000 0.0000 0.2549 1
Pu Pu2 1 0.5000 0.5000 0.5000 1
Pd Pd3 2 0.0000 0.5000 0.2468 1
Pd Pd4 1 0.0000 0.0000 0.0000 1
Pd Pd5 1 0.0000 0.0000 0.5000 1
]
|
agm002549838
|
CuNaNb3
|
data_[Na1Nb3Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6525]
_cell_length_b [4.6525]
_cell_length_c [4.6525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaNb3Cu]
_chemical_formula_sum '[Na1 Nb3 Cu1]'
_cell_volume [100.7040]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1
Nb Nb1 3 0.0000 0.0000 0.5000 1
Cu Cu2 1 0.5000 0.5000 0.5000 1
]
|
agm005590594
|
PrSm3Tm2
|
data_[Pr4Sm12Tm8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2054]
_cell_length_b [3.6198]
_cell_length_c [17.8203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrSm3Tm2]
_chemical_formula_sum '[Pr4 Sm12 Tm8]'
_cell_volume [798.8093]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1784 0.5000 0.7657 1
Sm Sm1 4 0.0699 0.0000 0.2645 1
Sm Sm2 4 0.0985 0.5000 0.0942 1
Sm Sm3 4 0.2080 0.0000 0.5799 1
Tm Tm4 4 0.0240 0.5000 0.4171 1
Tm Tm5 4 0.1432 0.0000 0.9329 1
]
|
agm001003542
|
BiLiTi
|
data_[Li4Ti4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.6028]
_cell_length_b [3.6028]
_cell_length_c [21.9006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LiTiBi]
_chemical_formula_sum '[Li4 Ti4 Bi4]'
_cell_volume [284.2766]
_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 0.4266 1
Ti Ti1 4 0.0000 0.0000 0.2812 1
Bi Bi2 4 0.0000 0.0000 0.1466 1
]
|
agm001937736
|
AgBi2Cd
|
data_[Cd3Ag3Bi6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4174]
_cell_length_b [3.4174]
_cell_length_c [33.3523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CdAgBi2]
_chemical_formula_sum '[Cd3 Ag3 Bi6]'
_cell_volume [337.3201]
_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
[
Cd Cd0 3 -0.0000 -0.0000 0.5000 1
Ag Ag1 3 0.0000 0.0000 0.0000 1
Bi Bi2 6 0.0000 0.0000 0.0868 1
]
|
agm001994299
|
Co2PaRh
|
data_[Pa3Co6Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Co 1.8800 1.3500 0.7683
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2785]
_cell_length_b [4.2785]
_cell_length_c [11.3851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PaCo2Rh]
_chemical_formula_sum '[Pa3 Co6 Rh3]'
_cell_volume [180.4921]
_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
[
Pa Pa0 3 -0.0000 -0.0000 0.5000 1
Co Co1 6 0.0000 0.0000 0.2253 1
Rh Rh2 3 0.0000 0.0000 0.0000 1
]
|
agm004932381
|
Ac2AuInPd6
|
data_[Ac12In6Pd36Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.7197]
_cell_length_b [6.7197]
_cell_length_c [35.9513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ac2InPd6Au]
_chemical_formula_sum '[Ac12 In6 Pd36 Au6]'
_cell_volume [1405.8622]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 6 0.0000 0.0000 0.1245 1
Ac Ac1 6 0.0000 0.0000 0.2876 1
In In2 6 0.0000 0.0000 0.4245 1
Pd Pd3 18 0.0631 0.5316 0.3018 1
Pd Pd4 18 0.0698 0.5349 0.8710 1
Au Au5 3 -0.0000 -0.0000 0.5000 1
Au Au6 3 0.0000 0.0000 0.0000 1
]
|
agm003727114
|
BrCl3Re
|
data_[Re4Br4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9819]
_cell_length_b [5.9816]
_cell_length_c [12.0885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReBrCl3]
_chemical_formula_sum '[Re4 Br4 Cl12]'
_cell_volume [596.2221]
_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
[
Re Re0 4 0.3855 0.0172 0.3142 1
Br Br1 4 0.1709 0.7038 0.6332 1
Cl Cl2 4 0.2091 0.2366 0.8095 1
Cl Cl3 4 0.3862 0.7048 0.9820 1
Cl Cl4 4 0.4011 0.2485 0.6581 1
]
|
agm006045830
|
Ga2Pr4S
|
data_[Pr8Ga4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6008]
_cell_length_b [4.3310]
_cell_length_c [8.8372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr4Ga2S]
_chemical_formula_sum '[Pr8 Ga4 S2]'
_cell_volume [396.0939]
_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 4 0.0846 0.0000 0.3740 1
Pr Pr1 4 0.1745 0.5000 0.0860 1
Ga Ga2 4 0.1160 0.5000 0.6630 1
S S3 2 0.0000 0.0000 0.0000 1
]
|
agm004707195
|
B4O12PmV3
|
data_[Pm3V9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.7049]
_cell_length_b [9.7049]
_cell_length_c [7.7672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [PmV3(BO3)4]
_chemical_formula_sum '[Pm3 V9 B12 O36]'
_cell_volume [633.5473]
_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
[
Pm Pm0 3 0.0000 0.0000 0.0000 1
V V1 9 0.0000 0.5517 0.0000 1
B B2 9 0.0000 0.4465 0.5000 1
B B3 3 0.0000 0.0000 0.5000 1
O O4 18 0.0242 0.2125 0.1825 1
O O5 9 0.0000 0.5899 0.5000 1
O O6 9 0.0000 0.8570 0.5000 1
]
|
agm002798450
|
AgBe2Zr
|
data_[Zr4Be8Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Be 1.5700 1.0500 0.5900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.1272]
_cell_length_b [4.1272]
_cell_length_c [15.8282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ZrBe2Ag]
_chemical_formula_sum '[Zr4 Be8 Ag4]'
_cell_volume [269.6150]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.5000 1
Be Be1 8 0.0000 0.2500 0.1250 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
]
|
agm003697244
|
Cd6ErTm8
|
data_[Er3Tm24Cd18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.8589]
_cell_length_b [8.8589]
_cell_length_c [18.9414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Er(Tm4Cd3)2]
_chemical_formula_sum '[Er3 Tm24 Cd18]'
_cell_volume [1287.3639]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 3 0.0000 0.0000 0.0000 1
Tm Tm1 18 0.0002 0.6665 0.8844 1
Tm Tm2 6 0.0000 0.0000 0.3337 1
Cd Cd3 18 0.0001 0.3338 0.9470 1
]
|
agm002798804
|
BeMoSc2
|
data_[Sc8Be4Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Be 1.5700 1.0500 0.5900
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.1962]
_cell_length_b [7.1962]
_cell_length_c [5.4205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sc2BeMo]
_chemical_formula_sum '[Sc8 Be4 Mo4]'
_cell_volume [280.7054]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.2234 0.2500 0.6250 1
Be Be1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
]
|
agm004086251
|
CTa2W
|
data_[Ta6W3C3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0779]
_cell_length_b [3.0779]
_cell_length_c [21.4127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ta2WC]
_chemical_formula_sum '[Ta6 W3 C3]'
_cell_volume [175.6725]
_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
[
Ta Ta0 6 0.0000 0.0000 0.2268 1
W W1 3 0.0000 0.0000 0.0000 1
C C2 3 -0.0000 -0.0000 0.5000 1
]
|
agm005587672
|
Ag2Cl6Pb
|
data_[Ag8Pb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.4657]
_cell_length_b [9.6531]
_cell_length_c [7.5872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ag2PbCl6]
_chemical_formula_sum '[Ag8 Pb4 Cl24]'
_cell_volume [1071.7374]
_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
[
Ag Ag0 8 0.2459 0.1248 0.2264 1
Pb Pb1 4 0.0000 0.1800 0.7500 1
Cl Cl2 8 0.0847 0.1631 0.1545 1
Cl Cl3 8 0.0947 0.4189 0.7100 1
Cl Cl4 8 0.2116 0.1249 0.7607 1
]
|
agm2000140222
|
NbNpSe4
|
data_[Np2Nb2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.1517]
_cell_length_b [3.7557]
_cell_length_c [18.3976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NpNbSe4]
_chemical_formula_sum '[Np2 Nb2 Se8]'
_cell_volume [908.7218]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Np Np0 2 0.3601 0.2500 0.5015 1
Nb Nb1 2 0.1041 0.7500 0.5023 1
Se Se2 2 0.0406 0.2500 0.5923 1
Se Se3 2 0.1873 0.2500 0.4164 1
Se Se4 2 0.2686 0.7500 0.5908 1
Se Se5 2 0.4607 0.7500 0.4146 1
]
|
agm003486761
|
Sm2Tb6Tl
|
data_[Tb12Sm4Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5186]
_cell_length_b [10.2254]
_cell_length_c [15.9843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tb6Sm2Tl]
_chemical_formula_sum '[Tb12 Sm4 Tl2]'
_cell_volume [575.1075]
_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 8 0.0000 0.1625 0.1765 1
Tb Tb1 4 0.0000 0.1945 0.5000 1
Sm Sm2 4 0.0000 0.5000 0.1538 1
Tl Tl3 2 0.0000 0.0000 0.0000 1
]
|
agm003716049
|
AcDySn3
|
data_[Ac8Dy8Sn24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Dy 1.2200 1.7500 1.1310
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1648]
_cell_length_b [17.2447]
_cell_length_c [6.4923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AcDySn3]
_chemical_formula_sum '[Ac8 Dy8 Sn24]'
_cell_volume [1249.8764]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 8 0.1684 0.4266 0.9336 1
Dy Dy1 4 0.0000 0.0794 0.2500 1
Dy Dy2 4 0.0000 0.2304 0.7500 1
Sn Sn3 8 0.1069 0.3649 0.4371 1
Sn Sn4 8 0.1416 0.0782 0.6602 1
Sn Sn5 8 0.1643 0.2312 0.1764 1
]
|
agm003749616
|
CeN4P
|
data_[Ce2P2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [5.6299]
_cell_length_b [5.6299]
_cell_length_c [4.4605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [CePN4]
_chemical_formula_sum '[Ce2 P2 N8]'
_cell_volume [141.3819]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.5000 1
P P1 2 0.0000 0.5000 0.0000 1
N N2 8 0.1765 0.3235 0.8031 1
]
|
mp-1199776
|
C9H28INSn3
|
data_[Sn24H224C72I8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [16.5705]
_cell_length_b [16.5705]
_cell_length_c [16.5705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Sn3H28C9IN]
_chemical_formula_sum '[Sn24 H224 C72 I8 N8]'
_cell_volume [4549.9521]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 12 0.0364 0.2163 0.1657 1
Sn Sn1 12 0.0373 0.2880 0.6784 1
H H2 12 0.0011 0.8966 0.9371 1
H H3 12 0.0035 0.3911 0.8042 1
H H4 12 0.0077 0.1314 0.6410 1
H H5 12 0.0107 0.5678 0.3873 1
H H6 12 0.0214 0.0656 0.2931 1
H H7 12 0.0248 0.7543 0.1872 1
H H8 12 0.0276 0.8266 0.4352 1
H H9 12 0.0308 0.5343 0.7013 1
H H10 12 0.0335 0.2942 0.8424 1
H H11 12 0.0485 0.3280 0.2837 1
H H12 12 0.0552 0.1377 0.7378 1
H H13 12 0.0655 0.8073 0.6989 1
H H14 12 0.0661 0.3652 0.1021 1
H H15 12 0.0790 0.6017 0.3103 1
H H16 12 0.0818 0.2337 0.3236 1
H H17 12 0.0874 0.6413 0.4098 1
H H18 12 0.0917 0.8536 0.8959 1
H H19 12 0.1152 0.1458 0.6485 1
H H20 4 0.1913 0.1913 0.1913 1
H H21 4 0.1945 0.3055 0.6945 1
C C22 12 0.0020 0.8257 0.7037 1
C C23 12 0.0306 0.8408 0.9183 1
C C24 12 0.0355 0.2633 0.2868 1
C C25 12 0.0358 0.3118 0.0774 1
C C26 12 0.0449 0.6195 0.3640 1
C C27 12 0.0565 0.1597 0.6756 1
I I28 4 0.1998 0.8002 0.3002 1
I I29 4 0.2019 0.7019 0.7981 1
N N30 4 0.1553 0.1553 0.1553 1
N N31 4 0.1585 0.3415 0.6585 1
]
|
agm005564401
|
Ac5In2Te2
|
data_[Ac20In8Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [17.0719]
_cell_length_b [8.8317]
_cell_length_c [8.8627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ac5(InTe)2]
_chemical_formula_sum '[Ac20 In8 Te8]'
_cell_volume [1336.2545]
_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
[
Ac Ac0 16 0.1393 0.1705 0.6646 1
Ac Ac1 4 0.0000 0.0000 0.0000 1
In In2 8 0.0000 0.1242 0.3789 1
Te Te3 8 0.1987 0.0000 0.0000 1
]
|
agm003860295
|
CaCl2Cr
|
data_[Ca1Cr1Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.6699]
_cell_length_b [4.1384]
_cell_length_c [6.2433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CaCrCl2]
_chemical_formula_sum '[Ca1 Cr1 Cl2]'
_cell_volume [94.8215]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.5000 0.5000 1
Cr Cr1 1 0.5000 0.5000 0.0000 1
Cl Cl2 1 0.0000 0.0000 0.0000 1
Cl Cl3 1 0.5000 0.0000 0.5000 1
]
|
agm005741791
|
AgBr5Tl
|
data_[Tl4Ag4Br20]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0056]
_cell_length_b [12.3648]
_cell_length_c [9.9174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlAgBr5]
_chemical_formula_sum '[Tl4 Ag4 Br20]'
_cell_volume [1068.5536]
_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
[
Tl Tl0 4 0.0000 0.1388 0.2500 1
Ag Ag1 4 0.0000 0.5000 0.0000 1
Br Br2 8 0.0201 0.2421 0.4855 1
Br Br3 8 0.2028 0.0297 0.8447 1
Br Br4 4 0.0000 0.4285 0.7500 1
]
|
agm2000015359
|
Al2Te3
|
data_[Al4Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [18.0542]
_cell_length_b [6.7632]
_cell_length_c [10.1235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Al2Te3]
_chemical_formula_sum '[Al4 Te6]'
_cell_volume [1236.1250]
_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 0.5000 0.0462 0.2500 1
Al Al1 2 0.5000 0.5000 0.0000 1
Te Te2 4 0.4154 0.2000 0.0749 1
Te Te3 2 0.5000 0.3378 0.7500 1
]
|
agm005947690
|
P3Ru5Sc
|
data_[Sc4P12Ru20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.9936]
_cell_length_b [12.6423]
_cell_length_c [13.9109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ScP3Ru5]
_chemical_formula_sum '[Sc4 P12 Ru20]'
_cell_volume [526.4721]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.1670 0.2500 1
P P1 8 0.0000 0.3668 0.5537 1
P P2 4 0.0000 0.1257 0.7500 1
Ru Ru3 8 0.0000 0.1954 0.5871 1
Ru Ru4 8 0.0000 0.4877 0.1583 1
Ru Ru5 4 0.0000 0.0000 0.0000 1
]
|
agm003732036
|
AlDy3Hg
|
data_[Dy6Al2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.1285]
_cell_length_b [8.1285]
_cell_length_c [4.9719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Dy3AlHg]
_chemical_formula_sum '[Dy6 Al2 Hg2]'
_cell_volume [284.4921]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 6 0.1931 0.3861 0.7500 1
Al Al1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.3333 0.6667 0.2500 1
]
|
agm005840284
|
Ag4Pm2Sm
|
data_[Pm4Sm2Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Sm 1.1700 1.8500 1.2290
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.4350]
_cell_length_b [5.4350]
_cell_length_c [12.8411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Pm2SmAg4]
_chemical_formula_sum '[Pm4 Sm2 Ag8]'
_cell_volume [379.3229]
_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
[
Pm Pm0 4 0.0000 0.0000 0.2788 1
Sm Sm1 2 0.0000 0.0000 0.0000 1
Ag Ag2 8 0.0000 0.5000 0.1183 1
]
|
oqmd-8880426
|
F4Te
|
data_[Te2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9577]
_cell_length_b [5.0336]
_cell_length_c [5.7979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5207]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeF4]
_chemical_formula_sum '[Te2 F8]'
_cell_volume [121.9989]
_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
[
Te Te0 2 0.0000 0.0000 0.5000 1
F F1 4 0.1170 0.6356 0.3864 1
F F2 4 0.4119 0.1848 0.6244 1
]
|
agm005860925
|
Ag2Er8Pb
|
data_[Er16Ag4Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3059]
_cell_length_b [5.1285]
_cell_length_c [8.1816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er8Ag2Pb]
_chemical_formula_sum '[Er16 Ag4 Pb2]'
_cell_volume [606.4980]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0621 0.0000 0.7277 1
Er Er1 4 0.1012 0.5000 0.4665 1
Er Er2 4 0.1544 0.0000 0.2155 1
Er Er3 4 0.1867 0.5000 0.9662 1
Ag Ag4 4 0.2113 0.0000 0.6203 1
Pb Pb5 2 0.0000 0.5000 0.0000 1
]
|
agm003027231
|
Bi2InY2
|
data_[Y4In2Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.4700]
_cell_length_b [8.4700]
_cell_length_c [4.2020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Y2InBi2]
_chemical_formula_sum '[Y4 In2 Bi4]'
_cell_volume [301.4550]
_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 0.1480 0.3520 0.0000 1
In In1 2 0.0000 0.0000 0.0000 1
Bi Bi2 4 0.1588 0.6588 0.5000 1
]
|
agm005159323
|
MnPb2S5Sc
|
data_[Sc4Mn4Pb8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Mn 1.5500 1.4000 0.6483
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8458]
_cell_length_b [17.2106]
_cell_length_c [12.5775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ScMnPb2S5]
_chemical_formula_sum '[Sc4 Mn4 Pb8 S20]'
_cell_volume [832.4869]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.2017 0.0268 1
Mn Mn1 4 0.0000 0.4415 0.4350 1
Pb Pb2 4 0.0000 0.1253 0.3205 1
Pb Pb3 4 0.0000 0.1274 0.6697 1
S S4 4 0.0000 0.0466 0.0334 1
S S5 4 0.0000 0.2938 0.6660 1
S S6 4 0.0000 0.3129 0.3854 1
S S7 4 0.0000 0.3488 0.0087 1
S S8 4 0.0000 0.4968 0.7786 1
]
|
agm005990493
|
Fe8HoMg3
|
data_[Ho3Mg9Fe24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.9723]
_cell_length_b [4.9723]
_cell_length_c [24.2530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HoMg3Fe8]
_chemical_formula_sum '[Ho3 Mg9 Fe24]'
_cell_volume [519.2942]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 3 0.0000 0.0000 0.8755 1
Mg Mg1 3 0.0000 0.0000 0.0024 1
Mg Mg2 3 0.0000 0.0000 0.3746 1
Mg Mg3 3 0.0000 0.0000 0.4969 1
Fe Fe4 9 0.0003 0.5002 0.9392 1
Fe Fe5 9 0.1671 0.3342 0.7694 1
Fe Fe6 3 0.0000 0.0000 0.1874 1
Fe Fe7 3 0.0000 0.0000 0.6872 1
]
|
agm004436794
|
NiOsP2
|
data_[Ni2P4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [2.7888]
_cell_length_b [5.0020]
_cell_length_c [7.7250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [NiP2Os]
_chemical_formula_sum '[Ni2 P4 Os2]'
_cell_volume [107.7600]
_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
[
Ni Ni0 2 0.0000 0.5000 0.0000 1
P P1 4 0.0000 0.0000 0.2429 1
Os Os2 2 0.0000 0.5000 0.5000 1
]
|
agm005955956
|
Ac6ErNd3
|
data_[Ac12Nd6Er2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Nd 1.1400 1.8500 1.2765
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1726]
_cell_length_b [7.4596]
_cell_length_c [9.4261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac6Nd3Er]
_chemical_formula_sum '[Ac12 Nd6 Er2]'
_cell_volume [827.6674]
_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
[
Ac Ac0 8 0.1669 0.2449 0.2982 1
Ac Ac1 4 0.1294 0.5000 0.9065 1
Nd Nd2 4 0.0873 0.0000 0.6606 1
Nd Nd3 2 0.0000 0.0000 0.0000 1
Er Er4 2 0.0000 0.5000 0.5000 1
]
|
agm004682910
|
CrO8Pr3Rb3
|
data_[Rb9Pr9Cr3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.0552]
_cell_length_b [7.0552]
_cell_length_c [19.8903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb3Pr3CrO8]
_chemical_formula_sum '[Rb9 Pr9 Cr3 O24]'
_cell_volume [857.4218]
_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 9 0.0000 0.5000 0.0000 1
Pr Pr1 9 0.0000 0.5000 0.5000 1
Cr Cr2 3 0.0000 0.0000 0.5000 1
O O3 18 0.0370 0.5185 0.2222 1
O O4 6 0.0000 0.0000 0.2277 1
]
|
agm004642300
|
Mn2S6Tl3Tm
|
data_[Tm2Mn4Tl6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4701]
_cell_length_b [11.1616]
_cell_length_c [7.8047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TmMn2(TlS2)3]
_chemical_formula_sum '[Tm2 Mn4 Tl6 S12]'
_cell_volume [542.2435]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.0000 0.0000 0.0000 1
Mn Mn1 4 0.0000 0.3334 0.0000 1
Tl Tl2 4 0.0000 0.1608 0.5000 1
Tl Tl3 2 0.0000 0.5000 0.5000 1
S S4 8 0.2404 0.1807 0.1840 1
S S5 4 0.1984 0.5000 0.1790 1
]
|
agm005955420
|
Li3NdTl4
|
data_[Li9Nd3Tl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0176]
_cell_length_b [5.0176]
_cell_length_c [25.9967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3NdTl4]
_chemical_formula_sum '[Li9 Nd3 Tl12]'
_cell_volume [566.8035]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.2474 1
Li Li1 3 -0.0000 -0.0000 0.5000 1
Nd Nd2 3 0.0000 0.0000 0.0000 1
Tl Tl3 6 0.0000 0.0000 0.1296 1
Tl Tl4 6 0.0000 0.0000 0.3865 1
]
|
agm001047603
|
AuPPa
|
data_[Pa6P6Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5450]
_cell_length_b [4.5450]
_cell_length_c [24.4310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PaPAu]
_chemical_formula_sum '[Pa6 P6 Au6]'
_cell_volume [437.0528]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 6 0.0000 0.0000 0.2631 1
P P1 6 0.0000 0.0000 0.3751 1
Au Au2 6 0.0000 0.0000 0.1360 1
]
|
agm001653562
|
CdCoGa2Mg
|
data_[Mg1Cd1Ga2Co1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5669]
_cell_length_b [4.5669]
_cell_length_c [4.9079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgCdGa2Co]
_chemical_formula_sum '[Mg1 Cd1 Ga2 Co1]'
_cell_volume [102.3623]
_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 0.5000 1
Cd Cd1 1 0.5000 0.5000 0.5000 1
Ga Ga2 2 0.0000 0.5000 0.0000 1
Co Co3 1 0.0000 0.0000 0.0000 1
]
|
agm004167554
|
Al2HgTa
|
data_[Ta1Al2Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5450]
_cell_length_b [3.5450]
_cell_length_c [5.7213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TaAl2Hg]
_chemical_formula_sum '[Ta1 Al2 Hg1]'
_cell_volume [71.9008]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.5000 0.5000 0.7753 1
Al Al1 1 0.0000 0.0000 0.9899 1
Al Al2 1 0.5000 0.5000 0.2499 1
Hg Hg3 1 0.0000 0.0000 0.4849 1
]
|
agm2000137799
|
AuTeTl
|
data_[Tl2Te2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.6698]
_cell_length_b [4.6698]
_cell_length_c [20.1279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TlTeAu]
_chemical_formula_sum '[Tl2 Te2 Au2]'
_cell_volume [438.9335]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.5000 0.6274 1
Te Te1 2 0.0000 0.5000 0.4127 1
Au Au2 2 0.0000 0.0000 0.5000 1
]
|
agm002904563
|
As2BrZn
|
data_[Zn4As8Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [3.9586]
_cell_length_b [3.9586]
_cell_length_c [23.0144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [ZnAs2Br]
_chemical_formula_sum '[Zn4 As8 Br4]'
_cell_volume [360.6437]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.5000 1
As As1 8 0.1896 0.2500 0.6250 1
Br Br2 4 0.0000 0.0000 0.0000 1
]
|
agm001069522
|
Nb2PS4
|
data_[Nb4P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4797]
_cell_length_b [4.4797]
_cell_length_c [12.7676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nb2PS4]
_chemical_formula_sum '[Nb4 P2 S8]'
_cell_volume [256.2209]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.3756 1
P P1 2 0.0000 0.0000 0.0000 1
S S2 4 0.0000 0.0000 0.1832 1
S S3 4 0.0000 0.5000 0.0000 1
]
|
oqmd-5646758
|
Cl4CuK
|
data_[K4Cu4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2120]
_cell_length_b [5.6218]
_cell_length_c [9.6057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KCuCl4]
_chemical_formula_sum '[K4 Cu4 Cl16]'
_cell_volume [643.5786]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2415 0.7500 1
Cu Cu1 4 0.2500 0.2500 0.5000 1
Cl Cl2 8 0.0678 0.2566 0.4349 1
Cl Cl3 8 0.2389 0.0345 0.1527 1
]
|
agm005708938
|
CoMgO2
|
data_[Mg8Co8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.0558]
_cell_length_b [12.0938]
_cell_length_c [5.2236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgCoO2]
_chemical_formula_sum '[Mg8 Co8 O16]'
_cell_volume [312.3083]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0605 0.7500 1
Mg Mg1 4 0.0000 0.3146 0.7500 1
Co Co2 4 0.0000 0.1898 0.2500 1
Co Co3 4 0.0000 0.4357 0.2500 1
O O4 8 0.2473 0.8124 0.2554 1
O O5 8 0.2475 0.0626 0.2467 1
]
|
agm003897314
|
Ca2PtSr
|
data_[Sr3Ca6Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1713]
_cell_length_b [4.1713]
_cell_length_c [30.2118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrCa2Pt]
_chemical_formula_sum '[Sr3 Ca6 Pt3]'
_cell_volume [455.2404]
_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
[
Sr Sr0 3 0.0000 0.0000 0.0000 1
Ca Ca1 6 0.0000 0.0000 0.2177 1
Pt Pt2 3 -0.0000 -0.0000 0.5000 1
]
|
agm004745281
|
HoIn2NdZn2
|
data_[Nd1Ho1Zn2In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ho 1.2300 1.7500 1.0410
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.6999]
_cell_length_b [4.6999]
_cell_length_c [7.4139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NdHo(ZnIn)2]
_chemical_formula_sum '[Nd1 Ho1 Zn2 In2]'
_cell_volume [141.8249]
_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
Ho Ho1 1 0.0000 0.0000 0.5000 1
Zn Zn2 2 0.3333 0.6667 0.2779 1
In In3 2 0.3333 0.6667 0.7371 1
]
|
mp-770630
|
B3Cr2Li2O9Rb
|
data_[Rb2Li4Cr4B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.6727]
_cell_length_b [5.2953]
_cell_length_c [12.9315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [RbLi2Cr2(BO3)3]
_chemical_formula_sum '[Rb2 Li4 Cr4 B6 O18]'
_cell_volume [388.1128]
_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 0.2472 0.7500 1
Li Li1 4 0.4883 0.0994 0.8542 1
Cr Cr2 4 0.2668 0.3545 0.0291 1
B B3 4 0.2156 0.1965 0.4602 1
B B4 2 0.5000 0.3926 0.2500 1
O O5 4 0.0708 0.3870 0.4197 1
O O6 4 0.1934 0.0528 0.9400 1
O O7 4 0.3911 0.2917 0.5309 1
O O8 4 0.4076 0.2456 0.1660 1
O O9 2 0.5000 0.3507 0.7500 1
]
|
agm004788969
|
Ac4HgIrRh2
|
data_[Ac8Hg2Ir2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Hg 2.0000 1.5000 1.2450
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [7.5316]
_cell_length_b [7.9548]
_cell_length_c [8.2073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [Ac4HgIrRh2]
_chemical_formula_sum '[Ac8 Hg2 Ir2 Rh4]'
_cell_volume [491.7154]
_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
[
Ac Ac0 8 0.2410 0.2122 0.6814 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
Ir Ir2 2 0.0000 0.0000 0.5000 1
Rh Rh3 4 0.0000 0.5000 0.3390 1
]
|
agm004996794
|
Ho2PmScTb
|
data_[Tb4Pm4Ho8Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pm 1.1300 1.8500 1.1100
Ho 1.2300 1.7500 1.0410
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.1862]
_cell_length_b [11.2407]
_cell_length_c [7.0751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TbPmHo2Sc]
_chemical_formula_sum '[Tb4 Pm4 Ho8 Sc4]'
_cell_volume [651.0416]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.2663 0.2500 1
Pm Pm1 4 0.0000 0.2696 0.7500 1
Ho Ho2 8 0.1969 0.5000 0.0000 1
Sc Sc3 4 0.0000 0.0040 0.7500 1
]
|
agm004904705
|
BaIO8Tb2
|
data_[Ba1Tb2I1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.0057]
_cell_length_b [7.4618]
_cell_length_c [5.0441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaTb2IO8]
_chemical_formula_sum '[Ba1 Tb2 I1 O8]'
_cell_volume [188.4004]
_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 0.0000 0.5000 0.0000 1
Tb Tb1 2 0.5000 0.2311 0.5000 1
I I2 1 0.0000 0.0000 0.0000 1
O O3 4 0.1734 0.1843 0.1959 1
O O4 2 0.2832 0.0000 0.7429 1
O O5 2 0.3980 0.5000 0.6884 1
]
|
agm001061184
|
FeMgRh
|
data_[Mg3Fe3Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.2888]
_cell_length_b [6.2888]
_cell_length_c [4.1095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [MgFeRh]
_chemical_formula_sum '[Mg3 Fe3 Rh3]'
_cell_volume [140.7525]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 0.0000 0.4322 0.0000 1
Fe Fe1 3 0.0000 0.7636 0.5000 1
Rh Rh2 2 0.3333 0.6667 0.5000 1
Rh Rh3 1 0.0000 0.0000 0.0000 1
]
|
oqmd-5393069
|
Ba2HfW
|
data_[Ba8Hf4W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.6786]
_cell_length_b [7.6786]
_cell_length_c [7.6786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba2HfW]
_chemical_formula_sum '[Ba8 Hf4 W4]'
_cell_volume [452.7290]
_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 0.0000 1
Ba Ba1 4 0.2500 0.2500 0.7500 1
Hf Hf2 4 0.0000 0.0000 0.5000 1
W W3 4 0.2500 0.2500 0.2500 1
]
|
agm005134723
|
Ho5Ir2RuTl2
|
data_[Ho10Tl4Ir4Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tl 1.6200 1.9000 1.3325
Ir 2.2000 1.3500 0.7650
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [11.6808]
_cell_length_b [11.6808]
_cell_length_c [3.5147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ho5Tl2Ir2Ru]
_chemical_formula_sum '[Ho10 Tl4 Ir4 Ru2]'
_cell_volume [479.5469]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.0665 0.8060 0.5000 1
Ho Ho1 2 0.0000 0.5000 0.5000 1
Tl Tl2 4 0.1769 0.3231 0.0000 1
Ir Ir3 4 0.1352 0.6352 0.0000 1
Ru Ru4 2 0.0000 0.0000 0.0000 1
]
|
agm005631260
|
Cd9In3Mg2
|
data_[Mg4Cd18In6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.7054]
_cell_length_b [8.4877]
_cell_length_c [17.8649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2(Cd3In)3]
_chemical_formula_sum '[Mg4 Cd18 In6]'
_cell_volume [713.4946]
_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 0.0000 0.2730 0.5000 1
Cd Cd1 8 0.0000 0.2378 0.1203 1
Cd Cd2 8 0.0000 0.3331 0.7145 1
Cd Cd3 2 0.0000 0.5000 0.0000 1
In In4 4 0.0000 0.0000 0.3707 1
In In5 2 0.0000 0.0000 0.0000 1
]
|
agm001082981
|
Ag2FNd4
|
data_[Nd8Ag4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.9592]
_cell_length_b [4.9592]
_cell_length_c [15.4203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nd4Ag2F]
_chemical_formula_sum '[Nd8 Ag4 F2]'
_cell_volume [379.2357]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.1896 1
Nd Nd1 4 0.0000 0.5000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.3760 1
F F3 2 0.0000 0.0000 0.0000 1
]
|
agm004276837
|
IrMg2W
|
data_[Mg4Ir2W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ir 2.2000 1.3500 0.7650
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8432]
_cell_length_b [3.8432]
_cell_length_c [8.8977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Mg2IrW]
_chemical_formula_sum '[Mg4 Ir2 W2]'
_cell_volume [131.4190]
_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 0.0000 0.5000 0.2500 1
Ir Ir1 2 0.0000 0.0000 0.0000 1
W W2 2 0.0000 0.0000 0.5000 1
]
|
agm004117796
|
CoPW2
|
data_[Co2P2W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [2.9475]
_cell_length_b [4.2809]
_cell_length_c [8.4729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CoPW2]
_chemical_formula_sum '[Co2 P2 W4]'
_cell_volume [106.9098]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.5342 1
P P1 2 0.0000 0.5000 0.2318 1
W W2 2 0.0000 0.0000 0.9708 1
W W3 2 0.0000 0.5000 0.7632 1
]
|
agm001458843
|
BCu2ReTc
|
data_[Cu2Re1Tc1B1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Re 1.9000 1.3500 0.7125
Tc 1.9000 1.3500 0.7417
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9009]
_cell_length_b [3.9009]
_cell_length_c [4.1608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cu2ReTcB]
_chemical_formula_sum '[Cu2 Re1 Tc1 B1]'
_cell_volume [63.3168]
_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
[
Cu Cu0 2 0.0000 0.5000 0.0000 1
Tc Tc1 1 0.0000 0.0000 0.5000 1
Re Re2 1 0.5000 0.5000 0.5000 1
B B3 1 0.0000 0.0000 0.0000 1
]
|
agm005965631
|
La3NiZn3
|
data_[La6Zn6Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.8289]
_cell_length_b [4.5939]
_cell_length_c [19.5617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [La3Zn3Ni]
_chemical_formula_sum '[La6 Zn6 Ni2]'
_cell_volume [344.0846]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0059 1
La La1 2 0.0000 0.5000 0.1777 1
La La2 2 0.0000 0.5000 0.8104 1
Zn Zn3 2 0.0000 0.0000 0.4391 1
Zn Zn4 2 0.0000 0.5000 0.3642 1
Zn Zn5 2 0.0000 0.5000 0.6332 1
Ni Ni6 2 0.0000 0.0000 0.5694 1
]
|
agm005935788
|
Ac3Au3Sn
|
data_[Ac12Sn4Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9613]
_cell_length_b [4.5541]
_cell_length_c [16.3926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6919]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac3SnAu3]
_chemical_formula_sum '[Ac12 Sn4 Au12]'
_cell_volume [840.7385]
_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
[
Ac Ac0 4 0.0279 0.5000 0.3869 1
Ac Ac1 4 0.0993 0.5000 0.9217 1
Ac Ac2 4 0.2424 0.5000 0.2268 1
Sn Sn3 4 0.2393 0.0000 0.3893 1
Au Au4 4 0.0169 0.0000 0.2274 1
Au Au5 4 0.1227 0.0000 0.0759 1
Au Au6 4 0.1283 0.0000 0.5412 1
]
|
agm003353324
|
Ac2La7Pm3
|
data_[Ac2La7Pm3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
La 1.1000 1.9500 1.1720
Pm 1.1300 1.8500 1.1100
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.1058]
_cell_length_b [3.7348]
_cell_length_c [20.0098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ac2La7Pm3]
_chemical_formula_sum '[Ac2 La7 Pm3]'
_cell_volume [455.4529]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.1686 0.5000 0.1737 1
La La1 2 0.2579 0.5000 0.5315 1
Ac Ac2 2 0.3062 0.5000 0.7036 1
La La3 2 0.3316 0.0000 0.8590 1
La La4 1 0.0000 0.0000 0.0000 1
Pm Pm5 2 0.2083 0.0000 0.3691 1
Pm Pm6 1 0.5000 0.5000 0.0000 1
]
|
agm004668442
|
Cs3O8RbV2
|
data_[Cs3Rb1V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.6248]
_cell_length_b [6.6248]
_cell_length_c [8.6598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs3RbV2O8]
_chemical_formula_sum '[Cs3 Rb1 V2 O8]'
_cell_volume [329.1420]
_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 2 0.3333 0.6667 0.6809 1
Cs Cs1 1 0.0000 0.0000 0.0000 1
Rb Rb2 1 0.0000 0.0000 0.5000 1
V V3 2 0.3333 0.6667 0.2211 1
O O4 6 0.1902 0.3804 0.2882 1
O O5 2 0.3333 0.6667 0.0198 1
]
|
agm004617830
|
GaI6K3Na2
|
data_[K6Na4Ga2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.2200]
_cell_length_b [4.8410]
_cell_length_c [9.7661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Na2GaI6]
_chemical_formula_sum '[K6 Na4 Ga2 I12]'
_cell_volume [974.9733]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1653 0.0000 0.8337 1
K K1 2 0.0000 0.5000 0.5000 1
Na Na2 4 0.1679 0.0000 0.3351 1
Ga Ga3 2 0.0000 0.5000 0.0000 1
I I4 4 0.0066 0.0000 0.2417 1
I I5 4 0.1634 0.5000 0.0995 1
I I6 4 0.1719 0.5000 0.5702 1
]
|
agm004259745
|
KTcY
|
data_[K1Y1Tc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [5.3751]
_cell_length_b [5.3751]
_cell_length_c [2.8413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [KYTc]
_chemical_formula_sum '[K1 Y1 Tc1]'
_cell_volume [71.0930]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1
Y Y1 1 0.3333 0.6667 0.5000 1
Tc Tc2 1 0.6667 0.3333 0.0000 1
]
|
agm003683081
|
DyLa8Tb5
|
data_[La16Tb10Dy2]
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
Dy 1.2200 1.7500 1.1310
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.8458]
_cell_length_b [9.8458]
_cell_length_c [10.3709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [La8Tb5Dy]
_chemical_formula_sum '[La16 Tb10 Dy2]'
_cell_volume [1005.3608]
_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 8 0.0676 0.6692 0.4078 1
La La1 8 0.0872 0.8163 0.7465 1
Tb Tb2 8 0.1048 0.7982 0.0735 1
Tb Tb3 2 0.0000 0.0000 0.5000 1
Dy Dy4 2 0.0000 0.5000 0.7500 1
]
|
agm002944311
|
Ag2AuSe2
|
data_[Ag4Au2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9063]
_cell_length_b [3.9063]
_cell_length_c [14.1678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ag2AuSe2]
_chemical_formula_sum '[Ag4 Au2 Se4]'
_cell_volume [216.1936]
_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
[
Ag Ag0 4 0.0000 0.5000 0.2500 1
Au Au1 2 0.0000 0.0000 0.0000 1
Se Se2 4 0.0000 0.0000 0.3887 1
]
|
agm004756714
|
BaHgMg2Sn2
|
data_[Ba2Mg4Sn4Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.7913]
_cell_length_b [9.2039]
_cell_length_c [5.3185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [BaMg2Sn2Hg]
_chemical_formula_sum '[Ba2 Mg4 Sn4 Hg2]'
_cell_volume [381.3927]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.0000 1
Mg Mg1 4 0.1802 0.3011 0.5000 1
Sn Sn2 4 0.2109 0.6916 0.5000 1
Hg Hg3 2 0.0000 0.0000 0.0000 1
]
|
agm004096967
|
BaBrCr
|
data_[Ba4Cr4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.7600]
_cell_length_b [7.7600]
_cell_length_c [7.7600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaCrBr]
_chemical_formula_sum '[Ba4 Cr4 Br4]'
_cell_volume [467.2868]
_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 0.0000 1
Cr Cr1 4 0.2500 0.2500 0.7500 1
Br Br2 4 0.0000 0.0000 0.5000 1
]
|
agm003422292
|
CdHg3Sc2
|
data_[Sc16Cd8Hg24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.4343]
_cell_length_b [9.7440]
_cell_length_c [16.7902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Sc2CdHg3]
_chemical_formula_sum '[Sc16 Cd8 Hg24]'
_cell_volume [1052.6706]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.2480 0.0000 0.0000 1
Sc Sc1 8 0.2500 0.2500 0.2500 1
Cd Cd2 8 0.0000 0.0000 0.3330 1
Hg Hg3 16 0.0000 0.2472 0.4158 1
Hg Hg4 8 0.0000 0.0000 0.1670 1
]
|
agm002146547
|
CuGeSe
|
data_[Cu4Ge4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.0344]
_cell_length_b [6.0544]
_cell_length_c [6.0743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [CuGeSe]
_chemical_formula_sum '[Cu4 Ge4 Se4]'
_cell_volume [221.9204]
_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
[
Cu Cu0 4 0.0039 0.2422 0.5019 1
Ge Ge1 4 0.1237 0.6190 0.3777 1
Se Se2 4 0.1150 0.1365 0.1185 1
]
|
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