Database
stringlengths 6
13
| Reduced Formula
stringlengths 1
23
| CIF
stringlengths 760
15.5k
|
|---|---|---|
oqmd-6807487
|
AgAu4HoMg2
|
data_[Ho1Mg2Ag1Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7991]
_cell_length_b [4.7991]
_cell_length_c [6.7507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HoMg2AgAu4]
_chemical_formula_sum '[Ho1 Mg2 Ag1 Au4]'
_cell_volume [155.4774]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.0000 0.0000 0.5000 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
Mg Mg2 1 0.5000 0.5000 0.5000 1
Ag Ag3 1 0.5000 0.5000 0.0000 1
Au Au4 4 0.0000 0.5000 0.2430 1
]
|
agm002713579
|
Cd2MoNb
|
data_[Nb4Cd8Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cd 1.6900 1.5500 1.0900
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6681]
_cell_length_b [6.6681]
_cell_length_c [6.6681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NbCd2Mo]
_chemical_formula_sum '[Nb4 Cd8 Mo4]'
_cell_volume [296.4916]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.0000 1
Cd Cd1 8 0.2500 0.2500 0.2500 1
Mo Mo2 4 0.0000 0.0000 0.5000 1
]
|
agm004652621
|
CeP6Sm2U3
|
data_[Ce2Sm4U6P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sm 1.1700 1.8500 1.2290
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9140]
_cell_length_b [11.9741]
_cell_length_c [7.0446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeSm2(UP2)3]
_chemical_formula_sum '[Ce2 Sm4 U6 P12]'
_cell_volume [551.0982]
_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 0.0000 1
Sm Sm1 4 0.0000 0.3335 0.0000 1
U U2 4 0.0000 0.1672 0.5000 1
U U3 2 0.0000 0.5000 0.5000 1
P P4 8 0.2465 0.3338 0.7376 1
P P5 4 0.2448 0.0000 0.7377 1
]
|
agm004535455
|
Ac2Au4Li3Tl
|
data_[Li3Ac2Tl1Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ac 1.1000 1.9500 1.2600
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.5120]
_cell_length_b [4.5120]
_cell_length_c [11.3360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Li3Ac2TlAu4]
_chemical_formula_sum '[Li3 Ac2 Tl1 Au4]'
_cell_volume [230.7777]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.1056 1
Li Li1 1 0.0000 0.0000 0.5000 1
Ac Ac2 2 0.0000 0.5000 0.7673 1
Tl Tl3 1 0.5000 0.5000 0.5000 1
Au Au4 2 0.0000 0.5000 0.3320 1
Au Au5 1 0.0000 0.0000 0.0000 1
Au Au6 1 0.5000 0.5000 0.0000 1
]
|
agm006093053
|
Co4InSe8
|
data_[In4Co16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.3335]
_cell_length_b [10.3335]
_cell_length_c [10.3335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [In(CoSe2)4]
_chemical_formula_sum '[In4 Co16 Se32]'
_cell_volume [1103.4295]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.2500 0.2500 0.2500 1
Co Co1 16 0.1295 0.1295 0.6295 1
Se Se2 16 0.1055 0.1055 0.3945 1
Se Se3 16 0.1425 0.1425 0.8575 1
]
|
mp-541657
|
BaH2N2O5
|
data_[Ba6H12N12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_5]
_cell_length_a [7.1741]
_cell_length_b [7.1741]
_cell_length_c [18.1752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [170]
_chemical_formula_structural [BaH2N2O5]
_chemical_formula_sum '[Ba6 H12 N12 O30]'
_cell_volume [810.1130]
_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
[
Ba Ba0 6 0.1455 0.5791 0.6661 1
H H1 6 0.0248 0.8569 0.5465 1
H H2 6 0.0419 0.9028 0.7703 1
N N3 6 0.0334 0.7878 0.3129 1
N N4 6 0.1215 0.5553 0.4928 1
O O5 6 0.0084 0.3962 0.4515 1
O O6 6 0.0747 0.2263 0.2468 1
O O7 6 0.1008 0.6639 0.2911 1
O O8 6 0.1035 0.8652 0.1137 1
O O9 6 0.2956 0.7023 0.4642 1
]
|
oqmd-6235328
|
LuSm2Sn7
|
data_[Sm4Lu2Sn14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Lu 1.2700 1.7500 1.0010
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.4868]
_cell_length_b [25.7644]
_cell_length_c [4.5518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sm2LuSn7]
_chemical_formula_sum '[Sm4 Lu2 Sn14]'
_cell_volume [526.1805]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.1860 0.0000 1
Lu Lu1 2 0.0000 0.0000 0.0000 1
Sn Sn2 4 0.0000 0.0945 0.5000 1
Sn Sn3 4 0.0000 0.2898 0.5000 1
Sn Sn4 4 0.0000 0.4064 0.0000 1
Sn Sn5 2 0.0000 0.5000 0.5000 1
]
|
agm002909011
|
AlMn2Sn2
|
data_[Mn4Al2Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.2903]
_cell_length_b [3.2903]
_cell_length_c [16.7387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Mn2AlSn2]
_chemical_formula_sum '[Mn4 Al2 Sn4]'
_cell_volume [181.2112]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.5000 0.2500 1
Al Al1 2 0.0000 0.0000 0.0000 1
Sn Sn2 4 0.0000 0.0000 0.3816 1
]
|
agm001238213
|
AgErTb
|
data_[Tb4Er4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0893]
_cell_length_b [7.0893]
_cell_length_c [7.0893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TbErAg]
_chemical_formula_sum '[Tb4 Er4 Ag4]'
_cell_volume [356.2930]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.0000 1
Er Er1 4 0.0000 0.0000 0.5000 1
Ag Ag2 4 0.2500 0.2500 0.2500 1
]
|
agm003825048
|
FeOsTe
|
data_[Fe1Te1Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.1055]
_cell_length_b [3.1055]
_cell_length_c [6.0875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [FeTeOs]
_chemical_formula_sum '[Fe1 Te1 Os1]'
_cell_volume [50.8437]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0174 1
Te Te1 1 0.6667 0.3333 0.6677 1
Os Os2 1 0.3333 0.6667 0.3149 1
]
|
agm001082852
|
OSm4Zn2
|
data_[Sm8Zn4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.8483]
_cell_length_b [4.8483]
_cell_length_c [14.5290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sm4Zn2O]
_chemical_formula_sum '[Sm8 Zn4 O2]'
_cell_volume [341.5140]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.1822 1
Sm Sm1 4 0.0000 0.5000 0.0000 1
Zn Zn2 4 0.0000 0.0000 0.3782 1
O O3 2 0.0000 0.0000 0.0000 1
]
|
oqmd-3335433
|
BeNiPbSr
|
data_[Sr4Be4Ni4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Be 1.5700 1.0500 0.5900
Ni 1.9100 1.3500 0.7400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8344]
_cell_length_b [6.8344]
_cell_length_c [6.8344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrBeNiPb]
_chemical_formula_sum '[Sr4 Be4 Ni4 Pb4]'
_cell_volume [319.2321]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Be Be1 4 0.2500 0.2500 0.2500 1
Ni Ni2 4 0.2500 0.2500 0.7500 1
Pb Pb3 4 0.0000 0.0000 0.5000 1
]
|
agm001541735
|
BaBrCo2Nb
|
data_[Ba1Nb1Co2Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6504]
_cell_length_b [4.6504]
_cell_length_c [5.4596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaNbCo2Br]
_chemical_formula_sum '[Ba1 Nb1 Co2 Br1]'
_cell_volume [118.0689]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1
Nb Nb1 1 0.0000 0.0000 0.0000 1
Co Co2 2 0.0000 0.5000 0.0000 1
Br Br3 1 0.0000 0.0000 0.5000 1
]
|
agm002420740
|
Be3HgNi
|
data_[Be3Ni1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ni 1.9100 1.3500 0.7400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0688]
_cell_length_b [4.0688]
_cell_length_c [4.0688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Be3NiHg]
_chemical_formula_sum '[Be3 Ni1 Hg1]'
_cell_volume [67.3607]
_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
[
Be Be0 3 0.0000 0.0000 0.5000 1
Ni Ni1 1 0.0000 0.0000 0.0000 1
Hg Hg2 1 0.5000 0.5000 0.5000 1
]
|
agm006074049
|
HoTc2Th4
|
data_[Ho2Th8Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Th 1.3000 1.8000 1.0800
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8824]
_cell_length_b [6.6333]
_cell_length_c [7.9130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ho(Th2Tc)2]
_chemical_formula_sum '[Ho2 Th8 Tc4]'
_cell_volume [382.9026]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.1666 0.2500 0.0291 1
Th Th1 4 0.4043 0.0024 0.7567 1
Th Th2 2 0.0248 0.2500 0.3831 1
Th Th3 2 0.2275 0.7500 0.3157 1
Tc Tc4 2 0.2438 0.7500 0.9845 1
Tc Tc5 2 0.3793 0.2500 0.4256 1
]
|
agm004855654
|
La4MgPrY2
|
data_[La16Pr4Y8Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pr 1.1300 1.8500 1.0600
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.9137]
_cell_length_b [12.0090]
_cell_length_c [13.4384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [La4PrY2Mg]
_chemical_formula_sum '[La16 Pr4 Y8 Mg4]'
_cell_volume [1115.7365]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0000 0.0109 0.7531 1
La La1 8 0.2402 0.2500 0.9930 1
Pr Pr2 4 0.0000 0.0000 0.0000 1
Y Y3 4 0.0000 0.0000 0.5000 1
Y Y4 4 0.2500 0.2500 0.2500 1
Mg Mg5 4 0.2500 0.2500 0.7500 1
]
|
oqmd-8871329
|
F6InRb2Zr
|
data_[Rb4Zr2In2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.1792]
_cell_length_b [6.1792]
_cell_length_c [9.2713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Rb2ZrInF6]
_chemical_formula_sum '[Rb4 Zr2 In2 F12]'
_cell_volume [354.0004]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1
Zr Zr1 2 0.0000 0.0000 0.0000 1
In In2 2 0.0000 0.0000 0.5000 1
F F3 8 0.1382 0.3087 0.0000 1
F F4 4 0.0000 0.0000 0.2308 1
]
|
mp-768243
|
O5TiTm2
|
data_[Tm8Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4039]
_cell_length_b [3.5910]
_cell_length_c [15.3516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tm2TiO5]
_chemical_formula_sum '[Tm8 Ti4 O20]'
_cell_volume [408.1618]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.1010 0.2500 0.0844 1
Tm Tm1 4 0.1601 0.2500 0.7376 1
Ti Ti2 4 0.1155 0.2500 0.4232 1
O O3 4 0.0719 0.7500 0.1746 1
O O4 4 0.0749 0.7500 0.4535 1
O O5 4 0.1202 0.7500 0.6489 1
O O6 4 0.1551 0.7500 0.9957 1
O O7 4 0.2486 0.7500 0.8221 1
]
|
agm003834728
|
Pt2ScZr
|
data_[Zr3Sc3Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sc 1.3600 1.6000 0.8850
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8748]
_cell_length_b [3.8748]
_cell_length_c [18.9975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZrScPt2]
_chemical_formula_sum '[Zr3 Sc3 Pt6]'
_cell_volume [247.0167]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 3 0.0000 0.0000 0.0000 1
Sc Sc1 3 -0.0000 -0.0000 0.5000 1
Pt Pt2 6 0.0000 0.0000 0.7508 1
]
|
agm005470250
|
CZr2
|
data_[Zr4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4582]
_cell_length_b [4.4582]
_cell_length_c [5.3104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zr2C]
_chemical_formula_sum '[Zr4 C2]'
_cell_volume [91.4071]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.0000 0.0000 1
Zr Zr1 2 0.3333 0.6667 0.7500 1
C C2 2 0.3333 0.6667 0.2500 1
]
|
agm003387230
|
Er2Pm2Tm
|
data_[Pm8Er8Tm4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.7983]
_cell_length_b [9.5185]
_cell_length_c [11.8006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pm2Er2Tm]
_chemical_formula_sum '[Pm8 Er8 Tm4]'
_cell_volume [651.2889]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.0000 0.0438 0.8636 1
Pm Pm1 4 0.0000 0.3363 0.6883 1
Er Er2 4 0.0000 0.0149 0.1157 1
Er Er3 4 0.0000 0.3017 0.3424 1
Tm Tm4 4 0.0000 0.3567 0.0047 1
]
|
agm002666910
|
CrIrW2
|
data_[Cr4Ir4W8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ir 2.2000 1.3500 0.7650
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1949]
_cell_length_b [6.1949]
_cell_length_c [6.1949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CrIrW2]
_chemical_formula_sum '[Cr4 Ir4 W8]'
_cell_volume [237.7418]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.0000 1
Ir Ir1 4 0.0000 0.0000 0.5000 1
W W2 8 0.2500 0.2500 0.2500 1
]
|
agm006000789
|
Hg3RbTl6
|
data_[Rb2Tl12Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0099]
_cell_length_b [9.7865]
_cell_length_c [11.5402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb(Tl2Hg)3]
_chemical_formula_sum '[Rb2 Tl12 Hg6]'
_cell_volume [661.4230]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.1589 0.6371 0.1948 1
Tl Tl2 4 0.3657 0.2132 0.3433 1
Tl Tl3 4 0.4283 0.1099 0.6264 1
Hg Hg4 4 0.1068 0.6413 0.8878 1
Hg Hg5 2 0.5000 0.0000 0.0000 1
]
|
agm004708745
|
Ag4Cl12RbSr3
|
data_[Rb3Sr9Ag12Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sr 0.9500 2.0000 1.3200
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [14.9528]
_cell_length_b [14.9528]
_cell_length_c [11.0395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [RbSr3(AgCl3)4]
_chemical_formula_sum '[Rb3 Sr9 Ag12 Cl36]'
_cell_volume [2137.6105]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.0000 0.0000 1
Sr Sr1 9 0.0000 0.5623 0.0000 1
Ag Ag2 9 0.0000 0.4193 0.5000 1
Ag Ag3 3 0.0000 0.0000 0.5000 1
Cl Cl4 18 0.0440 0.1984 0.1940 1
Cl Cl5 9 0.0000 0.5940 0.5000 1
Cl Cl6 9 0.0000 0.8345 0.5000 1
]
|
oqmd-5872628
|
B4IrTl
|
data_[Tl1B4Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.0677]
_cell_length_b [3.0677]
_cell_length_c [8.7897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [TlB4Ir]
_chemical_formula_sum '[Tl1 B4 Ir1]'
_cell_volume [71.6350]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.0000 0.0000 0.5000 1
B B1 4 0.3333 0.6667 0.1840 1
Ir Ir2 1 0.0000 0.0000 0.0000 1
]
|
agm001955738
|
LiTb2Zn
|
data_[Li3Tb6Zn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4262]
_cell_length_b [3.4262]
_cell_length_c [33.2675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiTb2Zn]
_chemical_formula_sum '[Li3 Tb6 Zn3]'
_cell_volume [338.1944]
_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 3 0.0000 0.0000 0.0000 1
Tb Tb1 6 0.0000 0.0000 0.0986 1
Zn Zn2 3 -0.0000 -0.0000 0.5000 1
]
|
agm003064162
|
FNaNi
|
data_[Na4Ni4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.6265]
_cell_length_b [5.6265]
_cell_length_c [5.6265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NaNiF]
_chemical_formula_sum '[Na4 Ni4 F4]'
_cell_volume [178.1186]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2500 0.2500 0.7500 1
Ni Ni1 4 0.2500 0.2500 0.2500 1
F F2 4 0.0000 0.0000 0.0000 1
]
|
agm004796861
|
Au4Ga2SnSr
|
data_[Sr3Ga6Sn3Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4388]
_cell_length_b [4.4388]
_cell_length_c [31.4450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrGa2SnAu4]
_chemical_formula_sum '[Sr3 Ga6 Sn3 Au12]'
_cell_volume [536.5438]
_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
Ga Ga1 6 0.0000 0.0000 0.2538 1
Sn Sn2 3 -0.0000 -0.0000 0.5000 1
Au Au3 6 0.0000 0.0000 0.1200 1
Au Au4 6 0.0000 0.0000 0.3989 1
]
|
agm001083160
|
Ac4Au2C
|
data_[Ac8Au4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.3931]
_cell_length_b [5.3931]
_cell_length_c [15.5560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ac4Au2C]
_chemical_formula_sum '[Ac8 Au4 C2]'
_cell_volume [452.4561]
_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 4 0.0000 0.0000 0.1776 1
Ac Ac1 4 0.0000 0.5000 0.0000 1
Au Au2 4 0.0000 0.0000 0.3756 1
C C3 2 0.0000 0.0000 0.0000 1
]
|
agm004864260
|
Er2MgPr4Tm
|
data_[Pr4Er2Tm1Mg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.7864]
_cell_length_b [5.7864]
_cell_length_c [7.7675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr4Er2TmMg]
_chemical_formula_sum '[Pr4 Er2 Tm1 Mg1]'
_cell_volume [260.0759]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.5000 0.2578 1
Er Er1 1 0.0000 0.0000 0.0000 1
Er Er2 1 0.5000 0.5000 0.5000 1
Tm Tm3 1 0.5000 0.5000 0.0000 1
Mg Mg4 1 0.0000 0.0000 0.5000 1
]
|
agm001472910
|
AlLiMoSi2
|
data_[Li1Al1Si2Mo1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2487]
_cell_length_b [4.2487]
_cell_length_c [4.2953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiAlSi2Mo]
_chemical_formula_sum '[Li1 Al1 Si2 Mo1]'
_cell_volume [77.5346]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.0000 0.0000 0.5000 1
Si Si2 2 0.0000 0.5000 0.0000 1
Mo Mo3 1 0.5000 0.5000 0.5000 1
]
|
agm003487659
|
AlCu2Pt6
|
data_[Al2Cu4Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1156]
_cell_length_b [5.8325]
_cell_length_c [12.2691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Al(CuPt3)2]
_chemical_formula_sum '[Al2 Cu4 Pt12]'
_cell_volume [294.5143]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.0000 0.0000 0.3336 1
Pt Pt2 8 0.0000 0.2494 0.1659 1
Pt Pt3 4 0.0000 0.2533 0.5000 1
]
|
agm002320470
|
AuSnTh2
|
data_[Th8Sn4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6149]
_cell_length_b [7.6149]
_cell_length_c [7.6149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Th2SnAu]
_chemical_formula_sum '[Th8 Sn4 Au4]'
_cell_volume [441.5565]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 8 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
]
|
agm001274953
|
CeNTh
|
data_[Ce1Th1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.6015]
_cell_length_b [3.6015]
_cell_length_c [6.1644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CeThN]
_chemical_formula_sum '[Ce1 Th1 N1]'
_cell_volume [69.2457]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.3333 0.6667 0.2281 1
Th Th1 1 0.6667 0.3333 0.7702 1
N N2 1 0.0000 0.0000 0.0017 1
]
|
oqmd-8094316
|
Ge4Pt4Sr3
|
data_[Sr6Ge8Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.9167]
_cell_length_b [7.9167]
_cell_length_c [7.9167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Sr3(GePt)4]
_chemical_formula_sum '[Sr6 Ge8 Pt8]'
_cell_volume [496.1807]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 6 0.0000 0.0000 0.5000 1
Ge Ge1 8 0.1745 0.8255 0.8255 1
Pt Pt2 8 0.1505 0.1505 0.8495 1
]
|
agm004155751
|
NiY2
|
data_[Y8Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7351]
_cell_length_b [6.7351]
_cell_length_c [6.7351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Y2Ni]
_chemical_formula_sum '[Y8 Ni4]'
_cell_volume [305.5174]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.2500 0.2500 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
]
|
agm003686757
|
AcHg6Pb12
|
data_[Ac3Hg18Pb36]
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
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [14.7228]
_cell_length_b [14.7228]
_cell_length_c [9.7208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ac(HgPb2)6]
_chemical_formula_sum '[Ac3 Hg18 Pb36]'
_cell_volume [1824.8038]
_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
[
Ac Ac0 3 0.0000 0.0000 0.0000 1
Hg Hg1 18 0.0343 0.5172 0.2271 1
Pb Pb2 18 0.0000 0.3876 0.5000 1
Pb Pb3 18 0.0778 0.1556 0.3124 1
]
|
agm003701433
|
Ga12Ir7Nd
|
data_[Nd2Ga24Ir14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [9.2076]
_cell_length_b [9.2076]
_cell_length_c [9.2076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [NdGa12Ir7]
_chemical_formula_sum '[Nd2 Ga24 Ir14]'
_cell_volume [780.6191]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.0000 1
Ga Ga1 24 0.0000 0.2203 0.3366 1
Ir Ir2 8 0.2500 0.2500 0.2500 1
Ir Ir3 6 0.0000 0.0000 0.5000 1
]
|
oqmd-9800520
|
GeLi2Mg2Pt2Tl
|
data_[Li2Mg2Tl1Ge1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.5040]
_cell_length_b [4.5040]
_cell_length_c [6.4990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Li2Mg2TlGePt2]
_chemical_formula_sum '[Li2 Mg2 Tl1 Ge1 Pt2]'
_cell_volume [131.8389]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.2316 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
Mg Mg2 1 0.5000 0.5000 0.5000 1
Tl Tl3 1 0.0000 0.0000 0.5000 1
Ge Ge4 1 0.5000 0.5000 0.0000 1
Pt Pt5 2 0.0000 0.5000 0.7804 1
]
|
agm005828333
|
CoFe4Ni
|
data_[Fe8Co2Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9882]
_cell_length_b [2.9322]
_cell_length_c [5.5821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe4CoNi]
_chemical_formula_sum '[Fe8 Co2 Ni2]'
_cell_volume [139.7851]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1657 0.0000 0.3344 1
Fe Fe1 4 0.1670 0.0000 0.8314 1
Co Co2 2 0.0000 0.5000 0.5000 1
Ni Ni3 2 0.0000 0.5000 0.0000 1
]
|
agm005209021
|
CeGeLaNi
|
data_[La2Ce2Ni2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5609]
_cell_length_b [4.5609]
_cell_length_c [10.1505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaCeNiGe]
_chemical_formula_sum '[La2 Ce2 Ni2 Ge2]'
_cell_volume [211.1456]
_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 0.8419 1
Ce Ce1 2 0.0000 0.0000 0.5000 1
Ni Ni2 2 0.0000 0.5000 0.3571 1
Ge Ge3 2 0.0000 0.5000 0.1349 1
]
|
agm002915509
|
CaRh2Sc2
|
data_[Ca2Sc4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3458]
_cell_length_b [4.3458]
_cell_length_c [11.5391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca(ScRh)2]
_chemical_formula_sum '[Ca2 Sc4 Rh4]'
_cell_volume [217.9299]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Sc Sc1 4 0.0000 0.5000 0.2500 1
Rh Rh2 4 0.0000 0.0000 0.3869 1
]
|
oqmd-10017347
|
CH2IOPb
|
data_[H32Pb16C16I16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3673]
_cell_length_b [13.7339]
_cell_length_c [13.5009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0255]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2PbCIO]
_chemical_formula_sum '[H32 Pb16 C16 I16 O16]'
_cell_volume [1727.2825]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1734 0.5542 0.9128 1
H H1 4 0.2094 0.0649 0.2828 1
H H2 4 0.2731 0.6077 0.8220 1
H H3 4 0.3556 0.1982 0.1888 1
H H4 4 0.3918 0.6454 0.2632 1
H H5 4 0.3974 0.0452 0.2960 1
H H6 4 0.4060 0.7266 0.7844 1
H H7 4 0.4167 0.1114 0.1039 1
Pb Pb8 4 0.1237 0.5849 0.3661 1
Pb Pb9 4 0.1716 0.2402 0.9302 1
Pb Pb10 4 0.3649 0.0675 0.5793 1
Pb Pb11 4 0.4001 0.7349 0.0432 1
C C12 4 0.2779 0.5525 0.8817 1
C C13 4 0.3015 0.0474 0.3378 1
C C14 4 0.4167 0.7013 0.3216 1
C C15 4 0.4303 0.1868 0.1320 1
I I16 4 0.0664 0.2218 0.6533 1
I I17 4 0.0956 0.6025 0.1242 1
I I18 4 0.1390 0.5883 0.6027 1
I I19 4 0.3884 0.0765 0.8510 1
O O20 4 0.3172 0.6943 0.3942 1
O O21 4 0.3213 0.1210 0.4126 1
O O22 4 0.3900 0.5744 0.9596 1
O O23 4 0.3980 0.2463 0.5515 1
]
|
agm004380044
|
Ag2LiW
|
data_[Li2Ag4W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.6439]
_cell_length_b [2.6956]
_cell_length_c [5.1281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiAg2W]
_chemical_formula_sum '[Li2 Ag4 W2]'
_cell_volume [132.4600]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0026 0.5000 0.5263 1
Ag Ag1 2 0.2530 0.0000 0.7202 1
Ag Ag2 2 0.4991 0.5000 0.0309 1
W W3 2 0.2453 0.5000 0.2226 1
]
|
agm004510318
|
GeNi4Sb3Sr2
|
data_[Sr2Ni4Ge1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.4346]
_cell_length_b [4.4346]
_cell_length_c [10.2686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Sr2Ni4GeSb3]
_chemical_formula_sum '[Sr2 Ni4 Ge1 Sb3]'
_cell_volume [201.9370]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.7511 1
Ni Ni1 2 0.0000 0.5000 0.3807 1
Ni Ni2 1 0.0000 0.0000 0.0000 1
Ni Ni3 1 0.5000 0.5000 0.0000 1
Ge Ge4 1 0.5000 0.5000 0.5000 1
Sb Sb5 2 0.0000 0.5000 0.1285 1
Sb Sb6 1 0.0000 0.0000 0.5000 1
]
|
agm003053372
|
AgAsCa
|
data_[Ca6Ag6As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6160]
_cell_length_b [4.6160]
_cell_length_c [22.6599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaAgAs]
_chemical_formula_sum '[Ca6 Ag6 As6]'
_cell_volume [418.1290]
_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
[
Ca Ca0 6 0.0000 0.0000 0.2737 1
Ag Ag1 6 0.0000 0.0000 0.1309 1
As As2 3 -0.0000 -0.0000 0.5000 1
As As3 3 -0.0000 -0.0000 0.0000 1
]
|
agm004130025
|
OsPb2Zr
|
data_[Zr3Os3Pb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Os 2.2000 1.3000 0.6730
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3119]
_cell_length_b [3.3119]
_cell_length_c [27.7463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZrOsPb2]
_chemical_formula_sum '[Zr3 Os3 Pb6]'
_cell_volume [263.5680]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 3 -0.0000 -0.0000 0.5000 1
Os Os1 3 0.0000 0.0000 0.0000 1
Pb Pb2 6 0.0000 0.0000 0.2583 1
]
|
agm003035737
|
AsCdCs
|
data_[Cs4Cd4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5373]
_cell_length_b [14.5685]
_cell_length_c [6.6040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CsCdAs]
_chemical_formula_sum '[Cs4 Cd4 As4]'
_cell_volume [436.5398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.4327 0.3573 1
Cd Cd1 4 0.0000 0.2756 0.8123 1
As As2 4 0.0000 0.1599 0.4826 1
]
|
mp-849623
|
FeLi2O7P2
|
data_[Li16Fe8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2300]
_cell_length_b [9.8777]
_cell_length_c [9.9442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2FeP2O7]
_chemical_formula_sum '[Li16 Fe8 P16 O56]'
_cell_volume [1078.6882]
_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
[
Li Li0 4 0.0439 0.5761 0.6680 1
Li Li1 4 0.0535 0.7207 0.3889 1
Li Li2 4 0.4573 0.0902 0.8442 1
Li Li3 4 0.4720 0.1069 0.4140 1
Fe Fe4 4 0.1759 0.0757 0.7009 1
Fe Fe5 4 0.3214 0.7119 0.2537 1
P P6 4 0.0727 0.1502 0.3772 1
P P7 4 0.2568 0.5685 0.9410 1
P P8 4 0.2614 0.5467 0.5261 1
P P9 4 0.3920 0.2043 0.1193 1
O O10 4 0.0192 0.5630 0.2232 1
O O11 4 0.0523 0.1604 0.5240 1
O O12 4 0.0827 0.2109 0.8113 1
O O13 4 0.1297 0.5850 0.5230 1
O O14 4 0.1887 0.6742 0.8362 1
O O15 4 0.2045 0.0789 0.3869 1
O O16 4 0.2302 0.5872 0.0862 1
O O17 4 0.2759 0.1019 0.0960 1
O O18 4 0.2896 0.5336 0.3795 1
O O19 4 0.3458 0.1710 0.6836 1
O O20 4 0.3560 0.6365 0.6187 1
O O21 4 0.3899 0.5649 0.9367 1
O O22 4 0.4253 0.2241 0.9811 1
O O23 4 0.4985 0.1343 0.2228 1
]
|
agm001730673
|
InLiN2S
|
data_[Li1In1S1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3110]
_cell_length_b [4.3110]
_cell_length_c [5.3106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiInSN2]
_chemical_formula_sum '[Li1 In1 S1 N2]'
_cell_volume [98.6944]
_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
In In1 1 0.0000 0.0000 0.0000 1
S S2 1 0.0000 0.0000 0.5000 1
N N3 2 0.0000 0.5000 0.0000 1
]
|
agm001921219
|
BeLuTlTm
|
data_[Tm4Lu4Be4Tl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Lu 1.2700 1.7500 1.0010
Be 1.5700 1.0500 0.5900
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1470]
_cell_length_b [7.1470]
_cell_length_c [7.1470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TmLuBeTl]
_chemical_formula_sum '[Tm4 Lu4 Be4 Tl4]'
_cell_volume [365.0672]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.2500 0.2500 0.2500 1
Lu Lu1 4 0.2500 0.2500 0.7500 1
Be Be2 4 0.0000 0.0000 0.5000 1
Tl Tl3 4 0.0000 0.0000 0.0000 1
]
|
oqmd-6412749
|
NdPb2Sm
|
data_[Nd2Sm2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sm 1.1700 1.8500 1.2290
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.4977]
_cell_length_b [4.6590]
_cell_length_c [11.9141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NdSmPb2]
_chemical_formula_sum '[Nd2 Sm2 Pb4]'
_cell_volume [249.6564]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.6318 1
Sm Sm1 2 0.5000 0.0000 0.3684 1
Pb Pb2 2 0.0000 0.0000 0.9026 1
Pb Pb3 2 0.5000 0.0000 0.0972 1
]
|
agm004572943
|
CdCs2P2S6
|
data_[Cs4Cd2P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0118]
_cell_length_b [6.7855]
_cell_length_c [7.1595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Cd(PS3)2]
_chemical_formula_sum '[Cs4 Cd2 P4 S12]'
_cell_volume [659.3154]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2121 0.5000 0.1971 1
Cd Cd1 2 0.0000 0.5000 0.5000 1
P P2 4 0.0147 0.0000 0.1695 1
S S3 8 0.0600 0.2519 0.7900 1
S S4 4 0.1596 0.0000 0.2858 1
]
|
agm001049040
|
AuNpPm
|
data_[Pm4Np4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Np 1.3600 1.7500 1.0000
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1306]
_cell_length_b [3.4895]
_cell_length_c [8.7010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PmNpAu]
_chemical_formula_sum '[Pm4 Np4 Au4]'
_cell_volume [298.2977]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.1661 0.5000 0.6339 1
Np Np1 4 0.1664 0.0000 0.9655 1
Au Au2 4 0.0841 0.5000 0.2298 1
]
|
agm005725653
|
Hg2La3Mg
|
data_[La6Mg2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.5091]
_cell_length_b [16.7725]
_cell_length_c [3.9196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [La3MgHg2]
_chemical_formula_sum '[La6 Mg2 Hg4]'
_cell_volume [362.1739]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.1702 0.5000 1
La La1 2 0.0000 0.5000 0.5000 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
Hg Hg3 4 0.0000 0.3435 0.0000 1
]
|
agm003609826
|
AgNiZn
|
data_[Zn4Ni4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6449]
_cell_length_b [3.6429]
_cell_length_c [5.7233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZnNiAg]
_chemical_formula_sum '[Zn4 Ni4 Ag4]'
_cell_volume [171.1822]
_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 0.0071 0.5000 0.7817 1
Ni Ni1 4 0.1592 0.0000 0.0714 1
Ag Ag2 4 0.1682 0.0000 0.5998 1
]
|
agm001822721
|
Br12Cl5Eu3
|
data_[Eu24Br96Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.7933]
_cell_length_b [17.7933]
_cell_length_c [17.7933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Eu3Br12Cl5]
_chemical_formula_sum '[Eu24 Br96 Cl40]'
_cell_volume [5633.3855]
_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
[
Eu Eu0 24 0.0000 0.2500 0.1250 1
Br Br1 96 0.0073 0.4243 0.1563 1
Cl Cl2 24 0.0000 0.2500 0.3750 1
Cl Cl3 16 0.0000 0.0000 0.0000 1
]
|
agm003588479
|
H8IrK3
|
data_[K6H16Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.5373]
_cell_length_b [5.5373]
_cell_length_c [10.3117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K3H8Ir]
_chemical_formula_sum '[K6 H16 Ir2]'
_cell_volume [316.1766]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
K K1 2 0.0000 0.0000 0.5000 1
H H2 16 0.1808 0.1808 0.0957 1
Ir Ir3 2 0.0000 0.0000 0.0000 1
]
|
agm001473899
|
BeSbTi2Zr
|
data_[Zr1Ti2Be1Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Be 1.5700 1.0500 0.5900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8544]
_cell_length_b [4.8544]
_cell_length_c [4.6228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrTi2BeSb]
_chemical_formula_sum '[Zr1 Ti2 Be1 Sb1]'
_cell_volume [108.9378]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
Ti Ti1 2 0.0000 0.5000 0.0000 1
Be Be2 1 0.0000 0.0000 0.5000 1
Sb Sb3 1 0.5000 0.5000 0.5000 1
]
|
agm006009361
|
Ho10TbTh4
|
data_[Tb2Ho20Th8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.6727]
_cell_length_b [9.6727]
_cell_length_c [11.3896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Tb(Ho5Th2)2]
_chemical_formula_sum '[Tb2 Ho20 Th8]'
_cell_volume [1065.6127]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.0000 0.0000 1
Ho Ho1 16 0.1193 0.2269 0.1641 1
Ho Ho2 4 0.0000 0.5000 0.2500 1
Th Th3 8 0.0718 0.3370 0.5000 1
]
|
oqmd-8923939
|
B2Mo2Sb
|
data_[B4Sb2Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.0656]
_cell_length_b [13.3266]
_cell_length_c [3.1443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [B2SbMo2]
_chemical_formula_sum '[B4 Sb2 Mo4]'
_cell_volume [128.4578]
_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
[
B B0 4 0.0000 0.2163 0.0000 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
Mo Mo2 4 0.0000 0.3462 0.5000 1
]
|
agm005452050
|
As4AuFe
|
data_[Fe4As16Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.7515]
_cell_length_b [7.7515]
_cell_length_c [7.7515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [FeAs4Au]
_chemical_formula_sum '[Fe4 As16 Au4]'
_cell_volume [465.7486]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1
As As1 16 0.1248 0.1248 0.3752 1
Au Au2 4 0.2500 0.2500 0.7500 1
]
|
agm001538946
|
BaMoScTl2
|
data_[Ba1Sc1Tl2Mo1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.5991]
_cell_length_b [5.5991]
_cell_length_c [6.0322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaScTl2Mo]
_chemical_formula_sum '[Ba1 Sc1 Tl2 Mo1]'
_cell_volume [189.1073]
_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 0.0000 0.5000 1
Sc Sc1 1 0.0000 0.0000 0.0000 1
Tl Tl2 2 0.0000 0.5000 0.0000 1
Mo Mo3 1 0.5000 0.5000 0.5000 1
]
|
agm001661255
|
GeIn2TcTl
|
data_[Tl1In2Tc1Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Tc 1.9000 1.3500 0.7417
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2871]
_cell_length_b [5.2871]
_cell_length_c [4.8177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TlIn2TcGe]
_chemical_formula_sum '[Tl1 In2 Tc1 Ge1]'
_cell_volume [134.6728]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.5000 0.5000 0.5000 1
In In1 2 0.0000 0.5000 0.0000 1
Tc Tc2 1 0.0000 0.0000 0.0000 1
Ge Ge3 1 0.0000 0.0000 0.5000 1
]
|
agm003347388
|
O2Pm6Sn3
|
data_[Pm12Sn6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.7848]
_cell_length_b [4.7848]
_cell_length_c [25.7884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Pm6Sn3O2]
_chemical_formula_sum '[Pm12 Sn6 O4]'
_cell_volume [590.4158]
_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 8 0.0000 0.5000 0.0827 1
Pm Pm1 4 0.0000 0.0000 0.3056 1
Sn Sn2 4 0.0000 0.0000 0.1778 1
Sn Sn3 2 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.0000 0.3996 1
]
|
agm004477833
|
Cs2I6PTe
|
data_[Cs8Te4P4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.9901]
_cell_length_b [11.9901]
_cell_length_c [11.9901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TePI6]
_chemical_formula_sum '[Cs8 Te4 P4 I24]'
_cell_volume [1723.7357]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Te Te1 4 0.0000 0.0000 0.0000 1
P P2 4 0.0000 0.0000 0.5000 1
I I3 24 0.0000 0.0000 0.2622 1
]
|
agm005499241
|
AsCo
|
data_[Co4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [4.7530]
_cell_length_b [4.7530]
_cell_length_c [4.7530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CoAs]
_chemical_formula_sum '[Co4 As4]'
_cell_volume [107.3778]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0698 0.0698 0.0698 1
As As1 4 0.0650 0.5650 0.9350 1
]
|
agm004709293
|
Cu4Ir3O12Sr
|
data_[Sr2Cu8Ir6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.6215]
_cell_length_b [7.6215]
_cell_length_c [7.6215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [SrCu4(IrO4)3]
_chemical_formula_sum '[Sr2 Cu8 Ir6 O24]'
_cell_volume [442.7084]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Cu Cu1 8 0.2500 0.2500 0.2500 1
Ir Ir2 6 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.3192 0.1736 1
]
|
oqmd-5583992
|
BBiEuSe4
|
data_[Eu4Bi4B4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1952]
_cell_length_b [6.5449]
_cell_length_c [8.9413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [EuBiBSe4]
_chemical_formula_sum '[Eu4 Bi4 B4 Se16]'
_cell_volume [797.0757]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.1876 0.0000 0.1191 1
Bi Bi1 4 0.0336 0.5000 0.7563 1
B B2 4 0.1045 0.0000 0.6872 1
Se Se3 8 0.1502 0.2554 0.6198 1
Se Se4 4 0.0137 0.0000 0.8148 1
Se Se5 4 0.1568 0.5000 0.0479 1
]
|
agm003895871
|
BaClPb2
|
data_[Ba2Pb4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.9344]
_cell_length_b [6.8291]
_cell_length_c [10.8915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaPb2Cl]
_chemical_formula_sum '[Ba2 Pb4 Cl2]'
_cell_volume [292.6395]
_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 0.5271 1
Pb Pb1 2 0.0000 0.0000 0.0036 1
Pb Pb2 2 0.0000 0.5000 0.7332 1
Cl Cl3 2 0.0000 0.5000 0.2361 1
]
|
agm005161562
|
LiN5Pu2Tc
|
data_[Li4Pu8Tc4N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pu 1.2800 1.7500 0.9675
Tc 1.9000 1.3500 0.7417
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.2671]
_cell_length_b [12.7842]
_cell_length_c [9.6180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiPu2TcN5]
_chemical_formula_sum '[Li4 Pu8 Tc4 N20]'
_cell_volume [401.7165]
_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 0.4762 0.4633 1
Pu Pu1 4 0.0000 0.1123 0.6847 1
Pu Pu2 4 0.0000 0.1392 0.3076 1
Tc Tc3 4 0.0000 0.1914 0.0093 1
N N4 4 0.0000 0.0552 0.0624 1
N N5 4 0.0000 0.2880 0.6609 1
N N6 4 0.0000 0.3103 0.3711 1
N N7 4 0.0000 0.3580 0.0014 1
N N8 4 0.0000 0.4936 0.7632 1
]
|
agm2000081263
|
Cl3STl3
|
data_[Tl3S1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.1013]
_cell_length_b [11.3639]
_cell_length_c [17.1238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Tl3SCl3]
_chemical_formula_sum '[Tl3 S1 Cl3]'
_cell_volume [992.6821]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.2591 0.4831 1
Tl Tl1 1 0.5000 0.0000 0.4818 1
S S2 1 0.0000 0.0000 0.4444 1
Cl Cl3 2 0.5000 0.2044 0.5684 1
Cl Cl4 1 0.0000 0.5000 0.4708 1
]
|
agm001569724
|
Cd2FeInTc
|
data_[Cd2In1Fe1Tc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Fe 1.8300 1.4000 0.8525
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0511]
_cell_length_b [5.0511]
_cell_length_c [4.3711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cd2InFeTc]
_chemical_formula_sum '[Cd2 In1 Fe1 Tc1]'
_cell_volume [111.5203]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.5000 0.0000 1
In In1 1 0.5000 0.5000 0.5000 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
Tc Tc3 1 0.0000 0.0000 0.5000 1
]
|
agm001532794
|
CCaCu2Tc
|
data_[Ca1Cu2Tc1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
Tc 1.9000 1.3500 0.7417
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7128]
_cell_length_b [4.7128]
_cell_length_c [4.9289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaCu2TcC]
_chemical_formula_sum '[Ca1 Cu2 Tc1 C1]'
_cell_volume [109.4746]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.0000 0.5000 0.0000 1
Tc Tc2 1 0.0000 0.0000 0.5000 1
C C3 1 0.5000 0.5000 0.5000 1
]
|
agm003770361
|
BNpRh6
|
data_[Np3B3Rh18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5096]
_cell_length_b [5.5096]
_cell_length_c [14.5978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NpBRh6]
_chemical_formula_sum '[Np3 B3 Rh18]'
_cell_volume [383.7588]
_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
[
Np Np0 3 -0.0000 -0.0000 0.5000 1
B B1 3 0.0000 0.0000 0.0000 1
Rh Rh2 18 0.0174 0.5087 0.4133 1
]
|
agm005602641
|
Cd4Th3Zn2
|
data_[Th6Zn4Cd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0137]
_cell_length_b [4.9610]
_cell_length_c [9.2569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th3(ZnCd2)2]
_chemical_formula_sum '[Th6 Zn4 Cd8]'
_cell_volume [439.1985]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.1691 0.5000 0.6611 1
Th Th1 2 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.1064 0.5000 0.2744 1
Cd Cd3 4 0.0525 0.0000 0.3826 1
Cd Cd4 4 0.2184 0.5000 0.0574 1
]
|
oqmd-8884997
|
F8La2V
|
data_[La4V2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.1404]
_cell_length_b [5.1404]
_cell_length_c [11.6819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [La2VF8]
_chemical_formula_sum '[La4 V2 F16]'
_cell_volume [308.6726]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.3510 1
V V1 2 0.0000 0.0000 0.0000 1
F F2 8 0.1666 0.1955 0.8134 1
F F3 8 0.1671 0.6971 0.4751 1
]
|
agm002710513
|
K2NaNi
|
data_[K8Na4Ni4]
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
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2564]
_cell_length_b [8.2564]
_cell_length_c [8.2564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaNi]
_chemical_formula_sum '[K8 Na4 Ni4]'
_cell_volume [562.8157]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.0000 0.0000 0.5000 1
]
|
agm004108129
|
Cd2OsZn
|
data_[Zn2Cd4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.2756]
_cell_length_b [2.7893]
_cell_length_c [11.7826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZnCd2Os]
_chemical_formula_sum '[Zn2 Cd4 Os2]'
_cell_volume [140.5191]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.5000 0.0000 0.6638 1
Cd Cd1 2 0.0000 0.0000 0.8128 1
Cd Cd2 2 0.5000 0.0000 0.4423 1
Os Os3 2 0.0000 0.0000 0.0886 1
]
|
agm005624036
|
Pb2SbSn
|
data_[Sn2Sb2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.3541]
_cell_length_b [6.3541]
_cell_length_c [6.3209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SnSbPb2]
_chemical_formula_sum '[Sn2 Sb2 Pb4]'
_cell_volume [255.2068]
_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
[
Sn Sn0 2 0.0000 0.0000 0.5000 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
Pb Pb2 4 0.0000 0.5000 0.0000 1
]
|
agm001281184
|
Lu3Zr
|
data_[Lu6Zr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.7859]
_cell_length_b [4.7859]
_cell_length_c [9.5073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Lu3Zr]
_chemical_formula_sum '[Lu6 Zr2]'
_cell_volume [217.7620]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0000 0.5000 0.2500 1
Lu Lu1 2 0.0000 0.0000 0.5000 1
Zr Zr2 2 0.0000 0.0000 0.0000 1
]
|
agm005679462
|
Ce2Li5Zn12
|
data_[Li15Ce6Zn36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.0574]
_cell_length_b [9.0574]
_cell_length_c [13.2629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li5(CeZn6)2]
_chemical_formula_sum '[Li15 Ce6 Zn36]'
_cell_volume [942.2769]
_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 9 0.0000 0.5000 0.5000 1
Li Li1 6 0.0000 0.0000 0.0971 1
Ce Ce2 6 0.0000 0.0000 0.3481 1
Zn Zn3 18 0.0000 0.2956 0.0000 1
Zn Zn4 18 0.0020 0.5010 0.1526 1
]
|
agm006122356
|
Sc6Se5Zn
|
data_[Sc12Zn2Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7242]
_cell_length_b [11.6286]
_cell_length_c [6.7046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6ZnSe5]
_chemical_formula_sum '[Sc12 Zn2 Se10]'
_cell_volume [494.1660]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.2432 0.1627 0.2434 1
Sc Sc1 4 0.2429 0.0000 0.7556 1
Zn Zn2 2 0.0000 0.0000 0.0000 1
Se Se3 4 0.0000 0.1701 0.5000 1
Se Se4 4 0.0000 0.3343 0.0000 1
Se Se5 2 0.0000 0.5000 0.5000 1
]
|
agm001819668
|
H12Ni3Pd5
|
data_[Ni24H96Pd40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [10.6621]
_cell_length_b [10.6621]
_cell_length_c [10.6621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ni3H12Pd5]
_chemical_formula_sum '[Ni24 H96 Pd40]'
_cell_volume [1212.0605]
_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
[
Ni Ni0 24 0.0000 0.2500 0.1250 1
H H1 96 0.0020 0.0669 0.6602 1
Pd Pd2 24 0.0000 0.2500 0.3750 1
Pd Pd3 16 0.0000 0.0000 0.0000 1
]
|
agm003465446
|
Au2Pd4U
|
data_[U2Pd8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0937]
_cell_length_b [5.0937]
_cell_length_c [12.9311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [U(Pd2Au)2]
_chemical_formula_sum '[U2 Pd8 Au4]'
_cell_volume [335.5020]
_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
[
U U0 2 0.0000 0.0000 0.0000 1
Pd Pd1 4 0.0000 0.0000 0.1859 1
Pd Pd2 4 0.0000 0.5000 0.0000 1
Au Au3 4 0.0000 0.0000 0.3935 1
]
|
agm004315345
|
Ru2SiTc
|
data_[Si2Tc2Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Tc 1.9000 1.3500 0.7417
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.7285]
_cell_length_b [3.7285]
_cell_length_c [7.8857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [SiTcRu2]
_chemical_formula_sum '[Si2 Tc2 Ru4]'
_cell_volume [109.6251]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0000 0.0000 0.5000 1
Tc Tc1 2 0.0000 0.5000 0.2500 1
Ru Ru2 2 0.0000 0.0000 0.0000 1
Ru Ru3 2 0.0000 0.5000 0.7500 1
]
|
agm003985707
|
CrMo2Sr
|
data_[Sr1Cr1Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2387]
_cell_length_b [3.2387]
_cell_length_c [7.8486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [SrCrMo2]
_chemical_formula_sum '[Sr1 Cr1 Mo2]'
_cell_volume [82.3247]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.4952 1
Cr Cr1 1 0.5000 0.5000 0.8234 1
Mo Mo2 1 0.0000 0.0000 0.0034 1
Mo Mo3 1 0.5000 0.5000 0.1780 1
]
|
agm005913021
|
Sb3SrTl3
|
data_[Sr6Tl18Sb18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.5964]
_cell_length_b [6.5964]
_cell_length_c [36.8164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sr(TlSb)3]
_chemical_formula_sum '[Sr6 Tl18 Sb18]'
_cell_volume [1387.3698]
_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
[
Sr Sr0 6 0.0000 0.0000 0.3087 1
Tl Tl1 18 0.0113 0.4005 0.8720 1
Sb Sb2 18 0.0164 0.4896 0.7213 1
]
|
agm005166942
|
ErPmPr2Tb5
|
data_[Tb20Pm4Pr8Er4]
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
Pr 1.1300 1.8500 1.0600
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.7162]
_cell_length_b [8.7162]
_cell_length_c [15.7926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Tb5PmPr2Er]
_chemical_formula_sum '[Tb20 Pm4 Pr8 Er4]'
_cell_volume [1199.8043]
_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 16 0.2120 0.2880 0.3601 1
Tb Tb1 4 0.0000 0.0000 0.0000 1
Pr Pr2 8 0.1183 0.3817 0.0000 1
Pm Pm3 4 0.0000 0.0000 0.2500 1
Er Er4 4 0.0000 0.5000 0.2500 1
]
|
agm005057789
|
BiHSc4Tl
|
data_[Sc16Tl4Bi4H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.0715]
_cell_length_b [15.8596]
_cell_length_c [6.0897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc4TlBiH]
_chemical_formula_sum '[Sc16 Tl4 Bi4 H4]'
_cell_volume [586.3926]
_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 0.2500 0.2500 0.0000 1
Sc Sc1 4 0.0000 0.0726 0.2500 1
Sc Sc2 4 0.0000 0.4193 0.2500 1
Tl Tl3 4 0.0000 0.1121 0.7500 1
Bi Bi4 4 0.0000 0.3916 0.7500 1
H H5 4 0.0000 0.2845 0.2500 1
]
|
agm002458184
|
CrCsLa3
|
data_[Cs1La3Cr1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.8940]
_cell_length_b [5.8940]
_cell_length_c [5.8940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsLa3Cr]
_chemical_formula_sum '[Cs1 La3 Cr1]'
_cell_volume [204.7505]
_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
La La1 3 0.0000 0.0000 0.5000 1
Cr Cr2 1 0.5000 0.5000 0.5000 1
]
|
oqmd-2502056
|
CoHgSbTi
|
data_[Ti4Co4Hg4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6251]
_cell_length_b [6.6251]
_cell_length_c [6.6251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiCoHgSb]
_chemical_formula_sum '[Ti4 Co4 Hg4 Sb4]'
_cell_volume [290.7838]
_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
[
Ti Ti0 4 0.0000 0.0000 0.5000 1
Co Co1 4 0.2500 0.2500 0.2500 1
Hg Hg2 4 0.2500 0.2500 0.7500 1
Sb Sb3 4 0.0000 0.0000 0.0000 1
]
|
agm005498364
|
HgNi
|
data_[Ni4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.6724]
_cell_length_b [4.6724]
_cell_length_c [7.5217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NiHg]
_chemical_formula_sum '[Ni4 Hg4]'
_cell_volume [142.2093]
_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
[
Ni Ni0 4 0.3333 0.6667 0.0941 1
Hg Hg1 2 0.0000 0.0000 0.2500 1
Hg Hg2 2 0.3333 0.6667 0.7500 1
]
|
agm001461405
|
HNb2NiY
|
data_[Y1Nb2Ni1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2128]
_cell_length_b [5.2128]
_cell_length_c [3.1259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YNb2NiH]
_chemical_formula_sum '[Y1 Nb2 Ni1 H1]'
_cell_volume [84.9423]
_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
[
Y Y0 1 0.5000 0.5000 0.5000 1
Nb Nb1 2 0.0000 0.5000 0.0000 1
Ni Ni2 1 0.0000 0.0000 0.0000 1
H H3 1 0.0000 0.0000 0.5000 1
]
|
agm006056289
|
La6PbRh3
|
data_[La12Rh6Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Rh 2.2800 1.3500 0.7450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.0988]
_cell_length_b [4.2271]
_cell_length_c [12.6604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La6Rh3Pb]
_chemical_formula_sum '[La12 Rh6 Pb2]'
_cell_volume [618.5087]
_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 0.0800 0.7500 0.9132 1
La La1 2 0.1499 0.2500 0.4686 1
La La2 2 0.2068 0.7500 0.2329 1
La La3 2 0.2929 0.7500 0.7427 1
La La4 2 0.3901 0.2500 0.0518 1
La La5 2 0.4787 0.2500 0.6122 1
Rh Rh6 2 0.1560 0.2500 0.0814 1
Rh Rh7 2 0.3259 0.7500 0.5102 1
Rh Rh8 2 0.4593 0.2500 0.8381 1
Pb Pb9 2 0.0509 0.2500 0.6922 1
]
|
agm001113856
|
GaGe2Lu
|
data_[Lu1Ga1Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6272]
_cell_length_b [3.6272]
_cell_length_c [6.0072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LuGaGe2]
_chemical_formula_sum '[Lu1 Ga1 Ge2]'
_cell_volume [79.0344]
_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
[
Lu Lu0 1 0.5000 0.5000 0.5000 1
Ga Ga1 1 0.5000 0.5000 0.0000 1
Ge Ge2 2 0.0000 0.0000 0.2204 1
]
|
agm003384449
|
Ho3Pu4Se8
|
data_[Ho6Pu8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pu 1.2800 1.7500 0.9675
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5603]
_cell_length_b [11.5785]
_cell_length_c [8.1755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho3(PuSe2)4]
_chemical_formula_sum '[Ho6 Pu8 Se16]'
_cell_volume [776.0468]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.2500 0.2500 0.0000 1
Ho Ho1 2 0.0000 0.0000 0.5000 1
Pu Pu2 4 0.2500 0.2500 0.5000 1
Pu Pu3 2 0.0000 0.0000 0.0000 1
Pu Pu4 2 0.0000 0.5000 0.5000 1
Se Se5 4 0.0000 0.2481 0.5000 1
Se Se6 4 0.0000 0.2534 0.0000 1
Se Se7 4 0.2479 0.5000 0.0061 1
Se Se8 4 0.2499 0.0000 0.5041 1
]
|
agm004237444
|
Tc2TeW
|
data_[Tc4Te2W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.1591]
_cell_length_b [4.5940]
_cell_length_c [9.0161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tc2TeW]
_chemical_formula_sum '[Tc4 Te2 W2]'
_cell_volume [130.8480]
_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
[
Tc Tc0 4 0.0000 0.0000 0.2350 1
Te Te1 2 0.0000 0.5000 0.5000 1
W W2 2 0.0000 0.5000 0.0000 1
]
|
agm005620019
|
La4Pd2Pr3
|
data_[La8Pr6Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pr 1.1300 1.8500 1.0600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2801]
_cell_length_b [6.2073]
_cell_length_c [10.2417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La4Pr3Pd2]
_chemical_formula_sum '[La8 Pr6 Pd4]'
_cell_volume [567.2163]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0692 0.5000 0.2922 1
La La1 4 0.1964 0.0000 0.8974 1
Pr Pr2 4 0.2307 0.0000 0.2981 1
Pr Pr3 2 0.0000 0.0000 0.5000 1
Pd Pd4 4 0.0000 0.2500 0.0000 1
]
|
oqmd-7334176
|
BaLuSn
|
data_[Ba4Lu4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8054]
_cell_length_b [7.8054]
_cell_length_c [7.8054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaLuSn]
_chemical_formula_sum '[Ba4 Lu4 Sn4]'
_cell_volume [475.5387]
_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
Lu Lu1 4 0.2500 0.2500 0.7500 1
Sn Sn2 4 0.2500 0.2500 0.2500 1
]
|
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