Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files Community
1
cif
stringlengths
674
4.09k
formula
stringlengths
1
20
spacegroup
stringlengths
2
10
spacegroup_number
int64
1
230
crystal_system
stringclasses
7 values
pointgroup
stringlengths
1
5
density
float64
91.6
41.4k
is_longer_than_allowed
bool
2 classes
[CIF] data_ReNi2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74137363 _cell_length_b 4.74137363 _cell_length_c 4.74137363 _cell_angle_alpha 132.54763048 _cell_angle_beta 132.54763048 _cell_angle_gamma 69.36546718 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReNi2Hg _chemical_formula_sum 'Re1 Ni2 Hg1' _cell_volume 56.76152128 _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 Hg Hg0 1 0.00000000 1.90776850 1.94945266 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 1.90776850 -0.00000000 1.94945265 1 Re Re3 1 0.00000000 0.00000000 3.89890531 1 [/CIF]
HgNi2Re
I-4m2
119
tetragonal
-42m
14,749.726183
false
[CIF] data_TaMnBiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58164062 _cell_length_b 4.58164062 _cell_length_c 4.58164062 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMnBiMo _chemical_formula_sum 'Ta1 Mn1 Bi1 Mo1' _cell_volume 68.00613028 _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 Bi Bi0 1 1.61985457 1.61985458 1.61985458 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 3.23970915 3.23970915 3.23970915 1 Ta Ta3 1 4.85956373 4.85956373 4.85956373 1 [/CIF]
BiMnMoTa
F-43m
216
cubic
-43m
13,205.621863
false
[CIF] data_AlIr2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.75267003 _cell_length_b 8.75267003 _cell_length_c 8.75267003 _cell_angle_alpha 18.21867413 _cell_angle_beta 18.21867413 _cell_angle_gamma 18.21867413 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlIr2Os _chemical_formula_sum 'Al1 Ir2 Os1' _cell_volume 57.23967671 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Ir Ir1 1 0.00000000 0.00000000 19.29467996 1 Ir Ir2 1 0.00000000 -0.00000000 6.52083209 1 Os Os3 1 0.00000000 -0.00000000 12.90775603 1 [/CIF]
AlIr2Os
R-3m
166
trigonal
-3m
17,453.905711
false
[CIF] data_TlFe2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32240505 _cell_length_b 3.32240505 _cell_length_c 8.70728292 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 123.26867772 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlFe2Br _chemical_formula_sum 'Tl1 Fe2 Br1' _cell_volume 80.36183892 _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 Br Br0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 1.57846443 0.00000000 2.05345873 1 Fe Fe2 1 1.57846443 0.00000000 6.65382419 1 Tl Tl3 1 0.00000000 0.00000000 4.35364146 1 [/CIF]
BrFe2Tl
Cmmm
65
orthorhombic
mmm
8,182.18927
false
[CIF] data_Sc2AgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43279619 _cell_length_b 4.37921251 _cell_length_c 6.16076903 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AgPb _chemical_formula_sum 'Sc2 Ag1 Pb1' _cell_volume 92.61449595 _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 Ag Ag0 1 0.00000000 0.00000000 2.90682197 1 Pb Pb1 1 1.71639809 2.18960626 4.72887059 1 Sc Sc2 1 0.00000000 0.00000000 6.08421371 1 Sc Sc3 1 1.71639809 2.18960626 1.68201630 1 [/CIF]
AgPbSc2
Pmm2
25
orthorhombic
mm2
7,261.121968
false
[CIF] data_SrSn2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01726320 _cell_length_b 4.01726320 _cell_length_c 6.95967411 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSn2As _chemical_formula_sum 'Sr1 Sn2 As1' _cell_volume 112.31802984 _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 As As0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 2.00863160 2.00863160 1.40917588 1 Sn Sn2 1 2.00863160 2.00863160 5.55049823 1 Sr Sr3 1 0.00000000 0.00000000 3.47983705 1 [/CIF]
AsSn2Sr
P4/mmm
123
tetragonal
4/mmm
5,913.161694
false
[CIF] data_BaGaSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39401376 _cell_length_b 5.39401376 _cell_length_c 5.39401376 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGaSn _chemical_formula_sum 'Ba1 Ga1 Sn1' _cell_volume 110.97397771 _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 3.81414371 3.81414371 3.81414371 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 1.90707186 1.90707186 1.90707185 1 [/CIF]
BaGaSn
F-43m
216
cubic
-43m
4,874.450907
false
[CIF] data_FeSb2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20702990 _cell_length_b 4.20702990 _cell_length_c 5.23981788 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSb2Cl _chemical_formula_sum 'Fe1 Sb2 Cl1' _cell_volume 92.74006368 _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 Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 2.10351495 2.10351495 0.00000000 1 Sb Sb2 1 2.10351495 0.00000000 2.61990894 1 Sb Sb3 1 0.00000000 2.10351495 2.61990894 1 [/CIF]
ClFeSb2
P4/mmm
123
tetragonal
4/mmm
5,995.018196
false
[CIF] data_TaMnCoHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41593826 _cell_length_b 4.41593826 _cell_length_c 4.41593826 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMnCoHg _chemical_formula_sum 'Ta1 Mn1 Co1 Hg1' _cell_volume 60.89112263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 3.12253989 3.12253989 3.12253989 1 Hg Hg1 1 1.56126995 1.56126995 1.56126994 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 4.68380983 4.68380983 4.68380983 1 [/CIF]
CoHgMnTa
F-43m
216
cubic
-43m
13,510.117111
false
[CIF] data_NaCrNiPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71185109 _cell_length_b 4.71185109 _cell_length_c 4.71185109 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCrNiPb _chemical_formula_sum 'Na1 Cr1 Ni1 Pb1' _cell_volume 73.97069065 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 3.33178186 3.33178186 3.33178186 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 4.99767279 4.99767279 4.99767279 1 Pb Pb3 1 1.66589093 1.66589093 1.66589093 1 [/CIF]
CrNaNiPb
F-43m
216
cubic
-43m
7,652.265223
false
[CIF] data_CaTlAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12010048 _cell_length_b 5.12010048 _cell_length_c 5.12010048 _cell_angle_alpha 120.76959988 _cell_angle_beta 120.76959988 _cell_angle_gamma 88.67210369 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTlAu2 _chemical_formula_sum 'Ca1 Tl1 Au2' _cell_volume 93.78046730 _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 Au Au0 1 2.53021295 -0.00000000 1.83108396 1 Au Au1 1 -0.00000000 2.53021295 1.83108396 1 Ca Ca2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 0.00000000 -0.00000000 3.66216791 1 [/CIF]
Au2CaTl
I4/mmm
139
tetragonal
4/mmm
11,303.841775
false
[CIF] data_LiNi2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60463474 _cell_length_b 3.81066576 _cell_length_c 4.99125412 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNi2Pt _chemical_formula_sum 'Li1 Ni2 Pt1' _cell_volume 49.54015581 _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 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 1.30231737 1.90533288 1.25390805 1 Ni Ni2 1 1.30231737 1.90533288 3.73734607 1 Pt Pt3 1 0.00000000 0.00000000 2.49562706 1 [/CIF]
LiNi2Pt
Pmmm
47
orthorhombic
mmm
10,706.380784
false
[CIF] data_Tl3CdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38446929 _cell_length_b 5.38446929 _cell_length_c 5.38446929 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl3CdPt _chemical_formula_sum 'Tl3 Cd1 Pt1' _cell_volume 156.10927723 _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 2.69223465 0.00000000 2.69223465 1 Tl Tl1 1 2.69223465 2.69223465 0.00000000 1 Tl Tl2 1 0.00000000 2.69223465 2.69223465 1 Pt Pt3 1 2.69223465 2.69223465 2.69223465 1 Cd Cd4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdPtTl3
Pm-3m
221
cubic
m-3m
9,792.927429
false
[CIF] data_FePdPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15869165 _cell_length_b 3.15869165 _cell_length_c 6.07744704 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FePdPt2 _chemical_formula_sum 'Fe1 Pd1 Pt2' _cell_volume 60.63671254 _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 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 0.00000000 0.00000000 3.03872352 1 Pt Pt2 1 1.57934583 1.57934583 4.68847946 1 Pt Pt3 1 1.57934583 1.57934583 1.38896758 1 [/CIF]
FePdPt2
P4/mmm
123
tetragonal
4/mmm
15,128.402245
false
[CIF] data_SrPPt4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42051772 _cell_length_b 5.42051772 _cell_length_c 5.42051772 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrPPt4 _chemical_formula_sum 'Sr1 P1 Pt4' _cell_volume 112.61786987 _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 P P0 1 0.00000000 0.00000000 0.00000000 1 Pt Pt1 1 4.79527209 4.79527209 2.87049759 1 Pt Pt2 1 4.79527209 2.87049759 4.79527209 1 Pt Pt3 1 2.87049759 4.79527209 4.79527209 1 Pt Pt4 1 2.87049759 2.87049759 2.87049759 1 Sr Sr5 1 5.74932726 5.74932726 5.74932726 1 [/CIF]
PPt4Sr
F-43m
216
cubic
-43m
13,254.628148
false
[CIF] data_LiTa2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48208061 _cell_length_b 4.48208061 _cell_length_c 4.48208061 _cell_angle_alpha 125.20154711 _cell_angle_beta 125.20154711 _cell_angle_gamma 81.20446866 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTa2Co _chemical_formula_sum 'Li1 Ta2 Co1' _cell_volume 57.90974499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 -0.00000000 3.40300146 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 2.06259881 -0.00000000 1.70150073 1 Ta Ta3 1 0.00000000 2.06259881 1.70150073 1 [/CIF]
CoLiTa2
I4/mmm
139
tetragonal
4/mmm
12,266.134516
false
[CIF] data_MnCrPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94988315 _cell_length_b 3.94988315 _cell_length_c 3.94988315 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCrPd _chemical_formula_sum 'Mn1 Cr1 Pd1' _cell_volume 43.57503515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 1.39649458 1.39649458 1.39649458 1 Pd Pd2 1 4.18948374 4.18948374 4.18948374 1 [/CIF]
CrMnPd
F-43m
216
cubic
-43m
8,130.4098
false
[CIF] data_KHo2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20053703 _cell_length_b 5.20053703 _cell_length_c 5.20053703 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHo2Tc _chemical_formula_sum 'K1 Ho2 Tc1' _cell_volume 99.45567780 _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 5.51600250 5.51600250 5.51600250 1 Ho Ho1 1 1.83866750 1.83866750 1.83866750 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 3.67733500 3.67733500 3.67733500 1 [/CIF]
Ho2KTc
Fm-3m
225
cubic
m-3m
7,811.603722
false
[CIF] data_MgBeAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17001944 _cell_length_b 5.17001944 _cell_length_c 5.17001944 _cell_angle_alpha 141.62110872 _cell_angle_beta 132.03742513 _cell_angle_gamma 63.02908600 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBeAu2 _chemical_formula_sum 'Mg1 Be1 Au2' _cell_volume 62.95342321 _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 Au Au0 1 -0.00000000 0.00000000 0.09485894 1 Au Au1 1 1.69934754 -0.00000000 2.47687415 1 Be Be2 1 0.00000000 0.00000000 4.15502003 1 Mg Mg3 1 0.00000000 2.10129371 2.08820772 1 [/CIF]
Au2BeMg
Imm2
44
orthorhombic
mm2
11,269.694505
false
[CIF] data_LiMgMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46505937 _cell_length_b 5.46505937 _cell_length_c 5.46505937 _cell_angle_alpha 145.29596987 _cell_angle_beta 136.06868835 _cell_angle_gamma 57.16128490 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgMo2 _chemical_formula_sum 'Li1 Mg1 Mo2' _cell_volume 63.96013002 _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 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 -0.00000000 0.00000000 4.79911266 1 Mo Mo2 1 1.62990759 0.00000000 2.34298132 1 Mo Mo3 1 -0.00000000 2.04420958 2.45613134 1 [/CIF]
LiMgMo2
Immm
71
orthorhombic
mmm
5,793.857224
false
[CIF] data_Mn2WCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95524602 _cell_length_b 2.95524602 _cell_length_c 6.35268084 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2WCl _chemical_formula_sum 'Mn2 W1 Cl1' _cell_volume 55.48100496 _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 Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 1.47762301 1.47762301 1.72051542 1 Mn Mn2 1 1.47762301 1.47762301 4.63216542 1 W W3 1 0.00000000 0.00000000 3.17634042 1 [/CIF]
ClMn2W
P4/mmm
123
tetragonal
4/mmm
9,851.98689
false
[CIF] data_K2RuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02419832 _cell_length_b 5.02419832 _cell_length_c 5.02419832 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2RuPt _chemical_formula_sum 'K2 Ru1 Pt1' _cell_volume 89.67787811 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 1.77632235 1.77632235 1.77632235 1 K K1 1 -0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 5.32896705 5.32896705 5.32896705 1 Ru Ru3 1 3.55264470 3.55264470 3.55264470 1 [/CIF]
K2PtRu
F-43m
216
cubic
-43m
6,931.90373
false
[CIF] data_CaNbTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54794366 _cell_length_b 4.54794366 _cell_length_c 4.54794366 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNbTc _chemical_formula_sum 'Ca1 Nb1 Tc1' _cell_volume 66.51662865 _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 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 3.21588180 3.21588180 3.21588180 1 Tc Tc2 1 1.60794090 1.60794090 1.60794090 1 [/CIF]
CaNbTc
F-43m
216
cubic
-43m
5,788.979013
false
[CIF] data_Zr2VTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88837178 _cell_length_b 4.88837178 _cell_length_c 3.48796604 _cell_angle_alpha 91.21959923 _cell_angle_beta 91.21959923 _cell_angle_gamma 105.27381332 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2VTe _chemical_formula_sum 'Zr2 V1 Te1' _cell_volume 80.35552898 _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 Te Te0 1 2.96657684 0.00000000 0.00000000 1 V V1 1 -0.00000000 -0.00000000 0.00000000 1 Zr Zr2 1 1.42212206 1.94265286 1.74291005 1 Zr Zr3 1 1.42212206 -1.94265286 1.74291005 1 [/CIF]
TeVZr2
C2/m
12
monoclinic
2/m
7,459.812349
false
[CIF] data_Ga2BrCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28064058 _cell_length_b 5.28064058 _cell_length_c 3.74242921 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2BrCl _chemical_formula_sum 'Ga2 Br1 Cl1' _cell_volume 104.35825578 _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 Br Br0 1 2.64032029 2.64032029 0.00000000 1 Cl Cl1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 0.00000000 2.64032029 1.87121461 1 Ga Ga3 1 2.64032029 0.00000000 1.87121461 1 [/CIF]
BrClGa2
P4/mmm
123
tetragonal
4/mmm
4,054.402142
false
[CIF] data_TiNiIr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42688113 _cell_length_b 4.42688113 _cell_length_c 4.42688113 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNiIr3 _chemical_formula_sum 'Ti1 Ni1 Ir3' _cell_volume 86.75481371 _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 Ni Ni0 1 2.21344056 2.21344056 2.21344056 1 Ir Ir1 1 2.21344056 0.00000000 2.21344056 1 Ir Ir2 1 2.21344056 2.21344056 0.00000000 1 Ir Ir3 1 0.00000000 2.21344056 2.21344056 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ir3NiTi
Pm-3m
221
cubic
m-3m
13,077.075172
false
[CIF] data_NaInSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40812291 _cell_length_b 3.40812291 _cell_length_c 7.42728827 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaInSi2 _chemical_formula_sum 'Na1 In1 Si2' _cell_volume 86.27019433 _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 In In0 1 1.70406145 1.70406145 3.36455520 1 Na Na1 1 0.00000000 0.00000000 5.81011382 1 Si Si2 1 1.70406145 1.70406145 0.55737647 1 Si Si3 1 0.00000000 0.00000000 1.40888692 1 [/CIF]
InNaSi2
P4mm
99
tetragonal
4mm
3,733.792034
false
[CIF] data_CuTcHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22103224 _cell_length_b 4.22103224 _cell_length_c 3.87689218 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuTcHg2 _chemical_formula_sum 'Cu1 Tc1 Hg2' _cell_volume 69.07502689 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 0.00000000 2.11051612 1.93844609 1 Hg Hg2 1 2.11051612 0.00000000 1.93844609 1 Tc Tc3 1 2.11051612 2.11051612 0.00000000 1 [/CIF]
CuHg2Tc
P4/mmm
123
tetragonal
4/mmm
13,549.534673
false
[CIF] data_VGaRuAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41800730 _cell_length_b 4.41800730 _cell_length_c 4.41800730 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGaRuAu _chemical_formula_sum 'V1 Ga1 Ru1 Au1' _cell_volume 60.97675223 _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 Au Au0 1 3.12400292 3.12400292 3.12400292 1 Ga Ga1 1 1.56200146 1.56200146 1.56200146 1 Ru Ru2 1 4.68600438 4.68600438 4.68600438 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuGaRuV
F-43m
216
cubic
-43m
11,402.205871
false
[CIF] data_MnNiCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14029131 _cell_length_b 4.14029131 _cell_length_c 4.14029131 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNiCl _chemical_formula_sum 'Mn1 Ni1 Cl1' _cell_volume 50.18543567 _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 Cl Cl0 1 -0.00000000 -0.00000000 -0.00000000 1 Mn Mn1 1 1.46381403 1.46381403 1.46381403 1 Ni Ni2 1 2.92762806 2.92762806 2.92762806 1 [/CIF]
ClMnNi
F-43m
216
cubic
-43m
4,932.91613
false
[CIF] data_Ru2PtBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79539689 _cell_length_b 2.79539689 _cell_length_c 10.09598010 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.26087967 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru2PtBr _chemical_formula_sum 'Ru2 Pt1 Br1' _cell_volume 68.14255099 _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 Br Br0 1 0.00000000 0.00000000 5.31488183 1 Pt Pt1 1 1.39218343 0.00000000 2.19920361 1 Ru Ru2 1 0.00000000 0.00000000 9.93006034 1 Ru Ru3 1 1.39218343 0.00000000 7.79580447 1 [/CIF]
BrPtRu2
Cmm2
35
orthorhombic
mm2
11,626.944872
false
[CIF] data_LaNbRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76145165 _cell_length_b 4.76145165 _cell_length_c 4.76145165 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNbRuRh _chemical_formula_sum 'La1 Nb1 Ru1 Rh1' _cell_volume 76.33138423 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 3.36685475 3.36685475 3.36685475 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 5.05028212 5.05028213 5.05028213 1 Ru Ru3 1 1.68342737 1.68342737 1.68342737 1 [/CIF]
LaNbRhRu
F-43m
216
cubic
-43m
9,480.267215
false
[CIF] data_Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85595720 _cell_length_b 2.85595720 _cell_length_c 2.85595720 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al _chemical_formula_sum Al1 _cell_volume 16.47176299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al
Fm-3m
225
cubic
m-3m
2,720.044433
false
[CIF] data_NaRe2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50953647 _cell_length_b 4.50953647 _cell_length_c 4.50953647 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaRe2Br _chemical_formula_sum 'Na1 Re2 Br1' _cell_volume 64.84562996 _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 Br Br0 1 3.18872382 3.18872382 3.18872382 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 1.59436191 1.59436191 1.59436191 1 Re Re3 1 4.78308573 4.78308573 4.78308573 1 [/CIF]
BrNaRe2
Fm-3m
225
cubic
m-3m
12,171.477401
false
[CIF] data_Ta2GeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69226804 _cell_length_b 4.69226804 _cell_length_c 3.33756057 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2GeSb _chemical_formula_sum 'Ta2 Ge1 Sb1' _cell_volume 73.48433720 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 2.34613402 2.34613402 0.00000000 1 Ta Ta2 1 2.34613402 0.00000000 1.66878028 1 Ta Ta3 1 0.00000000 2.34613402 1.66878028 1 [/CIF]
GeSbTa2
P4/mmm
123
tetragonal
4/mmm
12,570.717478
false
[CIF] data_NaSi2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35952803 _cell_length_b 5.35952803 _cell_length_c 2.76032182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 118.51011976 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSi2Au _chemical_formula_sum 'Na1 Si2 Au1' _cell_volume 69.67382594 _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 Au Au0 1 2.73988285 -0.00000000 0.00000000 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 1.36994142 2.30312736 1.38016091 1 Si Si3 1 1.36994142 -2.30312736 1.38016091 1 [/CIF]
AuNaSi2
Cmmm
65
orthorhombic
mmm
6,580.953842
false
[CIF] data_SrTa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87411109 _cell_length_b 4.87411109 _cell_length_c 8.61734335 _cell_angle_alpha 92.66373363 _cell_angle_beta 92.66373363 _cell_angle_gamma 39.93923995 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTa _chemical_formula_sum 'Sr2 Ta2' _cell_volume 131.26553136 _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 1 5.28244857 -0.00000000 6.91798509 1 Sr Sr1 1 3.45354650 -0.00000000 1.68881698 1 Ta Ta2 1 7.69701967 0.00000000 4.61267321 1 Ta Ta3 1 1.03897540 -0.00000000 3.99412886 1 [/CIF]
Sr2Ta2
C2/m
12
monoclinic
2/m
6,794.890512
false
[CIF] data_Li2LaRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74882199 _cell_length_b 5.74882199 _cell_length_c 4.52102747 _cell_angle_alpha 112.18700371 _cell_angle_beta 112.18700371 _cell_angle_gamma 35.44201007 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2LaRu _chemical_formula_sum 'Li2 La1 Ru1' _cell_volume 79.54318505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 4.57987766 -0.00000000 2.07528677 1 Li Li1 1 1.64651392 0.00000000 3.24855504 1 Li Li2 1 7.51324141 -0.00000000 0.90201850 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LaLi2Ru
C2/m
12
monoclinic
2/m
5,299.514296
false
[CIF] data_LaCdReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84581619 _cell_length_b 4.84581619 _cell_length_c 4.84581619 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCdReW _chemical_formula_sum 'La1 Cd1 Re1 W1' _cell_volume 80.46107165 _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 1 0.00000000 0.00000000 0.00000000 1 La La1 1 5.13976424 5.13976424 5.13976424 1 Re Re2 1 1.71325475 1.71325475 1.71325475 1 W W3 1 3.42650949 3.42650949 3.42650949 1 [/CIF]
CdLaReW
F-43m
216
cubic
-43m
12,823.57164
false
[CIF] data_GaSnP4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34638291 _cell_length_b 5.34638291 _cell_length_c 5.34638291 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaSnP4 _chemical_formula_sum 'Ga1 Sn1 P4' _cell_volume 108.06005435 _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 Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 4.72890481 4.72890481 2.83202241 1 P P2 1 4.72890481 2.83202241 4.72890481 1 P P3 1 2.83202241 4.72890481 4.72890481 1 P P4 1 2.83202241 2.83202241 2.83202241 1 Sn Sn5 1 5.67069542 5.67069542 5.67069542 1 [/CIF]
GaP4Sn
F-43m
216
cubic
-43m
4,799.487918
false
[CIF] data_HfReTcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51925834 _cell_length_b 4.51925834 _cell_length_c 4.51925834 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfReTcW _chemical_formula_sum 'Hf1 Re1 Tc1 W1' _cell_volume 65.26592648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 4.79339733 4.79339733 4.79339733 1 Re Re1 1 1.59779911 1.59779911 1.59779911 1 Tc Tc2 1 0.00000000 -0.00000000 0.00000000 1 W W3 1 3.19559822 3.19559822 3.19559822 1 [/CIF]
HfReTcW
F-43m
216
cubic
-43m
16,472.68008
false
[CIF] data_Ge2TeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07523813 _cell_length_b 3.07523813 _cell_length_c 8.69582883 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge2TeOs _chemical_formula_sum 'Ge2 Te1 Os1' _cell_volume 82.23723201 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 1.53761906 1.53761906 2.84036883 1 Ge Ge1 1 1.53761906 1.53761906 5.85546000 1 Os Os2 1 0.00000000 0.00000000 4.34791441 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ge2OsTe
P4/mmm
123
tetragonal
4/mmm
9,351.144589
false
[CIF] data_MgNbReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53025682 _cell_length_b 4.53025682 _cell_length_c 4.53025682 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNbReMo _chemical_formula_sum 'Mg1 Nb1 Re1 Mo1' _cell_volume 65.74359848 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 4.80506298 4.80506298 4.80506298 1 Nb Nb2 1 3.20337532 3.20337532 3.20337532 1 Re Re3 1 1.60168766 1.60168766 1.60168766 1 [/CIF]
MgMoNbRe
F-43m
216
cubic
-43m
10,087.421706
false
[CIF] data_LaGaW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34423641 _cell_length_b 4.73646030 _cell_length_c 5.58247015 _cell_angle_alpha 90.00000000 _cell_angle_beta 98.31315204 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaGaW2 _chemical_formula_sum 'La1 Ga1 W2' _cell_volume 87.49633133 _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 Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 1.26855212 0.00000000 2.76190652 1 W W2 1 -0.00822729 2.36823015 4.59645333 1 W W3 1 2.54533152 2.36823015 0.92735972 1 [/CIF]
GaLaW2
P2/m
10
monoclinic
2/m
10,937.404052
false
[CIF] data_NaSbP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94095682 _cell_length_b 4.68233880 _cell_length_c 6.13700417 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSbP2 _chemical_formula_sum 'Na1 Sb1 P2' _cell_volume 84.50996097 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 1.33354928 1 P P1 1 1.47047841 2.34116940 5.89713574 1 P P2 1 1.47047841 0.00000000 4.90774352 1 Sb Sb3 1 1.47047841 2.34116940 3.20408182 1 [/CIF]
NaP2Sb
Pmm2
25
orthorhombic
mm2
4,061.460967
false
[CIF] data_NbB2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33162587 _cell_length_b 3.33162587 _cell_length_c 5.07298145 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbB2Sb _chemical_formula_sum 'Nb1 B2 Sb1' _cell_volume 56.30872898 _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 B B0 1 0.00000000 0.00000000 4.52483525 1 B B1 1 1.66581293 1.66581293 1.87075789 1 Nb Nb2 1 0.00000000 0.00000000 1.98500184 1 Sb Sb3 1 1.66581293 1.66581293 4.30185864 1 [/CIF]
B2NbSb
P4mm
99
tetragonal
4mm
6,968.122134
false
[CIF] data_Sn2SbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38149671 _cell_length_b 5.38149671 _cell_length_c 5.38149671 _cell_angle_alpha 129.65489332 _cell_angle_beta 129.65489332 _cell_angle_gamma 73.95908021 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2SbRh _chemical_formula_sum 'Sn2 Sb1 Rh1' _cell_volume 90.09879068 _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 Rh Rh0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 0.00000000 0.00000000 4.29901060 1 Sn Sn2 1 -0.00000000 2.28899702 2.14950530 1 Sn Sn3 1 2.28899702 -0.00000000 2.14950530 1 [/CIF]
RhSbSn2
I4/mmm
139
tetragonal
4/mmm
8,516.329899
false
[CIF] data_BiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71497532 _cell_length_b 5.71497532 _cell_length_c 5.71497532 _cell_angle_alpha 136.58120398 _cell_angle_beta 136.58120398 _cell_angle_gamma 63.08305325 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiPt _chemical_formula_sum 'Bi2 Pt2' _cell_volume 87.06477614 _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 Bi Bi0 1 2.11396454 -0.00000000 2.43532600 1 Bi Bi1 1 0.00000000 -0.00000000 4.87065199 1 Pt Pt2 1 0.00000000 2.11396454 2.43532600 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2Pt2
I4_1/amd
141
tetragonal
4/mmm
15,413.000558
false
[CIF] data_FeTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03591665 _cell_length_b 4.03591665 _cell_length_c 4.03591665 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeTcRu _chemical_formula_sum 'Fe1 Tc1 Ru1' _cell_volume 46.48486427 _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 0.00000000 0.00000000 0.00000000 1 Ru Ru1 1 2.85382403 2.85382403 2.85382403 1 Tc Tc2 1 4.28073605 4.28073605 4.28073605 1 [/CIF]
FeRuTc
F-43m
216
cubic
-43m
9,138.482027
false
[CIF] data_ZrZnIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85471613 _cell_length_b 2.85471613 _cell_length_c 7.95887614 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrZnIr2 _chemical_formula_sum 'Zr1 Zn1 Ir2' _cell_volume 64.86009851 _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 Ir Ir0 1 0.00000000 0.00000000 0.17131202 1 Ir Ir1 1 1.42735807 1.42735807 1.99804816 1 Zn Zn2 1 0.00000000 0.00000000 3.77440158 1 Zr Zr3 1 1.42735807 1.42735807 5.99455237 1 [/CIF]
Ir2ZnZr
P4mm
99
tetragonal
4mm
13,851.578339
false
[CIF] data_Mg3Sc5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.94247292 _cell_length_b 8.94247292 _cell_length_c 5.60090210 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Sc5 _chemical_formula_sum 'Mg6 Sc10' _cell_volume 387.88580003 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 -1.81203860 3.13854291 4.20067658 1 Mg Mg1 1 -2.65919787 4.60586581 1.40022552 1 Mg Mg2 1 2.65919787 4.60586581 4.20067658 1 Mg Mg3 1 3.62407719 0.00000000 4.20067658 1 Mg Mg4 1 5.31839573 0.00000000 1.40022552 1 Mg Mg5 1 1.81203860 3.13854291 1.40022552 1 Sc Sc6 1 4.47123646 2.58146957 2.80045105 1 Sc Sc7 1 -0.00000000 5.16293915 0.00000000 1 Sc Sc8 1 0.00000000 5.16293915 2.80045105 1 Sc Sc9 1 4.47123646 2.58146957 0.00000000 1 Sc Sc10 1 -3.47899867 6.02580245 4.20067658 1 Sc Sc11 1 -0.99223779 1.71860627 1.40022552 1 Sc Sc12 1 0.99223779 1.71860627 4.20067658 1 Sc Sc13 1 6.95799734 0.00000000 4.20067658 1 Sc Sc14 1 1.98447559 0.00000000 1.40022552 1 Sc Sc15 1 3.47899867 6.02580245 1.40022552 1 [/CIF]
Mg6Sc10
P6_3/mcm
193
hexagonal
6/mmm
2,548.860755
false
[CIF] data_InMoIrPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51772975 _cell_length_b 4.51772975 _cell_length_c 4.51772975 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InMoIrPd _chemical_formula_sum 'In1 Mo1 Ir1 Pd1' _cell_volume 65.19972231 _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 In In0 1 1.59725867 1.59725867 1.59725867 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Ir Ir2 1 4.79177601 4.79177601 4.79177601 1 Pd Pd3 1 3.19451734 3.19451734 3.19451734 1 [/CIF]
InIrMoPd
F-43m
216
cubic
-43m
12,974.035451
false
[CIF] data_SbRu2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.60662211 _cell_length_b 8.60662211 _cell_length_c 8.60662211 _cell_angle_alpha 19.99868041 _cell_angle_beta 19.99868041 _cell_angle_gamma 19.99868041 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbRu2Pt _chemical_formula_sum 'Sb1 Ru2 Pt1' _cell_volume 65.23234737 _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 Pt Pt0 1 -0.00000000 0.00000000 12.64778404 1 Ru Ru1 1 -0.00000000 -0.00000000 18.91328985 1 Ru Ru2 1 0.00000000 0.00000000 6.38227824 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PtRu2Sb
R-3m
166
trigonal
-3m
13,211.132849
false
[CIF] data_BaRh2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08639707 _cell_length_b 5.08639707 _cell_length_c 5.08639707 _cell_angle_alpha 126.33670022 _cell_angle_beta 126.33670022 _cell_angle_gamma 79.33545266 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaRh2Au _chemical_formula_sum 'Ba1 Rh2 Au1' _cell_volume 82.54905147 _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 Au Au0 1 0.00000000 -0.00000000 3.91530114 1 Ba Ba1 1 0.00000000 0.00000000 -0.00000000 1 Rh Rh2 1 2.29584975 0.00000000 1.95765057 1 Rh Rh3 1 0.00000000 2.29584975 1.95765057 1 [/CIF]
AuBaRh2
I4/mmm
139
tetragonal
4/mmm
10,864.62801
false
[CIF] data_NdErPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43440390 _cell_length_b 5.43440390 _cell_length_c 5.43440390 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdErPb2 _chemical_formula_sum 'Nd1 Er1 Pb2' _cell_volume 113.48559600 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 3.84270385 3.84270385 3.84270385 1 Nd Nd1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 1.92135193 1.92135193 1.92135193 1 Pb Pb3 1 5.76405578 5.76405578 5.76405578 1 [/CIF]
ErNdPb2
Fm-3m
225
cubic
m-3m
10,621.497454
false
[CIF] data_Bi2MoSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29504578 _cell_length_b 5.29504578 _cell_length_c 3.48164492 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.56868045 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2MoSe _chemical_formula_sum 'Bi2 Mo1 Se1' _cell_volume 94.47796711 _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 Bi Bi0 1 1.61960431 2.09433983 1.74082246 1 Bi Bi1 1 1.61960431 -2.09433983 1.74082246 1 Mo Mo2 1 3.23920862 -0.00000000 0.00000000 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2MoSe
Cmmm
65
orthorhombic
mmm
10,420.437276
false
[CIF] data_KTl2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28221385 _cell_length_b 4.45153601 _cell_length_c 8.49556923 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTl2Tc _chemical_formula_sum 'K1 Tl2 Tc1' _cell_volume 124.12785423 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 4.35955955 1 Tc Tc1 1 1.64110692 2.22576800 7.51352875 1 Tl Tl2 1 0.00000000 0.00000000 7.66950383 1 Tl Tl3 1 1.64110692 2.22576800 1.69633104 1 [/CIF]
KTcTl2
Pmm2
25
orthorhombic
mm2
7,314.512747
false
[CIF] data_MgTiCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97630307 _cell_length_b 2.97630307 _cell_length_c 5.99705962 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTiCo2 _chemical_formula_sum 'Mg1 Ti1 Co2' _cell_volume 53.12423278 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 1.48815154 1.48815154 4.35913556 1 Co Co1 1 1.48815154 1.48815154 1.63792406 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 2.99852981 1 [/CIF]
Co2MgTi
P4/mmm
123
tetragonal
4/mmm
5,940.154882
false
[CIF] data_TaAsP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31361970 _cell_length_b 4.31361970 _cell_length_c 4.31361970 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAsP _chemical_formula_sum 'Ta1 As1 P1' _cell_volume 56.75584100 _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 As As0 1 1.52509487 1.52509487 1.52509487 1 P P1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 3.05018974 3.05018974 3.05018974 1 [/CIF]
AsPTa
F-43m
216
cubic
-43m
8,392.341669
false
[CIF] data_TlTcPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33497038 _cell_length_b 3.33497038 _cell_length_c 9.05831143 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.90560156 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlTcPb2 _chemical_formula_sum 'Tl1 Tc1 Pb2' _cell_volume 100.69107248 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.00000000 0.00000000 0.09099318 1 Pb Pb1 1 2.31864054 0.00000000 6.23214308 1 Tc Tc2 1 0.00000000 0.00000000 4.49936764 1 Tl Tl3 1 2.31864054 0.00000000 2.76496324 1 [/CIF]
Pb2TcTl
Cmm2
35
orthorhombic
mm2
11,835.721113
false
[CIF] data_Ba2MgBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31589278 _cell_length_b 6.31589278 _cell_length_c 3.97178015 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2MgBr _chemical_formula_sum 'Ba2 Mg1 Br1' _cell_volume 158.43630246 _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 0.00000000 3.15794639 1.98589008 1 Ba Ba1 1 3.15794639 0.00000000 1.98589008 1 Br Br2 1 3.15794639 3.15794639 0.00000000 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba2BrMg
P4/mmm
123
tetragonal
4/mmm
3,971.033869
false
[CIF] data_MgGe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15277319 _cell_length_b 5.04470955 _cell_length_c 4.88553732 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGe3 _chemical_formula_sum 'Mg1 Ge3' _cell_volume 77.70361621 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 2.52235478 4.81467553 1 Ge Ge1 1 1.57638660 2.52235478 2.48373091 1 Ge Ge2 1 1.57638660 0.00000000 4.08840152 1 Mg Mg3 1 0.00000000 0.00000000 1.64129162 1 [/CIF]
Ge3Mg
Pmm2
25
orthorhombic
mm2
5,176.388115
false
[CIF] data_MgC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.89280613 _cell_length_b 14.89280613 _cell_length_c 14.89280613 _cell_angle_alpha 169.83478716 _cell_angle_beta 169.83478716 _cell_angle_gamma 14.39476318 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgC2 _chemical_formula_sum 'Mg4 C8' _cell_volume 102.88266686 _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 C C0 1 1.31938228 0.00000000 14.76940974 1 C C1 1 1.31938228 -0.00000000 0.00604745 1 C C2 1 -0.00000000 0.00000000 22.15713834 1 C C3 1 0.00000000 0.00000000 7.39377604 1 C C4 1 1.31938228 0.00000000 10.71563703 1 C C5 1 1.31938228 0.00000000 4.05982016 1 C C6 1 0.00000000 -0.00000000 18.10336562 1 C C7 1 0.00000000 0.00000000 11.44754876 1 Mg Mg8 1 0.00000000 1.31938228 5.47602616 1 Mg Mg9 1 -0.00000000 1.31938228 9.29943103 1 Mg Mg10 1 0.00000000 0.00000000 27.63921195 1 Mg Mg11 1 -0.00000000 0.00000000 1.91170243 1 [/CIF]
C8Mg4
I4_1/amd
141
tetragonal
4/mmm
3,119.976478
false
[CIF] data_LiGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47176039 _cell_length_b 5.47176039 _cell_length_c 6.56947136 _cell_angle_alpha 104.43058402 _cell_angle_beta 104.43058402 _cell_angle_gamma 31.79105190 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGa _chemical_formula_sum 'Li3 Ga3' _cell_volume 100.08234538 _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 Ga Ga0 1 2.37307827 -0.00000000 4.25652095 1 Ga Ga1 1 6.44337170 0.00000000 2.12981090 1 Ga Ga2 1 5.22765954 0.00000000 4.56282729 1 Li Li3 1 -1.62984416 0.00000000 6.29116035 1 Li Li4 1 9.30821529 -0.00000000 2.54349748 1 Li Li5 1 2.70810309 -0.00000000 0.30900370 1 [/CIF]
Ga3Li3
Cm
8
monoclinic
m
3,815.964739
false
[CIF] data_Re2SiCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29830360 _cell_length_b 4.29830360 _cell_length_c 4.29830360 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2SiCl _chemical_formula_sum 'Re2 Si1 Cl1' _cell_volume 56.15342666 _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 Cl Cl0 1 3.03935962 3.03935962 3.03935962 1 Re Re1 1 4.55903943 4.55903943 4.55903943 1 Re Re2 1 1.51967981 1.51967981 1.51967981 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ClRe2Si
Fm-3m
225
cubic
m-3m
12,891.753904
false
[CIF] data_BeSn4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00530915 _cell_length_b 6.00530915 _cell_length_c 6.00530915 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSn4Mo _chemical_formula_sum 'Be1 Sn4 Mo1' _cell_volume 153.14086996 _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 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 2.12319741 2.12319741 2.12319741 1 Sn Sn2 1 3.18670229 3.18670229 5.30608735 1 Sn Sn3 1 3.18670229 5.30608735 3.18670229 1 Sn Sn4 1 5.30608735 3.18670229 3.18670229 1 Sn Sn5 1 5.30608735 5.30608735 5.30608735 1 [/CIF]
BeMoSn4
F-43m
216
cubic
-43m
6,287.026969
false
[CIF] data_BeAg2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33298831 _cell_length_b 3.33298831 _cell_length_c 6.98007338 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAg2Bi _chemical_formula_sum 'Be1 Ag2 Bi1' _cell_volume 77.54031632 _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 Ag Ag0 1 0.00000000 0.00000000 0.37236884 1 Ag Ag1 1 1.66649415 1.66649415 2.10057191 1 Be Be2 1 0.00000000 0.00000000 2.87110653 1 Bi Bi3 1 1.66649415 1.66649415 5.12606279 1 [/CIF]
Ag2BeBi
P4mm
99
tetragonal
4mm
9,288.381416
false
[CIF] data_Ga2PSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84244514 _cell_length_b 6.84244514 _cell_length_c 6.84244514 _cell_angle_alpha 150.76662649 _cell_angle_beta 150.37065694 _cell_angle_gamma 42.10822312 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2PSe _chemical_formula_sum 'Ga2 P1 Se1' _cell_volume 77.16364977 _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 Ga Ga0 1 -0.00000000 0.00000000 0.35208581 1 Ga Ga1 1 1.72669912 0.00000000 3.88500786 1 P P2 1 0.00000000 0.00000000 5.88078264 1 Se Se3 1 -0.00000000 1.74956752 2.65343203 1 [/CIF]
Ga2PSe
Imm2
44
orthorhombic
mm2
5,366.579191
false
[CIF] data_TlIr3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80868988 _cell_length_b 4.80868988 _cell_length_c 4.80868988 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlIr3Pd _chemical_formula_sum 'Tl1 Ir3 Pd1' _cell_volume 111.19373256 _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 2.40434494 2.40434494 2.40434494 1 Ir Ir1 1 0.00000000 2.40434494 0.00000000 1 Ir Ir2 1 0.00000000 0.00000000 2.40434494 1 Ir Ir3 1 2.40434494 0.00000000 0.00000000 1 Pd Pd4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ir3PdTl
Pm-3m
221
cubic
m-3m
13,253.017962
false
[CIF] data_GaFeBiPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16939965 _cell_length_b 5.16939965 _cell_length_c 5.16939965 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaFeBiPb _chemical_formula_sum 'Ga1 Fe1 Bi1 Pb1' _cell_volume 97.67992791 _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 Bi Bi0 1 3.65531755 3.65531755 3.65531755 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 5.48297633 5.48297633 5.48297633 1 Pb Pb3 1 1.82765877 1.82765877 1.82765877 1 [/CIF]
BiFeGaPb
F-43m
216
cubic
-43m
9,209.613497
false
[CIF] data_YBi2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33785073 _cell_length_b 5.33785073 _cell_length_c 5.33785073 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBi2Au _chemical_formula_sum 'Y1 Bi2 Au1' _cell_volume 107.54352744 _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 Au Au0 1 3.77443045 3.77443045 3.77443045 1 Bi Bi1 1 1.88721523 1.88721523 1.88721522 1 Bi Bi2 1 5.66164567 5.66164568 5.66164568 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuBi2Y
Fm-3m
225
cubic
m-3m
10,867.623411
false
[CIF] data_ScOs2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47326359 _cell_length_b 4.47326359 _cell_length_c 4.47326359 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScOs2Pd _chemical_formula_sum 'Sc1 Os2 Pd1' _cell_volume 63.29340686 _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 Os Os0 1 1.58153751 1.58153751 1.58153751 1 Os Os1 1 3.16307502 3.16307502 3.16307502 1 Pd Pd2 1 4.74461253 4.74461253 4.74461253 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Os2PdSc
F-43m
216
cubic
-43m
13,953.022167
false
[CIF] data_Ti2MnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17177046 _cell_length_b 4.17177046 _cell_length_c 4.17177046 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnP _chemical_formula_sum 'Ti2 Mn1 P1' _cell_volume 51.33885933 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 4.42483077 4.42483077 4.42483077 1 P P1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 1.47494359 1.47494359 1.47494359 1 Ti Ti3 1 2.94988718 2.94988718 2.94988718 1 [/CIF]
MnPTi2
F-43m
216
cubic
-43m
5,875.275819
false
[CIF] data_SiPdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11349593 _cell_length_b 4.11349593 _cell_length_c 2.92722567 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiPdRu _chemical_formula_sum 'Si1 Pd1 Ru1' _cell_volume 42.89522799 _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 Pd Pd0 1 2.05674799 1.18746398 2.67050072 1 Ru Ru1 1 0.00000002 2.37492797 1.22324440 1 Si Si2 1 0.00000000 0.00000000 1.96070622 1 [/CIF]
PdRuSi
P3m1
156
trigonal
3m
9,119.483415
false
[CIF] data_LiCdCuHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58843873 _cell_length_b 4.58843873 _cell_length_c 4.58843873 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCdCuHg _chemical_formula_sum 'Li1 Cd1 Cu1 Hg1' _cell_volume 68.30929646 _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 1 4.86677421 4.86677421 4.86677421 1 Cu Cu1 1 3.24451614 3.24451614 3.24451614 1 Hg Hg2 1 1.62225807 1.62225807 1.62225807 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdCuHgLi
F-43m
216
cubic
-43m
9,322.256831
false
[CIF] data_TaInBiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91444665 _cell_length_b 4.91444665 _cell_length_c 4.91444665 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaInBiPt _chemical_formula_sum 'Ta1 In1 Bi1 Pt1' _cell_volume 83.92838687 _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 Bi Bi0 1 1.73751928 1.73751928 1.73751928 1 In In1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 5.21255783 5.21255783 5.21255783 1 Ta Ta3 1 3.47503855 3.47503855 3.47503855 1 [/CIF]
BiInPtTa
F-43m
216
cubic
-43m
13,846.27494
false
[CIF] data_MgTa2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87914153 _cell_length_b 2.87914153 _cell_length_c 8.60751874 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTa2Ir _chemical_formula_sum 'Mg1 Ta2 Ir1' _cell_volume 71.35164743 _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 Ir Ir0 1 0.00000000 0.00000000 4.30375937 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 1.43957077 1.43957077 2.39690527 1 Ta Ta3 1 1.43957077 1.43957077 6.21061347 1 [/CIF]
IrMgTa2
P4/mmm
123
tetragonal
4/mmm
13,461.29097
false
[CIF] data_CoTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23778582 _cell_length_b 3.23778582 _cell_length_c 3.23778582 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoTe _chemical_formula_sum 'Co1 Te1' _cell_volume 33.94254091 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 Te Te1 1 1.61889291 1.61889291 1.61889291 1 [/CIF]
CoTe
Pm-3m
221
cubic
m-3m
9,125.588396
false
[CIF] data_K2SrTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26597158 _cell_length_b 4.26597158 _cell_length_c 11.28640154 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2SrTl _chemical_formula_sum 'K2 Sr1 Tl1' _cell_volume 205.39573145 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 10.53521748 1 K K1 1 2.13298579 2.13298579 3.01236540 1 Sr Sr2 1 0.00000000 0.00000000 6.48541598 1 Tl Tl3 1 2.13298579 2.13298579 8.18300499 1 [/CIF]
K2SrTl
P4mm
99
tetragonal
4mm
2,992.92257
false
[CIF] data_Mn2NbIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68166610 _cell_length_b 2.68166610 _cell_length_c 7.75864653 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2NbIr _chemical_formula_sum 'Mn2 Nb1 Ir1' _cell_volume 55.79501138 _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 Ir Ir0 1 0.00000000 0.00000000 3.87932326 1 Mn Mn1 1 1.34083305 1.34083305 5.65761358 1 Mn Mn2 1 1.34083305 1.34083305 2.10103295 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrMn2Nb
P4/mmm
123
tetragonal
4/mmm
11,755.747242
false
[CIF] data_CrAgOsAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48151075 _cell_length_b 4.48151075 _cell_length_c 4.48151075 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrAgOsAu _chemical_formula_sum 'Cr1 Ag1 Os1 Au1' _cell_volume 63.64412634 _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 Ag Ag0 1 3.16890664 3.16890664 3.16890664 1 Au Au1 1 1.58445332 1.58445332 1.58445332 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 4.75335996 4.75335996 4.75335996 1 [/CIF]
AgAuCrOs
F-43m
216
cubic
-43m
14,273.366562
false
[CIF] data_HgBRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32498409 _cell_length_b 4.32498409 _cell_length_c 4.32498409 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgBRu2 _chemical_formula_sum 'Hg1 B1 Ru2' _cell_volume 57.20560004 _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 B B0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 1.52911279 1.52911279 1.52911279 1 Ru Ru2 1 3.05822558 3.05822558 3.05822558 1 Ru Ru3 1 4.58733837 4.58733837 4.58733837 1 [/CIF]
BHgRu2
F-43m
216
cubic
-43m
12,004.086761
false
[CIF] data_Rb3AlI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03297275 _cell_length_b 7.03297275 _cell_length_c 7.03297275 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3AlI _chemical_formula_sum 'Rb3 Al1 I1' _cell_volume 347.86986135 _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 I I0 1 3.51648637 3.51648637 3.51648637 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Rb Rb2 1 0.00000000 3.51648637 0.00000000 1 Rb Rb3 1 0.00000000 0.00000000 3.51648637 1 Rb Rb4 1 3.51648637 0.00000000 0.00000000 1 [/CIF]
AlIRb3
Pm-3m
221
cubic
m-3m
1,958.495596
false
[CIF] data_FeSi2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79319568 _cell_length_b 2.79319568 _cell_length_c 7.34550597 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSi2Se _chemical_formula_sum 'Fe1 Si2 Se1' _cell_volume 57.30921232 _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 0.00000000 0.00000000 0.00000000 1 Se Se1 1 0.00000000 0.00000000 3.67275298 1 Si Si2 1 1.39659784 1.39659784 5.95366738 1 Si Si3 1 1.39659784 1.39659784 1.39183859 1 [/CIF]
FeSeSi2
P4/mmm
123
tetragonal
4/mmm
5,533.545061
false
[CIF] data_YHfNbTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03354962 _cell_length_b 5.03354962 _cell_length_c 5.03354962 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHfNbTl _chemical_formula_sum 'Y1 Hf1 Nb1 Tl1' _cell_volume 90.17955020 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 1.77962853 1.77962853 1.77962853 1 Nb Nb1 1 5.33888560 5.33888560 5.33888560 1 Tl Tl2 1 3.55925707 3.55925707 3.55925707 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfNbTlY
F-43m
216
cubic
-43m
10,397.949211
false
[CIF] data_LiPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23415030 _cell_length_b 6.23415030 _cell_length_c 6.23415030 _cell_angle_alpha 154.78187798 _cell_angle_beta 154.78187798 _cell_angle_gamma 35.96414391 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiPt2 _chemical_formula_sum 'Li1 Pt2' _cell_volume 43.92786269 _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 0.00000000 0.00000000 0.00000000 1 Pt Pt1 1 -0.00000000 0.00000000 4.00894221 1 Pt Pt2 1 0.00000000 0.00000000 7.85032133 1 [/CIF]
LiPt2
I4/mmm
139
tetragonal
4/mmm
15,011.31555
false
[CIF] data_Cs3GaN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.12233604 _cell_length_b 7.12233604 _cell_length_c 7.12233604 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3GaN _chemical_formula_sum 'Cs3 Ga1 N1' _cell_volume 361.29951701 _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 3.56116802 0.00000000 3.56116802 1 Cs Cs1 1 3.56116802 3.56116802 0.00000000 1 Cs Cs2 1 0.00000000 3.56116802 3.56116802 1 Ga Ga3 1 3.56116802 3.56116802 3.56116802 1 N N4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cs3GaN
Pm-3m
221
cubic
m-3m
2,217.330733
false
[CIF] data_BeMo2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47925215 _cell_length_b 4.72032694 _cell_length_c 4.72032694 _cell_angle_alpha 40.73281663 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeMo2P _chemical_formula_sum 'Be1 Mo2 P1' _cell_volume 50.58621978 _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 1 0.00000000 0.00000000 2.88944539 1 Mo Mo1 1 1.73962608 -0.00000000 7.87694190 1 Mo Mo2 1 0.00000000 -0.00000000 5.34238944 1 P P3 1 1.73962608 -0.00000000 1.57448320 1 [/CIF]
BeMo2P
Amm2
38
orthorhombic
mm2
7,612.526164
false
[CIF] data_TiTlPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78814679 _cell_length_b 4.78814679 _cell_length_c 4.98161867 _cell_angle_alpha 104.27692347 _cell_angle_beta 104.27692347 _cell_angle_gamma 39.84949345 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTlPd2 _chemical_formula_sum 'Ti1 Tl1 Pd2' _cell_volume 70.62030650 _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 Pd Pd0 1 1.33920221 0.00000000 3.74569661 1 Pd Pd1 1 6.35713419 0.00000000 1.06148355 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 3.84816820 0.00000000 2.40359008 1 [/CIF]
Pd2TiTl
C2/m
12
monoclinic
2/m
10,935.95668
false
[CIF] data_PrH10C11NO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.78705625 _cell_length_b 8.14818207 _cell_length_c 10.16551160 _cell_angle_alpha 82.09859265 _cell_angle_beta 83.97971696 _cell_angle_gamma 70.45660960 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrH10C11NO7 _chemical_formula_sum 'Pr2 H20 C22 N2 O14' _cell_volume 600.87511684 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 2.61378713 1.28121082 5.36855960 1 Pr Pr1 1 8.96516830 7.50195627 4.68038006 1 H H2 1 7.86640205 1.56492540 8.48299501 1 H H3 1 3.71255339 7.21824168 1.56594466 1 H H4 1 7.65145417 1.46214599 0.48423280 1 H H5 1 3.92750127 7.32102110 9.56470686 1 H H6 1 3.63644898 2.77558960 1.47765523 1 H H7 1 7.94250646 6.00757749 8.57128443 1 H H8 1 3.89104178 2.86427478 9.44715563 1 H H9 1 7.68791365 5.91889231 0.60178403 1 H H10 1 4.63503281 4.37909418 2.42531055 1 H H11 1 6.94392263 4.40407291 7.62362912 1 H H12 1 5.98096690 4.55825099 3.54324286 1 H H13 1 5.59798854 4.22491610 6.50569681 1 H H14 1 7.83339314 4.26070815 2.73507697 1 H H15 1 3.74556230 4.52245894 7.31386269 1 H H16 1 8.14902362 3.32388424 1.28775927 1 H H17 1 3.42993181 5.45928285 8.76118039 1 H H18 1 8.39573410 3.66502923 5.87552232 1 H H19 1 3.18322134 5.11813786 4.17341734 1 H H20 1 7.78464992 2.30891985 6.44774116 1 H H21 1 3.79430552 6.47424724 3.60119850 1 C C22 1 5.82623580 2.21769332 8.76868708 1 C C23 1 5.75271964 6.56547377 1.28025259 1 C C24 1 7.17921136 2.10542734 9.13149760 1 C C25 1 4.39974408 6.67773975 0.91744206 1 C C26 1 6.59739177 1.58050362 0.24296359 1 C C27 1 4.98156366 7.20266347 9.80597607 1 C C28 1 5.74006827 2.32357978 1.09284864 1 C C29 1 5.83888717 6.45958731 8.95609103 1 C C30 1 4.35267077 2.31342156 0.80075307 1 C C31 1 7.22628466 6.46974553 9.24818659 1 C C32 1 4.95438401 2.83472766 9.68309005 1 C C33 1 6.62457142 5.94843943 0.36584961 1 C C34 1 5.35201161 1.78662036 7.43957109 1 C C35 1 6.22694382 6.99654673 2.60936858 1 C C36 1 5.38000383 3.81249207 3.00771906 1 C C37 1 6.19895161 4.97067502 7.04122060 1 C C38 1 4.61595312 3.02778764 4.05770184 1 C C39 1 6.96300232 5.75537944 5.99123783 1 C C40 1 7.66714153 3.27577672 2.27525362 1 C C41 1 3.91181391 5.50739037 7.77368604 1 C C42 1 8.43745924 2.28452317 3.13885343 1 C C43 1 3.14149619 6.49864392 6.91008624 1 N N44 1 6.24825682 3.05310304 2.14317357 1 N N45 1 5.33069862 5.73006405 7.90576610 1 O O46 1 6.23837362 1.44687083 6.55874550 1 O O47 1 5.34058181 7.33629626 3.49019416 1 O O48 1 4.10067154 1.83220599 7.18518823 1 O O49 1 7.47828389 6.95096110 2.86375144 1 O O50 1 3.82100142 3.65587289 4.82368919 1 O O51 1 7.75795402 5.12729420 5.22525047 1 O O52 1 4.74599377 1.75720333 4.12479036 1 O O53 1 6.83296167 7.02596376 5.92414930 1 O O54 1 7.83805475 1.30811468 3.70850419 1 O O55 1 3.74090069 7.47505241 6.34043548 1 O O56 1 1.87867032 2.52366265 3.30065082 1 O O57 1 9.70028512 6.25950444 6.74828885 1 O O58 1 8.64594938 2.77986441 6.26795628 1 O O59 1 2.93300606 6.00330267 3.78098338 1 [/CIF]
C22H20N2O14Pr2
P-1
2
triclinic
-1
2,261.163932
true
[CIF] data_Sn4As3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.44076882 _cell_length_b 12.44076882 _cell_length_c 12.44076882 _cell_angle_alpha 19.24004509 _cell_angle_beta 19.24004509 _cell_angle_gamma 19.24004509 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn4As3 _chemical_formula_sum 'Sn4 As3' _cell_volume 182.77394619 _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 Sn Sn0 1 0.00000000 -0.00000000 31.67597462 1 Sn Sn1 1 0.00000000 -0.00000000 4.94487697 1 Sn Sn2 1 -0.00000000 -0.00000000 26.02138555 1 Sn Sn3 1 0.00000000 -0.00000000 10.59946604 1 As As4 1 0.00000000 0.00000000 15.73656586 1 As As5 1 0.00000000 -0.00000000 -0.00000000 1 As As6 1 0.00000000 0.00000000 20.88428573 1 [/CIF]
As3Sn4
R-3m
166
trigonal
-3m
6,356.05425
false
[CIF] data_YZrPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30676892 _cell_length_b 5.30676892 _cell_length_c 5.30676892 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrPb2 _chemical_formula_sum 'Y1 Zr1 Pb2' _cell_volume 105.67579731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 1.87622615 1.87622615 1.87622615 1 Pb Pb1 1 5.62867844 5.62867844 5.62867844 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 3.75245229 3.75245229 3.75245229 1 [/CIF]
Pb2YZr
Fm-3m
225
cubic
m-3m
9,342.158444
false
[CIF] data_MnAlSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11088104 _cell_length_b 3.94334472 _cell_length_c 4.10679178 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAlSi2 _chemical_formula_sum 'Mn1 Al1 Si2' _cell_volume 50.37914957 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 1.55544052 0.00000000 2.05339589 1 Si Si2 1 1.55544052 1.97167236 0.00000000 1 Si Si3 1 0.00000000 1.97167236 2.05339589 1 [/CIF]
AlMnSi2
Pmmm
47
orthorhombic
mmm
4,551.581572
false
[CIF] data_MnCdP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41802648 _cell_length_b 3.41802648 _cell_length_c 6.30331430 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCdP2 _chemical_formula_sum 'Mn1 Cd1 P2' _cell_volume 73.64102227 _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 1 1.70901324 1.70901324 2.87141375 1 Mn Mn1 1 0.00000000 0.00000000 5.76529976 1 P P2 1 1.70901324 1.70901324 5.45044058 1 P P3 1 0.00000000 0.00000000 1.67113166 1 [/CIF]
CdMnP2
P4mm
99
tetragonal
4mm
5,170.432171
false
[CIF] data_NaMoSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64382745 _cell_length_b 4.64382745 _cell_length_c 4.64382745 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMoSe2 _chemical_formula_sum 'Na1 Mo1 Se2' _cell_volume 70.81303762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 3.28368188 3.28368188 3.28368188 1 Na Na1 1 -0.00000000 -0.00000000 -0.00000000 1 Se Se2 1 1.64184094 1.64184094 1.64184094 1 Se Se3 1 4.92552282 4.92552282 4.92552282 1 [/CIF]
MoNaSe2
Fm-3m
225
cubic
m-3m
6,492.504286
false
[CIF] data_TaVZnRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42392465 _cell_length_b 4.42392465 _cell_length_c 4.42392465 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVZnRe _chemical_formula_sum 'Ta1 V1 Zn1 Re1' _cell_volume 61.22209208 _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 Re Re0 1 4.69228068 4.69228068 4.69228068 1 Ta Ta1 1 3.12818712 3.12818712 3.12818712 1 V V2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 1.56409356 1.56409356 1.56409356 1 [/CIF]
ReTaVZn
F-43m
216
cubic
-43m
13,113.426697
false
[CIF] data_In2TcTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25214185 _cell_length_b 3.25214185 _cell_length_c 8.82522654 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2TcTe _chemical_formula_sum 'In2 Tc1 Te1' _cell_volume 93.33936084 _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 In In0 1 0.00000000 0.00000000 0.15401812 1 In In1 1 1.62607093 1.62607093 2.62580619 1 Tc Tc2 1 0.00000000 0.00000000 4.50621530 1 Te Te3 1 1.62607093 1.62607093 5.95180020 1 [/CIF]
In2TcTe
P4mm
99
tetragonal
4mm
8,114.925324
false
[CIF] data_Ta2TlAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35632996 _cell_length_b 5.35632996 _cell_length_c 5.05527825 _cell_angle_alpha 100.34333874 _cell_angle_beta 100.34333874 _cell_angle_gamma 33.02477238 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TlAg _chemical_formula_sum 'Ta2 Tl1 Ag1' _cell_volume 77.64712815 _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 Ag Ag0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 1.85830775 -0.00000000 3.78992019 1 Ta Ta2 1 7.46584359 -0.00000000 1.17592279 1 Tl Tl3 1 4.66207567 0.00000000 2.48292149 1 [/CIF]
AgTa2Tl
C2/m
12
monoclinic
2/m
14,417.118683
false
[CIF] data_ZrAlZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59368849 _cell_length_b 4.59368849 _cell_length_c 4.59368849 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlZn2 _chemical_formula_sum 'Zr1 Al1 Zn2' _cell_volume 68.54402844 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 3.24822828 3.24822828 3.24822828 1 Zn Zn2 1 1.62411414 1.62411414 1.62411414 1 Zr Zr3 1 4.87234242 4.87234242 4.87234242 1 [/CIF]
AlZn2Zr
F-43m
216
cubic
-43m
6,031.408023
false
[CIF] data_BeCrBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45650249 _cell_length_b 3.45650249 _cell_length_c 6.83303432 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCrBr2 _chemical_formula_sum 'Be1 Cr1 Br2' _cell_volume 81.63705890 _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 1 0.00000000 0.00000000 0.00000000 1 Br Br1 1 1.72825125 1.72825125 1.71722953 1 Br Br2 1 1.72825125 1.72825125 5.11580479 1 Cr Cr3 1 0.00000000 0.00000000 3.41651716 1 [/CIF]
BeBr2Cr
P4/mmm
123
tetragonal
4/mmm
4,491.514856
false