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_HfSnGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70570486 _cell_length_b 3.71411903 _cell_length_c 5.95419183 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.27439752 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSnGe2 _chemical_formula_sum 'Hf1 Sn1 Ge2' _cell_volume 81.81630763 _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 1.71792872 1.85705952 1.65906893 1 Ge Ge1 1 1.64768512 1.85705952 4.28540232 1 Hf Hf2 1 -0.17004551 0.00000000 2.97223563 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ge2HfSn
P2/m
10
monoclinic
2/m
8,980.548591
false
[CIF] data_ScGeP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59479412 _cell_length_b 5.59479412 _cell_length_c 5.59479412 _cell_angle_alpha 141.56499996 _cell_angle_beta 140.25646733 _cell_angle_gamma 56.48001066 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScGeP2 _chemical_formula_sum 'Sc1 Ge1 P2' _cell_volume 69.04741663 _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 1.90176095 2.57830010 1 P P1 1 0.00000000 0.00000000 9.85373866 1 P P2 1 1.84155488 0.00000000 2.29336610 1 Sc Sc3 1 0.00000000 0.00000000 4.99005190 1 [/CIF]
GeP2Sc
Imm2
44
orthorhombic
mm2
4,317.886232
false
[CIF] data_Sr2NbGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68117432 _cell_length_b 3.68117432 _cell_length_c 9.21685398 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2NbGe _chemical_formula_sum 'Sr2 Nb1 Ge1' _cell_volume 124.89799754 _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 5.44523724 1 Nb Nb1 1 1.84058716 1.84058716 6.06497573 1 Sr Sr2 1 0.00000000 0.00000000 8.55865788 1 Sr Sr3 1 1.84058716 1.84058716 2.97326410 1 [/CIF]
GeNbSr2
P4mm
99
tetragonal
4mm
4,530.810651
false
[CIF] data_BeTlAgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51598114 _cell_length_b 4.51598114 _cell_length_c 4.51598114 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeTlAgRh _chemical_formula_sum 'Be1 Tl1 Ag1 Rh1' _cell_volume 65.12404409 _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 4.78992133 4.78992134 4.78992134 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 3.19328089 3.19328089 3.19328089 1 Tl Tl3 1 1.59664045 1.59664045 1.59664045 1 [/CIF]
AgBeRhTl
F-43m
216
cubic
-43m
10,815.506123
false
[CIF] data_AlTcBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05021945 _cell_length_b 5.05021945 _cell_length_c 5.05021945 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTcBr2 _chemical_formula_sum 'Al1 Tc1 Br2' _cell_volume 91.07847554 _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 Br Br1 1 1.78552221 1.78552221 1.78552221 1 Br Br2 1 5.35656663 5.35656663 5.35656663 1 Tc Tc3 1 3.57104442 3.57104442 3.57104442 1 [/CIF]
AlBr2Tc
Fm-3m
225
cubic
m-3m
5,208.793102
false
[CIF] data_V2PCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21025749 _cell_length_b 4.21025749 _cell_length_c 4.21025749 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2PCl _chemical_formula_sum 'V2 P1 Cl1' _cell_volume 52.77290151 _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 2.97710162 2.97710162 2.97710162 1 P P1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 4.46565243 4.46565243 4.46565243 1 V V3 1 1.48855081 1.48855081 1.48855081 1 [/CIF]
ClPV2
Fm-3m
225
cubic
m-3m
5,295.993343
false
[CIF] data_LaNbZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08312814 _cell_length_b 6.08312814 _cell_length_c 6.08312814 _cell_angle_alpha 146.38929977 _cell_angle_beta 146.38929977 _cell_angle_gamma 48.26888265 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNbZn _chemical_formula_sum 'La1 Nb1 Zn1' _cell_volume 68.68718890 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 11.09578142 1 Nb Nb1 1 -0.00000000 0.00000000 3.33683550 1 Zn Zn2 1 -0.00000000 0.00000000 7.77295564 1 [/CIF]
LaNbZn
I4mm
107
tetragonal
4mm
7,184.726659
false
[CIF] data_Ga2GeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08242765 _cell_length_b 5.08242765 _cell_length_c 5.08242765 _cell_angle_alpha 142.78865031 _cell_angle_beta 123.45284947 _cell_angle_gamma 69.65570005 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2GeRh _chemical_formula_sum 'Ga2 Ge1 Rh1' _cell_volume 65.14767580 _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 1.62156470 0.00000000 2.16526807 1 Ga Ga1 1 -0.00000000 2.40745492 2.00675297 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 4.17202104 1 [/CIF]
Ga2GeRh
Immm
71
orthorhombic
mmm
8,028.76979
false
[CIF] data_TlInIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59278222 _cell_length_b 4.59278222 _cell_length_c 4.59278222 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlInIr _chemical_formula_sum 'Tl1 In1 Ir1' _cell_volume 68.50346811 _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 0.00000000 1 Ir Ir1 1 1.62379373 1.62379373 1.62379373 1 Tl Tl2 1 3.24758745 3.24758745 3.24758745 1 [/CIF]
InIrTl
F-43m
216
cubic
-43m
12,396.891572
false
[CIF] data_CrGaAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39557653 _cell_length_b 4.39557653 _cell_length_c 2.97885728 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrGaAu _chemical_formula_sum 'Cr1 Ga1 Au1' _cell_volume 49.84390036 _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 2.19778829 1.26889363 2.52734852 1 Cr Cr1 1 0.00000000 0.00000000 1.01380829 1 Ga Ga2 1 0.00000002 2.53778728 2.41655778 1 [/CIF]
AuCrGa
P3m1
156
trigonal
3m
10,616.946108
false
[CIF] data_TaSi2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51021204 _cell_length_b 4.45225680 _cell_length_c 4.85272672 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSi2Pb _chemical_formula_sum 'Ta1 Si2 Pb1' _cell_volume 75.84018649 _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 2.22612840 2.42636336 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 1.75510602 0.00000000 2.42636336 1 Ta Ta3 1 1.75510602 2.22612840 0.00000000 1 [/CIF]
PbSi2Ta
Pmmm
47
orthorhombic
mmm
9,728.468408
false
[CIF] data_NbSi2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97035799 _cell_length_b 4.97035799 _cell_length_c 4.97035799 _cell_angle_alpha 135.57515040 _cell_angle_beta 135.57515040 _cell_angle_gamma 64.63784768 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSi2P _chemical_formula_sum 'Nb1 Si2 P1' _cell_volume 59.32020359 _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 Nb Nb0 1 1.87900187 -0.00000000 2.10018823 1 P P1 1 0.00000000 0.00000000 4.20037647 1 Si Si2 1 0.00000000 1.87900187 2.10018824 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
NbPSi2
I-4m2
119
tetragonal
-42m
5,040.137039
false
[CIF] data_OsWAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88741722 _cell_length_b 4.88741722 _cell_length_c 4.96676764 _cell_angle_alpha 99.52276940 _cell_angle_beta 99.52276940 _cell_angle_gamma 34.11219082 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsWAu2 _chemical_formula_sum 'Os1 W1 Au2' _cell_volume 65.53152294 _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 -0.82144904 0.00000000 4.86646127 1 Au Au1 1 1.65550929 -0.00000000 3.70266900 1 Os Os2 1 4.20991576 0.00000000 2.31887160 1 W W3 1 6.82464535 -0.00000000 1.34158220 1 [/CIF]
Au2OsW
Cm
8
monoclinic
m
19,460.851154
false
[CIF] data_CdRe2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49500800 _cell_length_b 4.49500800 _cell_length_c 4.49500800 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdRe2Pd _chemical_formula_sum 'Cd1 Re2 Pd1' _cell_volume 64.22090331 _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 3.17845064 3.17845064 3.17845064 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 4.76767596 4.76767596 4.76767596 1 Re Re3 1 1.58922532 1.58922532 1.58922532 1 [/CIF]
CdPdRe2
Fm-3m
225
cubic
m-3m
15,287.630193
false
[CIF] data_Hf2CdSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41991680 _cell_length_b 4.41991680 _cell_length_c 4.38988443 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CdSn _chemical_formula_sum 'Hf2 Cd1 Sn1' _cell_volume 85.75930950 _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 Hf Hf1 1 0.00000000 2.20995840 2.19494222 1 Hf Hf2 1 2.20995840 0.00000000 2.19494222 1 Sn Sn3 1 2.20995840 2.20995840 0.00000000 1 [/CIF]
CdHf2Sn
P4/mmm
123
tetragonal
4/mmm
11,387.273187
false
[CIF] data_CoN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70673225 _cell_length_b 2.70673225 _cell_length_c 2.56089012 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoN _chemical_formula_sum 'Co1 N1' _cell_volume 16.24845866 _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 1.56273259 1.28044506 1 N N1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CoN
P-6m2
187
hexagonal
-6m2
7,454.207904
false
[CIF] data_KTaTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96334396 _cell_length_b 2.96334396 _cell_length_c 10.55853528 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTaTi2 _chemical_formula_sum 'K1 Ta1 Ti2' _cell_volume 92.71880011 _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 5.30151500 1 Ta Ta1 1 1.48167198 1.48167198 8.61499718 1 Ti Ti2 1 0.00000000 0.00000000 0.02968860 1 Ti Ti3 1 1.48167198 1.48167198 1.89160214 1 [/CIF]
KTaTi2
P4mm
99
tetragonal
4mm
5,655.438641
false
[CIF] data_Zn2FeCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37787306 _cell_length_b 4.37787306 _cell_length_c 4.37787306 _cell_angle_alpha 128.72304441 _cell_angle_beta 128.72304441 _cell_angle_gamma 75.45661698 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2FeCo _chemical_formula_sum 'Zn2 Fe1 Co1' _cell_volume 49.69801690 _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 1.89426754 1.73127652 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 1.89426754 0.00000000 1.73127652 1 Zn Zn3 1 0.00000000 0.00000000 3.46255303 1 [/CIF]
CoFeZn2
I-4m2
119
tetragonal
-42m
8,204.065084
false
[CIF] data_Mn3InSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63102605 _cell_length_b 4.63102605 _cell_length_c 4.63102605 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3InSe _chemical_formula_sum 'Mn3 In1 Se1' _cell_volume 99.31884762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 2.31551303 0.00000000 1 Mn Mn1 1 0.00000000 0.00000000 2.31551303 1 Mn Mn2 1 2.31551303 0.00000000 0.00000000 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 In In4 1 2.31551303 2.31551303 2.31551303 1 [/CIF]
InMn3Se
Pm-3m
221
cubic
m-3m
5,995.400303
false
[CIF] data_Tl2GeB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23963604 _cell_length_b 3.23963604 _cell_length_c 8.47716980 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2GeB _chemical_formula_sum 'Tl2 Ge1 B1' _cell_volume 88.96994574 _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 5.40318713 1 Ge Ge1 1 1.61981802 1.61981802 5.38128543 1 Tl Tl2 1 0.00000000 0.00000000 8.03342684 1 Tl Tl3 1 1.61981802 1.61981802 2.37502518 1 [/CIF]
BGeTl2
P4mm
99
tetragonal
4mm
9,186.771412
false
[CIF] data_MgTiFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01475681 _cell_length_b 3.01475681 _cell_length_c 6.68293736 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTiFe2 _chemical_formula_sum 'Mg1 Ti1 Fe2' _cell_volume 60.73960456 _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 0.10451071 1 Fe Fe1 1 1.50737841 1.50737841 1.38890137 1 Mg Mg2 1 0.00000000 0.00000000 3.13017672 1 Ti Ti3 1 1.50737841 1.50737841 5.40081723 1 [/CIF]
Fe2MgTi
P4mm
99
tetragonal
4mm
5,026.539703
false
[CIF] data_InNiBiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74505925 _cell_length_b 4.74505925 _cell_length_c 4.74505925 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InNiBiRh _chemical_formula_sum 'In1 Ni1 Bi1 Rh1' _cell_volume 75.54572965 _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 5.03289535 5.03289536 5.03289536 1 In In1 1 3.35526357 3.35526357 3.35526357 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 1.67763178 1.67763178 1.67763178 1 [/CIF]
BiInNiRh
F-43m
216
cubic
-43m
10,669.314906
false
[CIF] data_SrY2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61637941 _cell_length_b 3.61637941 _cell_length_c 9.10767257 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrY2Ni _chemical_formula_sum 'Sr1 Y2 Ni1' _cell_volume 119.11196374 _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 0.00000000 0.00000000 4.18133685 1 Sr Sr1 1 1.80818971 1.80818971 6.34224346 1 Y Y2 1 0.00000000 0.00000000 0.32885693 1 Y Y3 1 1.80818971 1.80818971 2.80907162 1 [/CIF]
NiSrY2
P4mm
99
tetragonal
4mm
4,518.625788
false
[CIF] data_InB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08041292 _cell_length_b 3.08041292 _cell_length_c 3.83362720 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InB2 _chemical_formula_sum 'In1 B2' _cell_volume 36.37707289 _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 1.54020646 1.91681360 1 B B1 1 1.54020646 0.00000000 1.91681360 1 In In2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
B2In
P4/mmm
123
tetragonal
4/mmm
6,228.207282
false
[CIF] data_LiVGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.68742154 _cell_length_b 6.68742154 _cell_length_c 6.68742154 _cell_angle_alpha 157.56894732 _cell_angle_beta 157.56894732 _cell_angle_gamma 31.93174895 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVGa _chemical_formula_sum 'Li1 V1 Ga1' _cell_volume 43.51027038 _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 0.01953707 1 Li Li1 1 -0.00000000 0.00000000 4.38501044 1 V V2 1 0.00000000 0.00000000 8.45437032 1 [/CIF]
GaLiV
I4mm
107
tetragonal
4mm
4,869.974744
false
[CIF] data_KBa2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04867458 _cell_length_b 4.04867458 _cell_length_c 11.75125537 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBa2Cl _chemical_formula_sum 'K1 Ba2 Cl1' _cell_volume 192.62382652 _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 2.02433729 2.02433729 9.57072051 1 Ba Ba1 1 2.02433729 2.02433729 2.18053486 1 Cl Cl2 1 0.00000000 0.00000000 0.00000000 1 K K3 1 0.00000000 0.00000000 5.87562769 1 [/CIF]
Ba2ClK
P4/mmm
123
tetragonal
4/mmm
3,010.381179
false
[CIF] data_ScCrNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12138526 _cell_length_b 4.12138526 _cell_length_c 3.30825306 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCrNi2 _chemical_formula_sum 'Sc1 Cr1 Ni2' _cell_volume 56.19337942 _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 2.06069263 2.06069263 0.00000000 1 Ni Ni1 1 2.06069263 0.00000000 1.65412653 1 Ni Ni2 1 0.00000000 2.06069263 1.65412653 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrNi2Sc
P4/mmm
123
tetragonal
4/mmm
6,333.817388
false
[CIF] data_VRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72581968 _cell_length_b 2.72581968 _cell_length_c 8.65221100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VRu3 _chemical_formula_sum 'V1 Ru3' _cell_volume 55.67394295 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.00000000 0.00000000 0.00000000 1 Ru Ru1 1 0.00000000 0.00000000 4.32610550 1 Ru Ru2 1 0.00000000 1.57375273 2.15934095 1 Ru Ru3 1 -0.00000000 1.57375273 6.49287005 1 [/CIF]
Ru3V
P-6m2
187
hexagonal
-6m2
10,562.97299
false
[CIF] data_TcNiAg4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31605162 _cell_length_b 5.31605162 _cell_length_c 5.31605162 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcNiAg4 _chemical_formula_sum 'Tc1 Ni1 Ag4' _cell_volume 106.23131817 _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 2.81772197 2.81772197 4.70031033 1 Ag Ag1 1 2.81772197 4.70031033 2.81772197 1 Ag Ag2 1 4.70031033 2.81772197 2.81772197 1 Ag Ag3 1 4.70031033 4.70031033 4.70031033 1 Ni Ni4 1 0.00000000 0.00000000 0.00000000 1 Tc Tc5 1 1.87950808 1.87950808 1.87950808 1 [/CIF]
Ag4NiTc
F-43m
216
cubic
-43m
9,207.997699
false
[CIF] data_KRe4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29649637 _cell_length_b 5.29649637 _cell_length_c 5.29649637 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KRe4W _chemical_formula_sum 'K1 Re4 W1' _cell_volume 105.06330035 _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 0.00000000 1 Re Re1 1 4.68057817 4.68057817 2.80979883 1 Re Re2 1 4.68057817 2.80979883 4.68057817 1 Re Re3 1 2.80979883 4.68057817 4.68057817 1 Re Re4 1 2.80979883 2.80979883 2.80979883 1 W W5 1 5.61778275 5.61778275 5.61778275 1 [/CIF]
KRe4W
F-43m
216
cubic
-43m
15,295.671687
false
[CIF] data_Cr2AsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83000988 _cell_length_b 2.83000988 _cell_length_c 6.43971443 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2AsRh _chemical_formula_sum 'Cr2 As1 Rh1' _cell_volume 51.57538901 _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 Cr Cr1 1 1.41500494 1.41500494 1.48589430 1 Cr Cr2 1 1.41500494 1.41500494 4.95382013 1 Rh Rh3 1 0.00000000 0.00000000 3.21985722 1 [/CIF]
AsCr2Rh
P4/mmm
123
tetragonal
4/mmm
9,073.551675
false
[CIF] data_BiClF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58375310 _cell_length_b 4.58375310 _cell_length_c 4.58375310 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiClF3 _chemical_formula_sum 'Bi1 Cl1 F3' _cell_volume 96.30828517 _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 2.29187655 2.29187655 2.29187655 1 Cl Cl1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.00000000 2.29187655 2.29187655 1 F F3 1 2.29187655 0.00000000 2.29187655 1 F F4 1 2.29187655 2.29187655 0.00000000 1 [/CIF]
BiClF3
Pm-3m
221
cubic
m-3m
5,197.205839
false
[CIF] data_NaMgZrGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86447282 _cell_length_b 4.86447282 _cell_length_c 4.86447282 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMgZrGa _chemical_formula_sum 'Na1 Mg1 Zr1 Ga1' _cell_volume 81.39399148 _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 3.43970172 3.43970172 3.43970172 1 Mg Mg1 1 1.71985086 1.71985086 1.71985086 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 5.15955258 5.15955258 5.15955258 1 [/CIF]
GaMgNaZr
F-43m
216
cubic
-43m
4,248.392134
false
[CIF] data_In4WBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87970001 _cell_length_b 5.87970001 _cell_length_c 5.87970001 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In4WBr _chemical_formula_sum 'In4 W1 Br1' _cell_volume 143.73102006 _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 In In1 1 5.19603753 5.19603753 3.11911397 1 In In2 1 5.19603753 3.11911397 5.19603753 1 In In3 1 3.11911397 5.19603753 5.19603753 1 In In4 1 3.11911397 3.11911397 3.11911397 1 W W5 1 6.23636363 6.23636363 6.23636363 1 [/CIF]
BrIn4W
F-43m
216
cubic
-43m
8,353.07725
false
[CIF] data_TbMgHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09712973 _cell_length_b 5.09712973 _cell_length_c 5.09712973 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbMgHg2 _chemical_formula_sum 'Tb1 Mg1 Hg2' _cell_volume 93.64014230 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 3.60421500 3.60421500 3.60421500 1 Mg Mg1 1 0.00000000 -0.00000000 0.00000000 1 Hg Hg2 1 1.80210750 1.80210750 1.80210750 1 Hg Hg3 1 5.40632250 5.40632250 5.40632250 1 [/CIF]
Hg2MgTb
Fm-3m
225
cubic
m-3m
10,363.463716
false
[CIF] data_HfScRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91194737 _cell_length_b 4.54060222 _cell_length_c 5.41258718 _cell_angle_alpha 90.00000000 _cell_angle_beta 102.18648487 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScRe2 _chemical_formula_sum 'Hf1 Sc1 Re2' _cell_volume 69.95252835 _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 -0.18723485 2.27030111 4.00269422 1 Re Re1 1 2.84834920 0.00000000 0.07247285 1 Re Re2 1 1.97100906 2.27030111 1.25924617 1 Sc Sc3 1 0.93389609 0.00000000 2.60151436 1 [/CIF]
HfRe2Sc
Pm
6
monoclinic
m
14,144.573263
false
[CIF] data_K4HfAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86084071 _cell_length_b 6.86084071 _cell_length_c 6.86084071 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4HfAs _chemical_formula_sum 'K4 Hf1 As1' _cell_volume 228.35841024 _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 Hf Hf1 1 2.42567350 2.42567350 2.42567350 1 K K2 1 3.62998785 3.62998785 6.07270613 1 K K3 1 3.62998785 6.07270613 3.62998785 1 K K4 1 6.07270613 3.62998785 3.62998785 1 K K5 1 6.07270613 6.07270613 6.07270613 1 [/CIF]
AsHfK4
F-43m
216
cubic
-43m
2,979.951031
false
[CIF] data_CdBiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73108471 _cell_length_b 4.73108471 _cell_length_c 4.73108471 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdBiPd _chemical_formula_sum 'Cd1 Bi1 Pd1' _cell_volume 74.88023080 _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 3.34538208 3.34538208 3.34538208 1 Cd Cd1 1 1.67269104 1.67269104 1.67269104 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiCdPd
F-43m
216
cubic
-43m
9,487.117431
false
[CIF] data_Bi2SbTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59334777 _cell_length_b 5.59334777 _cell_length_c 3.83060464 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2SbTe _chemical_formula_sum 'Bi2 Sb1 Te1' _cell_volume 119.84253182 _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 2.79667388 0.00000000 1.91530232 1 Bi Bi1 1 0.00000000 2.79667388 1.91530232 1 Sb Sb2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 2.79667388 2.79667388 0.00000000 1 [/CIF]
Bi2SbTe
P4/mmm
123
tetragonal
4/mmm
9,246.402608
false
[CIF] data_SrScVCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20913876 _cell_length_b 5.20913876 _cell_length_c 5.20913876 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrScVCd _chemical_formula_sum 'Sr1 Sc1 V1 Cd1' _cell_volume 99.94999585 _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 3.68341734 3.68341734 3.68341734 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 5.52512601 5.52512601 5.52512601 1 V V3 1 1.84170867 1.84170867 1.84170867 1 [/CIF]
CdScSrV
F-43m
216
cubic
-43m
4,916.465327
false
[CIF] data_Cr2OsPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89322156 _cell_length_b 3.89177975 _cell_length_c 5.71409902 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2OsPb _chemical_formula_sum 'Cr2 Os1 Pb1' _cell_volume 64.33950403 _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 1.44661078 1.94588988 4.66392190 1 Cr Cr1 1 1.44661078 1.94588988 1.05017712 1 Os Os2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 0.00000000 0.00000000 2.85704951 1 [/CIF]
Cr2OsPb
Pmmm
47
orthorhombic
mmm
12,941.211849
false
[CIF] data_LiTiVBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68811078 _cell_length_b 4.68811078 _cell_length_c 4.68811078 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiVBi _chemical_formula_sum 'Li1 Ti1 V1 Bi1' _cell_volume 72.85822680 _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 3.31499492 3.31499492 3.31499492 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 1.65749746 1.65749746 1.65749746 1 V V3 1 4.97249238 4.97249238 4.97249238 1 [/CIF]
BiLiTiV
F-43m
216
cubic
-43m
7,173.126733
false
[CIF] data_Ba2VSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74419064 _cell_length_b 5.74419064 _cell_length_c 4.10653245 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2VSe _chemical_formula_sum 'Ba2 V1 Se1' _cell_volume 135.49801998 _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 2.87209532 2.05326622 1 Ba Ba1 1 2.87209532 0.00000000 2.05326622 1 Se Se2 1 2.87209532 2.87209532 0.00000000 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba2SeV
P4/mmm
123
tetragonal
4/mmm
4,957.859993
false
[CIF] data_GaRhSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39795425 _cell_length_b 3.39795425 _cell_length_c 6.86389838 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaRhSe2 _chemical_formula_sum 'Ga1 Rh1 Se2' _cell_volume 79.25120962 _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 3.44298696 1 Rh Rh1 1 1.69897713 1.69897713 5.12291503 1 Se Se2 1 0.00000000 0.00000000 6.18167719 1 Se Se3 1 1.69897713 1.69897713 2.41216677 1 [/CIF]
GaRhSe2
P4mm
99
tetragonal
4mm
6,925.934636
false
[CIF] data_BaLaCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17865939 _cell_length_b 6.17865939 _cell_length_c 6.17865939 _cell_angle_alpha 140.58495693 _cell_angle_beta 140.58495693 _cell_angle_gamma 56.96619279 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLaCo2 _chemical_formula_sum 'Ba1 La1 Co2' _cell_volume 94.30494875 _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 0.00000000 5.43078116 1 Co Co1 1 0.00000000 2.08356040 2.71539058 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 La La3 1 2.08356040 0.00000000 2.71539058 1 [/CIF]
BaCo2La
I-4m2
119
tetragonal
-42m
6,939.36598
false
[CIF] data_TaTc2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82836085 _cell_length_b 4.82836085 _cell_length_c 4.82836085 _cell_angle_alpha 131.74443504 _cell_angle_beta 131.74443504 _cell_angle_gamma 70.63296467 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTc2Rh _chemical_formula_sum 'Ta1 Tc2 Rh1' _cell_volume 61.39012809 _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 3.93980399 1 Ta Ta1 1 -0.00000000 1.97370375 1.96990200 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 1.97370375 -0.00000000 1.96990199 1 [/CIF]
RhTaTc2
I-4m2
119
tetragonal
-42m
13,028.558004
false
[CIF] data_CaZn2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76264030 _cell_length_b 4.76264030 _cell_length_c 4.76264030 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZn2Si _chemical_formula_sum 'Ca1 Zn2 Si1' _cell_volume 76.38856449 _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 5.05154287 5.05154288 5.05154288 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 1.68384763 1.68384763 1.68384763 1 Zn Zn3 1 3.36769525 3.36769525 3.36769525 1 [/CIF]
CaSiZn2
F-43m
216
cubic
-43m
4,324.210636
false
[CIF] data_TeP2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39918296 _cell_length_b 3.39918296 _cell_length_c 6.38978667 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeP2Pt _chemical_formula_sum 'Te1 P2 Pt1' _cell_volume 73.83043733 _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 1.69959148 1.69959148 0.88613197 1 P P1 1 0.00000000 0.00000000 1.08224162 1 Pt Pt2 1 1.69959148 1.69959148 3.17760864 1 Te Te3 1 0.00000000 0.00000000 4.43869777 1 [/CIF]
P2PtTe
P4mm
99
tetragonal
4mm
8,650.84503
false
[CIF] data_ZrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57433650 _cell_length_b 4.57433650 _cell_length_c 5.49666589 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRe _chemical_formula_sum 'Zr2 Re2' _cell_volume 99.60615813 _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 Re Re0 1 2.28716825 1.32049720 1.37416647 1 Re Re1 1 0.00000000 2.64099441 4.12249942 1 Zr Zr2 1 2.28716825 1.32049720 4.12249942 1 Zr Zr3 1 0.00000000 2.64099441 1.37416647 1 [/CIF]
Re2Zr2
P6_3/mmc
194
hexagonal
6/mmm
9,250.131168
false
[CIF] data_K2BrCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64332002 _cell_length_b 4.64332002 _cell_length_c 6.56780440 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2BrCl _chemical_formula_sum 'K2 Br1 Cl1' _cell_volume 141.60462634 _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 2.32166001 2.32166001 3.28390220 1 Cl Cl1 1 0.00000000 0.00000000 0.00000000 1 K K2 1 2.32166001 2.32166001 0.00000000 1 K K3 1 0.00000000 0.00000000 3.28390220 1 [/CIF]
BrClK2
P4/mmm
123
tetragonal
4/mmm
2,269.81052
false
[CIF] data_Sc2AlFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05724032 _cell_length_b 3.05724032 _cell_length_c 7.62017145 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlFe _chemical_formula_sum 'Sc2 Al1 Fe1' _cell_volume 71.22359651 _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 4.25977140 1 Fe Fe1 1 1.52862016 1.52862016 5.52326250 1 Sc Sc2 1 0.00000000 0.00000000 7.08401017 1 Sc Sc3 1 1.52862016 1.52862016 2.18338448 1 [/CIF]
AlFeSc2
P4mm
99
tetragonal
4mm
4,027.300129
false
[CIF] data_HfCrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76446800 _cell_length_b 3.76446800 _cell_length_c 3.76446800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCrO3 _chemical_formula_sum 'Hf1 Cr1 O3' _cell_volume 53.34710166 _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 Hf Hf1 1 1.88223400 1.88223400 1.88223400 1 O O2 1 0.00000000 0.00000000 1.88223400 1 O O3 1 1.88223400 0.00000000 0.00000000 1 O O4 1 0.00000000 1.88223400 0.00000000 1 [/CIF]
CrHfO3
Pm-3m
221
cubic
m-3m
8,668.400816
false
[CIF] data_Ce2ScPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53344955 _cell_length_b 5.53344955 _cell_length_c 5.53344955 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2ScPb _chemical_formula_sum 'Ce2 Sc1 Pb1' _cell_volume 119.80442716 _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 5.86910955 5.86910955 5.86910955 1 Ce Ce1 1 1.95636985 1.95636985 1.95636985 1 Pb Pb2 1 3.91273970 3.91273970 3.91273970 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ce2PbSc
Fm-3m
225
cubic
m-3m
7,379.117345
false
[CIF] data_YTcHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79248107 _cell_length_b 4.79248107 _cell_length_c 4.79248107 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTcHg _chemical_formula_sum 'Y1 Tc1 Hg1' _cell_volume 77.83343890 _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 1.69439793 1.69439793 1.69439793 1 Tc Tc1 1 5.08319379 5.08319379 5.08319379 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgTcY
F-43m
216
cubic
-43m
8,286.371342
false
[CIF] data_TaZnSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49312687 _cell_length_b 4.49312687 _cell_length_c 4.49312687 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaZnSb _chemical_formula_sum 'Ta1 Zn1 Sb1' _cell_volume 64.14030901 _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 Sb Sb0 1 1.58856024 1.58856024 1.58856024 1 Ta Ta1 1 4.76568072 4.76568072 4.76568072 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
SbTaZn
F-43m
216
cubic
-43m
9,529.487995
false
[CIF] data_MoPb5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49244772 _cell_length_b 9.28798370 _cell_length_c 9.28798370 _cell_angle_alpha 20.55483478 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoPb5 _chemical_formula_sum 'Mo1 Pb5' _cell_volume 166.35818684 _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 0.00000000 0.00000000 18.18332102 1 Pb Pb1 1 0.00000000 -0.00000000 11.77265005 1 Pb Pb2 1 0.00000000 0.00000000 6.50003228 1 Pb Pb3 1 2.74622386 0.00000000 10.02963029 1 Pb Pb4 1 2.74622386 -0.00000000 4.14482288 1 Pb Pb5 1 2.74622386 -0.00000000 16.38859849 1 [/CIF]
MoPb5
Amm2
38
orthorhombic
mm2
11,298.895699
false
[CIF] data_YGeSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67818936 _cell_length_b 3.67818936 _cell_length_c 7.20263070 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 92.53684201 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGeSe2 _chemical_formula_sum 'Y1 Ge1 Se2' _cell_volume 97.34944581 _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 1.49255175 1 Se Se1 1 2.54266159 -0.00000000 0.63363869 1 Se Se2 1 0.00000000 0.00000000 4.93347467 1 Y Y3 1 2.54266159 -0.00000000 3.74428087 1 [/CIF]
GeSe2Y
Cmm2
35
orthorhombic
mm2
5,449.291672
false
[CIF] data_LiFeCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08326292 _cell_length_b 4.08326292 _cell_length_c 4.08326292 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFeCu2 _chemical_formula_sum 'Li1 Fe1 Cu2' _cell_volume 48.14010540 _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 1.44365145 1.44365145 1.44365145 1 Cu Cu1 1 2.88730290 2.88730290 2.88730290 1 Fe Fe2 1 4.33095435 4.33095435 4.33095435 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cu2FeLi
F-43m
216
cubic
-43m
6,549.629134
false
[CIF] data_YAlSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80244710 _cell_length_b 4.80244710 _cell_length_c 4.80244710 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAlSi2 _chemical_formula_sum 'Y1 Al1 Si2' _cell_volume 78.32001663 _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 Si Si1 1 3.39584291 3.39584291 3.39584291 1 Si Si2 1 1.69792145 1.69792145 1.69792145 1 Y Y3 1 5.09376436 5.09376437 5.09376437 1 [/CIF]
AlSi2Y
F-43m
216
cubic
-43m
3,647.977724
false
[CIF] data_GeBiIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75840522 _cell_length_b 4.75840522 _cell_length_c 3.20263005 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 98.83598638 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeBiIr2 _chemical_formula_sum 'Ge1 Bi1 Ir2' _cell_volume 71.65469126 _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 3.09551268 -0.00000000 0.00000000 1 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 Ir Ir2 1 1.54775634 1.80694643 1.60131502 1 Ir Ir3 1 1.54775634 -1.80694642 1.60131502 1 [/CIF]
BiGeIr2
Cmmm
65
orthorhombic
mmm
15,435.267841
false
[CIF] data_Al2TlFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93671144 _cell_length_b 2.93671144 _cell_length_c 8.26961444 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2TlFe _chemical_formula_sum 'Al2 Tl1 Fe1' _cell_volume 71.31942124 _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 1.46835572 1.46835572 6.92686796 1 Al Al1 1 1.46835572 1.46835572 1.34274648 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 0.00000000 0.00000000 4.13480722 1 [/CIF]
Al2FeTl
P4/mmm
123
tetragonal
4/mmm
7,315.45509
false
[CIF] data_GaCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64337321 _cell_length_b 6.67422936 _cell_length_c 6.70420047 _cell_angle_alpha 60.92686804 _cell_angle_beta 60.77859266 _cell_angle_gamma 60.23914525 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCl3 _chemical_formula_sum 'Ga2 Cl6' _cell_volume 213.25427831 _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 Cl Cl0 1 6.56872616 4.62000027 4.35453384 1 Cl Cl1 1 6.66050282 3.05520029 1.18579856 1 Cl Cl2 1 8.28766965 1.88557687 5.46883270 1 Cl Cl3 1 4.94155934 5.78962368 0.07149971 1 Cl Cl4 1 9.84688557 5.70698387 3.20654943 1 Cl Cl5 1 3.38234342 1.96821669 2.33378297 1 Ga Ga6 1 6.66018068 6.72497490 4.20479578 1 Ga Ga7 1 6.56904831 0.95022565 1.33553663 1 [/CIF]
Cl6Ga2
P-1
2
triclinic
-1
2,742.182171
false
[CIF] data_TcGe3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75539794 _cell_length_b 4.75539794 _cell_length_c 4.75539794 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcGe3Os _chemical_formula_sum 'Tc1 Ge3 Os1' _cell_volume 107.53766343 _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 2.37769897 0.00000000 1 Ge Ge1 1 0.00000000 0.00000000 2.37769897 1 Ge Ge2 1 2.37769897 0.00000000 0.00000000 1 Os Os3 1 2.37769897 2.37769897 2.37769897 1 Tc Tc4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ge3OsTc
Pm-3m
221
cubic
m-3m
7,829.690568
false
[CIF] data_Na2LaGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25437655 _cell_length_b 5.25437655 _cell_length_c 5.25437655 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2LaGa _chemical_formula_sum 'Na2 La1 Ga1' _cell_volume 102.57666615 _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 3.71540529 3.71540529 3.71540529 1 Na Na2 1 5.57310793 5.57310793 5.57310793 1 Na Na3 1 1.85770264 1.85770264 1.85770264 1 [/CIF]
GaLaNa2
Fm-3m
225
cubic
m-3m
4,121.663929
false
[CIF] data_Si4GeAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22266721 _cell_length_b 5.22266721 _cell_length_c 5.22266721 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si4GeAu _chemical_formula_sum 'Si4 Ge1 Au1' _cell_volume 100.73074875 _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 5.53947510 5.53947510 5.53947510 1 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 4.61694579 4.61694579 2.76902101 1 Si Si3 1 4.61694579 2.76902101 4.61694579 1 Si Si4 1 2.76902101 4.61694579 4.61694579 1 Si Si5 1 2.76902101 2.76902101 2.76902101 1 [/CIF]
AuGeSi4
F-43m
216
cubic
-43m
6,296.394379
false
[CIF] data_Hf3Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67603459 _cell_length_b 5.67603459 _cell_length_c 5.67603459 _cell_angle_alpha 146.56378074 _cell_angle_beta 129.71328420 _cell_angle_gamma 61.74178909 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3Mn _chemical_formula_sum 'Hf3 Mn1' _cell_volume 76.73659756 _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 1.63278654 0.00000000 2.02806186 1 Hf Hf1 1 0.00000000 2.41165957 2.84382432 1 Hf Hf2 1 0.00000000 -0.00000000 4.87188617 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hf3Mn
Immm
71
orthorhombic
mmm
12,776.11547
false
[CIF] data_LiLaRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39959289 _cell_length_b 4.39959289 _cell_length_c 3.36020762 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLaRu _chemical_formula_sum 'Li1 La1 Ru1' _cell_volume 56.32766219 _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 2.19979647 1.27005306 3.01407952 1 Li Li1 1 0.00000000 0.00000000 1.37432455 1 Ru Ru2 1 0.00000002 2.54010613 2.33201114 1 [/CIF]
LaLiRu
P3m1
156
trigonal
3m
7,279.095726
false
[CIF] data_LaInIrAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99023323 _cell_length_b 4.99023323 _cell_length_c 4.99023323 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaInIrAu _chemical_formula_sum 'La1 In1 Ir1 Au1' _cell_volume 87.87139781 _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 3.52862776 3.52862776 3.52862776 1 In In1 1 0.00000000 0.00000000 0.00000000 1 Ir Ir2 1 5.29294164 5.29294164 5.29294164 1 La La3 1 1.76431388 1.76431388 1.76431388 1 [/CIF]
AuInIrLa
F-43m
216
cubic
-43m
12,149.257678
false
[CIF] data_Ba2TaNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70326763 _cell_length_b 5.70326763 _cell_length_c 3.43862329 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2TaNi _chemical_formula_sum 'Ba2 Ta1 Ni1' _cell_volume 111.84899950 _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 2.85163382 0.00000000 1.71931165 1 Ba Ba1 1 0.00000000 2.85163382 1.71931165 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 2.85163382 2.85163382 0.00000000 1 [/CIF]
Ba2NiTa
P4/mmm
123
tetragonal
4/mmm
7,635.360245
false
[CIF] data_HfCuOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85308005 _cell_length_b 4.85308005 _cell_length_c 4.59359413 _cell_angle_alpha 102.33420448 _cell_angle_beta 102.33420448 _cell_angle_gamma 35.47208299 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCuOs2 _chemical_formula_sum 'Hf1 Cu1 Os2' _cell_volume 61.18406207 _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 4.05461558 -0.00000000 2.23359747 1 Hf Hf1 1 1.55642528 0.00000000 3.30274357 1 Os Os2 1 0.04001706 0.00000000 0.14052968 1 Os Os3 1 6.67085122 0.00000000 1.03799654 1 [/CIF]
CuHfOs2
Cm
8
monoclinic
m
16,894.578291
false
[CIF] data_KAlVFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52972403 _cell_length_b 4.52972403 _cell_length_c 4.52972403 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAlVFe _chemical_formula_sum 'K1 Al1 V1 Fe1' _cell_volume 65.72040545 _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 Fe Fe1 1 4.80449787 4.80449787 4.80449787 1 K K2 1 1.60149929 1.60149929 1.60149929 1 V V3 1 3.20299858 3.20299858 3.20299858 1 [/CIF]
AlFeKV
F-43m
216
cubic
-43m
4,367.765333
false
[CIF] data_VZnPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55673601 _cell_length_b 5.55673601 _cell_length_c 5.55673601 _cell_angle_alpha 144.07510044 _cell_angle_beta 144.07510044 _cell_angle_gamma 51.71500578 _symmetry_Int_Tables_number 1 _chemical_formula_structural VZnPb _chemical_formula_sum 'V1 Zn1 Pb1' _cell_volume 58.73749370 _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 0.02160135 1 V V1 1 0.00000000 -0.00000000 6.86991166 1 Zn Zn2 1 0.00000000 -0.00000000 3.10929502 1 [/CIF]
PbVZn
I4mm
107
tetragonal
4mm
9,146.553671
false
[CIF] data_LaSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57365487 _cell_length_b 4.57365487 _cell_length_c 4.57365487 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSiNi _chemical_formula_sum 'La1 Si1 Ni1' _cell_volume 67.65114776 _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 4.85109356 4.85109356 4.85109356 1 Ni Ni1 1 1.61703119 1.61703119 1.61703119 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LaNiSi
F-43m
216
cubic
-43m
5,539.561789
false
[CIF] data_MnFeSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61267964 _cell_length_b 4.61267964 _cell_length_c 3.17898647 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnFeSb2 _chemical_formula_sum 'Mn1 Fe1 Sb2' _cell_volume 67.63870212 _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 2.30633982 2.30633982 0.00000000 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 0.00000000 2.30633982 1.58949323 1 Sb Sb3 1 2.30633982 0.00000000 1.58949323 1 [/CIF]
FeMnSb2
P4/mmm
123
tetragonal
4/mmm
8,698.18653
false
[CIF] data_KTaVIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89362511 _cell_length_b 4.89362511 _cell_length_c 4.89362511 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTaVIn _chemical_formula_sum 'K1 Ta1 V1 In1' _cell_volume 82.86613631 _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 3.46031550 3.46031550 3.46031550 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 5.19047325 5.19047325 5.19047325 1 V V3 1 1.73015775 1.73015775 1.73015775 1 [/CIF]
InKTaV
F-43m
216
cubic
-43m
7,731.088142
false
[CIF] data_ZrMn2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34210775 _cell_length_b 3.34210775 _cell_length_c 6.24646716 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMn2In _chemical_formula_sum 'Zr1 Mn2 In1' _cell_volume 69.77106583 _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 3.12323358 1 Mn Mn1 1 1.67105388 1.67105388 4.73550641 1 Mn Mn2 1 1.67105388 1.67105388 1.51096075 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InMn2Zr
P4/mmm
123
tetragonal
4/mmm
7,518.797431
false
[CIF] data_InAgW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36661823 _cell_length_b 5.36661823 _cell_length_c 5.36661823 _cell_angle_alpha 137.33465570 _cell_angle_beta 137.33465570 _cell_angle_gamma 61.92354779 _symmetry_Int_Tables_number 1 _chemical_formula_structural InAgW2 _chemical_formula_sum 'In1 Ag1 W2' _cell_volume 70.15928588 _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 In In1 1 0.00000000 0.00000000 4.60193271 1 W W2 1 0.00000000 1.95228156 2.30096635 1 W W3 1 1.95228156 0.00000000 2.30096635 1 [/CIF]
AgInW2
I4/mmm
139
tetragonal
4/mmm
13,972.863698
false
[CIF] data_HgMoRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50749248 _cell_length_b 4.50749248 _cell_length_c 4.50749248 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgMoRh2 _chemical_formula_sum 'Hg1 Mo1 Rh2' _cell_volume 64.75749418 _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 3.18727850 3.18727850 3.18727850 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 4.78091775 4.78091775 4.78091775 1 Rh Rh3 1 1.59363925 1.59363925 1.59363925 1 [/CIF]
HgMoRh2
Fm-3m
225
cubic
m-3m
12,881.753325
false
[CIF] data_La2ZrFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07592639 _cell_length_b 5.07592639 _cell_length_c 5.07592639 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2ZrFe _chemical_formula_sum 'La2 Zr1 Fe1' _cell_volume 92.47640707 _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 La La1 1 3.58922197 3.58922197 3.58922197 1 La La2 1 5.38383296 5.38383296 5.38383296 1 Zr Zr3 1 1.79461099 1.79461099 1.79461099 1 [/CIF]
FeLa2Zr
F-43m
216
cubic
-43m
7,629.294448
false
[CIF] data_Ce3Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58998147 _cell_length_b 7.58998147 _cell_length_c 4.51203900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3Fe _chemical_formula_sum 'Ce6 Fe2' _cell_volume 225.10487875 _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 1 0.00000000 2.47166549 3.38402925 1 Ce Ce1 1 1.65446563 5.33728402 3.38402925 1 Ce Ce2 1 -1.65446563 5.33728402 3.38402925 1 Ce Ce3 1 3.79499073 4.10145127 1.12800975 1 Ce Ce4 1 2.14052511 1.23583275 1.12800975 1 Ce Ce5 1 5.44945636 1.23583275 1.12800975 1 Fe Fe6 1 -0.00000000 4.38207784 1.12800975 1 Fe Fe7 1 3.79499073 2.19103892 3.38402925 1 [/CIF]
Ce6Fe2
P6_3/mmc
194
hexagonal
6/mmm
7,025.49959
false
[CIF] data_In2AsIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79131848 _cell_length_b 4.79131848 _cell_length_c 4.79131848 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2AsIr _chemical_formula_sum 'In2 As1 Ir1' _cell_volume 77.77680904 _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 In In1 1 1.69398690 1.69398689 1.69398689 1 In In2 1 5.08196069 5.08196069 5.08196068 1 Ir Ir3 1 3.38797379 3.38797379 3.38797379 1 [/CIF]
AsIn2Ir
Fm-3m
225
cubic
m-3m
10,606.164495
false
[CIF] data_ReBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41878129 _cell_length_b 5.41878129 _cell_length_c 6.39723690 _cell_angle_alpha 113.10795069 _cell_angle_beta 113.10795069 _cell_angle_gamma 34.63955423 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReBr _chemical_formula_sum 'Re2 Br2' _cell_volume 97.33239331 _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 Br Br0 1 4.02546942 -0.00000000 4.72161857 1 Br Br1 1 3.69076112 0.00000000 1.11002570 1 Re Re2 1 0.43991030 -0.00000000 3.05209970 1 Re Re3 1 7.27632024 -0.00000000 2.77954457 1 [/CIF]
Br2Re2
C2/m
12
monoclinic
2/m
9,079.972176
false
[CIF] data_Zr2AlW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89231723 _cell_length_b 2.89231723 _cell_length_c 9.63283001 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 107.77534285 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlW _chemical_formula_sum 'Zr2 Al1 W1' _cell_volume 76.73644572 _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 4.62275813 1 W W1 1 1.70464559 0.00000000 2.57208728 1 Zr Zr2 1 0.00000000 0.00000000 0.25050945 1 Zr Zr3 1 1.70464559 0.00000000 7.00389016 1 [/CIF]
AlWZr2
Cmm2
35
orthorhombic
mm2
8,510.160021
false
[CIF] data_VGeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57285766 _cell_length_b 4.57285766 _cell_length_c 4.57285766 _cell_angle_alpha 143.38050880 _cell_angle_beta 132.10266050 _cell_angle_gamma 61.76586893 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGeRu _chemical_formula_sum 'V1 Ge1 Ru1' _cell_volume 41.86021461 _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 7.84311260 1 Ru Ru1 1 0.00000000 0.00000000 2.63096926 1 V V2 1 -0.00000000 -0.00000000 5.22394999 1 [/CIF]
GeRuV
Imm2
44
orthorhombic
mm2
8,911.626363
false
[CIF] data_Hf2MgTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03529078 _cell_length_b 3.03529078 _cell_length_c 9.15785207 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MgTi _chemical_formula_sum 'Hf2 Mg1 Ti1' _cell_volume 84.37120063 _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 1.51764539 1.51764539 6.65013024 1 Hf Hf1 1 1.51764539 1.51764539 2.50772183 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 4.57892604 1 [/CIF]
Hf2MgTi
P4/mmm
123
tetragonal
4/mmm
8,446.290395
false
[CIF] data_NiHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05397901 _cell_length_b 3.05397901 _cell_length_c 7.01919721 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiHg _chemical_formula_sum 'Ni2 Hg2' _cell_volume 65.46656286 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 1.52698950 0.00000000 5.78886867 1 Hg Hg1 1 0.00000000 1.52698950 1.23032854 1 Ni Ni2 1 1.52698950 0.00000000 2.89486040 1 Ni Ni3 1 0.00000000 1.52698950 4.12433681 1 [/CIF]
Hg2Ni2
P4/nmm
129
tetragonal
4/mmm
13,153.286081
false
[CIF] data_CdSnBiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09736531 _cell_length_b 5.09736531 _cell_length_c 5.09736531 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdSnBiPt _chemical_formula_sum 'Cd1 Sn1 Bi1 Pt1' _cell_volume 93.65312651 _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 3.60438158 3.60438158 3.60438158 1 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 1.80219079 1.80219079 1.80219079 1 Sn Sn3 1 5.40657237 5.40657237 5.40657237 1 [/CIF]
BiCdPtSn
F-43m
216
cubic
-43m
11,262.306028
false
[CIF] data_YBiMoIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84209367 _cell_length_b 4.84209367 _cell_length_c 4.84209367 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBiMoIr _chemical_formula_sum 'Y1 Bi1 Mo1 Ir1' _cell_volume 80.27578520 _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 3.42387727 3.42387727 3.42387727 1 Ir Ir1 1 5.13581591 5.13581591 5.13581591 1 Mo Mo2 1 1.71193864 1.71193864 1.71193864 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiIrMoY
F-43m
216
cubic
-43m
12,122.96983
false
[CIF] data_NbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90146949 _cell_length_b 4.90146949 _cell_length_c 4.89983926 _cell_angle_alpha 98.50745187 _cell_angle_beta 98.50745187 _cell_angle_gamma 33.73811636 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRh _chemical_formula_sum 'Nb2 Rh2' _cell_volume 64.59310439 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 3.49159611 0.00000000 0.81241392 1 Nb Nb1 1 5.13206061 -0.00000000 4.02852297 1 Rh Rh2 1 0.97557385 0.00000000 1.66522308 1 Rh Rh3 1 7.64808287 0.00000000 3.17571380 1 [/CIF]
Nb2Rh2
C2/m
12
monoclinic
2/m
10,067.739568
false
[CIF] data_BaSnBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25032095 _cell_length_b 4.90873952 _cell_length_c 6.54048838 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSnBr2 _chemical_formula_sum 'Ba1 Sn1 Br2' _cell_volume 136.45890789 _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 2.45436976 3.27024419 1 Br Br1 1 0.00000000 0.00000000 0.00000000 1 Br Br2 1 2.12516047 0.00000000 3.27024419 1 Sn Sn3 1 2.12516047 2.45436976 0.00000000 1 [/CIF]
BaBr2Sn
Pmmm
47
orthorhombic
mmm
5,060.328262
false
[CIF] data_NaZrSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43810185 _cell_length_b 5.43810185 _cell_length_c 3.22984491 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZrSn2 _chemical_formula_sum 'Na1 Zr1 Sn2' _cell_volume 95.51604762 _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 0.00000000 1 Sn Sn1 1 0.00000000 2.71905092 1.61492246 1 Sn Sn2 1 2.71905092 0.00000000 1.61492246 1 Zr Zr3 1 2.71905092 2.71905092 0.00000000 1 [/CIF]
NaSn2Zr
P4/mmm
123
tetragonal
4/mmm
6,113.125758
false
[CIF] data_Sn2MoSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54719254 _cell_length_b 3.54719254 _cell_length_c 6.60826811 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2MoSe _chemical_formula_sum 'Sn2 Mo1 Se1' _cell_volume 83.14902856 _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 0.00000000 0.00000000 3.30413406 1 Se Se1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 1.77359627 1.77359627 1.81344999 1 Sn Sn3 1 1.77359627 1.77359627 4.79481812 1 [/CIF]
MoSeSn2
P4/mmm
123
tetragonal
4/mmm
8,234.692462
false
[CIF] data_FeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34935286 _cell_length_b 3.85022567 _cell_length_c 6.24748845 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSe _chemical_formula_sum 'Fe4 Se4' _cell_volume 128.67461970 _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 1 2.57358019 2.88766925 1.81416681 1 Fe Fe1 1 5.24825662 2.88766925 1.30957741 1 Fe Fe2 1 2.77577267 0.96255642 4.43332164 1 Fe Fe3 1 0.10109624 0.96255642 4.93791104 1 Se Se4 1 1.48993642 2.88766925 5.70980667 1 Se Se5 1 4.16461285 2.88766925 3.66142601 1 Se Se6 1 3.85941644 0.96255642 0.53768178 1 Se Se7 1 1.18474001 0.96255642 2.58606244 1 [/CIF]
Fe4Se4
Pnma
62
orthorhombic
mmm
6,958.605183
false
[CIF] data_Ca2ReSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53260851 _cell_length_b 4.53260851 _cell_length_c 4.43496887 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2ReSb _chemical_formula_sum 'Ca2 Re1 Sb1' _cell_volume 91.11439513 _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 2.26630426 2.21748443 1 Ca Ca1 1 2.26630426 0.00000000 2.21748443 1 Re Re2 1 2.26630426 2.26630426 0.00000000 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ca2ReSb
P4/mmm
123
tetragonal
4/mmm
7,073.453292
false
[CIF] data_KNaSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29621805 _cell_length_b 6.50068404 _cell_length_c 5.94575371 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.70619721 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaSc2 _chemical_formula_sum 'K1 Na1 Sc2' _cell_volume 127.13721288 _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 1.45594154 0.00000000 2.96665948 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 0.54040066 3.25034202 4.49059104 1 Sc Sc3 1 2.37148242 3.25034202 1.44272792 1 [/CIF]
KNaSc2
P2/m
10
monoclinic
2/m
1,985.270521
false
[CIF] data_Sr2VRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41241259 _cell_length_b 3.41241259 _cell_length_c 9.47321605 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2VRe _chemical_formula_sum 'Sr2 V1 Re1' _cell_volume 110.31142970 _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 1.70620630 1.70620630 6.35195894 1 Sr Sr1 1 0.00000000 0.00000000 8.75540470 1 Sr Sr2 1 1.70620630 1.70620630 3.04859261 1 V V3 1 0.00000000 0.00000000 5.52708387 1 [/CIF]
ReSr2V
P4mm
99
tetragonal
4mm
6,207.7643
false
[CIF] data_ZrTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84766266 _cell_length_b 5.84766266 _cell_length_c 3.61226116 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.12833929 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTe3 _chemical_formula_sum 'Zr1 Te3' _cell_volume 107.90022954 _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 1.48113414 2.52091874 1.80613058 1 Te Te1 1 1.48113414 -2.52091874 1.80613058 1 Te Te2 1 2.96226828 0.00000000 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Te3Zr
Cmmm
65
orthorhombic
mmm
7,295.02962
false
[CIF] data_Si2PtPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76346091 _cell_length_b 4.76346091 _cell_length_c 4.76346091 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2PtPb _chemical_formula_sum 'Si2 Pt1 Pb1' _cell_volume 76.42805696 _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 5.05241327 5.05241327 5.05241327 1 Pt Pt1 1 3.36827551 3.36827551 3.36827551 1 Si Si2 1 1.68413776 1.68413776 1.68413776 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PbPtSi2
F-43m
216
cubic
-43m
9,960.771843
false
[CIF] data_InGaRhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55389066 _cell_length_b 4.55389066 _cell_length_c 4.55389066 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InGaRhW _chemical_formula_sum 'In1 Ga1 Rh1 W1' _cell_volume 66.77790658 _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 In In1 1 4.83013045 4.83013046 4.83013046 1 Rh Rh2 1 3.22008697 3.22008697 3.22008697 1 W W3 1 1.61004349 1.61004349 1.61004348 1 [/CIF]
GaInRhW
F-43m
216
cubic
-43m
11,719.289879
false
[CIF] data_CuHgSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85064752 _cell_length_b 4.85064752 _cell_length_c 3.43953545 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuHgSe2 _chemical_formula_sum 'Cu1 Hg1 Se2' _cell_volume 80.92807759 _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 2.42532376 2.42532376 0.00000000 1 Se Se2 1 2.42532376 0.00000000 1.71976773 1 Se Se3 1 0.00000000 2.42532376 1.71976773 1 [/CIF]
CuHgSe2
P4/mmm
123
tetragonal
4/mmm
8,660.041078
false