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_LaBi2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39019010 _cell_length_b 4.39019010 _cell_length_c 6.26363939 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBi2Se _chemical_formula_sum 'La1 Bi2 Se1' _cell_volume 120.72393942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 2.19509505 3.13181970 1 Bi Bi1 1 2.19509505 0.00000000 3.13181970 1 La La2 1 2.19509505 2.19509505 0.00000000 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2LaSe
P4/mmm
123
tetragonal
4/mmm
8,746.005772
false
[CIF] data_BeCoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90524224 _cell_length_b 3.90524224 _cell_length_c 3.90524224 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCoW _chemical_formula_sum 'Be1 Co1 W1' _cell_volume 42.11423696 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 2.76142327 2.76142327 2.76142327 1 W W2 1 1.38071163 1.38071163 1.38071163 1 [/CIF]
BeCoW
F-43m
216
cubic
-43m
9,927.746175
false
[CIF] data_SrAcNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45494976 _cell_length_b 5.45494976 _cell_length_c 5.45494976 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAcNb2 _chemical_formula_sum 'Sr1 Ac1 Nb2' _cell_volume 114.77763381 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ac Ac0 1 3.85723197 3.85723197 3.85723197 1 Nb Nb1 1 5.78584795 5.78584795 5.78584795 1 Nb Nb2 1 1.92861598 1.92861598 1.92861598 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AcNb2Sr
Fm-3m
225
cubic
m-3m
7,239.983267
false
[CIF] data_CaBeAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22210764 _cell_length_b 4.22210764 _cell_length_c 4.11686790 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaBeAg _chemical_formula_sum 'Ca1 Be1 Ag1' _cell_volume 63.55594275 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000002 2.43763499 0.00000000 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Ca Ca2 1 2.11105380 1.21881750 2.05843395 1 [/CIF]
AgBeCa
P-6m2
187
hexagonal
-6m2
4,100.883627
false
[CIF] data_BaZrPtPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23970782 _cell_length_b 5.23970782 _cell_length_c 5.23970782 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZrPtPb _chemical_formula_sum 'Ba1 Zr1 Pt1 Pb1' _cell_volume 101.71996746 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.85251646 1.85251646 1.85251646 1 Pb Pb1 1 5.55754939 5.55754939 5.55754939 1 Pt Pt2 1 3.70503293 3.70503293 3.70503293 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaPbPtZr
F-43m
216
cubic
-43m
10,298.137015
false
[CIF] data_TiMnPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61371430 _cell_length_b 4.61371430 _cell_length_c 4.61371430 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnPd3 _chemical_formula_sum 'Ti1 Mn1 Pd3' _cell_volume 98.20918188 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.30685715 2.30685715 2.30685715 1 Pd Pd1 1 2.30685715 0.00000000 2.30685715 1 Pd Pd2 1 2.30685715 2.30685715 0.00000000 1 Pd Pd3 1 0.00000000 2.30685715 2.30685715 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
MnPd3Ti
Pm-3m
221
cubic
m-3m
7,136.354081
false
[CIF] data_ReNiPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04827490 _cell_length_b 5.04827490 _cell_length_c 5.04827490 _cell_angle_alpha 143.48938839 _cell_angle_beta 129.65190290 _cell_angle_gamma 63.77684676 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReNiPt2 _chemical_formula_sum 'Re1 Ni1 Pt2' _cell_volume 58.22326578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.37710959 1 Pt Pt1 1 0.00000000 2.14738175 4.10732123 1 Pt Pt2 1 -0.00000000 0.00000000 2.16484660 1 Re Re3 1 0.00000000 2.14738175 0.20986672 1 [/CIF]
NiPt2Re
Imm2
44
orthorhombic
mm2
18,112.276493
false
[CIF] data_TlHg2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65292064 _cell_length_b 5.65292064 _cell_length_c 3.55419993 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 93.55560336 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlHg2Pb _chemical_formula_sum 'Tl1 Hg2 Pb1' _cell_volume 113.35765268 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.93564336 2.05965112 1.77709996 1 Hg Hg1 1 1.93564336 -2.05965112 1.77709996 1 Pb Pb2 1 3.87128671 -0.00000000 0.00000000 1 Tl Tl3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hg2PbTl
Cmmm
65
orthorhombic
mmm
11,905.902951
false
[CIF] data_GdAlPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29540997 _cell_length_b 5.29540997 _cell_length_c 5.29540997 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdAlPb2 _chemical_formula_sum 'Gd1 Al1 Pb2' _cell_volume 104.99866279 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Gd Gd1 1 3.74442030 3.74442030 3.74442030 1 Pb Pb2 1 5.61663045 5.61663045 5.61663045 1 Pb Pb3 1 1.87221015 1.87221015 1.87221015 1 [/CIF]
AlGdPb2
Fm-3m
225
cubic
m-3m
9,467.273486
false
[CIF] data_SrMnPdPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08411908 _cell_length_b 5.08411908 _cell_length_c 5.08411908 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMnPdPb _chemical_formula_sum 'Sr1 Mn1 Pd1 Pb1' _cell_volume 92.92490912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Pb Pb1 1 5.39252262 5.39252262 5.39252262 1 Pd Pd2 1 3.59501508 3.59501508 3.59501508 1 Sr Sr3 1 1.79750754 1.79750754 1.79750754 1 [/CIF]
MnPbPdSr
F-43m
216
cubic
-43m
8,151.759009
false
[CIF] data_Hf2TlSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78327857 _cell_length_b 5.78327857 _cell_length_c 5.78327857 _cell_angle_alpha 137.85562658 _cell_angle_beta 137.85562658 _cell_angle_gamma 61.12418520 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TlSe _chemical_formula_sum 'Hf2 Tl1 Se1' _cell_volume 86.12494052 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 -0.00000000 4.97985756 1 Hf Hf1 1 0.00000000 2.07934241 2.48992878 1 Se Se2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 2.07934241 0.00000000 2.48992878 1 [/CIF]
Hf2SeTl
I-4m2
119
tetragonal
-42m
12,345.806551
false
[CIF] data_KV2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05952676 _cell_length_b 3.08157689 _cell_length_c 7.76007434 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.42253222 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KV2B _chemical_formula_sum 'K1 V2 B1' _cell_volume 73.14072785 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 K K1 1 -0.09632317 0.00000000 3.87884136 1 V V2 1 1.16808960 1.54078845 6.82280468 1 V V3 1 1.69879083 1.54078845 0.93487803 1 [/CIF]
BKV2
P2/m
10
monoclinic
2/m
3,446.192724
false
[CIF] data_Zn2InAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58194243 _cell_length_b 5.58194243 _cell_length_c 5.58194243 _cell_angle_alpha 147.41267007 _cell_angle_beta 126.14507900 _cell_angle_gamma 64.37981709 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2InAg _chemical_formula_sum 'Zn2 In1 Ag1' _cell_volume 74.80426046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.55342274 1 In In1 1 -0.00000000 2.52785003 2.40058304 1 Zn Zn2 1 -0.00000000 0.00000000 0.18661036 1 Zn Zn3 1 1.56607303 -0.00000000 2.30723459 1 [/CIF]
AgInZn2
Imm2
44
orthorhombic
mm2
7,845.959835
false
[CIF] data_TlPt2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84547158 _cell_length_b 4.84547158 _cell_length_c 3.51065303 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlPt2Pb _chemical_formula_sum 'Tl1 Pt2 Pb1' _cell_volume 82.42520009 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.42273579 2.42273579 0.00000000 1 Pt Pt1 1 2.42273579 0.00000000 1.75532651 1 Pt Pt2 1 0.00000000 2.42273579 1.75532651 1 Tl Tl3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PbPt2Tl
P4/mmm
123
tetragonal
4/mmm
16,152.091277
false
[CIF] data_Cu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57364933 _cell_length_b 4.57364933 _cell_length_c 4.57364933 _cell_angle_alpha 146.75096954 _cell_angle_beta 132.12206215 _cell_angle_gamma 59.53528071 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2Rh _chemical_formula_sum 'Cu2 Rh1' _cell_volume 38.56377080 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.63163765 1 Cu Cu1 1 0.00000000 -0.00000000 5.30863833 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cu2Rh
Immm
71
orthorhombic
mmm
9,903.591534
false
[CIF] data_Hf2ScAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29238141 _cell_length_b 4.29238141 _cell_length_c 4.47985230 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ScAu _chemical_formula_sum 'Hf2 Sc1 Au1' _cell_volume 82.53920969 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.14619070 2.14619070 0.00000000 1 Hf Hf1 1 2.14619070 0.00000000 2.23992615 1 Hf Hf2 1 0.00000000 2.14619070 2.23992615 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuHf2Sc
P4/mmm
123
tetragonal
4/mmm
12,048.830737
false
[CIF] data_ReTcRu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01016397 _cell_length_b 5.01016397 _cell_length_c 5.01016397 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTcRu4 _chemical_formula_sum 'Re1 Tc1 Ru4' _cell_volume 88.92847018 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.77136046 1.77136046 1.77136046 1 Ru Ru1 1 2.65664442 2.65664442 4.42879742 1 Ru Ru2 1 2.65664442 4.42879742 2.65664442 1 Ru Ru3 1 4.42879742 2.65664442 2.65664442 1 Ru Ru4 1 4.42879742 4.42879742 4.42879742 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ReRu4Tc
F-43m
216
cubic
-43m
12,872.866683
false
[CIF] data_RbPrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68331472 _cell_length_b 4.68331472 _cell_length_c 4.68331472 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbPrO3 _chemical_formula_sum 'Rb1 Pr1 O3' _cell_volume 102.72118727 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O O0 1 2.34165736 2.34165736 0.00000000 1 O O1 1 2.34165736 0.00000000 2.34165736 1 O O2 1 0.00000000 2.34165736 2.34165736 1 Pr Pr3 1 2.34165736 2.34165736 2.34165736 1 Rb Rb4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
O3PrRb
Pm-3m
221
cubic
m-3m
4,435.386475
false
[CIF] data_CaSi2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58002319 _cell_length_b 3.58002319 _cell_length_c 6.39635736 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSi2Ag _chemical_formula_sum 'Ca1 Si2 Ag1' _cell_volume 81.97933653 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.19817868 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 1.79001159 1.79001159 2.01223531 1 Si Si3 1 1.79001159 1.79001159 4.38412205 1 [/CIF]
AgCaSi2
P4/mmm
123
tetragonal
4/mmm
4,134.512417
false
[CIF] data_AlP2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64912950 _cell_length_b 3.75342880 _cell_length_c 5.24147598 _cell_angle_alpha 90.00000000 _cell_angle_beta 105.87646975 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlP2Pb _chemical_formula_sum 'Al1 P2 Pb1' _cell_volume 87.97564561 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.07779982 1.87671440 4.31494921 1 P P2 1 3.13744935 1.87671440 0.72658406 1 Pb Pb3 1 1.60762459 0.00000000 2.52076663 1 [/CIF]
AlP2Pb
P2/m
10
monoclinic
2/m
5,589.431869
false
[CIF] data_LaMnBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67120063 _cell_length_b 3.80323218 _cell_length_c 7.67788399 _cell_angle_alpha 90.00000000 _cell_angle_beta 96.27083775 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMnBr2 _chemical_formula_sum 'La1 Mn1 Br2' _cell_volume 106.56048187 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.71173661 1.90161609 7.03713982 1 Br Br1 1 1.45279671 0.00000000 2.14125848 1 La La2 1 3.17625408 1.90161609 3.94013076 1 Mn Mn3 1 1.32847975 0.00000000 5.96133280 1 [/CIF]
Br2LaMn
Pm
6
monoclinic
m
5,510.975047
false
[CIF] data_NaNbCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47333392 _cell_length_b 4.47333392 _cell_length_c 4.47333392 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaNbCu2 _chemical_formula_sum 'Na1 Nb1 Cu2' _cell_volume 63.29639221 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58156238 1.58156238 1.58156238 1 Cu Cu1 1 4.74468713 4.74468713 4.74468713 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 3.16312475 3.16312475 3.16312475 1 [/CIF]
Cu2NaNb
Fm-3m
225
cubic
m-3m
6,374.633696
false
[CIF] data_TbAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.29051242 _cell_length_b 6.29051242 _cell_length_c 4.63031300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbAl3 _chemical_formula_sum 'Tb2 Al6' _cell_volume 158.67665214 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 1.59735495 3.47273475 1 Al Al1 1 1.76190624 4.64906608 3.47273475 1 Al Al2 1 -1.76190624 4.64906608 3.47273475 1 Al Al3 1 4.90716245 0.79867748 1.15757825 1 Al Al4 1 1.38334997 0.79867748 1.15757825 1 Al Al5 1 3.14525621 3.85038860 1.15757825 1 Tb Tb6 1 3.14525621 1.81591452 3.47273475 1 Tb Tb7 1 0.00000000 3.63182904 1.15757825 1 [/CIF]
Al6Tb2
P6_3/mmc
194
hexagonal
6/mmm
5,020.441852
false
[CIF] data_ScReTcAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53865059 _cell_length_b 4.53865059 _cell_length_c 4.53865059 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScReTcAg _chemical_formula_sum 'Sc1 Re1 Tc1 Ag1' _cell_volume 66.10970989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.60465531 1.60465531 1.60465531 1 Re Re1 1 3.20931061 3.20931061 3.20931061 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 4.81396592 4.81396592 4.81396592 1 [/CIF]
AgReScTc
F-43m
216
cubic
-43m
11,000.078755
false
[CIF] data_Fe3As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71527304 _cell_length_b 4.71527304 _cell_length_c 4.71527304 _cell_angle_alpha 116.46092718 _cell_angle_beta 116.46092718 _cell_angle_gamma 116.46092718 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3As _chemical_formula_sum 'Fe3 As1' _cell_volume 49.99534776 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 0.00000000 2.31447982 0.89807151 1 Fe Fe2 1 -2.00439832 -1.15723991 0.89807151 1 Fe Fe3 1 2.00439832 -1.15723991 0.89807151 1 [/CIF]
AsFe3
R-3m
166
trigonal
-3m
8,052.922406
false
[CIF] data_Li2SbIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43359982 _cell_length_b 4.43359982 _cell_length_c 4.43359982 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SbIr _chemical_formula_sum 'Li2 Sb1 Ir1' _cell_volume 61.62465139 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.70254275 4.70254275 4.70254275 1 Li Li1 1 1.56751425 1.56751425 1.56751425 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 3.13502850 3.13502850 3.13502850 1 [/CIF]
IrLi2Sb
F-43m
216
cubic
-43m
8,834.495053
false
[CIF] data_CoIrCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.89137124 _cell_length_b 6.89137124 _cell_length_c 6.89137124 _cell_angle_alpha 155.40920151 _cell_angle_beta 146.97534138 _cell_angle_gamma 41.60509550 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoIrCl2 _chemical_formula_sum 'Co1 Ir1 Cl2' _cell_volume 74.06942704 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12.69846124 1 Cl Cl1 1 1.46753081 -0.00000000 3.18785519 1 Co Co2 1 -0.00000000 -0.00000000 7.10689406 1 Ir Ir3 1 0.00000000 1.95867700 2.77527735 1 [/CIF]
Cl2CoIr
Imm2
44
orthorhombic
mm2
7,220.076013
false
[CIF] data_SrMgNiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77920031 _cell_length_b 4.77920031 _cell_length_c 4.77920031 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMgNiRh _chemical_formula_sum 'Sr1 Mg1 Ni1 Rh1' _cell_volume 77.18816265 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 5.06910743 5.06910743 5.06910743 1 Rh Rh2 1 3.37940495 3.37940495 3.37940495 1 Sr Sr3 1 1.68970248 1.68970248 1.68970248 1 [/CIF]
MgNiRhSr
F-43m
216
cubic
-43m
5,884.284663
false
[CIF] data_Re2RhBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48769390 _cell_length_b 4.48769390 _cell_length_c 4.48769390 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2RhBr _chemical_formula_sum 'Re2 Rh1 Br1' _cell_volume 63.90791994 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 3.17327879 3.17327879 3.17327879 1 Re Re2 1 1.58663940 1.58663940 1.58663940 1 Rh Rh3 1 4.75991819 4.75991819 4.75991819 1 [/CIF]
BrRe2Rh
F-43m
216
cubic
-43m
14,426.542333
false
[CIF] data_AgB2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12984672 _cell_length_b 3.12984672 _cell_length_c 6.92802488 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 116.98396449 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgB2Te _chemical_formula_sum 'Ag1 B2 Te1' _cell_volume 60.47813221 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.77492187 1 B B1 1 1.63571384 0.00000000 0.02266199 1 B B2 1 0.00000000 0.00000000 5.14481238 1 Te Te3 1 1.63571384 0.00000000 3.44964108 1 [/CIF]
AgB2Te
Cmm2
35
orthorhombic
mm2
7,058.887323
false
[CIF] data_VFeSn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86161177 _cell_length_b 5.86161177 _cell_length_c 5.86161177 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VFeSn4 _chemical_formula_sum 'V1 Fe1 Sn4' _cell_volume 142.40857920 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.07239271 2.07239271 2.07239271 1 Sn Sn1 1 3.11010825 3.11010825 5.17946261 1 Sn Sn2 1 3.11010825 5.17946261 3.11010825 1 Sn Sn3 1 5.17946261 3.11010825 3.11010825 1 Sn Sn4 1 5.17946261 5.17946261 5.17946261 1 V V5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FeSn4V
F-43m
216
cubic
-43m
6,781.989757
false
[CIF] data_Hf2CuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26246279 _cell_length_b 3.26246279 _cell_length_c 6.48249505 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CuRh _chemical_formula_sum 'Hf2 Cu1 Rh1' _cell_volume 68.99749578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 1.63123140 1.63123140 1.60889453 1 Hf Hf2 1 1.63123140 1.63123140 4.87360052 1 Rh Rh3 1 0.00000000 0.00000000 3.24124752 1 [/CIF]
CuHf2Rh
P4/mmm
123
tetragonal
4/mmm
12,597.253028
false
[CIF] data_ZrGeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04952357 _cell_length_b 5.04952357 _cell_length_c 5.04952357 _cell_angle_alpha 140.14713263 _cell_angle_beta 140.14713263 _cell_angle_gamma 57.62996677 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGeP _chemical_formula_sum 'Zr1 Ge1 P1' _cell_volume 52.41287588 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.84132207 1 P P1 1 0.00000000 -0.00000000 6.02606605 1 Zr Zr2 1 0.00000000 0.00000000 2.82979169 1 [/CIF]
GePZr
I4mm
107
tetragonal
4mm
6,172.835021
false
[CIF] data_KNbCuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58576263 _cell_length_b 4.58576263 _cell_length_c 4.58576263 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNbCuRu _chemical_formula_sum 'K1 Nb1 Cu1 Ru1' _cell_volume 68.18984664 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.24262385 3.24262385 3.24262385 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 4.86393578 4.86393578 4.86393578 1 Ru Ru3 1 1.62131193 1.62131193 1.62131193 1 [/CIF]
CuKNbRu
F-43m
216
cubic
-43m
7,223.219458
false
[CIF] data_ScNbB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90870242 _cell_length_b 5.72256620 _cell_length_c 2.98362381 _cell_angle_alpha 78.62154226 _cell_angle_beta 71.70676287 _cell_angle_gamma 29.67169487 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNbB _chemical_formula_sum 'Sc1 Nb1 B1' _cell_volume 46.80251709 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.83534882 2.35234048 0.11248652 1 Nb Nb1 1 1.83534882 2.35234048 6.86796410 1 Sc Sc2 1 1.83534882 2.35234048 3.86007678 1 [/CIF]
BNbSc
Fmm2
42
orthorhombic
mm2
5,274.883166
false
[CIF] data_V2IrSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97699785 _cell_length_b 4.97699785 _cell_length_c 4.97699785 _cell_angle_alpha 136.58838538 _cell_angle_beta 136.58838538 _cell_angle_gamma 63.07198209 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2IrSe _chemical_formula_sum 'V2 Ir1 Se1' _cell_volume 57.48979850 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.84069751 0.00000000 2.12097696 1 Se Se1 1 0.00000000 0.00000000 4.24195391 1 V V2 1 0.00000000 1.84069751 2.12097696 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrSeV2
I-4m2
119
tetragonal
-42m
10,775.489223
false
[CIF] data_Tl2CdHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45009945 _cell_length_b 5.45009945 _cell_length_c 5.45009945 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2CdHg _chemical_formula_sum 'Tl2 Cd1 Hg1' _cell_volume 114.47173985 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 3.85380228 3.85380228 3.85380228 1 Tl Tl2 1 5.78070342 5.78070342 5.78070342 1 Tl Tl3 1 1.92690114 1.92690114 1.92690114 1 [/CIF]
CdHgTl2
Fm-3m
225
cubic
m-3m
10,470.036521
false
[CIF] data_NaLiGaPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55552831 _cell_length_b 4.55552831 _cell_length_c 4.55552831 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLiGaPd _chemical_formula_sum 'Na1 Li1 Ga1 Pd1' _cell_volume 66.84997541 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61062248 1.61062248 1.61062248 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 4.83186744 4.83186744 4.83186744 1 Pd Pd3 1 3.22124496 3.22124496 3.22124496 1 [/CIF]
GaLiNaPd
F-43m
216
cubic
-43m
5,118.828278
false
[CIF] data_GaBiF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30504962 _cell_length_b 4.30504962 _cell_length_c 4.30504962 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBiF3 _chemical_formula_sum 'Ga1 Bi1 F3' _cell_volume 79.78743148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.15252481 2.15252481 2.15252481 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.00000000 2.15252481 0.00000000 1 F F3 1 0.00000000 0.00000000 2.15252481 1 F F4 1 2.15252481 0.00000000 0.00000000 1 [/CIF]
BiF3Ga
Pm-3m
221
cubic
m-3m
6,986.572264
false
[CIF] data_Tl2CdHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33451760 _cell_length_b 6.33451760 _cell_length_c 6.33451760 _cell_angle_alpha 144.63448024 _cell_angle_beta 128.27116134 _cell_angle_gamma 64.22360097 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2CdHg _chemical_formula_sum 'Tl2 Cd1 Hg1' _cell_volume 114.11168316 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 -0.00000000 -0.00000000 5.36541532 1 Tl Tl2 1 -0.00000000 2.76338946 2.68753943 1 Tl Tl3 1 1.92408688 0.00000000 2.67787589 1 [/CIF]
CdHgTl2
Immm
71
orthorhombic
mmm
10,503.072635
false
[CIF] data_FePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24696440 _cell_length_b 5.24696440 _cell_length_c 5.24696440 _cell_angle_alpha 150.79842830 _cell_angle_beta 130.47254741 _cell_angle_gamma 58.53401191 _symmetry_Int_Tables_number 1 _chemical_formula_structural FePt _chemical_formula_sum 'Fe2 Pt2' _cell_volume 53.22373081 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 1.32266859 1.09891711 3.21889543 1 Fe Fe1 1 0.00000000 1.09891711 1.35829890 1 Pt Pt2 1 1.32266859 1.09891711 -0.97407089 1 Pt Pt3 1 0.00000000 1.09891711 5.55126522 1 [/CIF]
Fe2Pt2
Imma
74
orthorhombic
mmm
15,657.579847
false
[CIF] data_IrPd2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43371461 _cell_length_b 4.43371461 _cell_length_c 4.43371461 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrPd2Pt _chemical_formula_sum 'Ir1 Pd2 Pt1' _cell_volume 61.62943814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Pd Pd1 1 1.56755483 1.56755484 1.56755483 1 Pd Pd2 1 4.70266450 4.70266450 4.70266450 1 Pt Pt3 1 3.13510967 3.13510967 3.13510967 1 [/CIF]
IrPd2Pt
Fm-3m
225
cubic
m-3m
16,170.15514
false
[CIF] data_ZnSi2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26752410 _cell_length_b 4.26752410 _cell_length_c 2.99428166 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSi2Ru _chemical_formula_sum 'Zn1 Si2 Ru1' _cell_volume 54.53114479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 2.13376205 2.13376205 0.00000000 1 Si Si1 1 2.13376205 0.00000000 1.49714083 1 Si Si2 1 0.00000000 2.13376205 1.49714083 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
RuSi2Zn
P4/mmm
123
tetragonal
4/mmm
6,779.0777
false
[CIF] data_TiCrPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75207370 _cell_length_b 4.75207370 _cell_length_c 2.72940797 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 110.16898775 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCrPt2 _chemical_formula_sum 'Ti1 Cr1 Pt2' _cell_volume 57.85651299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.71993403 -0.00000000 0.00000000 1 Pt Pt1 1 1.35996702 -1.94834310 1.36470398 1 Pt Pt2 1 1.35996702 1.94834310 1.36470398 1 Ti Ti3 1 0.00000000 -0.00000000 0.00000000 1 [/CIF]
CrPt2Ti
Cmmm
65
orthorhombic
mmm
14,064.376564
false
[CIF] data_BeH3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41856159 _cell_length_b 3.41856159 _cell_length_c 3.41856159 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeH3Au _chemical_formula_sum 'Be1 H3 Au1' _cell_volume 39.95123657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 1 1.70928079 1.70928079 1.70928079 1 H H2 1 0.00000000 1.70928079 0.00000000 1 H H3 1 0.00000000 0.00000000 1.70928079 1 H H4 1 1.70928079 0.00000000 0.00000000 1 [/CIF]
AuBeH3
Pm-3m
221
cubic
m-3m
8,687.013569
false
[CIF] data_Sc2NbAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11447568 _cell_length_b 3.11447568 _cell_length_c 8.38198635 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 92.22305764 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NbAg _chemical_formula_sum 'Sc2 Nb1 Ag1' _cell_volume 81.24373075 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.19099317 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 2.15913153 0.00000000 2.11360579 1 Sc Sc3 1 2.15913153 0.00000000 6.26838056 1 [/CIF]
AgNbSc2
Cmmm
65
orthorhombic
mmm
5,941.333879
false
[CIF] data_MgGeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12674180 _cell_length_b 5.12674180 _cell_length_c 3.44120530 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 105.21832838 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGeCl2 _chemical_formula_sum 'Mg1 Ge1 Cl2' _cell_volume 87.27511744 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.55660383 2.03662832 1.72060265 1 Cl Cl1 1 1.55660383 -2.03662832 1.72060265 1 Ge Ge2 1 3.11320765 -0.00000000 0.00000000 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cl2GeMg
Cmmm
65
orthorhombic
mmm
3,193.615214
false
[CIF] data_Sc2NiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29410306 _cell_length_b 4.12340440 _cell_length_c 5.54311964 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NiGe _chemical_formula_sum 'Sc2 Ni1 Ge1' _cell_volume 75.29174536 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.64705153 2.06170220 2.48430472 1 Ni Ni1 1 0.00000000 0.00000000 4.51575441 1 Sc Sc2 1 1.64705153 2.06170220 5.21162662 1 Sc Sc3 1 0.00000000 0.00000000 1.64611336 1 [/CIF]
GeNiSc2
Pmm2
25
orthorhombic
mm2
4,879.503536
false
[CIF] data_KNa4SnSb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.14971189 _cell_length_b 8.25624700 _cell_length_c 17.34136937 _cell_angle_alpha 90.00000000 _cell_angle_beta 121.61446096 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNa4SnSb3 _chemical_formula_sum 'K4 Na16 Sn4 Sb12' _cell_volume 1115.59462500 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 1.63920469 0.18153720 6.09660032 1 K K1 1 2.96532685 4.30966070 1.28730844 1 K K2 1 -2.90597566 3.94658630 13.48050907 1 K K3 1 -1.57985349 8.07470980 8.67121719 1 Na Na4 1 0.66769199 3.02098711 3.79531714 1 Na Na5 1 0.74491468 2.79631713 8.59684986 1 Na Na6 1 1.62839772 8.25133701 11.19163765 1 Na Na7 1 1.64793013 0.32951722 1.34591378 1 Na Na8 1 2.95660141 4.45764072 6.03799497 1 Na Na9 1 -6.11422688 4.12321351 10.96008861 1 Na Na10 1 -5.23074383 6.92444063 13.55487640 1 Na Na11 1 3.93683955 7.14911061 3.58859162 1 Na Na12 1 -3.87748836 1.10713639 11.17922589 1 Na Na13 1 5.29009503 1.33180637 1.21294110 1 Na Na14 1 6.17357807 4.13303349 3.80772890 1 Na Na15 1 -2.89725022 3.79860628 8.72982254 1 Na Na16 1 -1.58857893 7.92672978 13.42190372 1 Na Na17 1 -1.56904653 0.00490999 3.57617986 1 Na Na18 1 -0.68556348 5.45992987 6.17096765 1 Na Na19 1 -0.60834080 5.23525989 10.97250037 1 Sb Sb20 1 -8.25094403 5.83877709 13.64503540 1 Sb Sb21 1 0.89253045 6.23665703 3.55664203 1 Sb Sb22 1 1.35781641 5.88841703 8.65270780 1 Sb Sb23 1 -5.84364557 1.76029353 13.49901846 1 Sb Sb24 1 3.71200109 2.10853353 3.82726672 1 Sb Sb25 1 3.76511488 1.71065359 8.50669086 1 Sb Sb26 1 -3.70576369 6.54559341 6.26112665 1 Sb Sb27 1 -3.65264990 6.14771347 10.94055079 1 Sb Sb28 1 5.90299676 6.49595347 1.26879905 1 Sb Sb29 1 -1.29846522 2.36782997 6.11510971 1 Sb Sb30 1 -0.83317926 2.01958997 11.21117547 1 Sb Sb31 1 8.31029523 2.41746991 1.12278210 1 Sn Sn32 1 0.69771296 2.89172715 13.43038252 1 Sn Sn33 1 -5.18354211 7.01985065 8.72134374 1 Sn Sn34 1 5.24289331 1.23639635 6.04647377 1 Sn Sn35 1 -0.63836176 5.36451985 1.33743499 1 [/CIF]
K4Na16Sb12Sn4
P2_1/c
14
monoclinic
2/m
3,661.940187
false
[CIF] data_KBaTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28599745 _cell_length_b 4.28599745 _cell_length_c 8.65969265 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBaTl2 _chemical_formula_sum 'K1 Ba1 Tl2' _cell_volume 159.07659782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.32984633 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 2.14299872 2.14299872 2.26631413 1 Tl Tl3 1 2.14299872 2.14299872 6.39337852 1 [/CIF]
BaKTl2
P4/mmm
123
tetragonal
4/mmm
6,108.668888
false
[CIF] data_KHgTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54907839 _cell_length_b 5.54907839 _cell_length_c 5.54907839 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHgTe _chemical_formula_sum 'K1 Hg1 Te1' _cell_volume 120.82243457 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96189548 1.96189548 1.96189548 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 5.88568644 5.88568644 5.88568644 1 [/CIF]
HgKTe
F-43m
216
cubic
-43m
5,047.875198
false
[CIF] data_LaGe2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.29252633 _cell_length_b 6.24108417 _cell_length_c 4.52721063 _cell_angle_alpha 69.43409694 _cell_angle_beta 68.21988259 _cell_angle_gamma 42.34602047 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaGe2Te _chemical_formula_sum 'La1 Ge2 Te1' _cell_volume 110.36660668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62559190 2.69377484 1 Ge Ge1 1 3.15046664 1.62559190 2.69377484 1 La La2 1 3.15046664 3.25118380 5.38754968 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ge2LaTe
Fmmm
69
orthorhombic
mmm
6,195.620024
false
[CIF] data_AlPOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95820768 _cell_length_b 2.95820768 _cell_length_c 6.05159027 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPOs2 _chemical_formula_sum 'Al1 P1 Os2' _cell_volume 52.95742214 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 1.47910384 1.47910384 1.59732445 1 Os Os2 1 1.47910384 1.47910384 4.45426582 1 P P3 1 0.00000000 0.00000000 3.02579514 1 [/CIF]
AlOs2P
P4/mmm
123
tetragonal
4/mmm
13,747.000979
false
[CIF] data_Eu2GeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01982882 _cell_length_b 5.01982882 _cell_length_c 5.01982882 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2GeRu _chemical_formula_sum 'Eu2 Ge1 Ru1' _cell_volume 89.44410554 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 5.32433250 5.32433250 5.32433250 1 Eu Eu1 1 1.77477750 1.77477750 1.77477750 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 3.54955500 3.54955500 3.54955500 1 [/CIF]
Eu2GeRu
Fm-3m
225
cubic
m-3m
8,867.398851
false
[CIF] data_Zr2CoBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20802544 _cell_length_b 3.20802544 _cell_length_c 8.12253945 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 98.83997035 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CoBi _chemical_formula_sum 'Zr2 Co1 Bi1' _cell_volume 82.59956305 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 4.06126972 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 2.08685051 -0.00000000 1.59549020 1 Zr Zr3 1 2.08685051 -0.00000000 6.52704925 1 [/CIF]
BiCoZr2
Cmmm
65
orthorhombic
mmm
9,053.837514
false
[CIF] data_KVFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39010011 _cell_length_b 4.39010011 _cell_length_c 4.39010011 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KVFe _chemical_formula_sum 'K1 V1 Fe1' _cell_volume 59.82852205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.55213478 1.55213478 1.55213478 1 K K1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 4.65640434 4.65640434 4.65640434 1 [/CIF]
FeKV
F-43m
216
cubic
-43m
4,049.028813
false
[CIF] data_MgAu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67532464 _cell_length_b 4.67532464 _cell_length_c 4.67532464 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAu3 _chemical_formula_sum 'Mg1 Au3' _cell_volume 72.26372096 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.65297688 1.65297688 1.65297688 1 Au Au1 1 4.95893064 4.95893064 4.95893064 1 Au Au2 1 3.30595376 3.30595376 3.30595376 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au3Mg
Fm-3m
225
cubic
m-3m
14,136.712536
false
[CIF] data_LiZnBiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59649893 _cell_length_b 4.59649893 _cell_length_c 4.59649893 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnBiRh _chemical_formula_sum 'Li1 Zn1 Bi1 Rh1' _cell_volume 68.66991202 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62510778 1.62510778 1.62510778 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 3.25021556 3.25021556 3.25021556 1 Zn Zn3 1 4.87532334 4.87532334 4.87532334 1 [/CIF]
BiLiRhZn
F-43m
216
cubic
-43m
9,290.685663
false
[CIF] data_Hf2NbHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40589799 _cell_length_b 3.55846931 _cell_length_c 6.82827673 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2NbHg _chemical_formula_sum 'Hf2 Nb1 Hg1' _cell_volume 82.75723544 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70294900 1.77923466 1.57985409 1 Hf Hf1 1 1.70294900 1.77923466 5.24842264 1 Hg Hg2 1 0.00000000 0.00000000 3.41413836 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hf2HgNb
Pmmm
47
orthorhombic
mmm
13,051.927546
false
[CIF] data_MgMnCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31002265 _cell_length_b 4.31002265 _cell_length_c 4.31002265 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMnCu2 _chemical_formula_sum 'Mg1 Mn1 Cu2' _cell_volume 56.61397642 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.57146936 4.57146936 4.57146936 1 Cu Cu1 1 1.52382312 1.52382312 1.52382312 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Mn Mn3 1 3.04764624 3.04764624 3.04764624 1 [/CIF]
Cu2MgMn
Fm-3m
225
cubic
m-3m
6,052.88143
false
[CIF] data_BiCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57121336 _cell_length_b 5.57121336 _cell_length_c 8.49511039 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiCl _chemical_formula_sum 'Bi4 Cl4' _cell_volume 228.34906597 _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 Bi Bi0 1 0.00000000 0.00000000 2.12377760 1 Bi Bi1 1 0.00000000 0.00000000 6.37133279 1 Bi Bi2 1 2.78560668 1.60827077 6.37133279 1 Bi Bi3 1 0.00000000 3.21654153 2.12377760 1 Cl Cl4 1 2.78560668 1.60827077 0.58847006 1 Cl Cl5 1 0.00000000 3.21654153 4.83602525 1 Cl Cl6 1 0.00000000 3.21654153 7.90664033 1 Cl Cl7 1 2.78560668 1.60827077 3.65908514 1 [/CIF]
Bi4Cl4
P6_3/mmc
194
hexagonal
6/mmm
7,110.013056
false
[CIF] data_LiLaTlRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03124793 _cell_length_b 5.03124793 _cell_length_c 5.03124793 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLaTlRu _chemical_formula_sum 'Li1 La1 Tl1 Ru1' _cell_volume 90.05589767 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.55762953 3.55762953 3.55762953 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 1.77881476 1.77881476 1.77881477 1 Tl Tl3 1 5.33644430 5.33644430 5.33644430 1 [/CIF]
LaLiRuTl
F-43m
216
cubic
-43m
8,321.508288
false
[CIF] data_Th2AlRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15499437 _cell_length_b 5.15499437 _cell_length_c 5.15499437 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th2AlRe _chemical_formula_sum 'Th2 Al1 Re1' _cell_volume 96.86560323 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 3.64513147 3.64513147 3.64513147 1 Th Th2 1 5.46769721 5.46769721 5.46769721 1 Th Th3 1 1.82256574 1.82256574 1.82256574 1 [/CIF]
AlReTh2
Fm-3m
225
cubic
m-3m
11,610.152485
false
[CIF] data_Ba2NaTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14554166 _cell_length_b 6.14554166 _cell_length_c 6.14554166 _cell_angle_alpha 122.39074915 _cell_angle_beta 120.98859502 _cell_angle_gamma 87.10200986 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2NaTe _chemical_formula_sum 'Ba2 Na1 Te1' _cell_volume 159.67595015 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.96107202 -0.00000000 2.23572265 1 Ba Ba1 1 -0.00000000 3.02674184 2.21832816 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 -0.00000000 -0.00000000 4.45405081 1 [/CIF]
Ba2NaTe
Immm
71
orthorhombic
mmm
4,422.293345
false
[CIF] data_BaV3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98815915 _cell_length_b 4.98815915 _cell_length_c 4.98815915 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaV3Pd _chemical_formula_sum 'Ba1 V3 Pd1' _cell_volume 124.11403768 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.49407958 2.49407958 2.49407958 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.00000000 2.49407958 0.00000000 1 V V3 1 0.00000000 0.00000000 2.49407958 1 V V4 1 2.49407958 0.00000000 0.00000000 1 [/CIF]
BaPdV3
Pm-3m
221
cubic
m-3m
5,305.785556
false
[CIF] data_BeAlCdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31538775 _cell_length_b 4.31538775 _cell_length_c 4.31538775 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAlCdRh _chemical_formula_sum 'Be1 Al1 Cd1 Rh1' _cell_volume 56.82565820 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.05143994 3.05143994 3.05143994 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Cd Cd2 1 4.57715991 4.57715991 4.57715991 1 Rh Rh3 1 1.52571997 1.52571997 1.52571997 1 [/CIF]
AlBeCdRh
F-43m
216
cubic
-43m
7,343.697413
false
[CIF] data_MgW4Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37754646 _cell_length_b 5.37754646 _cell_length_c 5.37754646 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgW4Se _chemical_formula_sum 'Mg1 W4 Se1' _cell_volume 109.96070523 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 1.90124979 1.90124979 1.90124979 1 W W2 1 2.85092892 2.85092892 4.75407022 1 W W3 1 2.85092892 4.75407022 2.85092892 1 W W4 1 4.75407022 2.85092892 2.85092892 1 W W5 1 4.75407022 4.75407022 4.75407022 1 [/CIF]
MgSeW4
F-43m
216
cubic
-43m
12,664.247395
false
[CIF] data_CaTc2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63333906 _cell_length_b 4.63333906 _cell_length_c 4.63333906 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTc2Cl _chemical_formula_sum 'Ca1 Tc2 Cl1' _cell_volume 70.33431296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.91439820 4.91439821 4.91439821 1 Cl Cl1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 1.63813273 1.63813273 1.63813273 1 Tc Tc3 1 3.27626547 3.27626547 3.27626547 1 [/CIF]
CaClTc2
F-43m
216
cubic
-43m
6,453.427569
false
[CIF] data_Sn2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41518704 _cell_length_b 5.41518704 _cell_length_c 3.25070418 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2Sb _chemical_formula_sum 'Sn2 Sb1' _cell_volume 82.55340757 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 -0.00000000 3.12645969 1.53280347 1 Sn Sn2 1 2.70759352 1.56322985 1.71790071 1 [/CIF]
SbSn2
P-3m1
164
trigonal
-3m
7,224.806817
false
[CIF] data_Mg2CuHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73321271 _cell_length_b 4.73321271 _cell_length_c 4.73321271 _cell_angle_alpha 121.48905038 _cell_angle_beta 121.48905038 _cell_angle_gamma 87.43967564 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2CuHg _chemical_formula_sum 'Mg2 Cu1 Hg1' _cell_volume 73.21427162 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 3.42082486 1 Mg Mg2 1 0.00000000 2.31314287 1.71041243 1 Mg Mg3 1 2.31314287 -0.00000000 1.71041243 1 [/CIF]
CuHgMg2
I4/mmm
139
tetragonal
4/mmm
7,093.247524
false
[CIF] data_AcLaAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49319580 _cell_length_b 5.49319580 _cell_length_c 5.49319580 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AcLaAl2 _chemical_formula_sum 'Ac1 La1 Al2' _cell_volume 117.20880550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ac Ac0 1 3.88427600 3.88427600 3.88427600 1 Al Al1 1 1.94213800 1.94213800 1.94213800 1 Al Al2 1 5.82641400 5.82641400 5.82641400 1 La La3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AcAl2La
Fm-3m
225
cubic
m-3m
5,948.427872
false
[CIF] data_ZnCrAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93884857 _cell_length_b 2.93884857 _cell_length_c 7.75904733 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCrAs2 _chemical_formula_sum 'Zn1 Cr1 As2' _cell_volume 67.01357982 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.46942428 1.46942428 6.20828177 1 As As1 1 1.46942428 1.46942428 1.55076556 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 0.00000000 0.00000000 3.87952366 1 [/CIF]
As2CrZn
P4/mmm
123
tetragonal
4/mmm
6,622.351709
false
[CIF] data_TaCu2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01808898 _cell_length_b 3.01808898 _cell_length_c 7.29027073 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCu2Sn _chemical_formula_sum 'Ta1 Cu2 Sn1' _cell_volume 66.40606340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50904449 1.50904449 5.38698546 1 Cu Cu1 1 1.50904449 1.50904449 1.90328527 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 0.00000000 0.00000000 3.64513537 1 [/CIF]
Cu2SnTa
P4/mmm
123
tetragonal
4/mmm
10,671.2371
false
[CIF] data_SrNbCoAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84538525 _cell_length_b 4.84538525 _cell_length_c 4.84538525 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNbCoAg _chemical_formula_sum 'Sr1 Nb1 Co1 Ag1' _cell_volume 80.43960731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.42620477 3.42620477 3.42620477 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 1.71310239 1.71310239 1.71310239 1 Sr Sr3 1 5.13930716 5.13930716 5.13930716 1 [/CIF]
AgCoNbSr
F-43m
216
cubic
-43m
7,169.99198
false
[CIF] data_TiZn2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23742575 _cell_length_b 4.23742575 _cell_length_c 4.23742575 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZn2Co _chemical_formula_sum 'Ti1 Zn2 Co1' _cell_volume 53.80111858 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.49446872 4.49446872 4.49446872 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 1.49815624 1.49815624 1.49815624 1 Zn Zn3 1 2.99631248 2.99631248 2.99631248 1 [/CIF]
CoTiZn2
F-43m
216
cubic
-43m
7,332.152098
false
[CIF] data_AgIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26258167 _cell_length_b 5.26258167 _cell_length_c 8.30858523 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgIr2 _chemical_formula_sum 'Ag4 Ir8' _cell_volume 199.27618902 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 3.03835295 0.58571762 1 Ag Ag1 1 -0.00000000 3.03835295 3.56857499 1 Ag Ag2 1 2.63129084 1.51917647 4.74001024 1 Ag Ag3 1 2.63129084 1.51917647 7.72286761 1 Ir Ir4 1 0.00000000 0.00000000 0.00000000 1 Ir Ir5 1 0.00000000 0.00000000 4.15429262 1 Ir Ir6 1 0.00000000 1.56921968 6.23143892 1 Ir Ir7 1 -1.27230673 3.77291958 6.23143892 1 Ir Ir8 1 1.35898411 0.78460984 2.07714631 1 Ir Ir9 1 1.27230673 3.77291958 6.23143892 1 Ir Ir10 1 3.90359757 0.78460984 2.07714631 1 Ir Ir11 1 2.63129084 2.98830974 2.07714631 1 [/CIF]
Ag4Ir8
P6_3/mmc
194
hexagonal
6/mmm
16,409.12589
false
[CIF] data_MnSbMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19167556 _cell_length_b 5.19167556 _cell_length_c 5.19167556 _cell_angle_alpha 142.72290263 _cell_angle_beta 131.98801289 _cell_angle_gamma 62.30978947 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSbMo2 _chemical_formula_sum 'Mn1 Sb1 Mo2' _cell_volume 62.28141584 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Mo Mo1 1 1.65924340 -0.00000000 2.17720773 1 Mo Mo2 1 0.00000000 2.11214081 2.26568183 1 Sb Sb3 1 0.00000000 0.00000000 4.44288956 1 [/CIF]
MnMo2Sb
Immm
71
orthorhombic
mmm
9,828.047259
false
[CIF] data_MgCdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40038065 _cell_length_b 6.40038065 _cell_length_c 6.40038065 _cell_angle_alpha 152.61730839 _cell_angle_beta 152.61730839 _cell_angle_gamma 39.11250593 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCdPt _chemical_formula_sum 'Mg1 Cd1 Pt1' _cell_volume 55.36530164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.13436287 1 Mg Mg1 1 -0.00000000 0.00000000 3.76991901 1 Pt Pt2 1 -0.00000000 0.00000000 8.15804594 1 [/CIF]
CdMgPt
I4mm
107
tetragonal
4mm
9,951.712335
false
[CIF] data_TiAlCrFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26530770 _cell_length_b 4.26530770 _cell_length_c 4.26530770 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlCrFe _chemical_formula_sum 'Ti1 Al1 Cr1 Fe1' _cell_volume 54.87014410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 1.50801400 1.50801400 1.50801400 1 Cr Cr1 1 4.52404199 4.52404199 4.52404199 1 Fe Fe2 1 3.01602799 3.01602799 3.01602799 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AlCrFeTi
F-43m
216
cubic
-43m
5,528.749503
false
[CIF] data_BaGeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10728900 _cell_length_b 3.89344866 _cell_length_c 6.86254417 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGeRh2 _chemical_formula_sum 'Ba1 Ge1 Rh2' _cell_volume 83.02354107 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.55364450 1.94672433 3.31760886 1 Ge Ge1 1 0.00000000 0.00000000 5.81203380 1 Rh Rh2 1 1.55364450 1.94672433 6.67522430 1 Rh Rh3 1 0.00000000 0.00000000 1.35149346 1 [/CIF]
BaGeRh2
Pmm2
25
orthorhombic
mm2
8,315.901768
false
[CIF] data_SrTi2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23662174 _cell_length_b 3.76757957 _cell_length_c 7.61166042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTi2Pt _chemical_formula_sum 'Sr1 Ti2 Pt1' _cell_volume 92.81833741 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.80583021 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 1.61831087 1.88378978 2.64297599 1 Ti Ti3 1 1.61831087 1.88378978 4.96868443 1 [/CIF]
PtSrTi2
Pmmm
47
orthorhombic
mmm
6,770.333329
false
[CIF] data_TiZnMoC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13478548 _cell_length_b 4.13478548 _cell_length_c 4.13478548 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZnMoC _chemical_formula_sum 'Ti1 Zn1 Mo1 C1' _cell_volume 49.98548939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 1.46186742 1.46186742 1.46186742 1 Mo Mo1 1 4.38560227 4.38560227 4.38560227 1 Zn Zn2 1 2.92373485 2.92373485 2.92373485 1 C C3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CMoTiZn
F-43m
216
cubic
-43m
7,348.945415
false
[CIF] data_TiRe2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47915427 _cell_length_b 4.47915427 _cell_length_c 3.26027127 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiRe2Te _chemical_formula_sum 'Ti1 Re2 Te1' _cell_volume 65.41024525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 2.23957713 1.63013564 1 Re Re1 1 2.23957713 0.00000000 1.63013564 1 Te Te2 1 2.23957713 2.23957713 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Re2TeTi
P4/mmm
123
tetragonal
4/mmm
13,908.831957
false
[CIF] data_NbIr2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25896408 _cell_length_b 3.25896408 _cell_length_c 6.98066386 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbIr2Br _chemical_formula_sum 'Nb1 Ir2 Br1' _cell_volume 74.14056171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 1.62948204 1.62948204 2.10583041 1 Ir Ir2 1 1.62948204 1.62948204 4.87483345 1 Nb Nb3 1 0.00000000 0.00000000 3.49033193 1 [/CIF]
BrIr2Nb
P4/mmm
123
tetragonal
4/mmm
12,480.925642
false
[CIF] data_AlCoMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73919921 _cell_length_b 2.73919921 _cell_length_c 7.53127620 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCoMo2 _chemical_formula_sum 'Al1 Co1 Mo2' _cell_volume 56.50876441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 0.00000000 3.76563810 1 Mo Mo2 1 1.36959961 1.36959961 5.53446428 1 Mo Mo3 1 1.36959961 1.36959961 1.99681192 1 [/CIF]
AlCoMo2
P4/mmm
123
tetragonal
4/mmm
8,164.324749
false
[CIF] data_Mg2ZnBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15888179 _cell_length_b 5.15888179 _cell_length_c 3.38610526 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 103.12735374 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2ZnBr _chemical_formula_sum 'Mg2 Zn1 Br1' _cell_volume 87.76301758 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.20699041 0.00000000 0.00000000 1 Mg Mg1 1 1.60349520 -2.02047481 1.69305263 1 Mg Mg2 1 1.60349521 2.02047481 1.69305263 1 Zn Zn3 1 -0.00000000 0.00000000 0.00000000 1 [/CIF]
BrMg2Zn
Cmmm
65
orthorhombic
mmm
3,668.613166
false
[CIF] data_Be5Pt4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72930263 _cell_length_b 5.72930263 _cell_length_c 5.72930263 _cell_angle_alpha 95.47706618 _cell_angle_beta 95.47706618 _cell_angle_gamma 144.00861515 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be5Pt4 _chemical_formula_sum 'Be5 Pt4' _cell_volume 105.11168882 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 2.49504557 2.49504557 0.00000000 1 Be Be2 1 -1.35799604 1.35799604 1.77004222 1 Be Be3 1 1.35799604 -1.35799604 1.77004222 1 Be Be4 1 1.35799604 1.35799604 1.77004222 1 Pt Pt5 1 0.00000000 2.22683981 -0.00000000 1 Pt Pt6 1 -0.00000000 5.47924340 0.00000000 1 Pt Pt7 1 2.22683981 0.00000000 -0.00000000 1 Pt Pt8 1 5.47924340 0.00000000 -0.00000000 1 [/CIF]
Be5Pt4
I4/mmm
139
tetragonal
4/mmm
13,039.499507
false
[CIF] data_CeMg2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32832940 _cell_length_b 5.32832940 _cell_length_c 5.32832940 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMg2Sb _chemical_formula_sum 'Ce1 Mg2 Sb1' _cell_volume 106.96906441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.76769785 3.76769785 3.76769785 1 Mg Mg1 1 5.65154677 5.65154677 5.65154677 1 Mg Mg2 1 1.88384892 1.88384892 1.88384892 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CeMg2Sb
Fm-3m
225
cubic
m-3m
4,819.84334
false
[CIF] data_BiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.43613053 _cell_length_b 6.43613053 _cell_length_c 6.43613053 _cell_angle_alpha 140.99268180 _cell_angle_beta 140.99268180 _cell_angle_gamma 56.34910874 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiAs _chemical_formula_sum 'Bi2 As2' _cell_volume 104.78774592 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 2.14881197 2.83676711 1 As As1 1 0.00000000 0.00000000 0.00000000 1 Bi Bi2 1 2.14881197 0.00000000 2.83676710 1 Bi Bi3 1 -0.00000000 0.00000000 5.67353421 1 [/CIF]
As2Bi2
I4_1/amd
141
tetragonal
4/mmm
8,997.814734
false
[CIF] data_Li2InRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89713112 _cell_length_b 3.89713112 _cell_length_c 4.17900855 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2InRe _chemical_formula_sum 'Li2 In1 Re1' _cell_volume 63.46923966 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Li Li1 1 0.00000000 1.94856556 2.08950427 1 Li Li2 1 1.94856556 0.00000000 2.08950427 1 Re Re3 1 1.94856556 1.94856556 0.00000000 1 [/CIF]
InLi2Re
P4/mmm
123
tetragonal
4/mmm
8,238.878843
false
[CIF] data_Ta2ReCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27324531 _cell_length_b 5.27324531 _cell_length_c 4.61196883 _cell_angle_alpha 103.29232820 _cell_angle_beta 103.29232820 _cell_angle_gamma 34.21111056 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2ReCl _chemical_formula_sum 'Ta2 Re1 Cl1' _cell_volume 69.98782368 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.51774302 -0.00000000 2.17496991 1 Re Re1 1 7.16242014 0.00000000 0.91654539 1 Ta Ta2 1 -0.00076726 -0.00000000 0.23429387 1 Ta Ta3 1 1.77635809 -0.00000000 3.38899200 1 [/CIF]
ClReTa2
Cm
8
monoclinic
m
13,845.510347
false
[CIF] data_Ba2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.05389259 _cell_length_b 10.05389259 _cell_length_c 5.86227370 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 159.06890616 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2C _chemical_formula_sum 'Ba4 C2' _cell_volume 211.69014867 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 1.82623170 0.84633705 1.46556843 1 Ba Ba1 1 1.82623170 -0.84633705 4.39670528 1 Ba Ba2 1 1.82623170 -3.35703542 1.46556843 1 Ba Ba3 1 1.82623170 3.35703542 4.39670528 1 C C4 1 1.82623170 8.48841055 1.46556843 1 C C5 1 1.82623170 -8.48841055 4.39670528 1 [/CIF]
C2Ba4
Cmcm
63
orthorhombic
mmm
4,497.308319
false
[CIF] data_Ca4TlAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58154593 _cell_length_b 6.58154593 _cell_length_c 6.58154593 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4TlAs _chemical_formula_sum 'Ca4 Tl1 As1' _cell_volume 201.58989192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 5.82525682 5.82525682 3.48245470 1 Ca Ca2 1 5.82525682 3.48245470 5.82525682 1 Ca Ca3 1 3.48245470 5.82525682 5.82525682 1 Ca Ca4 1 3.48245470 3.48245470 3.48245470 1 Tl Tl5 1 6.98078364 6.98078364 6.98078364 1 [/CIF]
AsCa4Tl
F-43m
216
cubic
-43m
3,621.218454
false
[CIF] data_TaMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53510403 _cell_length_b 4.53510403 _cell_length_c 4.53510403 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMoW2 _chemical_formula_sum 'Ta1 Mo1 W2' _cell_volume 65.95485382 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ta Ta1 1 4.81020422 4.81020422 4.81020422 1 W W2 1 3.20680281 3.20680281 3.20680281 1 W W3 1 1.60340141 1.60340141 1.60340140 1 [/CIF]
MoTaW2
F-43m
216
cubic
-43m
16,228.727601
false
[CIF] data_La4VAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28597623 _cell_length_b 6.28597623 _cell_length_c 6.28597623 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4VAu _chemical_formula_sum 'La4 V1 Au1' _cell_volume 175.63182166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.22242821 2.22242821 2.22242821 1 La La1 1 3.33079491 3.33079491 5.55891793 1 La La2 1 3.33079491 5.55891793 3.33079491 1 La La3 1 5.55891793 3.33079491 3.33079491 1 La La4 1 5.55891793 5.55891793 5.55891793 1 V V5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuLa4V
F-43m
216
cubic
-43m
7,597.102045
false
[CIF] data_Zr2ZnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65453620 _cell_length_b 5.65453620 _cell_length_c 5.65453620 _cell_angle_alpha 146.02042579 _cell_angle_beta 132.22130762 _cell_angle_gamma 59.91839775 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ZnRu _chemical_formula_sum 'Zr2 Zn1 Ru1' _cell_volume 74.14239301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 1.65226249 0.00000000 4.89209593 1 Zn Zn1 1 -0.00000000 -0.00000000 7.06986690 1 Zr Zr2 1 1.65226249 -0.00000000 0.02535665 1 Zr Zr3 1 0.00000000 0.00000000 2.70963280 1 [/CIF]
RuZnZr2
Imm2
44
orthorhombic
mm2
7,814.143865
false
[CIF] data_NbTc2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12932213 _cell_length_b 5.12932213 _cell_length_c 5.12932213 _cell_angle_alpha 142.53044204 _cell_angle_beta 130.27372935 _cell_angle_gamma 63.88867318 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2Rh _chemical_formula_sum 'Nb1 Tc2 Rh1' _cell_volume 61.85851363 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 0.00000000 0.00000000 4.35255050 1 Tc Tc2 1 1.64747618 -0.00000000 2.04157913 1 Tc Tc3 1 0.00000000 2.15663439 2.31097137 1 [/CIF]
NbRhTc2
Immm
71
orthorhombic
mmm
10,566.508248
false
[CIF] data_Tm4US7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61896684 _cell_length_b 6.61896684 _cell_length_c 11.56482131 _cell_angle_alpha 104.18664096 _cell_angle_beta 104.18664096 _cell_angle_gamma 32.84108152 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm4US7 _chemical_formula_sum 'Tm4 U1 S7' _cell_volume 265.64886306 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 3.26070407 0.00000000 2.09477634 1 Tm Tm1 1 6.46797649 0.00000000 9.07444964 1 Tm Tm2 1 9.49430004 0.00000000 6.45677306 1 Tm Tm3 1 -2.94507989 -0.00000000 11.15190667 1 U U4 1 0.21676689 -0.00000000 4.73984629 1 S S5 1 1.38199127 0.00000000 7.31003730 1 S S6 1 8.44540194 0.00000000 3.89595170 1 S S7 1 11.54973641 -0.00000000 2.37178477 1 S S8 1 -1.80368157 0.00000000 8.77095350 1 S S9 1 4.83151443 -0.00000000 5.62848710 1 S S10 1 8.21373267 0.00000000 0.56347596 1 S S11 1 1.51912828 -0.00000000 10.61784783 1 [/CIF]
S7Tm4U
Cm
8
monoclinic
m
7,114.8809
false
[CIF] data_Cr2HgSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69864039 _cell_length_b 4.69864039 _cell_length_c 3.44819954 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2HgSe _chemical_formula_sum 'Cr2 Hg1 Se1' _cell_volume 76.12666512 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.34932020 1.72409977 1 Cr Cr1 1 2.34932020 0.00000000 1.72409977 1 Hg Hg2 1 2.34932020 2.34932020 0.00000000 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr2HgSe
P4/mmm
123
tetragonal
4/mmm
8,366.503063
false
[CIF] data_KBiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10635637 _cell_length_b 4.52750150 _cell_length_c 7.17730036 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBiRu2 _chemical_formula_sum 'K1 Bi1 Ru2' _cell_volume 100.94179001 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 3.58865018 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 1.55317818 2.26375075 2.42501722 1 Ru Ru3 1 1.55317818 2.26375075 4.75228314 1 [/CIF]
BiKRu2
Pmmm
47
orthorhombic
mmm
7,406.305553
false