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_NiAgAu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44154893 _cell_length_b 5.44154893 _cell_length_c 5.44154893 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiAgAu4 _chemical_formula_sum 'Ni1 Ag1 Au4' _cell_volume 113.93380948 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.92387807 1.92387807 1.92387807 1 Au Au1 1 2.88453630 2.88453630 4.81097600 1 Au Au2 1 2.88453630 4.81097600 2.88453630 1 Au Au3 1 4.81097600 2.88453630 2.88453630 1 Au Au4 1 4.81097600 4.81097600 4.81097600 1 Ni Ni5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgAu4Ni
F-43m
216
cubic
-43m
13,910.399218
false
[CIF] data_SrMoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.81511445 _cell_length_b 9.81511445 _cell_length_c 9.81511445 _cell_angle_alpha 18.07669377 _cell_angle_beta 18.07669377 _cell_angle_gamma 18.07669377 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMoW2 _chemical_formula_sum 'Sr1 Mo1 W2' _cell_volume 79.49476804 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 14.47841849 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 -0.00000000 -0.00000000 22.14601836 1 W W3 1 -0.00000000 -0.00000000 6.81081861 1 [/CIF]
MoSrW2
R-3m
166
trigonal
-3m
11,515.081904
false
[CIF] data_BeNi2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15676721 _cell_length_b 3.15676721 _cell_length_c 4.72515366 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNi2Se _chemical_formula_sum 'Be1 Ni2 Se1' _cell_volume 47.08700291 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.76149968 1 Ni Ni1 1 1.57838360 1.57838360 4.56084547 1 Ni Ni2 1 0.00000000 0.00000000 1.26301439 1 Se Se3 1 1.57838360 1.57838360 2.22752466 1 [/CIF]
BeNi2Se
P4mm
99
tetragonal
4mm
7,242.78837
false
[CIF] data_ScSb2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89309322 _cell_length_b 4.89309322 _cell_length_c 4.89309322 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSb2Ru _chemical_formula_sum 'Sc1 Sb2 Ru1' _cell_volume 82.83911920 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.72996970 1.72996970 1.72996970 1 Sb Sb1 1 5.18990910 5.18990910 5.18990910 1 Sb Sb2 1 3.45993940 3.45993940 3.45993940 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
RuSb2Sc
F-43m
216
cubic
-43m
7,808.583811
false
[CIF] data_LiMoPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39466104 _cell_length_b 4.39466104 _cell_length_c 4.39466104 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMoPb _chemical_formula_sum 'Li1 Mo1 Pb1' _cell_volume 60.01518538 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 4.66124193 4.66124193 4.66124193 1 Pb Pb2 1 1.55374731 1.55374731 1.55374731 1 [/CIF]
LiMoPb
F-43m
216
cubic
-43m
8,580.075556
false
[CIF] data_CaYCrFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91051981 _cell_length_b 4.91051981 _cell_length_c 4.91051981 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYCrFe _chemical_formula_sum 'Ca1 Y1 Cr1 Fe1' _cell_volume 83.72736152 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Cr Cr1 1 5.20839279 5.20839279 5.20839279 1 Fe Fe2 1 3.47226186 3.47226186 3.47226186 1 Y Y3 1 1.73613093 1.73613093 1.73613093 1 [/CIF]
CaCrFeY
F-43m
216
cubic
-43m
4,696.876556
false
[CIF] data_CaMnHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51414256 _cell_length_b 3.51414256 _cell_length_c 7.26298558 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMnHg2 _chemical_formula_sum 'Ca1 Mn1 Hg2' _cell_volume 89.69204650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 1.75707128 1.75707128 2.07498000 1 Hg Hg2 1 1.75707128 1.75707128 5.18800558 1 Mn Mn3 1 0.00000000 0.00000000 3.63149279 1 [/CIF]
CaHg2Mn
P4/mmm
123
tetragonal
4/mmm
9,186.465796
false
[CIF] data_YCo3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36279216 _cell_length_b 4.36279216 _cell_length_c 4.36279216 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCo3Ni _chemical_formula_sum 'Y1 Co3 Ni1' _cell_volume 83.04119153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 2.18139608 2.18139608 2.18139608 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 0.00000000 2.18139608 0.00000000 1 Co Co3 1 0.00000000 0.00000000 2.18139608 1 Co Co4 1 2.18139608 0.00000000 0.00000000 1 [/CIF]
Co3NiY
Pm-3m
221
cubic
m-3m
6,486.864275
false
[CIF] data_NaZr4Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74443617 _cell_length_b 5.74443617 _cell_length_c 5.74443617 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZr4Pt _chemical_formula_sum 'Na1 Zr4 Pt1' _cell_volume 134.03778007 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 2.03096488 2.03096488 2.03096488 1 Zr Zr2 1 3.06004661 3.06004661 5.06381293 1 Zr Zr3 1 3.06004661 5.06381293 3.06004661 1 Zr Zr4 1 5.06381293 3.06004661 3.06004661 1 Zr Zr5 1 5.06381293 5.06381293 5.06381293 1 [/CIF]
NaPtZr4
F-43m
216
cubic
-43m
7,222.173301
false
[CIF] data_KMgTa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61976876 _cell_length_b 5.61976876 _cell_length_c 2.75454208 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMgTa _chemical_formula_sum 'K1 Mg1 Ta1' _cell_volume 75.33849401 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000003 3.24457502 0.00815876 1 Mg Mg1 1 0.00000000 0.00000000 0.76901146 1 Ta Ta2 1 2.80988435 1.62228752 1.97737186 1 [/CIF]
KMgTa
P3m1
156
trigonal
3m
5,385.755127
false
[CIF] data_ScTlP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29610422 _cell_length_b 4.29610422 _cell_length_c 4.44881371 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTlP _chemical_formula_sum 'Sc1 Tl1 P1' _cell_volume 71.10898322 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.00000000 0.44378202 1 Sc Sc1 1 0.00000000 2.48035693 0.98441090 1 Tl Tl2 1 2.14805211 1.24017846 3.02062079 1 [/CIF]
PScTl
P3m1
156
trigonal
3m
6,545.876808
false
[CIF] data_CoReO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92458341 _cell_length_b 3.92458341 _cell_length_c 3.92458341 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoReO3 _chemical_formula_sum 'Co1 Re1 O3' _cell_volume 60.44782668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 O O1 1 0.00000000 1.96229171 1.96229171 1 O O2 1 1.96229171 0.00000000 1.96229171 1 O O3 1 1.96229171 1.96229171 0.00000000 1 Re Re4 1 1.96229171 1.96229171 1.96229171 1 [/CIF]
CoO3Re
Pm-3m
221
cubic
m-3m
8,052.692438
false
[CIF] data_Ca2ZnAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67386915 _cell_length_b 3.67386915 _cell_length_c 7.51695920 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2ZnAg _chemical_formula_sum 'Ca2 Zn1 Ag1' _cell_volume 101.45876257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.75847960 1 Ca Ca1 1 1.83693457 1.83693457 5.66981862 1 Ca Ca2 1 1.83693457 1.83693457 1.84714058 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgCa2Zn
P4/mmm
123
tetragonal
4/mmm
4,147.400719
false
[CIF] data_Be2CoMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66392627 _cell_length_b 2.66392627 _cell_length_c 5.85107366 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CoMo _chemical_formula_sum 'Be2 Co1 Mo1' _cell_volume 41.52216279 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.33196314 1.33196314 4.69546660 1 Be Be1 1 1.33196314 1.33196314 1.15560706 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 0.00000000 0.00000000 2.92553683 1 [/CIF]
Be2CoMo
P4/mmm
123
tetragonal
4/mmm
6,915.255438
false
[CIF] data_BaZrTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24809341 _cell_length_b 5.24809341 _cell_length_c 5.24809341 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZrTl _chemical_formula_sum 'Ba1 Zr1 Tl1' _cell_volume 102.20912534 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.56644366 5.56644366 5.56644366 1 Tl Tl1 1 1.85548122 1.85548122 1.85548122 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaTlZr
F-43m
216
cubic
-43m
7,033.660801
false
[CIF] data_Sc2Mn12P7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.08895461 _cell_length_b 3.56974917 _cell_length_c 9.10717985 _cell_angle_alpha 90.00000000 _cell_angle_beta 119.78004865 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Mn12P7 _chemical_formula_sum 'Sc2 Mn12 P7' _cell_volume 256.46285939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.88697059 0.00000000 7.52053736 1 Mn Mn1 1 -2.36575030 0.00000000 4.90399260 1 Mn Mn2 1 1.50710698 0.00000000 3.36121672 1 Mn Mn3 1 4.35059363 0.00000000 5.69547833 1 Mn Mn4 1 1.99942031 0.00000000 0.95648968 1 Mn Mn5 1 7.29437412 0.00000000 1.23976104 1 Mn Mn6 1 2.97876177 1.78487458 4.45769151 1 Mn Mn7 1 3.75328746 1.78487458 0.33673152 1 Mn Mn8 1 6.90959753 1.78487458 3.10871731 1 Mn Mn9 1 2.99591404 1.78487458 7.11130160 1 Mn Mn10 1 -3.06710619 1.78487458 6.94362017 1 Mn Mn11 1 0.14047343 1.78487458 1.73287289 1 P P12 1 2.07094551 0.00000000 5.60121901 1 P P13 1 -1.37412709 0.00000000 6.90168774 1 P P14 1 -0.73400416 0.00000000 3.27166878 1 P P15 1 5.27310405 1.78487458 4.70964164 1 P P16 1 2.50963675 1.78487458 2.24847809 1 P P17 1 5.92679714 1.78487458 1.04588032 1 P P18 1 -4.48611347 0.00000000 7.87218311 1 Sc Sc19 1 4.56525364 0.00000000 2.65163737 1 Sc Sc20 1 -0.00285864 1.78487458 5.28253870 1 [/CIF]
Mn12P7Sc2
Pm
6
monoclinic
m
6,254.532655
false
[CIF] data_KNaP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15393062 _cell_length_b 4.15393062 _cell_length_c 4.79169996 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaP2 _chemical_formula_sum 'K1 Na1 P2' _cell_volume 82.68145151 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.07696531 2.07696531 0.00000000 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.00000000 2.07696531 2.39584998 1 P P3 1 2.07696531 0.00000000 2.39584998 1 [/CIF]
KNaP2
P4/mmm
123
tetragonal
4/mmm
2,491.198785
false
[CIF] data_KPW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93863147 _cell_length_b 3.93863147 _cell_length_c 4.72924689 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPW2 _chemical_formula_sum 'K1 P1 W2' _cell_volume 73.36394560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96931574 1.96931574 0.00000000 1 P P1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.00000000 1.96931574 2.36462344 1 W W3 1 1.96931574 0.00000000 2.36462344 1 [/CIF]
KPW2
P4/mmm
123
tetragonal
4/mmm
9,908.196655
false
[CIF] data_TiGa2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27827178 _cell_length_b 3.27827178 _cell_length_c 5.72680792 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGa2Rh _chemical_formula_sum 'Ti1 Ga2 Rh1' _cell_volume 61.54638206 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.63913589 1.63913589 5.70643320 1 Ga Ga1 1 0.00000000 0.00000000 1.47182835 1 Rh Rh2 1 1.63913589 1.63913589 2.88486575 1 Ti Ti3 1 0.00000000 0.00000000 4.25389251 1 [/CIF]
Ga2RhTi
P4mm
99
tetragonal
4mm
7,830.210165
false
[CIF] data_TlPb2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21198881 _cell_length_b 6.06464157 _cell_length_c 6.06464157 _cell_angle_alpha 30.86872715 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlPb2W _chemical_formula_sum 'Tl1 Pb2 W1' _cell_volume 98.35416808 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.60599440 -0.00000000 10.66488696 1 Pb Pb1 1 0.00000000 -0.00000000 6.78397679 1 Tl Tl2 1 2.60599440 -0.00000000 2.10122636 1 W W3 1 0.00000000 0.00000000 3.63752954 1 [/CIF]
Pb2TlW
Amm2
38
orthorhombic
mm2
13,551.635626
false
[CIF] data_Mg4CrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23201171 _cell_length_b 5.23201171 _cell_length_c 5.23201171 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg4CrRe _chemical_formula_sum 'Mg4 Cr1 Re1' _cell_volume 101.27240517 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 4.61989948 4.61989948 2.77928244 1 Mg Mg2 1 4.61989948 2.77928244 4.61989948 1 Mg Mg3 1 2.77928244 4.61989948 4.61989948 1 Mg Mg4 1 2.77928244 2.77928244 2.77928244 1 Re Re5 1 5.54938644 5.54938644 5.54938644 1 [/CIF]
CrMg4Re
F-43m
216
cubic
-43m
5,499.851223
false
[CIF] data_AgSnTeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19669188 _cell_length_b 5.19669188 _cell_length_c 5.19669188 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgSnTeSe _chemical_formula_sum 'Ag1 Sn1 Te1 Se1' _cell_volume 99.23523571 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.83730803 1.83730803 1.83730803 1 Se Se1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 5.51192411 5.51192411 5.51192411 1 Te Te3 1 3.67461607 3.67461607 3.67461607 1 [/CIF]
AgSeSnTe
F-43m
216
cubic
-43m
7,247.858053
false
[CIF] data_ZrScTlBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29975657 _cell_length_b 5.29975657 _cell_length_c 5.29975657 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScTlBi _chemical_formula_sum 'Zr1 Sc1 Tl1 Bi1' _cell_volume 105.25743151 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.74749381 3.74749381 3.74749381 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 5.62124071 5.62124072 5.62124071 1 Zr Zr3 1 1.87374690 1.87374691 1.87374690 1 [/CIF]
BiScTlZr
F-43m
216
cubic
-43m
8,669.588678
false
[CIF] data_Al2InSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75364810 _cell_length_b 4.75364810 _cell_length_c 4.75364810 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2InSi _chemical_formula_sum 'Al2 In1 Si1' _cell_volume 75.95670020 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.04200521 5.04200521 5.04200521 1 Al Al1 1 1.68066840 1.68066840 1.68066840 1 In In2 1 3.36133681 3.36133681 3.36133681 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2InSi
Fm-3m
225
cubic
m-3m
4,303.828912
false
[CIF] data_FeCu2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87983928 _cell_length_b 4.87983928 _cell_length_c 2.46824054 _cell_angle_alpha 102.14169164 _cell_angle_beta 102.14169164 _cell_angle_gamma 119.77077509 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCu2Ni _chemical_formula_sum 'Fe1 Cu2 Ni1' _cell_volume 46.31918583 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.70683064 -2.11058780 1.12044550 1 Cu Cu1 1 0.70683064 2.11058780 1.12044550 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 2.44836842 -0.00000000 0.00000000 1 [/CIF]
Cu2FeNi
C2/m
12
monoclinic
2/m
8,662.430302
false
[CIF] data_KRh2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15114227 _cell_length_b 4.47535929 _cell_length_c 6.30766668 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KRh2Au _chemical_formula_sum 'K1 Rh2 Au1' _cell_volume 88.95383045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.57557113 2.23767965 3.16496940 1 K K1 1 0.00000000 0.00000000 4.73144669 1 Rh Rh2 1 1.57557113 2.23767965 6.28270365 1 Rh Rh3 1 0.00000000 0.00000000 1.59004690 1 [/CIF]
AuKRh2
Pmm2
25
orthorhombic
mm2
8,248.685181
false
[CIF] data_ZrReSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35189943 _cell_length_b 4.35189943 _cell_length_c 4.35189943 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrReSi _chemical_formula_sum 'Zr1 Re1 Si1' _cell_volume 58.28026992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 4.61588640 4.61588640 4.61588640 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 3.07725760 3.07725760 3.07725760 1 [/CIF]
ReSiZr
F-43m
216
cubic
-43m
8,704.868464
false
[CIF] data_HfTl2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.45464023 _cell_length_b 6.45464023 _cell_length_c 6.45464023 _cell_angle_alpha 151.76080077 _cell_angle_beta 137.68427455 _cell_angle_gamma 51.65272822 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTl2Fe _chemical_formula_sum 'Hf1 Tl2 Fe1' _cell_volume 85.25196705 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.57655832 1 Hf Hf1 1 1.57458863 -0.00000000 3.66006230 1 Tl Tl2 1 -0.00000000 -0.00000000 0.03912309 1 Tl Tl3 1 -0.00000000 2.32973016 2.34413715 1 [/CIF]
FeHfTl2
Imm2
44
orthorhombic
mm2
12,526.342412
false
[CIF] data_ZnFeBiAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74089508 _cell_length_b 4.74089508 _cell_length_c 4.74089508 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnFeBiAu _chemical_formula_sum 'Zn1 Fe1 Bi1 Au1' _cell_volume 75.34701203 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.02847859 5.02847859 5.02847859 1 Bi Bi1 1 1.67615953 1.67615953 1.67615953 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 3.35231906 3.35231906 3.35231906 1 [/CIF]
AuBiFeZn
F-43m
216
cubic
-43m
11,618.107019
false
[CIF] data_CsAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45771000 _cell_length_b 4.45771000 _cell_length_c 4.45771000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAg _chemical_formula_sum 'Cs1 Ag1' _cell_volume 88.57995086 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cs Cs1 1 2.22885500 2.22885500 2.22885500 1 [/CIF]
AgCs
Pm-3m
221
cubic
m-3m
4,513.59536
false
[CIF] data_Ta3CdTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01710265 _cell_length_b 5.01710265 _cell_length_c 5.01710265 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3CdTe _chemical_formula_sum 'Ta3 Cd1 Te1' _cell_volume 126.28709126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Te Te1 1 2.50855133 2.50855133 2.50855133 1 Ta Ta2 1 2.50855133 0.00000000 2.50855133 1 Ta Ta3 1 2.50855133 2.50855133 0.00000000 1 Ta Ta4 1 0.00000000 2.50855133 2.50855133 1 [/CIF]
CdTa3Te
Pm-3m
221
cubic
m-3m
10,293.694313
false
[CIF] data_Nb2AgAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22617767 _cell_length_b 5.22617767 _cell_length_c 5.22617767 _cell_angle_alpha 135.16788064 _cell_angle_beta 135.16788064 _cell_angle_gamma 65.26946254 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2AgAs _chemical_formula_sum 'Nb2 Ag1 As1' _cell_volume 69.91819694 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.99289575 2.20054914 1 As As1 1 0.00000000 -0.00000000 -0.00000000 1 Nb Nb2 1 1.99289575 0.00000000 2.20054914 1 Nb Nb3 1 0.00000000 -0.00000000 4.40109828 1 [/CIF]
AgAsNb2
I-4m2
119
tetragonal
-42m
8,754.215322
false
[CIF] data_BaSr2Y _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56997592 _cell_length_b 6.45751475 _cell_length_c 6.48124061 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSr2Y _chemical_formula_sum 'Ba1 Sr2 Y1' _cell_volume 191.26586243 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 3.22875738 3.24062031 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 2.28498796 3.22875738 0.00000000 1 Y Y3 1 2.28498796 0.00000000 3.24062031 1 [/CIF]
BaSr2Y
Pmmm
47
orthorhombic
mmm
3,485.521897
false
[CIF] data_KMn4Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43653332 _cell_length_b 5.43653332 _cell_length_c 5.43653332 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMn4Cu _chemical_formula_sum 'K1 Mn4 Cu1' _cell_volume 113.61905313 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.76631437 5.76631437 5.76631437 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Mn Mn2 1 4.78151534 4.78151534 2.90690382 1 Mn Mn3 1 4.78151534 2.90690382 4.78151534 1 Mn Mn4 1 2.90690382 4.78151534 4.78151534 1 Mn Mn5 1 2.90690382 2.90690382 2.90690382 1 [/CIF]
CuKMn4
F-43m
216
cubic
-43m
4,711.814922
false
[CIF] data_YFe2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12220994 _cell_length_b 3.12220994 _cell_length_c 6.58325798 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YFe2Ru _chemical_formula_sum 'Y1 Fe2 Ru1' _cell_volume 64.17488213 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.56110497 1.56110497 0.37405907 1 Fe Fe1 1 0.00000000 0.00000000 1.60547980 1 Ru Ru2 1 1.56110497 1.56110497 2.93743951 1 Y Y3 1 0.00000000 0.00000000 4.95790860 1 [/CIF]
Fe2RuY
P4mm
99
tetragonal
4mm
7,805.886663
false
[CIF] data_InCuSnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67490752 _cell_length_b 4.67490752 _cell_length_c 4.67490752 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCuSnOs _chemical_formula_sum 'In1 Cu1 Sn1 Os1' _cell_volume 72.24438105 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 3.30565881 3.30565881 3.30565881 1 Os Os2 1 1.65282941 1.65282941 1.65282941 1 Sn Sn3 1 4.95848822 4.95848822 4.95848822 1 [/CIF]
CuInOsSn
F-43m
216
cubic
-43m
11,200.695716
false
[CIF] data_LaBrCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01872649 _cell_length_b 4.01872649 _cell_length_c 7.27398162 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBrCl2 _chemical_formula_sum 'La1 Br1 Cl2' _cell_volume 117.47598592 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 5.11838452 1 Cl Cl1 1 2.00936324 2.00936324 0.59273785 1 Cl Cl2 1 0.00000000 0.00000000 2.03963150 1 La La3 1 2.00936324 2.00936324 3.16021848 1 [/CIF]
BrCl2La
P4mm
99
tetragonal
4mm
4,095.167641
false
[CIF] data_TaMnZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89756515 _cell_length_b 4.89756515 _cell_length_c 4.89756515 _cell_angle_alpha 141.34796256 _cell_angle_beta 126.84396360 _cell_angle_gamma 67.62968244 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMnZn2 _chemical_formula_sum 'Ta1 Mn1 Zn2' _cell_volume 57.80732695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.01161046 1 Ta Ta1 1 1.62081466 0.00000000 2.16729498 1 Zn Zn2 1 -0.00000000 -0.00000000 8.08379158 1 Zn Zn3 1 -0.00000000 2.19124905 2.01368194 1 [/CIF]
MnTaZn2
Imm2
44
orthorhombic
mm2
10,532.05388
false
[CIF] data_Ba2NiBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59670985 _cell_length_b 5.59670985 _cell_length_c 4.47113150 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2NiBi _chemical_formula_sum 'Ba2 Ni1 Bi1' _cell_volume 140.04997248 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.79835493 2.23556575 1 Ba Ba1 1 2.79835493 0.00000000 2.23556575 1 Bi Bi2 1 2.79835493 2.79835493 0.00000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba2BiNi
P4/mmm
123
tetragonal
4/mmm
6,430.600629
false
[CIF] data_TcBSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05313798 _cell_length_b 5.05313798 _cell_length_c 5.05313798 _cell_angle_alpha 145.31383232 _cell_angle_beta 145.31383232 _cell_angle_gamma 49.86708854 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcBSe _chemical_formula_sum 'Tc1 B1 Se1' _cell_volume 41.58689250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.52206136 1 Se Se1 1 0.00000000 -0.00000000 2.94253772 1 Tc Tc2 1 0.00000000 -0.00000000 5.69974537 1 [/CIF]
BSeTc
I4mm
107
tetragonal
4mm
7,533.764673
false
[CIF] data_Ta2CdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63259234 _cell_length_b 4.63259234 _cell_length_c 4.63259234 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CdRh _chemical_formula_sum 'Ta2 Cd1 Rh1' _cell_volume 70.30031275 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 4.91360619 4.91360619 4.91360619 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 1.63786873 1.63786873 1.63786873 1 Ta Ta3 1 3.27573746 3.27573746 3.27573746 1 [/CIF]
CdRhTa2
F-43m
216
cubic
-43m
13,634.128639
false
[CIF] data_Sn2RhPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34413920 _cell_length_b 3.34413920 _cell_length_c 8.33792388 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.03854441 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2RhPb _chemical_formula_sum 'Sn2 Rh1 Pb1' _cell_volume 93.22991158 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.16896194 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 2.34313572 -0.00000000 1.59690886 1 Sn Sn3 1 2.34313572 -0.00000000 6.74101502 1 [/CIF]
PbRhSn2
Cmmm
65
orthorhombic
mmm
9,752.100664
false
[CIF] data_MoPb2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06899896 _cell_length_b 5.07894446 _cell_length_c 5.76551562 _cell_angle_alpha 90.00000000 _cell_angle_beta 92.55534223 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoPb2Au _chemical_formula_sum 'Mo1 Pb2 Au1' _cell_volume 89.77931560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.40597359 0.00000000 2.87989126 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 2.23861800 2.53947223 1.40961583 1 Pb Pb3 1 0.57332918 2.53947223 4.35016670 1 [/CIF]
AuMoPb2
P2/m
10
monoclinic
2/m
13,082.561309
false
[CIF] data_KTaNbCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00023945 _cell_length_b 5.00023945 _cell_length_c 5.00023945 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTaNbCd _chemical_formula_sum 'K1 Ta1 Nb1 Cd1' _cell_volume 88.40104681 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 1.76785161 1.76785161 1.76785161 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 3.53570322 3.53570322 3.53570322 1 Ta Ta3 1 5.30355483 5.30355483 5.30355483 1 [/CIF]
CdKNbTa
F-43m
216
cubic
-43m
7,990.095529
false
[CIF] data_NaHfVCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67307698 _cell_length_b 4.67307698 _cell_length_c 4.67307698 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHfVCu _chemical_formula_sum 'Na1 Hf1 V1 Cu1' _cell_volume 72.15954852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.65218221 1.65218221 1.65218221 1 Hf Hf1 1 4.95654663 4.95654663 4.95654663 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 3.30436442 3.30436442 3.30436442 1 [/CIF]
CuHfNaV
F-43m
216
cubic
-43m
7,271.054284
false
[CIF] data_ZrCuRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29835279 _cell_length_b 3.29835279 _cell_length_c 5.93889688 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCuRe2 _chemical_formula_sum 'Zr1 Cu1 Re2' _cell_volume 64.61003791 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 1.64917640 1.64917640 1.22826947 1 Re Re2 1 1.64917640 1.64917640 4.71062741 1 Zr Zr3 1 0.00000000 0.00000000 2.96944844 1 [/CIF]
CuRe2Zr
P4/mmm
123
tetragonal
4/mmm
13,549.148757
false
[CIF] data_Ca3Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01454572 _cell_length_b 5.01454572 _cell_length_c 5.01454572 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Sb _chemical_formula_sum 'Ca3 Sb1' _cell_volume 126.09410550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.50727286 2.50727286 1 Ca Ca1 1 2.50727286 2.50727286 0.00000000 1 Ca Ca2 1 2.50727286 0.00000000 2.50727286 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ca3Sb
Pm-3m
221
cubic
m-3m
3,186.832504
false
[CIF] data_TaNbGaIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54619357 _cell_length_b 4.54619357 _cell_length_c 4.54619357 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbGaIr _chemical_formula_sum 'Ta1 Nb1 Ga1 Ir1' _cell_volume 66.43986962 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 3.21464430 3.21464430 3.21464430 1 Nb Nb2 1 1.60732215 1.60732215 1.60732215 1 Ta Ta3 1 4.82196645 4.82196645 4.82196645 1 [/CIF]
GaIrNbTa
F-43m
216
cubic
-43m
13,391.165658
false
[CIF] data_BeNi2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30653321 _cell_length_b 4.30653321 _cell_length_c 3.82033636 _cell_angle_alpha 106.00897375 _cell_angle_beta 106.00897375 _cell_angle_gamma 42.02321403 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNi2As _chemical_formula_sum 'Be1 Ni2 As1' _cell_volume 45.31398282 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.45153769 -0.00000000 1.99057040 1 Be Be1 1 5.74108654 -0.00000000 0.67889283 1 Ni Ni2 1 -0.00245999 0.00000000 0.23022739 1 Ni Ni3 1 1.17740956 -0.00000000 2.57502613 1 [/CIF]
AsBeNi2
Cm
8
monoclinic
m
7,377.429009
false
[CIF] data_Cr2PdSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43208770 _cell_length_b 4.43208770 _cell_length_c 4.43208770 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2PdSe _chemical_formula_sum 'Cr2 Pd1 Se1' _cell_volume 61.56161995 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.56697964 1.56697964 1.56697964 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 4.70093891 4.70093891 4.70093891 1 Se Se3 1 3.13395927 3.13395927 3.13395927 1 [/CIF]
Cr2PdSe
F-43m
216
cubic
-43m
7,805.412581
false
[CIF] data_KVCrIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80776023 _cell_length_b 4.80776023 _cell_length_c 4.80776023 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KVCrIn _chemical_formula_sum 'K1 V1 Cr1 In1' _cell_volume 78.58024956 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 3.39959986 3.39959986 3.39959986 1 In In1 1 1.69979993 1.69979993 1.69979993 1 K K2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 5.09939979 5.09939979 5.09939979 1 [/CIF]
CrInKV
F-43m
216
cubic
-43m
5,427.775271
false
[CIF] data_Na2PPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28932748 _cell_length_b 3.28932748 _cell_length_c 8.29598894 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2PPd _chemical_formula_sum 'Na2 P1 Pd1' _cell_volume 89.75990638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.82047613 1 Na Na1 1 1.64466374 1.64466374 2.61208827 1 P P2 1 0.00000000 0.00000000 4.74950842 1 Pd Pd3 1 1.64466374 1.64466374 5.55789953 1 [/CIF]
Na2PPd
P4mm
99
tetragonal
4mm
3,392.366833
false
[CIF] data_RbPa2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09338012 _cell_length_b 5.09338012 _cell_length_c 5.09338012 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbPa2Cr _chemical_formula_sum 'Rb1 Pa2 Cr1' _cell_volume 93.43364022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pa Pa1 1 5.40234544 5.40234544 5.40234544 1 Pa Pa2 1 1.80078181 1.80078181 1.80078181 1 Rb Rb3 1 3.60156362 3.60156362 3.60156362 1 [/CIF]
CrPa2Rb
Fm-3m
225
cubic
m-3m
10,655.181398
false
[CIF] data_MgZnSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22012761 _cell_length_b 4.23623859 _cell_length_c 5.29324639 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZnSb2 _chemical_formula_sum 'Mg1 Zn1 Sb2' _cell_volume 94.62983997 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 2.11006380 0.00000000 2.64662320 1 Sb Sb2 1 2.11006380 2.11811930 0.00000000 1 Zn Zn3 1 0.00000000 2.11811930 2.64662320 1 [/CIF]
MgSb2Zn
Pmmm
47
orthorhombic
mmm
5,846.992026
false
[CIF] data_BeSnIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97578704 _cell_length_b 2.97578704 _cell_length_c 6.44440515 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSnIr2 _chemical_formula_sum 'Be1 Sn1 Ir2' _cell_volume 57.06719575 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 1.48789352 1.48789352 1.37977640 1 Ir Ir2 1 1.48789352 1.48789352 5.06462875 1 Sn Sn3 1 0.00000000 0.00000000 3.22220258 1 [/CIF]
BeIr2Sn
P4/mmm
123
tetragonal
4/mmm
14,902.700882
false
[CIF] data_Ni2P3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62570191 _cell_length_b 5.62570191 _cell_length_c 5.62570191 _cell_angle_alpha 64.10199534 _cell_angle_beta 64.10199534 _cell_angle_gamma 64.10199534 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2P3 _chemical_formula_sum 'Ni4 P6' _cell_volume 137.26100179 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 -0.00000000 -0.00000000 11.32940051 1 Ni Ni1 1 -0.00000000 0.00000000 8.67659626 1 Ni Ni2 1 -0.00000000 -0.00000000 4.66073492 1 Ni Ni3 1 -0.00000000 -0.00000000 2.00793067 1 P P4 1 -2.04613147 0.09674558 7.78010986 1 P P5 1 0.93928160 -1.82037462 7.78010986 1 P P6 1 1.10684987 1.72362904 7.78010985 1 P P7 1 -1.10684987 -1.72362904 5.55722132 1 P P8 1 -0.93928160 1.82037462 5.55722132 1 P P9 1 2.04613147 -0.09674558 5.55722132 1 [/CIF]
Ni4P6
R-3c
167
trigonal
-3m
5,088.477909
false
[CIF] data_LaYCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92474914 _cell_length_b 4.92474914 _cell_length_c 3.46446297 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaYCr2 _chemical_formula_sum 'La1 Y1 Cr2' _cell_volume 84.02415420 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.46237457 1.73223149 1 Cr Cr1 1 2.46237457 0.00000000 1.73223149 1 La La2 1 2.46237457 2.46237457 0.00000000 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr2LaY
P4/mmm
123
tetragonal
4/mmm
6,557.371613
false
[CIF] data_CuTeOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18699518 _cell_length_b 3.18699518 _cell_length_c 6.05820589 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuTeOs2 _chemical_formula_sum 'Cu1 Te1 Os2' _cell_volume 61.53282330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 1.59349759 1.59349759 1.39213761 1 Os Os2 1 1.59349759 1.59349759 4.66606828 1 Te Te3 1 0.00000000 0.00000000 3.02910294 1 [/CIF]
CuOs2Te
P4/mmm
123
tetragonal
4/mmm
15,425.510405
false
[CIF] data_KCrCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26459892 _cell_length_b 3.26459892 _cell_length_c 7.57558503 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCrCu2 _chemical_formula_sum 'K1 Cr1 Cu2' _cell_volume 80.73760129 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.78779252 1 Cu Cu1 1 1.63229946 1.63229946 5.02816661 1 Cu Cu2 1 1.63229946 1.63229946 2.54741842 1 K K3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrCu2K
P4/mmm
123
tetragonal
4/mmm
4,487.463526
false
[CIF] data_PaSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62048363 _cell_length_b 3.62048363 _cell_length_c 4.19878616 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PaSe _chemical_formula_sum 'Pa1 Se1' _cell_volume 47.66367938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pa Pa0 1 0.00000002 2.09028719 2.09939308 1 Se Se1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PaSe
P-6m2
187
hexagonal
-6m2
10,799.831533
false
[CIF] data_Zr2FePb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92031228 _cell_length_b 5.92031228 _cell_length_c 5.92031228 _cell_angle_alpha 147.54541528 _cell_angle_beta 132.81713148 _cell_angle_gamma 58.43417886 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2FePb _chemical_formula_sum 'Zr2 Fe1 Pb1' _cell_volume 81.01936250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.23556541 1 Pb Pb1 1 1.65442240 0.00000000 2.18504746 1 Zr Zr2 1 -0.00000000 -0.00000000 5.21069685 1 Zr Zr3 1 -0.00000000 2.36938021 3.03712874 1 [/CIF]
FePbZr2
Imm2
44
orthorhombic
mm2
9,130.914307
false
[CIF] data_KCaMnZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27401209 _cell_length_b 5.27401209 _cell_length_c 5.27401209 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCaMnZn _chemical_formula_sum 'K1 Ca1 Mn1 Zn1' _cell_volume 103.73095213 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.86464486 1.86464486 1.86464486 1 K K1 1 0.00000000 -0.00000000 0.00000000 1 Mn Mn2 1 5.59393457 5.59393457 5.59393457 1 Zn Zn3 1 3.72928971 3.72928971 3.72928971 1 [/CIF]
CaKMnZn
F-43m
216
cubic
-43m
3,193.53237
false
[CIF] data_NdGa3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.46157433 _cell_length_b 6.46157433 _cell_length_c 4.61568500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdGa3 _chemical_formula_sum 'Nd2 Ga6' _cell_volume 166.89506062 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 -0.00000000 3.73059168 1.15392125 1 Nd Nd1 1 3.23078717 1.86529584 3.46176375 1 Ga Ga2 1 -0.00000000 1.60400520 3.46176375 1 Ga Ga3 1 -1.84167792 4.79388492 3.46176375 1 Ga Ga4 1 1.84167792 4.79388492 3.46176375 1 Ga Ga5 1 3.23078717 3.99188232 1.15392125 1 Ga Ga6 1 5.07246508 0.80200260 1.15392125 1 Ga Ga7 1 1.38910925 0.80200260 1.15392125 1 [/CIF]
Ga6Nd2
P6_3/mmc
194
hexagonal
6/mmm
7,032.595809
false
[CIF] data_NaY2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16978276 _cell_length_b 3.16978276 _cell_length_c 10.48713365 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaY2Re _chemical_formula_sum 'Na1 Y2 Re1' _cell_volume 105.36971388 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.69920656 1 Re Re1 1 1.58489138 1.58489138 8.02180118 1 Y Y2 1 0.00000000 0.00000000 9.92475953 1 Y Y3 1 1.58489138 1.58489138 2.57206685 1 [/CIF]
NaReY2
P4mm
99
tetragonal
4mm
6,098.931644
false
[CIF] data_Ta3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81429259 _cell_length_b 5.46170843 _cell_length_c 5.29378840 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3Rh _chemical_formula_sum 'Ta6 Rh2' _cell_volume 139.19626140 _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 Rh Rh0 1 0.00000000 0.00000000 1.84165451 1 Rh Rh1 1 2.40714629 2.73085421 3.45213389 1 Ta Ta2 1 2.40714629 0.00000000 3.26934843 1 Ta Ta3 1 0.00000000 1.35059251 4.58568983 1 Ta Ta4 1 2.40714629 1.38026171 0.70809857 1 Ta Ta5 1 0.00000000 2.73085421 2.02443997 1 Ta Ta6 1 0.00000000 4.11111592 4.58568983 1 Ta Ta7 1 2.40714629 4.08144672 0.70809857 1 [/CIF]
Rh2Ta6
Pmmn
59
orthorhombic
mmm
15,406.903366
false
[CIF] data_MnV2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41241672 _cell_length_b 4.41241672 _cell_length_c 2.83926350 _cell_angle_alpha 99.27474936 _cell_angle_beta 99.27474936 _cell_angle_gamma 104.45548933 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV2Cl _chemical_formula_sum 'Mn1 V2 Cl1' _cell_volume 51.64256938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 2.70271273 0.00000000 0.00000000 1 V V2 1 0.97781943 -1.74390117 1.36960741 1 V V3 1 0.97781943 1.74390117 1.36960741 1 [/CIF]
ClMnV2
C2/m
12
monoclinic
2/m
6,182.468593
false
[CIF] data_LiHfVPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54141466 _cell_length_b 4.54141466 _cell_length_c 4.54141466 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHfVPd _chemical_formula_sum 'Li1 Hf1 V1 Pd1' _cell_volume 66.23056713 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.60563255 1.60563255 1.60563255 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 3.21126510 3.21126510 3.21126510 1 V V3 1 4.81689765 4.81689765 4.81689765 1 [/CIF]
HfLiPdV
F-43m
216
cubic
-43m
8,594.526102
false
[CIF] data_HfZrNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96350355 _cell_length_b 4.81536596 _cell_length_c 5.69560370 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.03190928 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrNb2 _chemical_formula_sum 'Hf1 Zr1 Nb2' _cell_volume 80.27051760 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.03469101 0.00000000 2.81249214 1 Nb Nb1 1 -0.01156205 2.40768298 4.17432227 1 Nb Nb2 1 2.08094407 2.40768298 1.45066202 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfNb2Zr
P2/m
10
monoclinic
2/m
9,423.384868
false
[CIF] data_LiPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27366534 _cell_length_b 4.27366534 _cell_length_c 2.68959225 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiPtRh _chemical_formula_sum 'Li1 Pt1 Rh1' _cell_volume 42.54201902 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00238446 1 Pt Pt1 1 2.13683267 1.23370092 0.73939301 1 Rh Rh2 1 0.00000000 2.46740183 1.94781478 1 [/CIF]
LiPtRh
P3m1
156
trigonal
3m
11,902.326675
false
[CIF] data_BaB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.37058175 _cell_length_b 8.37058175 _cell_length_c 3.28821402 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.96660203 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaB _chemical_formula_sum 'Ba2 B2' _cell_volume 111.81471856 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 2.09818812 -0.14567858 0.82205350 1 B B1 1 2.09818812 0.14567858 2.46616052 1 Ba Ba2 1 2.09818812 -6.14689057 0.82205350 1 Ba Ba3 1 2.09818812 6.14689057 2.46616052 1 [/CIF]
B2Ba2
Cmcm
63
orthorhombic
mmm
4,399.938388
false
[CIF] data_Sr2Ge2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.98724452 _cell_length_b 7.98724452 _cell_length_c 4.55367400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.11342220 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Ge2Pb _chemical_formula_sum 'Sr2 Ge2 Pb1' _cell_volume 149.12868680 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 2.12687900 2.02540095 2.27683700 1 Sr Sr1 1 2.12687900 -2.02540095 2.27683700 1 Ge Ge2 1 2.12687900 4.56810378 0.00000000 1 Ge Ge3 1 2.12687900 -4.56810378 0.00000000 1 Pb Pb4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ge2PbSr2
Cmmm
65
orthorhombic
mmm
5,876.130844
false
[CIF] data_FeAuBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92208221 _cell_length_b 4.92208221 _cell_length_c 4.92208221 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeAuBr2 _chemical_formula_sum 'Fe1 Au1 Br2' _cell_volume 84.32019268 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.48043770 3.48043770 3.48043770 1 Br Br1 1 5.22065656 5.22065656 5.22065656 1 Br Br2 1 1.74021885 1.74021885 1.74021885 1 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuBr2Fe
Fm-3m
225
cubic
m-3m
8,126.175401
false
[CIF] data_ScS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06186100 _cell_length_b 6.06186100 _cell_length_c 3.77136700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScS2 _chemical_formula_sum 'Sc2 S4' _cell_volume 138.58325061 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.00000000 0.00000000 1 Sc Sc1 1 3.03093050 3.03093050 1.88568350 1 S S2 1 1.79921490 1.79921490 0.00000000 1 S S3 1 4.26264610 4.26264610 0.00000000 1 S S4 1 1.23171560 4.83014540 1.88568350 1 S S5 1 4.83014540 1.23171560 1.88568350 1 [/CIF]
S4Sc2
P4_2/mnm
136
tetragonal
4/mmm
2,614.1892
false
[CIF] data_ZrCrFeAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54020078 _cell_length_b 4.54020078 _cell_length_c 4.54020078 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCrFeAu _chemical_formula_sum 'Zr1 Cr1 Fe1 Au1' _cell_volume 66.17747296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.81561014 4.81561014 4.81561014 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Fe Fe2 1 1.60520338 1.60520338 1.60520338 1 Zr Zr3 1 3.21040676 3.21040676 3.21040676 1 [/CIF]
AuCrFeZr
F-43m
216
cubic
-43m
9,937.309912
false
[CIF] data_ThGeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.03060851 _cell_length_b 9.03060851 _cell_length_c 9.03060851 _cell_angle_alpha 154.61340371 _cell_angle_beta 154.61340371 _cell_angle_gamma 36.20864158 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThGeS _chemical_formula_sum 'Th2 Ge2 S2' _cell_volume 135.19064302 _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 S S0 1 0.00000000 0.00000000 11.79458785 1 S S1 1 -0.00000000 0.00000000 5.37245985 1 Ge Ge2 1 1.98431453 0.00000000 -0.00000000 1 Ge Ge3 1 0.00000000 1.98431453 -0.00000000 1 Th Th4 1 0.00000000 0.00000000 14.75624538 1 Th Th5 1 -0.00000000 0.00000000 2.41080233 1 [/CIF]
Ge2S2Th2
I4/mmm
139
tetragonal
4/mmm
8,272.392143
false
[CIF] data_AlCu2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39531090 _cell_length_b 4.39531090 _cell_length_c 7.27799630 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 132.80857571 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCu2Ni _chemical_formula_sum 'Al2 Cu4 Ni2' _cell_volume 103.14947564 _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 1.75935704 2.16630296 5.45849723 1 Al Al1 1 1.75935704 -2.16630296 1.81949907 1 Cu Cu2 1 1.75935704 2.93104818 0.49032538 1 Cu Cu3 1 1.75935704 -2.93104818 4.12932353 1 Cu Cu4 1 1.75935704 2.93104818 3.14867277 1 Cu Cu5 1 1.75935704 -2.93104818 6.78767092 1 Ni Ni6 1 1.75935704 0.30397781 1.81949907 1 Ni Ni7 1 1.75935704 -0.30397781 5.45849723 1 [/CIF]
Al2Cu4Ni2
Cmcm
63
orthorhombic
mmm
6,850.404453
false
[CIF] data_CdRuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83401194 _cell_length_b 2.83401194 _cell_length_c 8.07567708 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdRuPt2 _chemical_formula_sum 'Cd1 Ru1 Pt2' _cell_volume 64.86079924 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 1.41700597 1.41700597 6.03119191 1 Pt Pt1 1 0.00000000 0.00000000 0.09373188 1 Pt Pt2 1 1.41700597 1.41700597 2.10916213 1 Ru Ru3 1 0.00000000 0.00000000 3.87942969 1 [/CIF]
CdPt2Ru
P4mm
99
tetragonal
4mm
15,454.369339
false
[CIF] data_Cs4FeSbCl12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.40051800 _cell_length_b 7.40051800 _cell_length_c 10.60847200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4FeSbCl12 _chemical_formula_sum 'Cs4 Fe1 Sb1 Cl12' _cell_volume 581.00125836 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 3.70025900 0.00000000 8.03556746 1 Cs Cs1 1 0.00000000 3.70025900 2.57290454 1 Cs Cs2 1 3.70025900 0.00000000 2.57290454 1 Cs Cs3 1 0.00000000 3.70025900 8.03556746 1 Fe Fe4 1 0.00000000 0.00000000 0.00000000 1 Sb Sb5 1 3.70025900 3.70025900 5.30423600 1 Cl Cl6 1 0.00000000 0.00000000 8.33477941 1 Cl Cl7 1 3.70025900 3.70025900 2.75383203 1 Cl Cl8 1 5.49034810 5.49034810 5.30423600 1 Cl Cl9 1 1.61201043 1.61201043 0.00000000 1 Cl Cl10 1 5.49034810 1.91016990 5.30423600 1 Cl Cl11 1 1.61201043 5.78850757 0.00000000 1 Cl Cl12 1 0.00000000 0.00000000 2.27369259 1 Cl Cl13 1 3.70025900 3.70025900 7.85463997 1 Cl Cl14 1 1.91016990 1.91016990 5.30423600 1 Cl Cl15 1 5.78850757 5.78850757 0.00000000 1 Cl Cl16 1 1.91016990 5.49034810 5.30423600 1 Cl Cl17 1 5.78850757 1.61201043 0.00000000 1 [/CIF]
Cl12Cs4FeSb
P4/mmm
123
tetragonal
4/mmm
3,242.939481
false
[CIF] data_Ga2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30886047 _cell_length_b 4.30886047 _cell_length_c 4.30886047 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2Mo _chemical_formula_sum 'Ga2 Mo1' _cell_volume 56.56819171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.57023669 4.57023669 4.57023669 1 Ga Ga1 1 1.52341223 1.52341223 1.52341223 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga2Mo
Fm-3m
225
cubic
m-3m
6,910.259064
false
[CIF] data_RuO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72699326 _cell_length_b 2.72699326 _cell_length_c 2.72699326 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuO _chemical_formula_sum 'Ru1 O1' _cell_volume 20.27926424 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Ru Ru1 1 1.36349663 1.36349663 1.36349663 1 [/CIF]
ORu
Pm-3m
221
cubic
m-3m
9,586.453519
false
[CIF] data_GaFe2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76760211 _cell_length_b 4.76760211 _cell_length_c 4.76760211 _cell_angle_alpha 135.29503680 _cell_angle_beta 135.29503680 _cell_angle_gamma 65.07212307 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaFe2Rh _chemical_formula_sum 'Ga1 Fe2 Rh1' _cell_volume 52.85371425 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.81313563 2.00967089 1 Fe Fe1 1 1.81313563 0.00000000 2.00967089 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.00000000 -0.00000000 4.01934177 1 [/CIF]
Fe2GaRh
I4/mmm
139
tetragonal
4/mmm
8,932.616815
false
[CIF] data_YInCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34985883 _cell_length_b 5.34985883 _cell_length_c 5.34985883 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YInCl3 _chemical_formula_sum 'Y1 In1 Cl3' _cell_volume 153.11825340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Cl Cl1 1 0.00000000 2.67492942 0.00000000 1 Cl Cl2 1 0.00000000 0.00000000 2.67492942 1 Cl Cl3 1 2.67492942 0.00000000 0.00000000 1 In In4 1 2.67492942 2.67492942 2.67492942 1 [/CIF]
Cl3InY
Pm-3m
221
cubic
m-3m
3,362.791012
false
[CIF] data_CaCrF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29871631 _cell_length_b 4.29871631 _cell_length_c 4.29871631 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCrF3 _chemical_formula_sum 'Ca1 Cr1 F3' _cell_volume 79.43581497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Cr Cr1 1 2.14935815 2.14935815 2.14935815 1 F F2 1 0.00000000 2.14935815 2.14935815 1 F F3 1 2.14935815 0.00000000 2.14935815 1 F F4 1 2.14935815 2.14935815 0.00000000 1 [/CIF]
CaCrF3
Pm-3m
221
cubic
m-3m
3,116.16885
false
[CIF] data_ErTa2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74580099 _cell_length_b 4.74580099 _cell_length_c 4.74580099 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErTa2Ga _chemical_formula_sum 'Er1 Ta2 Ga1' _cell_volume 75.58116306 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 3.35578806 3.35578806 3.35578806 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 1.67789403 1.67789403 1.67789403 1 Ta Ta3 1 5.03368210 5.03368210 5.03368210 1 [/CIF]
ErGaTa2
Fm-3m
225
cubic
m-3m
13,157.510103
false
[CIF] data_Hf2VSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71253901 _cell_length_b 4.71253901 _cell_length_c 4.71253901 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2VSe _chemical_formula_sum 'Hf2 V1 Se1' _cell_volume 74.00309387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 4.99840244 4.99840244 4.99840243 1 Hf Hf1 1 3.33226829 3.33226829 3.33226829 1 Se Se2 1 1.66613415 1.66613415 1.66613415 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hf2SeV
F-43m
216
cubic
-43m
10,925.026364
false
[CIF] data_MnAl2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76005453 _cell_length_b 2.76005453 _cell_length_c 7.36258963 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAl2Si _chemical_formula_sum 'Mn1 Al2 Si1' _cell_volume 56.08747904 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.38002727 1.38002727 7.25794065 1 Al Al1 1 0.00000000 0.00000000 2.15454030 1 Mn Mn2 1 1.38002727 1.38002727 3.81379397 1 Si Si3 1 0.00000000 0.00000000 5.18019916 1 [/CIF]
Al2MnSi
P4mm
99
tetragonal
4mm
4,056.019577
false
[CIF] data_Nb2SnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25334577 _cell_length_b 5.25334577 _cell_length_c 5.25334577 _cell_angle_alpha 134.61105939 _cell_angle_beta 134.61105939 _cell_angle_gamma 66.13512975 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2SnPt _chemical_formula_sum 'Nb2 Sn1 Pt1' _cell_volume 72.34176004 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.02683013 2.20122471 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 2.02683013 0.00000000 2.20122472 1 Sn Sn3 1 0.00000000 0.00000000 4.40244943 1 [/CIF]
Nb2PtSn
I-4m2
119
tetragonal
-42m
11,468.017123
false
[CIF] data_VCrGaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29981605 _cell_length_b 4.29981605 _cell_length_c 4.29981605 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCrGaMo _chemical_formula_sum 'V1 Cr1 Ga1 Mo1' _cell_volume 56.21272423 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.52021454 1.52021454 1.52021454 1 Ga Ga1 1 4.56064363 4.56064363 4.56064363 1 Mo Mo2 1 3.04042909 3.04042909 3.04042909 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrGaMoV
F-43m
216
cubic
-43m
7,935.125126
false
[CIF] data_LiVBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37353673 _cell_length_b 4.37353673 _cell_length_c 4.37353673 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVBi _chemical_formula_sum 'Li1 V1 Bi1' _cell_volume 59.15389375 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.63883622 4.63883622 4.63883622 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 1.54627874 1.54627874 1.54627874 1 [/CIF]
BiLiV
F-43m
216
cubic
-43m
7,491.244326
false
[CIF] data_LaBeTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84573387 _cell_length_b 3.84573387 _cell_length_c 7.24792295 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 95.61183309 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBeTe2 _chemical_formula_sum 'La1 Be1 Te2' _cell_volume 106.68062305 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 0.00000000 0.00000000 3.62396148 1 Te Te2 1 2.58296442 0.00000000 5.56709396 1 Te Te3 1 2.58296442 0.00000000 1.68082899 1 [/CIF]
BeLaTe2
Cmmm
65
orthorhombic
mmm
6,274.734722
false
[CIF] data_CdBiSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77277229 _cell_length_b 4.77277229 _cell_length_c 4.93348391 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdBiSb2 _chemical_formula_sum 'Cd1 Bi1 Sb2' _cell_volume 112.38158301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.38638614 2.38638614 0.00000000 1 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 0.00000000 2.38638614 2.46674195 1 Sb Sb3 1 2.38638614 0.00000000 2.46674195 1 [/CIF]
BiCdSb2
P4/mmm
123
tetragonal
4/mmm
8,347.074527
false
[CIF] data_LaTlIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47066438 _cell_length_b 5.23722372 _cell_length_c 6.34894090 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.98151161 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTlIn2 _chemical_formula_sum 'La1 Tl1 In2' _cell_volume 115.12392714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.85625104 0.00000000 6.29582058 1 In In1 1 3.01524260 2.61861186 1.61600446 1 La La2 1 1.43688109 0.00000000 3.07858001 1 Tl Tl3 1 0.26619623 2.61861186 4.84363945 1 [/CIF]
In2LaTl
Pm
6
monoclinic
m
8,263.824788
false
[CIF] data_ZrGeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61913650 _cell_length_b 4.61913650 _cell_length_c 4.61913650 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGeBr _chemical_formula_sum 'Zr1 Ge1 Br1' _cell_volume 69.68950664 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.63311137 1.63311137 1.63311137 1 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 3.26622274 3.26622274 3.26622274 1 [/CIF]
BrGeZr
F-43m
216
cubic
-43m
5,808.425209
false
[CIF] data_CrPt2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58622071 _cell_length_b 4.58622071 _cell_length_c 4.58622071 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrPt2Pb _chemical_formula_sum 'Cr1 Pt2 Pb1' _cell_volume 68.21028366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 3.24294776 3.24294776 3.24294776 1 Pt Pt2 1 4.86442165 4.86442165 4.86442165 1 Pt Pt3 1 1.62147388 1.62147388 1.62147388 1 [/CIF]
CrPbPt2
Fm-3m
225
cubic
m-3m
15,808.385462
false
[CIF] data_BaAlPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36295276 _cell_length_b 5.36295276 _cell_length_c 5.36295276 _cell_angle_alpha 134.37089672 _cell_angle_beta 111.86377340 _cell_angle_gamma 85.88828429 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAlPd2 _chemical_formula_sum 'Ba1 Al1 Pd2' _cell_volume 98.10053638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ba Ba1 1 0.00000000 0.00000000 3.92577922 1 Pd Pd2 1 2.07948334 -0.00000000 1.40629538 1 Pd Pd3 1 0.00000000 3.00420852 2.51948384 1 [/CIF]
AlBaPd2
Immm
71
orthorhombic
mmm
6,383.959817
false
[CIF] data_CoTcAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07578617 _cell_length_b 4.07578617 _cell_length_c 4.07578617 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoTcAu _chemical_formula_sum 'Co1 Tc1 Au1' _cell_volume 47.87614530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.44100802 1.44100802 1.44100802 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 4.32302406 4.32302406 4.32302406 1 [/CIF]
AuCoTc
F-43m
216
cubic
-43m
12,306.111124
false
[CIF] data_ZrPRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74549264 _cell_length_b 5.68548784 _cell_length_c 2.99557163 _cell_angle_alpha 75.91841475 _cell_angle_beta 73.70306231 _cell_angle_gamma 30.37852294 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrPRh _chemical_formula_sum 'Zr1 P1 Rh1' _cell_volume 47.49689106 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.03562468 2.19765365 0.18088397 1 Rh Rh1 1 2.03562468 2.19765365 6.78322476 1 Zr Zr2 1 2.03562468 2.19765365 3.65304797 1 [/CIF]
PRhZr
Fmm2
42
orthorhombic
mm2
7,869.836366
false
[CIF] data_Sm2HoEr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67024795 _cell_length_b 5.67024795 _cell_length_c 5.67024795 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2HoEr _chemical_formula_sum 'Sm2 Ho1 Er1' _cell_volume 128.91134918 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 4.00947078 4.00947078 4.00947078 1 Ho Ho1 1 0.00000000 0.00000000 0.00000000 1 Sm Sm2 1 2.00473539 2.00473539 2.00473539 1 Sm Sm3 1 6.01420617 6.01420617 6.01420617 1 [/CIF]
ErHoSm2
Fm-3m
225
cubic
m-3m
8,152.661951
false
[CIF] data_Fe5O7F3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65662800 _cell_length_b 4.65677700 _cell_length_c 15.91422520 _cell_angle_alpha 90.00000000 _cell_angle_beta 106.96852465 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe5O7F3 _chemical_formula_sum 'Fe10 O14 F6' _cell_volume 330.07426960 _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 4.63618871 1.16825030 0.01000046 1 Fe Fe1 1 0.12992622 1.09851972 3.13085994 1 Fe Fe2 1 0.09658393 1.07294936 6.08315760 1 Fe Fe3 1 -0.15465054 1.25536929 9.03641421 1 Fe Fe4 1 -0.04753859 1.08207664 12.16546281 1 Fe Fe5 1 2.16760346 3.40140771 1.42571271 1 Fe Fe6 1 2.31393471 3.48852670 7.62070196 1 Fe Fe7 1 2.27471541 3.57470036 4.55476131 1 Fe Fe8 1 -2.19232778 3.55825728 10.74156144 1 Fe Fe9 1 -2.22567007 3.58382764 13.69385910 1 O O10 1 -0.87081989 0.22602599 4.59939046 1 O O11 1 -0.92440832 0.23996372 7.56448932 1 O O12 1 -0.88294206 0.34263168 10.60429483 1 O O13 1 -0.84553964 0.30515860 13.75696704 1 O O14 1 -1.42215959 2.57280410 15.20271112 1 O O15 1 -1.48688774 2.67237996 9.11927953 1 O O16 1 -1.36618940 2.60691499 12.23455275 1 O O17 1 -3.24666232 4.41681328 15.17519082 1 O O18 1 1.43931194 4.31414532 2.99359333 1 O O19 1 1.47671436 4.35161840 6.14626554 1 O O20 1 -3.19307389 4.43075101 12.21009196 1 O O21 1 0.83536626 1.98439704 1.50857803 1 O O22 1 0.90009441 2.08397290 7.59200962 1 O O23 1 0.95606460 2.04986201 4.62385125 1 F F24 1 3.70222346 0.18809654 1.56060479 1 F F25 1 3.24439814 2.51920459 3.01727783 1 F F26 1 -1.38897532 2.54797416 6.07507504 1 F F27 1 1.37996946 4.46868046 9.17130629 1 F F28 1 -3.71122932 2.10880284 13.68577654 1 F F29 1 0.92214414 2.13757241 10.62797933 1 [/CIF]
F6Fe10O14
Pc
7
monoclinic
m
4,509.774089
false
[CIF] data_BaReHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39647237 _cell_length_b 5.39647237 _cell_length_c 5.39647237 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaReHg2 _chemical_formula_sum 'Ba1 Re1 Hg2' _cell_volume 111.12579386 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Hg Hg1 1 3.81588221 3.81588221 3.81588221 1 Hg Hg2 1 1.90794110 1.90794110 1.90794111 1 Re Re3 1 5.72382331 5.72382331 5.72382331 1 [/CIF]
BaHg2Re
F-43m
216
cubic
-43m
10,829.312145
false