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_ScZnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43056656 _cell_length_b 4.43056656 _cell_length_c 4.43056656 _cell_angle_alpha 121.50028617 _cell_angle_beta 121.50028617 _cell_angle_gamma 87.42049509 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnRh2 _chemical_formula_sum 'Sc1 Zn1 Rh2' _cell_volume 60.03754439 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.16485928 1.60130327 1 Rh Rh1 1 2.16485928 -0.00000000 1.60130327 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 0.00000000 0.00000000 3.20260654 1 [/CIF]
Rh2ScZn
I4/mmm
139
tetragonal
4/mmm
8,744.100104
false
[CIF] data_InSi2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86537317 _cell_length_b 4.63690016 _cell_length_c 4.69166530 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.49752382 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InSi2Ag _chemical_formula_sum 'In1 Si2 Ag1' _cell_volume 84.08718651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 1.91231697 0.00000000 2.34574421 1 Si Si2 1 0.94774073 2.31845008 3.94493140 1 Si Si3 1 2.87689321 2.31845008 0.74655702 1 [/CIF]
AgInSi2
P2/m
10
monoclinic
2/m
5,506.823261
false
[CIF] data_HgTe2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64541433 _cell_length_b 4.64541433 _cell_length_c 8.15139270 _cell_angle_alpha 91.17083278 _cell_angle_beta 91.17083278 _cell_angle_gamma 42.07252106 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgTe2Cl _chemical_formula_sum 'Hg1 Te2 Cl1' _cell_volume 117.84122543 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 3.99981260 0.00000000 4.18924221 1 Hg Hg1 1 6.23781266 0.00000000 5.99375498 1 Te Te2 1 0.27641948 0.00000000 0.00938489 1 Te Te3 1 2.22571383 0.00000000 2.03177650 1 [/CIF]
ClHgTe2
Cm
8
monoclinic
m
6,922.26502
false
[CIF] data_SrFe2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34093402 _cell_length_b 4.34093402 _cell_length_c 4.34093402 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrFe2P _chemical_formula_sum 'Sr1 Fe2 P1' _cell_volume 57.84083525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.53475194 1.53475194 1.53475194 1 Fe Fe1 1 4.60425582 4.60425582 4.60425582 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Sr Sr3 1 3.06950388 3.06950388 3.06950388 1 [/CIF]
Fe2PSr
Fm-3m
225
cubic
m-3m
6,611.162885
false
[CIF] data_TaRhAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27513595 _cell_length_b 3.27513595 _cell_length_c 6.46015740 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRhAu2 _chemical_formula_sum 'Ta1 Rh1 Au2' _cell_volume 69.29497843 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 0.00000000 6.42957088 1 Au Au1 1 1.63756798 1.63756798 1.67158046 1 Rh Rh2 1 0.00000000 0.00000000 3.40086543 1 Ta Ta3 1 1.63756798 1.63756798 4.64837680 1 [/CIF]
Au2RhTa
P4mm
99
tetragonal
4mm
16,242.028175
false
[CIF] data_NdTaO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65564647 _cell_length_b 6.65564647 _cell_length_c 5.11831973 _cell_angle_alpha 110.08307450 _cell_angle_beta 110.08307450 _cell_angle_gamma 115.19854836 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdTaO4 _chemical_formula_sum 'Nd2 Ta2 O8' _cell_volume 157.49223013 _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 2.74634805 1.48388473 0.98230849 1 Nd Nd1 1 1.10635434 -1.48388473 2.94692546 1 O O2 1 4.12076682 -3.28819835 0.63251445 1 O O3 1 1.37192928 -3.28819835 1.33210253 1 O O4 1 2.83507057 0.34941480 3.12411941 1 O O5 1 -0.62236188 0.34941480 2.76973151 1 O O6 1 4.47506427 -0.34941480 1.15950244 1 O O7 1 1.01763183 -0.34941480 0.80511454 1 O O8 1 2.48077312 3.28819835 2.59713142 1 O O9 1 -0.26806443 3.28819835 3.29671950 1 Ta Ta10 1 2.74634805 -4.51262826 0.98230849 1 Ta Ta11 1 1.10635434 4.51262826 2.94692546 1 [/CIF]
Nd2O8Ta2
C2/c
15
monoclinic
2/m
8,206.893943
false
[CIF] data_Ca2AgTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42086108 _cell_length_b 5.42086108 _cell_length_c 5.42086108 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2AgTe _chemical_formula_sum 'Ca2 Ag1 Te1' _cell_volume 112.63927220 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 5.74969145 5.74969145 5.74969145 1 Ca Ca2 1 1.91656382 1.91656382 1.91656382 1 Te Te3 1 3.83312763 3.83312763 3.83312763 1 [/CIF]
AgCa2Te
Fm-3m
225
cubic
m-3m
4,652.962543
false
[CIF] data_AsOs2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49622942 _cell_length_b 4.49622942 _cell_length_c 4.49622942 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsOs2Se _chemical_formula_sum 'As1 Os2 Se1' _cell_volume 64.27326914 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 3.17931431 3.17931431 3.17931431 1 Os Os2 1 1.58965715 1.58965715 1.58965715 1 Se Se3 1 4.76897146 4.76897146 4.76897146 1 [/CIF]
AsOs2Se
F-43m
216
cubic
-43m
13,805.040782
false
[CIF] data_Cd3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19947321 _cell_length_b 4.19947321 _cell_length_c 4.19947321 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd3Ru _chemical_formula_sum 'Cd3 Ru1' _cell_volume 74.06012577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.09973661 2.09973661 0.00000000 1 Cd Cd1 1 2.09973661 0.00000000 2.09973661 1 Cd Cd2 1 0.00000000 2.09973661 2.09973661 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd3Ru
Pm-3m
221
cubic
m-3m
9,827.410458
false
[CIF] data_BaPdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22858711 _cell_length_b 5.22858711 _cell_length_c 5.22858711 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPdAu _chemical_formula_sum 'Ba1 Pd1 Au1' _cell_volume 101.07367234 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.69716940 3.69716940 3.69716940 1 Ba Ba1 1 5.54575410 5.54575410 5.54575410 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuBaPd
F-43m
216
cubic
-43m
7,240.481933
false
[CIF] data_Li2SbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86999575 _cell_length_b 3.86999575 _cell_length_c 4.22205323 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SbRh _chemical_formula_sum 'Li2 Sb1 Rh1' _cell_volume 63.23312997 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.93499787 0.00000000 2.11102662 1 Li Li1 1 0.00000000 1.93499787 2.11102662 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 1.93499787 1.93499787 0.00000000 1 [/CIF]
Li2RhSb
P4/mmm
123
tetragonal
4/mmm
6,264.963669
false
[CIF] data_CaTcHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.30841814 _cell_length_b 7.30841814 _cell_length_c 7.30841814 _cell_angle_alpha 156.51450231 _cell_angle_beta 156.51450231 _cell_angle_gamma 33.45469942 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTcHg _chemical_formula_sum 'Ca1 Tc1 Hg1' _cell_volume 61.93810673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.07406725 1 Hg Hg1 1 0.00000000 -0.00000000 4.53165073 1 Tc Tc2 1 -0.00000000 0.00000000 9.39261003 1 [/CIF]
CaHgTc
I4mm
107
tetragonal
4mm
9,103.866019
false
[CIF] data_NaYAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14255549 _cell_length_b 4.14255549 _cell_length_c 5.87295907 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaYAs2 _chemical_formula_sum 'Na1 Y1 As2' _cell_volume 100.78447626 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.93647954 1 As As1 1 2.07127775 2.07127775 0.00000000 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 2.07127775 2.07127775 2.93647954 1 [/CIF]
As2NaY
P4/mmm
123
tetragonal
4/mmm
4,312.445238
false
[CIF] data_HgGe2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44687938 _cell_length_b 3.44687938 _cell_length_c 6.81907006 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgGe2As _chemical_formula_sum 'Hg1 Ge2 As1' _cell_volume 81.01721768 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 1.72343969 1.72343969 1.39890836 1 Ge Ge2 1 1.72343969 1.72343969 5.42016170 1 Hg Hg3 1 0.00000000 0.00000000 3.40953503 1 [/CIF]
AsGe2Hg
P4/mmm
123
tetragonal
4/mmm
8,624.597471
false
[CIF] data_RePdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19759359 _cell_length_b 4.19759359 _cell_length_c 4.19759359 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RePdRu _chemical_formula_sum 'Re1 Pd1 Ru1' _cell_volume 52.29813059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 2.96814689 2.96814689 2.96814689 1 Re Re1 1 1.48407344 1.48407344 1.48407344 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PdReRu
F-43m
216
cubic
-43m
12,500.432453
false
[CIF] data_HfNbSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17355975 _cell_length_b 6.93664730 _cell_length_c 3.16892739 _cell_angle_alpha 81.23503856 _cell_angle_beta 72.87831322 _cell_angle_gamma 25.88664822 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbSb _chemical_formula_sum 'Hf1 Nb1 Sb1' _cell_volume 63.35811156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.83019358 2.58698517 13.34803348 1 Nb Nb1 1 1.83019358 2.58698517 4.43966395 1 Sb Sb2 1 1.83019358 2.58698517 8.97570075 1 [/CIF]
HfNbSb
Fmm2
42
orthorhombic
mm2
10,304.15068
false
[CIF] data_LaGe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05191568 _cell_length_b 4.24964949 _cell_length_c 6.57538959 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.86240370 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaGe2W _chemical_formula_sum 'La1 Ge2 W1' _cell_volume 83.45875576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.07367993 2.12482475 4.52125448 1 Ge Ge1 1 1.77394496 2.12482475 1.91371162 1 La La2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 0.85013251 0.00000000 3.21748305 1 [/CIF]
Ge2LaW
P2/m
10
monoclinic
2/m
9,312.079602
false
[CIF] data_BeIrOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22537638 _cell_length_b 4.22537638 _cell_length_c 4.22537638 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeIrOsRu _chemical_formula_sum 'Be1 Ir1 Os1 Ru1' _cell_volume 53.34346253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.48168844 4.48168844 4.48168844 1 Os Os2 1 1.49389615 1.49389615 1.49389615 1 Ru Ru3 1 2.98779229 2.98779229 2.98779229 1 [/CIF]
BeIrOsRu
F-43m
216
cubic
-43m
15,332.03713
false
[CIF] data_VNiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02635392 _cell_length_b 4.02635392 _cell_length_c 4.02635392 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VNiPd _chemical_formula_sum 'V1 Ni1 Pd1' _cell_volume 46.15522191 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.42353108 1.42353108 1.42353108 1 Pd Pd1 1 4.27059324 4.27059324 4.27059324 1 V V2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
NiPdV
F-43m
216
cubic
-43m
7,773.066344
false
[CIF] data_In3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33403374 _cell_length_b 5.33403374 _cell_length_c 5.68275088 _cell_angle_alpha 105.48297555 _cell_angle_beta 105.48297555 _cell_angle_gamma 39.09123249 _symmetry_Int_Tables_number 1 _chemical_formula_structural In3Au _chemical_formula_sum 'In3 Au1' _cell_volume 97.77561842 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.22176979 -0.00000000 2.72498851 1 In In1 1 0.00000000 0.00000000 0.00000000 1 In In2 1 7.28723269 -0.00000000 1.48199138 1 In In3 1 1.15630689 0.00000000 3.96798564 1 [/CIF]
AuIn3
C2/m
12
monoclinic
2/m
9,195.032676
false
[CIF] data_CrCdTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13076295 _cell_length_b 4.40432962 _cell_length_c 4.41127874 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCdTc2 _chemical_formula_sum 'Cr1 Cd1 Tc2' _cell_volume 60.82673433 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.56538148 0.00000000 2.20563937 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 0.00000000 2.20216481 2.20563937 1 Tc Tc3 1 1.56538148 2.20216481 0.00000000 1 [/CIF]
CdCrTc2
Pmmm
47
orthorhombic
mmm
9,888.409054
false
[CIF] data_CuAgSn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14456148 _cell_length_b 6.14456148 _cell_length_c 6.14456148 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuAgSn4 _chemical_formula_sum 'Cu1 Ag1 Sn4' _cell_volume 164.04299284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.51729164 6.51729164 6.51729164 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 5.43272625 5.43272625 3.25699593 1 Sn Sn3 1 5.43272625 3.25699593 5.43272625 1 Sn Sn4 1 3.25699593 5.43272625 5.43272625 1 Sn Sn5 1 3.25699593 3.25699593 3.25699593 1 [/CIF]
AgCuSn4
F-43m
216
cubic
-43m
6,541.762787
false
[CIF] data_YBeVTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46028968 _cell_length_b 4.46028968 _cell_length_c 4.46028968 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBeVTc _chemical_formula_sum 'Y1 Be1 V1 Tc1' _cell_volume 62.74428854 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 4.73085162 4.73085162 4.73085162 1 V V2 1 1.57695054 1.57695054 1.57695054 1 Y Y3 1 3.15390108 3.15390108 3.15390108 1 [/CIF]
BeTcVY
F-43m
216
cubic
-43m
6,557.165391
false
[CIF] data_MgCo2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14280152 _cell_length_b 4.14280152 _cell_length_c 4.14280152 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCo2As _chemical_formula_sum 'Mg1 Co2 As1' _cell_volume 50.27677173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.92940305 2.92940305 2.92940305 1 Co Co1 1 4.39410458 4.39410458 4.39410458 1 Co Co2 1 1.46470153 1.46470153 1.46470153 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsCo2Mg
Fm-3m
225
cubic
m-3m
7,170.13799
false
[CIF] data_NaFeSn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.18626487 _cell_length_b 6.18626487 _cell_length_c 6.18626487 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaFeSn4 _chemical_formula_sum 'Na1 Fe1 Sn4' _cell_volume 167.40581303 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.56152476 6.56152476 6.56152476 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 5.45971635 5.45971635 3.28898333 1 Sn Sn3 1 5.45971635 3.28898333 5.45971635 1 Sn Sn4 1 3.28898333 5.45971635 5.45971635 1 Sn Sn5 1 3.28898333 3.28898333 3.28898333 1 [/CIF]
FeNaSn4
F-43m
216
cubic
-43m
5,492.035001
false
[CIF] data_SrLiCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59763675 _cell_length_b 4.59763675 _cell_length_c 4.59763675 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiCo2 _chemical_formula_sum 'Sr1 Li1 Co2' _cell_volume 68.72092040 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.87653018 4.87653018 4.87653018 1 Co Co1 1 1.62551006 1.62551006 1.62551006 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Sr Sr3 1 3.25102012 3.25102012 3.25102012 1 [/CIF]
Co2LiSr
Fm-3m
225
cubic
m-3m
5,132.992659
false
[CIF] data_HfAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25360526 _cell_length_b 4.25360526 _cell_length_c 3.16103775 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlNi2 _chemical_formula_sum 'Hf1 Al1 Ni2' _cell_volume 57.19315453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 2.12680263 2.12680263 0.00000000 1 Ni Ni2 1 2.12680263 0.00000000 1.58051888 1 Ni Ni3 1 0.00000000 2.12680263 1.58051888 1 [/CIF]
AlHfNi2
P4/mmm
123
tetragonal
4/mmm
9,373.829589
false
[CIF] data_SbPdSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75561363 _cell_length_b 3.75561363 _cell_length_c 6.61788555 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbPdSe2 _chemical_formula_sum 'Sb1 Pd1 Se2' _cell_volume 93.34285180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.00000000 0.00000000 3.29839876 1 Sb Sb1 1 1.87780682 1.87780682 4.92573761 1 Se Se2 1 0.00000000 0.00000000 6.05726587 1 Se Se3 1 1.87780682 1.87780682 2.26331163 1 [/CIF]
PdSbSe2
P4mm
99
tetragonal
4mm
6,868.752897
false
[CIF] data_V4CuMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91826774 _cell_length_b 4.91826774 _cell_length_c 4.91826774 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V4CuMo _chemical_formula_sum 'V4 Cu1 Mo1' _cell_volume 84.12430771 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 5.21661071 5.21661071 5.21661071 1 V V2 1 2.62498858 2.62498858 2.62498858 1 V V3 1 4.33049236 2.62498858 4.33049236 1 V V4 1 2.62498858 4.33049236 4.33049236 1 V V5 1 4.33049236 4.33049236 2.62498858 1 [/CIF]
CuMoV4
F-43m
216
cubic
-43m
7,170.666413
false
[CIF] data_Li2Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96728366 _cell_length_b 4.96728366 _cell_length_c 3.17837779 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Mg _chemical_formula_sum 'Li2 Mg1' _cell_volume 78.42299787 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.48364183 1.58918889 1 Li Li1 1 2.48364183 0.00000000 1.58918889 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Li2Mg
P4/mmm
123
tetragonal
4/mmm
808.576656
false
[CIF] data_In2TeW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01171934 _cell_length_b 3.01171934 _cell_length_c 10.42770568 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 102.03324492 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2TeW _chemical_formula_sum 'In2 Te1 W1' _cell_volume 92.50570442 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 1.89465728 0.00000000 7.42326365 1 In In1 1 1.89465728 0.00000000 3.00444203 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.00000000 5.21385284 1 [/CIF]
In2TeW
Cmmm
65
orthorhombic
mmm
9,712.674928
false
[CIF] data_NbAsPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83621973 _cell_length_b 4.83621973 _cell_length_c 4.83621973 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAsPd3 _chemical_formula_sum 'Nb1 As1 Pd3' _cell_volume 113.11444616 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.41810986 2.41810986 2.41810986 1 As As1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 2.41810986 0.00000000 2.41810986 1 Pd Pd3 1 2.41810986 2.41810986 0.00000000 1 Pd Pd4 1 0.00000000 2.41810986 2.41810986 1 [/CIF]
AsNbPd3
Pm-3m
221
cubic
m-3m
7,150.53335
false
[CIF] data_Mn2TcPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.65993995 _cell_length_b 3.62062510 _cell_length_c 5.41401617 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.09983559 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2TcPd _chemical_formula_sum 'Mn2 Tc1 Pd1' _cell_volume 52.14039049 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.03479824 1.81031255 5.32031979 1 Mn Mn1 1 1.29962375 0.00000000 4.28001519 1 Pd Pd2 1 2.64361477 1.81031255 2.76014685 1 Tc Tc3 1 1.31825889 0.00000000 1.17453806 1 [/CIF]
Mn2PdTc
Pm
6
monoclinic
m
10,038.392721
false
[CIF] data_PPtF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25760353 _cell_length_b 4.25760353 _cell_length_c 4.25760353 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PPtF3 _chemical_formula_sum 'P1 Pt1 F3' _cell_volume 77.17837885 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy F F0 1 0.00000000 2.12880176 2.12880176 1 F F1 1 2.12880176 0.00000000 2.12880176 1 F F2 1 2.12880176 2.12880176 0.00000000 1 P P3 1 0.00000000 0.00000000 0.00000000 1 Pt Pt4 1 2.12880176 2.12880176 2.12880176 1 [/CIF]
F3PPt
Pm-3m
221
cubic
m-3m
6,090.054291
false
[CIF] data_TbGe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13856285 _cell_length_b 6.13856285 _cell_length_c 6.13856285 _cell_angle_alpha 142.23446916 _cell_angle_beta 119.38337751 _cell_angle_gamma 73.66968058 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbGe5 _chemical_formula_sum 'Tb1 Ge5' _cell_volume 120.94685145 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 -0.00000000 3.09784330 0.00000000 1 Ge Ge1 1 -0.00000000 1.81469728 6.56942128 1 Ge Ge2 1 1.98664041 1.28314603 -1.65631833 1 Ge Ge3 1 -0.00000000 1.81469728 3.25678461 1 Ge Ge4 1 1.98664041 1.28314603 1.65631833 1 Ge Ge5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ge5Tb
Immm
71
orthorhombic
mmm
7,168.51684
false
[CIF] data_BIr2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80467722 _cell_length_b 3.85904346 _cell_length_c 5.11221587 _cell_angle_alpha 90.00000000 _cell_angle_beta 105.80350226 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BIr2W _chemical_formula_sum 'B1 Ir2 W1' _cell_volume 53.23995763 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 0.64431980 1.92952173 1.13349880 1 Ir Ir2 1 0.76810133 1.92952173 3.78548220 1 W W3 1 -0.69612804 0.00000000 2.45949050 1 [/CIF]
BIr2W
P2/m
10
monoclinic
2/m
18,061.495692
false
[CIF] data_Fe2WBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85036457 _cell_length_b 2.85036457 _cell_length_c 8.52700319 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 114.15567066 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2WBr _chemical_formula_sum 'Fe2 W1 Br1' _cell_volume 63.21208767 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.02824705 1 Fe Fe1 1 1.54917090 -0.00000000 8.32004498 1 Fe Fe2 1 0.00000000 0.00000000 6.46804861 1 W W3 1 1.54917090 -0.00000000 4.50116725 1 [/CIF]
BrFe2W
Cmm2
35
orthorhombic
mm2
9,862.3989
false
[CIF] data_PbBrCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17660840 _cell_length_b 7.17660840 _cell_length_c 7.17660840 _cell_angle_alpha 149.61355980 _cell_angle_beta 149.61355980 _cell_angle_gamma 43.50895226 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbBrCl _chemical_formula_sum 'Pb1 Br1 Cl1' _cell_volume 94.31527012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50158687 1 Cl Cl1 1 0.00000000 -0.00000000 3.87504398 1 Pb Pb2 1 -0.00000000 0.00000000 8.95435847 1 [/CIF]
BrClPb
I4mm
107
tetragonal
4mm
5,679.085909
false
[CIF] data_TiAuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05859532 _cell_length_b 4.05859532 _cell_length_c 4.05859532 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAuO3 _chemical_formula_sum 'Ti1 Au1 O3' _cell_volume 66.85397748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.02929766 2.02929766 2.02929766 1 O O1 1 2.02929766 2.02929766 0.00000000 1 O O2 1 2.02929766 0.00000000 2.02929766 1 O O3 1 0.00000000 2.02929766 2.02929766 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuO3Ti
Pm-3m
221
cubic
m-3m
7,273.442968
false
[CIF] data_VWSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16673495 _cell_length_b 3.16673495 _cell_length_c 8.02884098 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 122.15363540 _symmetry_Int_Tables_number 1 _chemical_formula_structural VWSe2 _chemical_formula_sum 'V1 W1 Se2' _cell_volume 68.16585953 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Se Se0 1 1.53154881 0.00000000 6.08492129 1 Se Se1 1 1.53154881 0.00000000 1.94391969 1 V V2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.00000000 4.01442049 1 [/CIF]
Se2VW
Cmmm
65
orthorhombic
mmm
9,566.316435
false
[CIF] data_NaZr2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45445829 _cell_length_b 3.45445829 _cell_length_c 8.05075243 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZr2Mo _chemical_formula_sum 'Na1 Zr2 Mo1' _cell_volume 96.07189968 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.72722914 1.72722914 3.50166543 1 Na Na1 1 0.00000000 0.00000000 5.81330052 1 Zr Zr2 1 1.72722914 1.72722914 0.50398821 1 Zr Zr3 1 0.00000000 0.00000000 2.25717448 1 [/CIF]
MoNaZr2
P4mm
99
tetragonal
4mm
5,209.460541
false
[CIF] data_NaZnRhAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56187611 _cell_length_b 4.56187611 _cell_length_c 4.56187611 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZnRhAu _chemical_formula_sum 'Na1 Zn1 Rh1 Au1' _cell_volume 67.12981669 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61286676 1.61286676 1.61286677 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 3.22573353 3.22573353 3.22573353 1 Zn Zn3 1 4.83860029 4.83860029 4.83860030 1 [/CIF]
AuNaRhZn
F-43m
216
cubic
-43m
9,603.64219
false
[CIF] data_NaLiSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21287100 _cell_length_b 4.27555000 _cell_length_c 7.79148100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLiSe _chemical_formula_sum 'Na4 Li4 Se4' _cell_volume 240.28140935 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 3.49299868 3.20666250 5.31254341 1 Na Na1 1 3.71987232 1.06888750 2.47893759 1 Na Na2 1 7.09943418 3.20666250 6.37467809 1 Na Na3 1 0.11343682 1.06888750 1.41680291 1 Li Li4 1 2.58089508 3.20666250 0.55148103 1 Li Li5 1 4.63197592 1.06888750 7.23999997 1 Li Li6 1 6.18733058 3.20666250 3.34425947 1 Li Li7 1 1.02554042 1.06888750 4.44722153 1 Se Se8 1 5.20491591 3.20666250 0.84483028 1 Se Se9 1 2.00795509 1.06888750 6.94665072 1 Se Se10 1 1.59848041 3.20666250 3.05091022 1 Se Se11 1 5.61439059 1.06888750 4.74057078 1 [/CIF]
Li4Na4Se4
Pnma
62
orthorhombic
mmm
3,010.093488
false
[CIF] data_ScSb2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15230329 _cell_length_b 5.15230329 _cell_length_c 5.15230329 _cell_angle_alpha 125.69207158 _cell_angle_beta 125.69207158 _cell_angle_gamma 80.39483301 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSb2Pd _chemical_formula_sum 'Sc1 Sb2 Pd1' _cell_volume 87.03970427 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.00000000 0.00000000 3.93545874 1 Sb Sb1 1 0.00000000 2.35142443 1.96772937 1 Sb Sb2 1 2.35142443 -0.00000000 1.96772937 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PdSb2Sc
I4/mmm
139
tetragonal
4/mmm
7,533.804194
false
[CIF] data_ZrTi(PbO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19376400 _cell_length_b 5.77536849 _cell_length_c 5.85453653 _cell_angle_alpha 88.52136135 _cell_angle_beta 88.90629516 _cell_angle_gamma 89.29799271 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi(PbO3)2 _chemical_formula_sum 'Zr1 Ti1 Pb2 O6' _cell_volume 141.71713996 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 3.38511700 3.85055001 5.37521502 1 Ti Ti1 1 3.17956319 0.85660715 2.40607749 1 Pb Pb2 1 1.02690397 3.65086387 2.25246247 1 Pb Pb3 1 1.06810620 0.91290676 5.04419840 1 O O4 1 3.50585643 2.36503327 4.01050366 1 O O5 1 3.44007902 5.26033351 1.18759064 1 O O6 1 1.34188310 3.94877319 5.61887962 1 O O7 1 1.35971449 0.97089723 2.60689701 1 O O8 1 3.43298331 2.36665595 1.22588322 1 O O9 1 3.53831562 5.42263088 4.01819845 1 [/CIF]
O6Pb2TiZr
P1
1
triclinic
1
7,610.22415
false
[CIF] data_LaCoIrPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85619132 _cell_length_b 4.85619132 _cell_length_c 4.85619132 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCoIrPb _chemical_formula_sum 'La1 Co1 Ir1 Pb1' _cell_volume 80.97899192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 3.43384581 3.43384581 3.43384581 1 La La2 1 1.71692290 1.71692291 1.71692291 1 Pb Pb3 1 5.15076872 5.15076872 5.15076872 1 [/CIF]
CoIrLaPb
F-43m
216
cubic
-43m
12,247.205615
false
[CIF] data_CrPdSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47485482 _cell_length_b 3.47485482 _cell_length_c 6.47623716 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrPdSe2 _chemical_formula_sum 'Cr1 Pd1 Se2' _cell_volume 78.19807696 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.26230078 1 Pd Pd1 1 1.73742741 1.73742741 4.86576193 1 Se Se2 1 0.00000000 0.00000000 5.71949105 1 Se Se3 1 1.73742741 1.73742741 2.34303914 1 [/CIF]
CrPdSe2
P4mm
99
tetragonal
4mm
6,717.408824
false
[CIF] data_ZrInCuSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94180558 _cell_length_b 4.94180558 _cell_length_c 4.94180558 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInCuSn _chemical_formula_sum 'Zr1 In1 Cu1 Sn1' _cell_volume 85.33790356 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.49438424 3.49438424 3.49438424 1 Sn Sn2 1 1.74719212 1.74719212 1.74719212 1 Zr Zr3 1 5.24157636 5.24157636 5.24157636 1 [/CIF]
CuInSnZr
F-43m
216
cubic
-43m
7,555.657821
false
[CIF] data_NdNiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87152604 _cell_length_b 5.87152604 _cell_length_c 5.87152604 _cell_angle_alpha 55.32486145 _cell_angle_beta 55.32486145 _cell_angle_gamma 55.32486145 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdNiO3 _chemical_formula_sum 'Nd2 Ni2 O6' _cell_volume 127.58401077 _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 0.00000000 1.87750516 1 Nd Nd1 1 -0.00000000 -0.00000000 12.99211149 1 Ni Ni2 1 0.00000000 0.00000000 5.08126989 1 Ni Ni3 1 -0.00000000 0.00000000 9.78834676 1 O O4 1 -0.57904674 1.66882511 6.09713593 1 O O5 1 -1.15572157 -1.33588174 6.09713593 1 O O6 1 1.73476831 -0.33294337 6.09713593 1 O O7 1 -1.73476831 0.33294337 8.77248072 1 O O8 1 1.15572157 1.33588174 8.77248072 1 O O9 1 0.57904674 -1.66882511 8.77248072 1 [/CIF]
Nd2Ni2O6
R-3
148
trigonal
-3
6,531.931885
false
[CIF] data_LaCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26527748 _cell_length_b 4.26527748 _cell_length_c 4.26527748 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCo _chemical_formula_sum 'La1 Co1' _cell_volume 54.86897804 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 4.52400995 4.52400995 4.52400995 1 [/CIF]
CoLa
F-43m
216
cubic
-43m
5,987.332803
false
[CIF] data_Ga2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74203523 _cell_length_b 4.74203523 _cell_length_c 6.80045311 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.28550137 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2O3 _chemical_formula_sum 'Ga4 O6' _cell_volume 84.87960910 _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 Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 1.37513424 -2.26322342 1.70011328 1 Ga Ga2 1 0.00000000 0.00000000 3.40022656 1 Ga Ga3 1 1.37513424 2.26322342 5.10033983 1 O O4 1 1.37513424 1.29707979 0.48082298 1 O O5 1 1.37513424 3.63360963 1.70011328 1 O O6 1 1.37513424 1.29707979 2.91940358 1 O O7 1 1.37513424 -1.29707979 3.88104953 1 O O8 1 1.37513424 -3.63360963 5.10033983 1 O O9 1 1.37513424 -1.29707979 6.31963013 1 [/CIF]
Ga4O6
Cmcm
63
orthorhombic
mmm
7,334.11523
false
[CIF] data_MgZrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24349973 _cell_length_b 3.24349973 _cell_length_c 6.27848410 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrRu2 _chemical_formula_sum 'Mg1 Zr1 Ru2' _cell_volume 66.05147662 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 1.62174987 1.62174987 1.56425336 1 Ru Ru2 1 1.62174987 1.62174987 4.71423074 1 Zr Zr3 1 0.00000000 0.00000000 3.13924205 1 [/CIF]
MgRu2Zr
P4/mmm
123
tetragonal
4/mmm
7,986.222439
false
[CIF] data_Ca3Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08463417 _cell_length_b 5.08463417 _cell_length_c 5.08463417 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Pb _chemical_formula_sum 'Ca3 Pb1' _cell_volume 131.45561312 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.54231708 2.54231708 1 Ca Ca1 1 2.54231708 0.00000000 2.54231708 1 Ca Ca2 1 2.54231708 2.54231708 0.00000000 1 Pb Pb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ca3Pb
Pm-3m
221
cubic
m-3m
4,136.125768
false
[CIF] data_NbBW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75018005 _cell_length_b 4.75018005 _cell_length_c 4.72235771 _cell_angle_alpha 113.41828667 _cell_angle_beta 113.41828667 _cell_angle_gamma 36.98423029 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbBW2 _chemical_formula_sum 'Nb1 B1 W2' _cell_volume 58.20297881 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 3.51539511 0.00000000 2.14383186 1 W W2 1 5.87253063 -0.00000000 0.85598014 1 W W3 1 1.15825960 -0.00000000 3.43168358 1 [/CIF]
BNbW2
C2/m
12
monoclinic
2/m
13,449.032702
false
[CIF] data_NbTeIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17163871 _cell_length_b 6.17163871 _cell_length_c 6.17163871 _cell_angle_alpha 150.46563399 _cell_angle_beta 150.46563399 _cell_angle_gamma 42.25832996 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTeIr _chemical_formula_sum 'Nb1 Te1 Ir1' _cell_volume 56.98340217 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 11.31923360 1 Nb Nb1 1 0.00000000 0.00000000 3.98631351 1 Te Te2 1 0.00000000 0.00000000 7.72133466 1 [/CIF]
IrNbTe
I4mm
107
tetragonal
4mm
12,027.068762
false
[CIF] data_LaZrFeBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06970405 _cell_length_b 5.06970405 _cell_length_c 5.06970405 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZrFeBi _chemical_formula_sum 'La1 Zr1 Fe1 Bi1' _cell_volume 92.13673624 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.79241106 1.79241106 1.79241106 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 La La2 1 3.58482211 3.58482211 3.58482211 1 Zr Zr3 1 5.37723317 5.37723317 5.37723317 1 [/CIF]
BiFeLaZr
F-43m
216
cubic
-43m
8,920.349596
false
[CIF] data_BaLiTlCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39528253 _cell_length_b 5.39528253 _cell_length_c 5.39528253 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLiTlCo _chemical_formula_sum 'Ba1 Li1 Tl1 Co1' _cell_volume 111.05230490 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 3.81504086 3.81504086 3.81504086 1 Co Co1 1 1.90752043 1.90752043 1.90752043 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 5.72256129 5.72256129 5.72256129 1 [/CIF]
BaCoLiTl
F-43m
216
cubic
-43m
6,094.51535
false
[CIF] data_SrSb2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.48293197 _cell_length_b 10.48293197 _cell_length_c 10.48293197 _cell_angle_alpha 20.57679625 _cell_angle_beta 20.57679625 _cell_angle_gamma 20.57679625 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSb2Br _chemical_formula_sum 'Sr1 Sb2 Br1' _cell_volume 124.55996324 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 0.00000000 0.00000000 7.83262271 1 Sb Sb2 1 0.00000000 -0.00000000 22.94011594 1 Sr Sr3 1 0.00000000 0.00000000 15.38636933 1 [/CIF]
BrSb2Sr
R-3m
166
trigonal
-3m
5,479.727216
false
[CIF] data_SrSiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15615005 _cell_length_b 6.15615005 _cell_length_c 6.15615005 _cell_angle_alpha 149.67107650 _cell_angle_beta 149.67107650 _cell_angle_gamma 43.42444185 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSiOs _chemical_formula_sum 'Sr1 Si1 Os1' _cell_volume 59.32975466 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 0.00000000 -0.00000000 10.97946520 1 Si Si1 1 0.00000000 -0.00000000 4.30133549 1 Sr Sr2 1 0.00000000 -0.00000000 7.59677475 1 [/CIF]
OsSiSr
I4mm
107
tetragonal
4mm
8,562.63091
false
[CIF] data_KNaPdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00144867 _cell_length_b 5.00144867 _cell_length_c 5.00144867 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaPdPt _chemical_formula_sum 'K1 Na1 Pd1 Pt1' _cell_volume 88.46519721 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.53655827 3.53655827 3.53655827 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 5.30483740 5.30483741 5.30483741 1 Pt Pt3 1 1.76827914 1.76827914 1.76827913 1 [/CIF]
KNaPdPt
F-43m
216
cubic
-43m
6,824.817605
false
[CIF] data_In2CuRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40997377 _cell_length_b 3.40997377 _cell_length_c 6.02713532 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2CuRe _chemical_formula_sum 'In2 Cu1 Re1' _cell_volume 70.08305403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70498689 1.70498689 1.49653571 1 In In2 1 1.70498689 1.70498689 4.53059961 1 Re Re3 1 0.00000000 0.00000000 3.01356766 1 [/CIF]
CuIn2Re
P4/mmm
123
tetragonal
4/mmm
11,358.582664
false
[CIF] data_BaCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14494110 _cell_length_b 5.14494110 _cell_length_c 5.14494110 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCuPb _chemical_formula_sum 'Ba1 Cu1 Pb1' _cell_volume 96.29998594 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.45703411 5.45703411 5.45703411 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 1.81901137 1.81901137 1.81901137 1 [/CIF]
BaCuPb
F-43m
216
cubic
-43m
7,036.565498
false
[CIF] data_BiRuBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89070203 _cell_length_b 4.89070203 _cell_length_c 4.89070203 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiRuBr _chemical_formula_sum 'Bi1 Ru1 Br1' _cell_volume 82.71773115 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.72912428 1.72912429 1.72912428 1 Br Br1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 3.45824857 3.45824857 3.45824857 1 [/CIF]
BiBrRu
F-43m
216
cubic
-43m
7,828.243187
false
[CIF] data_TaCu2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96143673 _cell_length_b 4.96143673 _cell_length_c 4.96143673 _cell_angle_alpha 133.75693515 _cell_angle_beta 133.75693515 _cell_angle_gamma 67.46790021 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCu2Br _chemical_formula_sum 'Ta1 Cu2 Br1' _cell_volume 62.64605054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.12605585 1 Cu Cu1 1 -0.00000000 1.94827071 2.06302793 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 1.94827071 -0.00000000 2.06302793 1 [/CIF]
BrCu2Ta
I-4m2
119
tetragonal
-42m
10,283.105844
false
[CIF] data_Zr2CdRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94478553 _cell_length_b 2.94478553 _cell_length_c 9.88711189 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 110.55334584 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CdRe _chemical_formula_sum 'Zr2 Cd1 Re1' _cell_volume 80.28104522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.75794687 1 Re Re1 1 1.67739165 0.00000000 2.39310583 1 Zr Zr2 1 0.00000000 0.00000000 0.27124718 1 Zr Zr3 1 1.67739165 0.00000000 7.40836795 1 [/CIF]
CdReZr2
Cmm2
35
orthorhombic
mm2
9,950.404662
false
[CIF] data_LaInTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.49858640 _cell_length_b 6.49858640 _cell_length_c 6.49858640 _cell_angle_alpha 138.18500747 _cell_angle_beta 138.18500747 _cell_angle_gamma 60.61976896 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaInTe2 _chemical_formula_sum 'La1 In1 Te2' _cell_volume 120.69213895 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 2.31908699 0.00000000 2.80514243 1 Te Te2 1 0.00000000 -0.00000000 5.61028487 1 Te Te3 1 0.00000000 2.31908699 2.80514243 1 [/CIF]
InLaTe2
I-4m2
119
tetragonal
-42m
7,002.007845
false
[CIF] data_GdF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21812233 _cell_length_b 3.21812233 _cell_length_c 3.21812233 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdF _chemical_formula_sum 'Gd1 F1' _cell_volume 33.32787675 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy F F0 1 0.00000000 0.00000000 0.00000000 1 Gd Gd1 1 1.60906116 1.60906116 1.60906116 1 [/CIF]
FGd
Pm-3m
221
cubic
m-3m
8,781.458271
false
[CIF] data_Na2Cu(HO)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73945300 _cell_length_b 6.73428000 _cell_length_c 9.06177000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Cu(HO)4 _chemical_formula_sum 'Na8 Cu4 H16 O16' _cell_volume 411.27172585 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.01002157 5.33035098 2.27512953 1 Na Na1 1 6.72943143 1.40392902 6.80601453 1 Na Na2 1 3.35970493 1.96321098 6.80601453 1 Na Na3 1 3.37974807 4.77106902 2.27512953 1 Na Na4 1 5.06532570 3.34101773 4.54742273 1 Na Na5 1 1.67412730 3.39326227 0.01653773 1 Na Na6 1 5.04385380 6.70815773 0.01653773 1 Na Na7 1 1.69559920 0.02612227 4.54742273 1 Cu Cu8 1 5.14800531 3.34649943 0.00578141 1 Cu Cu9 1 1.59144769 3.38778057 4.53666641 1 Cu Cu10 1 4.96117419 6.71363943 4.53666641 1 Cu Cu11 1 1.77827881 0.02064057 0.00578141 1 H H12 1 0.60932069 3.62611347 6.74263651 1 H H13 1 6.13013231 3.10816653 2.21175151 1 H H14 1 2.76040581 0.25897347 2.21175151 1 H H15 1 3.97904719 6.47530653 6.74263651 1 H H16 1 5.02500355 1.08394297 2.37914959 1 H H17 1 1.71444945 5.65033703 6.91003459 1 H H18 1 5.08417595 4.45108297 6.91003459 1 H H19 1 1.65527705 2.28319703 2.37914959 1 H H20 1 6.67108125 1.58580846 3.66893850 1 H H21 1 0.06837175 5.14847154 8.19982350 1 H H22 1 3.43809825 4.95294846 8.19982350 1 H H23 1 3.30135475 1.78133154 3.66893850 1 H H24 1 6.73852969 1.68698428 0.86747418 1 H H25 1 0.00092331 5.04729572 5.39835918 1 H H26 1 3.37064981 5.05412428 5.39835918 1 H H27 1 3.36880319 1.68015572 0.86747418 1 O O28 1 5.17245604 3.26292028 2.02077471 1 O O29 1 1.56699696 3.47135972 6.55165971 1 O O30 1 4.93672346 6.63006028 6.55165971 1 O O31 1 1.80272954 0.10421972 2.02077471 1 O O32 1 5.32245605 3.50639818 7.06535333 1 O O33 1 1.41699695 3.22788182 2.53446833 1 O O34 1 4.78672345 0.13925818 2.53446833 1 O O35 1 1.95272955 6.59502182 7.06535333 1 O O36 1 3.71545370 4.70204939 0.03916497 1 O O37 1 3.02399930 2.03223061 4.57004997 1 O O38 1 6.39372580 1.33490939 4.57004997 1 O O39 1 0.34572720 5.39937061 0.03916497 1 O O40 1 6.49140743 1.91778826 9.00761686 1 O O41 1 0.24804557 4.81649174 4.47673186 1 O O42 1 3.61777207 5.28492826 4.47673186 1 O O43 1 3.12168093 1.44935174 9.00761686 1 [/CIF]
Cu4H16Na8O16
Pna2_1
33
orthorhombic
mm2
2,867.562509
false
[CIF] data_NaRu2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96060016 _cell_length_b 4.76422204 _cell_length_c 4.74472001 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.01433962 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaRu2Se _chemical_formula_sum 'Na1 Ru2 Se1' _cell_volume 66.91358224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 1.03321758 2.38211102 3.55722310 1 Ru Ru2 1 1.84338851 2.38211102 1.18675340 1 Se Se3 1 1.43830304 0.00000000 2.37198825 1 [/CIF]
NaRu2Se
P2/m
10
monoclinic
2/m
7,546.344475
false
[CIF] data_Li2ZnCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81279383 _cell_length_b 4.20209623 _cell_length_c 5.50123908 _cell_angle_alpha 90.00000000 _cell_angle_beta 104.71851745 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2ZnCr _chemical_formula_sum 'Li2 Zn1 Cr1' _cell_volume 62.88894008 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.46527623 0.00000000 3.84734267 1 Li Li1 1 0.04676728 2.10104812 0.06258646 1 Li Li2 1 1.04436998 0.00000000 1.29142184 1 Zn Zn3 1 1.97261997 2.10104812 2.77972861 1 [/CIF]
CrLi2Zn
Pm
6
monoclinic
m
3,465.779556
false
[CIF] data_NaTiAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17528706 _cell_length_b 6.17528706 _cell_length_c 6.17528706 _cell_angle_alpha 152.79770591 _cell_angle_beta 133.42361454 _cell_angle_gamma 54.77526835 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTiAu2 _chemical_formula_sum 'Na1 Ti1 Au2' _cell_volume 77.76024469 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 -0.00000000 0.07042848 1 Au Au1 1 0.00000000 2.44143818 2.98803909 1 Na Na2 1 0.00000000 0.00000000 5.52402103 1 Ti Ti3 1 1.45219021 0.00000000 2.38376767 1 [/CIF]
Au2NaTi
Imm2
44
orthorhombic
mm2
9,925.403423
false
[CIF] data_ScCdHgW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80840811 _cell_length_b 4.80840811 _cell_length_c 4.80840811 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCdHgW _chemical_formula_sum 'Sc1 Cd1 Hg1 W1' _cell_volume 78.61202156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.10008697 5.10008697 5.10008697 1 Hg Hg1 1 1.70002899 1.70002899 1.70002899 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 3.40005798 3.40005798 3.40005798 1 [/CIF]
CdHgScW
F-43m
216
cubic
-43m
11,444.495647
false
[CIF] data_MnBe2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96631103 _cell_length_b 3.74204695 _cell_length_c 3.91398211 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnBe2Re _chemical_formula_sum 'Mn1 Be2 Re1' _cell_volume 43.44549553 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.48315551 0.00000000 1.95699106 1 Mn Mn2 1 1.48315551 1.87102348 0.00000000 1 Re Re3 1 0.00000000 1.87102348 1.95699106 1 [/CIF]
Be2MnRe
Pmmm
47
orthorhombic
mmm
9,905.76637
false
[CIF] data_LaMgNbZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00744027 _cell_length_b 5.00744027 _cell_length_c 5.00744027 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgNbZn _chemical_formula_sum 'La1 Mg1 Nb1 Zn1' _cell_volume 88.78351490 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.77039749 1.77039749 1.77039749 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 5.31119245 5.31119245 5.31119245 1 Zn Zn3 1 3.54079497 3.54079497 3.54079497 1 [/CIF]
LaMgNbZn
F-43m
216
cubic
-43m
6,013.031584
false
[CIF] data_Fe2AsP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07944683 _cell_length_b 4.07944683 _cell_length_c 4.64956765 _cell_angle_alpha 102.74945850 _cell_angle_beta 102.74945850 _cell_angle_gamma 42.93865592 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2AsP _chemical_formula_sum 'Fe2 As1 P1' _cell_volume 51.20717816 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.01203127 0.00000000 3.56387976 1 Fe Fe1 1 6.43670757 0.00000000 4.46174959 1 Fe Fe2 1 5.47136797 0.00000000 1.75290645 1 P P3 1 3.30530999 0.00000000 1.51380907 1 [/CIF]
AsFe2P
Cm
8
monoclinic
m
7,055.827072
false
[CIF] data_BaMgGe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16127376 _cell_length_b 5.16127376 _cell_length_c 5.16127376 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMgGe3 _chemical_formula_sum 'Ba1 Mg1 Ge3' _cell_volume 137.48986499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 0.00000000 2.58063688 0.00000000 1 Ge Ge2 1 0.00000000 0.00000000 2.58063688 1 Ge Ge3 1 2.58063688 0.00000000 0.00000000 1 Ba Ba4 1 2.58063688 2.58063688 2.58063688 1 [/CIF]
BaGe3Mg
Pm-3m
221
cubic
m-3m
4,584.053696
false
[CIF] data_TcGe2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92959329 _cell_length_b 3.78607842 _cell_length_c 5.78279030 _cell_angle_alpha 90.00000000 _cell_angle_beta 94.52022454 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcGe2Pd _chemical_formula_sum 'Tc1 Ge2 Pd1' _cell_volume 63.94129620 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.51101638 1.89303921 1.28034807 1 Ge Ge1 1 0.96282949 1.89303921 4.48445530 1 Pd Pd2 1 1.23692294 0.00000000 2.88240169 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ge2PdTc
P2/m
10
monoclinic
2/m
9,105.153113
false
[CIF] data_NaMgHgIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70404561 _cell_length_b 4.70404561 _cell_length_c 4.70404561 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMgHgIr _chemical_formula_sum 'Na1 Mg1 Hg1 Ir1' _cell_volume 73.60368773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.66313128 1.66313128 1.66313128 1 Ir Ir1 1 4.98939383 4.98939383 4.98939383 1 Mg Mg2 1 3.32626255 3.32626255 3.32626255 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgIrMgNa
F-43m
216
cubic
-43m
9,928.93432
false
[CIF] data_VCoAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06630350 _cell_length_b 3.06630350 _cell_length_c 5.82566968 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCoAs2 _chemical_formula_sum 'V1 Co1 As2' _cell_volume 54.77421122 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.53315175 1.53315175 1.44370779 1 As As1 1 1.53315175 1.53315175 4.38196189 1 Co Co2 1 0.00000000 0.00000000 2.91283484 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2CoV
P4/mmm
123
tetragonal
4/mmm
7,873.703885
false
[CIF] data_ZrTlCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65534017 _cell_length_b 3.65534017 _cell_length_c 7.18880959 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTlCl2 _chemical_formula_sum 'Zr1 Tl1 Cl2' _cell_volume 96.05336387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.82767009 1.82767009 6.77863567 1 Cl Cl1 1 0.00000000 0.00000000 1.40391787 1 Tl Tl2 1 1.82767009 1.82767009 3.69834707 1 Zr Zr3 1 0.00000000 0.00000000 6.09112337 1 [/CIF]
Cl2TlZr
P4mm
99
tetragonal
4mm
6,336.161781
false
[CIF] data_TiGa2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24559377 _cell_length_b 3.24559377 _cell_length_c 6.44175066 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGa2Ag _chemical_formula_sum 'Ti1 Ga2 Ag1' _cell_volume 67.85662148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62279688 1.62279688 4.90093408 1 Ga Ga1 1 0.00000000 0.00000000 0.00106843 1 Ga Ga2 1 1.62279688 1.62279688 1.65184724 1 Ti Ti3 1 0.00000000 0.00000000 3.10877631 1 [/CIF]
AgGa2Ti
P4mm
99
tetragonal
4mm
7,223.464764
false
[CIF] data_RbTm2Np _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59083687 _cell_length_b 5.59083687 _cell_length_c 5.59083687 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbTm2Np _chemical_formula_sum 'Rb1 Tm2 Np1' _cell_volume 123.57068773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 3.95331866 3.95331866 3.95331866 1 Rb Rb1 1 0.00000000 0.00000000 0.00000000 1 Tm Tm2 1 1.97665933 1.97665933 1.97665933 1 Tm Tm3 1 5.92997799 5.92997799 5.92997799 1 [/CIF]
NpRbTm2
Fm-3m
225
cubic
m-3m
8,873.57763
false
[CIF] data_ZrVGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.06108562 _cell_length_b 9.06108562 _cell_length_c 9.06108562 _cell_angle_alpha 19.57848598 _cell_angle_beta 19.57848598 _cell_angle_gamma 19.57848598 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrVGe2 _chemical_formula_sum 'Zr1 V1 Ge2' _cell_volume 73.04977758 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 26.59540330 1 Ge Ge1 1 -0.00000000 -0.00000000 6.52252851 1 V V2 1 -0.00000000 0.00000000 13.44944457 1 Zr Zr3 1 0.00000000 -0.00000000 20.06819191 1 [/CIF]
Ge2VZr
R3m
160
trigonal
3m
6,534.099038
false
[CIF] data_CrInCoPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34991385 _cell_length_b 4.34991385 _cell_length_c 4.34991385 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrInCoPd _chemical_formula_sum 'Cr1 In1 Co1 Pd1' _cell_volume 58.20053399 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 1.53792679 1.53792679 1.53792679 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 In In2 1 4.61378037 4.61378037 4.61378037 1 Pd Pd3 1 3.07585358 3.07585358 3.07585358 1 [/CIF]
CoCrInPd
F-43m
216
cubic
-43m
9,477.177136
false
[CIF] data_BaTaRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19088454 _cell_length_b 4.80745000 _cell_length_c 5.03132589 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTaRe2 _chemical_formula_sum 'Ba1 Ta1 Re2' _cell_volume 77.18062912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.00000000 2.40372500 2.51566294 1 Re Re2 1 1.59544227 2.40372500 0.00000000 1 Ta Ta3 1 1.59544227 0.00000000 2.51566294 1 [/CIF]
BaRe2Ta
Pmmm
47
orthorhombic
mmm
14,860.151843
false
[CIF] data_BiP2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05626727 _cell_length_b 4.05626727 _cell_length_c 5.52746105 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiP2Br _chemical_formula_sum 'Bi1 P2 Br1' _cell_volume 90.94499792 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.02813364 2.02813364 0.00000000 1 Br Br1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.00000000 2.02813364 2.76373053 1 P P3 1 2.02813364 0.00000000 2.76373053 1 [/CIF]
BiBrP2
P4/mmm
123
tetragonal
4/mmm
6,405.741151
false
[CIF] data_TePCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24807890 _cell_length_b 4.63236106 _cell_length_c 5.70331106 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TePCl2 _chemical_formula_sum 'Te1 P1 Cl2' _cell_volume 85.81358215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62403945 2.31618053 0.00000000 1 Cl Cl1 1 0.00000000 2.31618053 2.85165553 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 1.62403945 0.00000000 2.85165553 1 [/CIF]
Cl2PTe
Pmmm
47
orthorhombic
mmm
4,440.55708
false
[CIF] data_Ca3HfI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.16905949 _cell_length_b 6.16905949 _cell_length_c 6.16905949 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3HfI _chemical_formula_sum 'Ca3 Hf1 I1' _cell_volume 234.77771683 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy I I0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 3.08452975 0.00000000 3.08452975 1 Ca Ca2 1 3.08452975 3.08452975 0.00000000 1 Ca Ca3 1 0.00000000 3.08452975 3.08452975 1 Hf Hf4 1 3.08452975 3.08452975 3.08452975 1 [/CIF]
Ca3HfI
Pm-3m
221
cubic
m-3m
3,010.3909
false
[CIF] data_RbEr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21866342 _cell_length_b 5.21866342 _cell_length_c 5.21866342 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbEr _chemical_formula_sum 'Rb1 Er1' _cell_volume 100.49926009 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.69015229 3.69015229 3.69015229 1 Rb Rb1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ErRb
Fm-3m
225
cubic
m-3m
4,175.779247
false
[CIF] data_ScV2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45017370 _cell_length_b 4.45017370 _cell_length_c 4.45017370 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScV2Ge _chemical_formula_sum 'Sc1 V2 Ge1' _cell_volume 62.31834199 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.14674800 3.14674800 3.14674800 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 1.57337400 1.57337400 1.57337400 1 V V3 1 4.72012200 4.72012200 4.72012200 1 [/CIF]
GeScV2
Fm-3m
225
cubic
m-3m
5,848.251029
false
[CIF] data_Sc4TlCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78009043 _cell_length_b 5.78009043 _cell_length_c 5.78009043 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4TlCu _chemical_formula_sum 'Sc4 Tl1 Cu1' _cell_volume 136.54911874 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 5.10649948 5.10649948 3.06778280 1 Sc Sc2 1 5.10649948 3.06778280 5.10649948 1 Sc Sc3 1 3.06778280 5.10649948 5.10649948 1 Sc Sc4 1 3.06778280 3.06778280 3.06778280 1 Tl Tl5 1 6.13071171 6.13071171 6.13071171 1 [/CIF]
CuSc4Tl
F-43m
216
cubic
-43m
5,445.009599
false
[CIF] data_Cd2PtAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71892215 _cell_length_b 4.71892215 _cell_length_c 4.71892215 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2PtAu _chemical_formula_sum 'Cd2 Pt1 Au1' _cell_volume 74.30421311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.33678185 3.33678185 3.33678185 1 Cd Cd1 1 5.00517278 5.00517278 5.00517278 1 Cd Cd2 1 1.66839093 1.66839093 1.66839093 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuCd2Pt
Fm-3m
225
cubic
m-3m
13,785.772798
false
[CIF] data_Sn2GeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22122811 _cell_length_b 5.22122811 _cell_length_c 5.22122811 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2GeBr _chemical_formula_sum 'Sn2 Ge1 Br1' _cell_volume 100.64750280 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.69196580 3.69196580 3.69196580 1 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 5.53794870 5.53794870 5.53794870 1 Sn Sn3 1 1.84598290 1.84598290 1.84598290 1 [/CIF]
BrGeSn2
Fm-3m
225
cubic
m-3m
6,433.849741
false
[CIF] data_SbAsW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23335153 _cell_length_b 4.31456177 _cell_length_c 5.17190485 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbAsW2 _chemical_formula_sum 'Sb1 As1 W2' _cell_volume 72.15063223 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 1.61667577 0.00000000 2.58595243 1 W W2 1 1.61667577 2.15728089 0.00000000 1 W W3 1 0.00000000 2.15728089 2.58595243 1 [/CIF]
AsSbW2
Pmmm
47
orthorhombic
mmm
12,988.721726
false
[CIF] data_NpNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82321017 _cell_length_b 5.82321017 _cell_length_c 5.82321017 _cell_angle_alpha 27.88343158 _cell_angle_beta 27.88343158 _cell_angle_gamma 27.88343158 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpNb _chemical_formula_sum 'Np1 Nb1' _cell_volume 38.14026621 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Np Np1 1 0.00000000 0.00000000 8.38997354 1 [/CIF]
NbNp
R-3m
166
trigonal
-3m
14,362.848595
false
[CIF] data_ScCu2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87302982 _cell_length_b 3.77654605 _cell_length_c 5.61767400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCu2Mo _chemical_formula_sum 'Sc1 Cu2 Mo1' _cell_volume 60.95248987 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.43651491 1.88827303 1.51590057 1 Cu Cu1 1 1.43651491 1.88827303 4.10177343 1 Mo Mo2 1 0.00000000 0.00000000 2.80883700 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cu2MoSc
Pmmm
47
orthorhombic
mmm
7,301.450789
false
[CIF] data_LiMnNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51789753 _cell_length_b 4.05866090 _cell_length_c 4.61235528 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.08741176 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnNi2 _chemical_formula_sum 'Li1 Mn1 Ni2' _cell_volume 46.54339302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.90723498 0.00000000 2.19479648 1 Mn Mn1 1 0.13732271 2.02933045 3.47860641 1 Ni Ni2 1 1.74316354 0.00000000 4.51816647 1 Ni Ni3 1 1.68582118 2.02933045 1.19458926 1 [/CIF]
LiMnNi2
Pm
6
monoclinic
m
6,395.707739
false
[CIF] data_ZrBi2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57459188 _cell_length_b 3.57459188 _cell_length_c 8.04139407 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBi2W _chemical_formula_sum 'Zr1 Bi2 W1' _cell_volume 102.75057817 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.78729594 1.78729594 7.47152001 1 Bi Bi1 1 0.00000000 0.00000000 2.61201117 1 W W2 1 1.78729594 1.78729594 4.28466231 1 Zr Zr3 1 0.00000000 0.00000000 5.73529168 1 [/CIF]
Bi2WZr
P4mm
99
tetragonal
4mm
11,199.885928
false
[CIF] data_NbVTcPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43327899 _cell_length_b 4.43327899 _cell_length_c 4.43327899 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVTcPd _chemical_formula_sum 'Nb1 V1 Tc1 Pd1' _cell_volume 61.61127433 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.70220246 4.70220246 4.70220246 1 Pd Pd1 1 3.13480164 3.13480164 3.13480164 1 Tc Tc2 1 1.56740082 1.56740082 1.56740082 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
NbPdTcV
F-43m
216
cubic
-43m
9,410.89447
false
[CIF] data_ScCrSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68526138 _cell_length_b 5.68526138 _cell_length_c 5.68526138 _cell_angle_alpha 137.01024116 _cell_angle_beta 137.01024116 _cell_angle_gamma 62.42229346 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCrSn2 _chemical_formula_sum 'Sc1 Cr1 Sn2' _cell_volume 84.40438166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.08318252 2.43119817 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 2.08318252 -0.00000000 2.43119817 1 Sn Sn3 1 0.00000000 -0.00000000 4.86239634 1 [/CIF]
CrScSn2
I-4m2
119
tetragonal
-42m
6,578.30527
false