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_Ca2TlRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50056705 _cell_length_b 5.50056705 _cell_length_c 5.50056705 _cell_angle_alpha 129.58660617 _cell_angle_beta 129.58660617 _cell_angle_gamma 74.06851298 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2TlRe _chemical_formula_sum 'Ca2 Tl1 Re1' _cell_volume 96.38733941 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.34260926 2.19548409 1 Ca Ca1 1 2.34260926 -0.00000000 2.19548409 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 0.00000000 0.00000000 4.39096818 1 [/CIF]
Ca2ReTl
I4/mmm
139
tetragonal
4/mmm
8,109.909729
false
[CIF] data_NaSiAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64844785 _cell_length_b 4.64844785 _cell_length_c 4.64844785 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSiAu2 _chemical_formula_sum 'Na1 Si1 Au2' _cell_volume 71.02461572 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.64347450 1.64347450 1.64347450 1 Au Au1 1 4.93042350 4.93042350 4.93042350 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 3.28694900 3.28694900 3.28694900 1 [/CIF]
Au2NaSi
Fm-3m
225
cubic
m-3m
10,404.193501
false
[CIF] data_LaCuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50675101 _cell_length_b 4.50675101 _cell_length_c 4.50675101 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCuRu _chemical_formula_sum 'La1 Cu1 Ru1' _cell_volume 64.72554206 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 3.18675420 3.18675420 3.18675420 1 Ru Ru2 1 1.59337710 1.59337710 1.59337710 1 [/CIF]
CuLaRu
F-43m
216
cubic
-43m
7,786.868096
false
[CIF] data_BaLi4Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.25327956 _cell_length_b 6.25327956 _cell_length_c 6.25327956 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLi4Br _chemical_formula_sum 'Ba1 Li4 Br1' _cell_volume 172.90539165 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.63260457 6.63260457 6.63260457 1 Br Br1 1 0.00000000 0.00000000 0.00000000 1 Li Li2 1 5.54246491 5.54246491 3.30100785 1 Li Li3 1 5.54246491 3.30100785 5.54246491 1 Li Li4 1 3.30100785 5.54246491 5.54246491 1 Li Li5 1 3.30100785 3.30100785 3.30100785 1 [/CIF]
BaBrLi4
F-43m
216
cubic
-43m
2,352.869189
false
[CIF] data_Zn2NiBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76442387 _cell_length_b 4.76442387 _cell_length_c 3.30456511 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 115.16201911 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2NiBr _chemical_formula_sum 'Zn2 Ni1 Br1' _cell_volume 67.89472404 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 2.55423915 -0.00000000 0.00000000 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 1.27711958 2.01094488 1.65228255 1 Zn Zn3 1 1.27711958 -2.01094487 1.65228255 1 [/CIF]
BrNiZn2
Cmmm
65
orthorhombic
mmm
6,587.823898
false
[CIF] data_ZrTe2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78127449 _cell_length_b 4.78127449 _cell_length_c 3.73580038 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTe2Pt _chemical_formula_sum 'Zr1 Te2 Pt1' _cell_volume 85.40258511 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 2.39063725 2.39063725 0.00000000 1 Te Te1 1 2.39063725 0.00000000 1.86790019 1 Te Te2 1 0.00000000 2.39063725 1.86790019 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PtTe2Zr
P4/mmm
123
tetragonal
4/mmm
10,529.644081
false
[CIF] data_Ca2ZnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22425192 _cell_length_b 5.22425192 _cell_length_c 3.63327426 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2ZnGa _chemical_formula_sum 'Ca2 Zn1 Ga1' _cell_volume 99.16225724 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.61212596 1.81663713 1 Ca Ca1 1 2.61212596 0.00000000 1.81663713 1 Ga Ga2 1 2.61212596 2.61212596 0.00000000 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ca2GaZn
P4/mmm
123
tetragonal
4/mmm
3,604.657547
false
[CIF] data_CuNiAgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58223472 _cell_length_b 4.58223472 _cell_length_c 4.58223472 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuNiAgPb _chemical_formula_sum 'Cu1 Ni1 Ag1 Pb1' _cell_volume 68.03258858 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 4.86019386 4.86019386 4.86019386 1 Cu Cu1 1 1.62006462 1.62006462 1.62006462 1 Ni Ni2 1 -0.00000000 -0.00000000 0.00000000 1 Pb Pb3 1 3.24012924 3.24012924 3.24012924 1 [/CIF]
AgCuNiPb
F-43m
216
cubic
-43m
10,673.801615
false
[CIF] data_BaY2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.27659219 _cell_length_b 11.27659219 _cell_length_c 11.27659219 _cell_angle_alpha 18.20387335 _cell_angle_beta 18.20387335 _cell_angle_gamma 18.20387335 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaY2Re _chemical_formula_sum 'Ba1 Y2 Re1' _cell_volume 122.21408092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 17.22893219 1 Re Re1 1 0.00000000 0.00000000 8.52708366 1 Y Y2 1 -0.00000000 0.00000000 32.67428003 1 Y Y3 1 0.00000000 -0.00000000 24.72121788 1 [/CIF]
BaReY2
R3m
160
trigonal
3m
6,811.851091
false
[CIF] data_SrTlRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.12099587 _cell_length_b 7.12099587 _cell_length_c 7.12099587 _cell_angle_alpha 34.72673062 _cell_angle_beta 34.72673062 _cell_angle_gamma 34.72673062 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTlRe2 _chemical_formula_sum 'Sr1 Tl1 Re2' _cell_volume 104.58023850 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 -0.00000000 0.00000000 0.56446553 1 Re Re1 1 -0.00000000 0.00000000 14.18069187 1 Sr Sr2 1 -0.00000000 0.00000000 9.77321323 1 Tl Tl3 1 0.00000000 0.00000000 5.55189307 1 [/CIF]
Re2SrTl
R3m
160
trigonal
3m
10,533.244566
false
[CIF] data_SrTaNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94072620 _cell_length_b 4.94072620 _cell_length_c 4.94072620 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTaNb2 _chemical_formula_sum 'Sr1 Ta1 Nb2' _cell_volume 85.28199751 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.24043150 5.24043150 5.24043150 1 Nb Nb1 1 1.74681050 1.74681050 1.74681050 1 Sr Sr2 1 -0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 3.49362100 3.49362100 3.49362100 1 [/CIF]
Nb2SrTa
Fm-3m
225
cubic
m-3m
8,847.316267
false
[CIF] data_NbN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91420191 _cell_length_b 4.91420191 _cell_length_c 3.14599466 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbN2 _chemical_formula_sum 'Nb2 N4' _cell_volume 75.97382182 _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 N N0 1 1.47197424 1.47197424 0.00000000 1 N N1 1 3.44222767 3.44222767 0.00000000 1 N N2 1 3.92907520 0.98512671 1.57299733 1 N N3 1 0.98512671 3.92907520 1.57299733 1 Nb Nb4 1 0.00000000 0.00000000 0.00000000 1 Nb Nb5 1 2.45710095 2.45710095 1.57299733 1 [/CIF]
N4Nb2
P4_2/mnm
136
tetragonal
4/mmm
5,285.82119
false
[CIF] data_LiZrSnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70814327 _cell_length_b 4.70814327 _cell_length_c 4.70814327 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrSnMo _chemical_formula_sum 'Li1 Zr1 Sn1 Mo1' _cell_volume 73.79620204 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.66458002 1.66458002 1.66458002 1 Sn Sn2 1 3.32916003 3.32916003 3.32916003 1 Zr Zr3 1 4.99374005 4.99374005 4.99374005 1 [/CIF]
LiMoSnZr
F-43m
216
cubic
-43m
7,039.315365
false
[CIF] data_GeW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66362167 _cell_length_b 5.66362167 _cell_length_c 5.68631808 _cell_angle_alpha 103.62253920 _cell_angle_beta 103.62253920 _cell_angle_gamma 32.54325118 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeW2 _chemical_formula_sum 'Ge2 W4' _cell_volume 95.11928245 _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 Ge Ge0 1 7.03706929 -0.00000000 0.38811310 1 Ge Ge1 1 2.44130104 0.00000000 5.12439699 1 W W2 1 9.72814317 -0.00000000 4.07429739 1 W W3 1 2.99009506 0.00000000 2.14958250 1 W W4 1 -0.24977284 -0.00000000 1.43821270 1 W W5 1 6.48827527 0.00000000 3.36292759 1 [/CIF]
Ge2W4
C2/m
12
monoclinic
2/m
15,373.71904
false
[CIF] data_CrCu2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21640355 _cell_length_b 3.21640355 _cell_length_c 5.99483063 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCu2Sn _chemical_formula_sum 'Cr1 Cu2 Sn1' _cell_volume 62.01803234 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.66689076 1 Cu Cu1 1 1.60820178 1.60820178 0.08856313 1 Cu Cu2 1 0.00000000 0.00000000 1.28018619 1 Sn Sn3 1 1.60820178 1.60820178 2.95660581 1 [/CIF]
CrCu2Sn
P4mm
99
tetragonal
4mm
7,973.574142
false
[CIF] data_Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90997726 _cell_length_b 4.88887668 _cell_length_c 2.71131834 _cell_angle_alpha 74.36575682 _cell_angle_beta 73.50876720 _cell_angle_gamma 32.12547598 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd _chemical_formula_sum Pd2 _cell_volume 33.13186015 _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 Pd Pd0 1 1.89003778 1.94396613 1.25952416 1 Pd Pd1 1 1.89003778 1.94396613 7.75798600 1 [/CIF]
Pd4
Fmmm
69
orthorhombic
mmm
10,667.349593
false
[CIF] data_KSnBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50534794 _cell_length_b 6.45568877 _cell_length_c 6.45568877 _cell_angle_alpha 34.37471303 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSnBr2 _chemical_formula_sum 'K1 Sn1 Br2' _cell_volume 129.54270526 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 2.75267397 0.00000000 0.19542335 1 Br Br1 1 0.00000000 0.00000000 9.29637118 1 K K2 1 0.00000000 -0.00000000 5.97263438 1 Sn Sn3 1 2.75267397 0.00000000 3.03777391 1 [/CIF]
Br2KSn
Amm2
38
orthorhombic
mm2
4,071.393104
false
[CIF] data_Sc3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42846262 _cell_length_b 4.34072775 _cell_length_c 6.29993787 _cell_angle_alpha 90.00000000 _cell_angle_beta 92.16058220 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Sn _chemical_formula_sum 'Sc3 Sn1' _cell_volume 93.68916727 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.71900864 2.17036388 1.56183996 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 1.47194420 2.17036388 4.73361921 1 Sn Sn3 1 -0.11875489 0.00000000 3.14772959 1 [/CIF]
Sc3Sn
P2/m
10
monoclinic
2/m
4,494.39086
false
[CIF] data_BaCaTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65714647 _cell_length_b 3.65714647 _cell_length_c 9.20718684 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaTi2 _chemical_formula_sum 'Ba1 Ca1 Ti2' _cell_volume 123.14354876 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 1.82857323 1.82857323 4.12848932 1 Ca Ca1 1 0.00000000 0.00000000 7.54885630 1 Ti Ti2 1 1.82857323 1.82857323 0.54228112 1 Ti Ti3 1 0.00000000 0.00000000 1.59115362 1 [/CIF]
BaCaTi2
P4mm
99
tetragonal
4mm
3,683.164767
false
[CIF] data_GeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24111832 _cell_length_b 3.24111832 _cell_length_c 7.62070942 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.98991291 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeC _chemical_formula_sum 'Ge2 C2' _cell_volume 69.33618463 _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 C C0 1 1.62080624 -2.20210571 1.90517735 1 C C1 1 1.62080624 2.20210571 5.71553206 1 Ge Ge2 1 1.62080624 -0.33217724 1.90517735 1 Ge Ge3 1 1.62080624 0.33217724 5.71553206 1 [/CIF]
C4Ge4
Cmcm
63
orthorhombic
mmm
4,054.615786
false
[CIF] data_KMg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56537472 _cell_length_b 4.87951612 _cell_length_c 10.15224076 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMg _chemical_formula_sum 'K2 Mg2' _cell_volume 176.62161290 _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 K K0 1 1.78268736 0.00000000 6.93472780 1 K K1 1 0.00000000 2.43975806 3.21751296 1 Mg Mg2 1 1.78268736 2.43975806 9.78572238 1 Mg Mg3 1 0.00000000 0.00000000 0.36651838 1 [/CIF]
K2Mg2
Pmmn
59
orthorhombic
mmm
1,192.194487
false
[CIF] data_HfTlPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06789323 _cell_length_b 5.06789323 _cell_length_c 5.06789323 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTlPb _chemical_formula_sum 'Hf1 Tl1 Pb1' _cell_volume 92.03804228 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 5.37531251 5.37531251 5.37531251 1 Tl Tl2 1 3.58354167 3.58354167 3.58354167 1 [/CIF]
HfPbTl
F-43m
216
cubic
-43m
10,646.030082
false
[CIF] data_Co2NiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62550099 _cell_length_b 3.62550099 _cell_length_c 3.57212733 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2NiRu _chemical_formula_sum 'Co2 Ni1 Ru1' _cell_volume 46.95296119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.81275049 0.00000000 1.78606366 1 Co Co1 1 0.00000000 1.81275049 1.78606366 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 1.81275049 1.81275049 0.00000000 1 [/CIF]
Co2NiRu
P4/mmm
123
tetragonal
4/mmm
9,818.658944
false
[CIF] data_MnHgPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05124731 _cell_length_b 5.05124731 _cell_length_c 5.05124731 _cell_angle_alpha 133.82530974 _cell_angle_beta 133.82530974 _cell_angle_gamma 67.36098584 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnHgPd2 _chemical_formula_sum 'Mn1 Hg1 Pd2' _cell_volume 65.96639064 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.98076555 -0.00000000 2.10167999 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.00000000 1.98076554 2.10167999 1 Pd Pd3 1 0.00000000 -0.00000000 4.20335998 1 [/CIF]
HgMnPd2
I-4m2
119
tetragonal
-42m
11,791.840554
false
[CIF] data_MoPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.65973100 _cell_length_b 6.46678900 _cell_length_c 7.57079600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoPO5 _chemical_formula_sum 'Mo4 P4 O20' _cell_volume 375.01078075 _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 Mo Mo0 1 6.39548474 1.61669725 2.05852972 1 Mo Mo1 1 5.09411176 4.85009175 5.84392772 1 Mo Mo2 1 2.56561924 1.61669725 1.72686828 1 Mo Mo3 1 1.26424626 4.85009175 5.51226628 1 P P4 1 0.96661975 1.61669725 4.67142340 1 P P5 1 2.86324575 4.85009175 0.88602540 1 P P6 1 4.79648525 1.61669725 6.68477060 1 P P7 1 6.69311125 4.85009175 2.89937260 1 O O8 1 4.18073480 4.85009175 0.06491958 1 O O9 1 6.80013301 4.85009175 6.23731385 1 O O10 1 6.65708753 6.07779224 1.96357679 1 O O11 1 6.65708753 3.62239126 1.96357679 1 O O12 1 0.35086930 4.85009175 3.72047842 1 O O13 1 0.85959799 1.61669725 1.33348215 1 O O14 1 1.00264347 0.38899676 5.60721921 1 O O15 1 1.00264347 2.84439774 5.60721921 1 O O16 1 1.65048820 4.85009175 7.50433198 1 O O17 1 2.17937730 1.61669725 3.71893398 1 O O18 1 2.82722203 3.62239126 1.82182121 1 O O19 1 6.00924280 1.61669725 0.06646402 1 O O20 1 2.97026751 4.85009175 5.11888015 1 O O21 1 3.47899620 1.61669725 7.50587642 1 O O22 1 7.30886170 1.61669725 3.85031758 1 O O23 1 4.68946349 1.61669725 2.45191585 1 O O24 1 4.83250897 0.38899676 5.74897479 1 O O25 1 4.83250897 2.84439774 5.74897479 1 O O26 1 5.48035370 4.85009175 3.85186202 1 O O27 1 2.82722203 6.07779224 1.82182121 1 [/CIF]
Mo4O20P4
Pnma
62
orthorhombic
mmm
3,665.138519
false
[CIF] data_La2AsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69000623 _cell_length_b 3.66754700 _cell_length_c 7.34295366 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.13409102 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2AsRh _chemical_formula_sum 'La2 As1 Rh1' _cell_volume 99.35471762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 1.85852007 1.83377350 1.84515235 1 La La2 1 1.68615200 1.83377350 5.49636291 1 Rh Rh3 1 -0.07266708 0.00000000 3.67075763 1 [/CIF]
AsLa2Rh
P2/m
10
monoclinic
2/m
7,615.187117
false
[CIF] data_KLaTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42652977 _cell_length_b 5.42652977 _cell_length_c 5.42652977 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaTi2 _chemical_formula_sum 'K1 La1 Ti2' _cell_volume 112.99300855 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 3.83713600 3.83713600 3.83713600 1 Ti Ti2 1 5.75570400 5.75570400 5.75570400 1 Ti Ti3 1 1.91856800 1.91856800 1.91856800 1 [/CIF]
KLaTi2
Fm-3m
225
cubic
m-3m
4,022.835279
false
[CIF] data_Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24259755 _cell_length_b 3.24259755 _cell_length_c 3.24259755 _cell_angle_alpha 98.67809202 _cell_angle_beta 98.67809202 _cell_angle_gamma 134.28551397 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe _chemical_formula_sum Fe2 _cell_volume 22.49037461 _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 -0.00000000 2.11281689 0.62977147 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Fe2
I4_1/amd
141
tetragonal
4/mmm
8,246.443716
false
[CIF] data_NaMgZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.13373785 _cell_length_b 7.11279460 _cell_length_c 3.18255700 _cell_angle_alpha 77.45946545 _cell_angle_beta 76.72443100 _cell_angle_gamma 25.81610355 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMgZn _chemical_formula_sum 'Na1 Mg1 Zn1' _cell_volume 68.42443358 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.21701380 2.28331313 13.21153781 1 Na Na1 1 2.21701380 2.28331313 9.17261639 1 Zn Zn2 1 2.21701380 2.28331313 4.64966072 1 [/CIF]
MgNaZn
Fmm2
42
orthorhombic
mm2
2,734.415857
false
[CIF] data_YLu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52465047 _cell_length_b 3.52465047 _cell_length_c 4.98262300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YLu _chemical_formula_sum 'Y1 Lu1' _cell_volume 61.89992748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 1.76232524 1.76232524 2.49131150 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LuY
P4/mmm
123
tetragonal
4/mmm
7,078.69721
false
[CIF] data_Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48239588 _cell_length_b 4.48239588 _cell_length_c 4.66120216 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 143.42556744 _symmetry_Int_Tables_number 1 _chemical_formula_structural Se _chemical_formula_sum Se2 _cell_volume 55.80426349 _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 Se Se0 1 1.40648893 -0.50967335 3.49590162 1 Se Se1 1 1.40648893 0.50967335 1.16530054 1 [/CIF]
Se2
Cmcm
63
orthorhombic
mmm
4,699.356772
false
[CIF] data_LiCaMg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31529766 _cell_length_b 6.31529766 _cell_length_c 6.31529766 _cell_angle_alpha 145.01741836 _cell_angle_beta 145.01741836 _cell_angle_gamma 50.30856787 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaMg _chemical_formula_sum 'Li1 Ca1 Mg1' _cell_volume 82.38244752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 11.42029299 1 Li Li1 1 0.00000000 -0.00000000 3.55546844 1 Mg Mg2 1 -0.00000000 0.00000000 7.88982189 1 [/CIF]
CaLiMg
I4mm
107
tetragonal
4mm
1,437.651682
false
[CIF] data_InGa2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44680005 _cell_length_b 3.44680005 _cell_length_c 8.43058171 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InGa2Br _chemical_formula_sum 'In1 Ga2 Br1' _cell_volume 100.15894079 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 1.72340003 1.72340003 2.02334104 1 Ga Ga2 1 1.72340003 1.72340003 6.40724067 1 In In3 1 0.00000000 0.00000000 4.21529086 1 [/CIF]
BrGa2In
P4/mmm
123
tetragonal
4/mmm
5,540.184575
false
[CIF] data_NaSb4Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57672245 _cell_length_b 6.57672245 _cell_length_c 6.57672245 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSb4Br _chemical_formula_sum 'Na1 Sb4 Br1' _cell_volume 201.14699279 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.97566756 6.97566756 6.97566756 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 5.67156583 5.67156583 3.62932425 1 Sb Sb3 1 5.67156583 3.62932425 5.67156583 1 Sb Sb4 1 3.62932425 5.67156583 5.67156583 1 Sb Sb5 1 3.62932425 3.62932425 3.62932425 1 [/CIF]
BrNaSb4
F-43m
216
cubic
-43m
4,870.110445
false
[CIF] data_CaInSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.06351097 _cell_length_b 8.06351097 _cell_length_c 8.06351097 _cell_angle_alpha 31.32261985 _cell_angle_beta 31.32261985 _cell_angle_gamma 31.32261985 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaInSe2 _chemical_formula_sum 'Ca1 In1 Se2' _cell_volume 125.75787815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 11.10538995 1 In In1 1 0.00000000 -0.00000000 6.11045672 1 Se Se2 1 -0.00000000 -0.00000000 22.59935918 1 Se Se3 1 -0.00000000 -0.00000000 17.64799616 1 [/CIF]
CaInSe2
R3m
160
trigonal
3m
4,130.502169
false
[CIF] data_Re2SiTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25893862 _cell_length_b 5.25893862 _cell_length_c 5.25893862 _cell_angle_alpha 145.64105597 _cell_angle_beta 124.40138839 _cell_angle_gamma 67.01406706 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2SiTe _chemical_formula_sum 'Re2 Si1 Te1' _cell_volume 66.82237135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 1.55331047 0.00000000 1.89608340 1 Re Re1 1 0.00000000 2.45264235 2.48891460 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 0.00000000 0.00000000 4.38499800 1 [/CIF]
Re2SiTe
Immm
71
orthorhombic
mmm
13,123.297379
false
[CIF] data_SiMoOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98865842 _cell_length_b 4.98865842 _cell_length_c 4.53719695 _cell_angle_alpha 110.11738340 _cell_angle_beta 110.11738340 _cell_angle_gamma 32.90422541 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiMoOs2 _chemical_formula_sum 'Si1 Mo1 Os2' _cell_volume 57.25972868 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00369477 -0.00000000 2.89719270 1 Os Os1 1 0.10756516 -0.00000000 0.20335982 1 Os Os2 1 7.05653861 -0.00000000 0.90270276 1 Si Si3 1 3.74467276 -0.00000000 2.34982253 1 [/CIF]
MoOs2Si
Cm
8
monoclinic
m
14,630.720601
false
[CIF] data_SrGe4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62375998 _cell_length_b 5.62375998 _cell_length_c 5.62375998 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrGe4Mo _chemical_formula_sum 'Sr1 Ge4 Mo1' _cell_volume 125.76660386 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.95328778 4.95328778 2.99990986 1 Ge Ge1 1 4.95328778 2.99990986 4.95328778 1 Ge Ge2 1 2.99990986 4.95328778 4.95328778 1 Ge Ge3 1 2.99990986 2.99990986 2.99990986 1 Mo Mo4 1 5.96489823 5.96489823 5.96489823 1 Sr Sr5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ge4MoSr
F-43m
216
cubic
-43m
6,260.231006
false
[CIF] data_AlInSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71419301 _cell_length_b 5.71419301 _cell_length_c 5.71419301 _cell_angle_alpha 148.23212818 _cell_angle_beta 129.92243156 _cell_angle_gamma 60.53196104 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlInSi2 _chemical_formula_sum 'Al1 In1 Si2' _cell_volume 74.66575747 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 -0.00000000 4.62865711 1 In In1 1 0.00000000 2.41842737 2.59318626 1 Si Si2 1 -0.00000000 0.00000000 0.35501176 1 Si Si3 1 1.56391499 0.00000000 2.29378430 1 [/CIF]
AlInSi2
Imm2
44
orthorhombic
mm2
4,402.792184
false
[CIF] data_YCrMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37398516 _cell_length_b 4.37398516 _cell_length_c 3.34475678 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCrMo _chemical_formula_sum 'Y1 Cr1 Mo1' _cell_volume 55.41786421 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24027853 1 Mo Mo1 1 2.18699258 1.26266075 0.85843865 1 Y Y2 1 -0.00000000 2.52532151 2.24603960 1 [/CIF]
CrMoY
P3m1
156
trigonal
3m
7,097.323702
false
[CIF] data_AgSn2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84634058 _cell_length_b 4.84634058 _cell_length_c 4.84634058 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgSn2W _chemical_formula_sum 'Ag1 Sn2 W1' _cell_volume 80.48719578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 1.71344015 1.71344015 1.71344015 1 Sn Sn2 1 5.14032044 5.14032044 5.14032044 1 W W3 1 3.42688029 3.42688029 3.42688029 1 [/CIF]
AgSn2W
Fm-3m
225
cubic
m-3m
10,916.494715
false
[CIF] data_NaVF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80643600 _cell_length_b 7.98550600 _cell_length_c 5.55786000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaVF3 _chemical_formula_sum 'Na4 V4 F12' _cell_volume 257.70312603 _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 0.36876094 1.99637650 2.67062398 1 Na Na1 1 3.27197894 1.99637650 0.10830602 1 Na Na2 1 5.43767506 5.98912950 2.88723602 1 Na Na3 1 2.53445706 5.98912950 5.44955398 1 V V4 1 2.90321800 0.00000000 2.77893000 1 V V5 1 0.00000000 3.99275300 0.00000000 1 V V6 1 2.90321800 3.99275300 2.77893000 1 V V7 1 0.00000000 0.00000000 0.00000000 1 F F8 1 2.61368588 1.99637650 3.47106698 1 F F9 1 5.51690388 1.99637650 4.86572302 1 F F10 1 3.19275012 5.98912950 2.08679302 1 F F11 1 0.28953212 5.98912950 0.69213698 1 F F12 1 1.77389523 0.50612137 1.05251418 1 F F13 1 4.67711323 3.48663163 1.72641582 1 F F14 1 4.03254077 4.49887437 4.50534582 1 F F15 1 1.12932277 7.47938463 3.83144418 1 F F16 1 4.03254077 7.47938463 4.50534582 1 F F17 1 1.12932277 4.49887437 3.83144418 1 F F18 1 1.77389523 3.48663163 1.05251418 1 F F19 1 4.67711323 0.50612137 1.72641582 1 [/CIF]
F12Na4V4
Pnma
62
orthorhombic
mmm
3,374.557948
false
[CIF] data_La2VSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48673170 _cell_length_b 3.48673170 _cell_length_c 8.33611956 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2VSi _chemical_formula_sum 'La2 V1 Si1' _cell_volume 101.34468922 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 7.71457548 1 La La1 1 1.74336585 1.74336585 2.86137854 1 Si Si2 1 0.00000000 0.00000000 4.74553496 1 V V3 1 1.74336585 1.74336585 5.51880992 1 [/CIF]
La2SiV
P4mm
99
tetragonal
4mm
5,846.811948
false
[CIF] data_Sr2ScTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.77898750 _cell_length_b 10.77898750 _cell_length_c 10.77898750 _cell_angle_alpha 22.29070889 _cell_angle_beta 22.29070889 _cell_angle_gamma 22.29070889 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2ScTe _chemical_formula_sum 'Sr2 Sc1 Te1' _cell_volume 158.01031708 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 24.29493308 1 Sr Sr1 1 -0.00000000 0.00000000 0.34224427 1 Sr Sr2 1 -0.00000000 -0.00000000 7.20821271 1 Te Te3 1 0.00000000 0.00000000 15.43636764 1 [/CIF]
ScSr2Te
R3m
160
trigonal
3m
3,655.006263
false
[CIF] data_BaCrCdPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22540501 _cell_length_b 5.22540501 _cell_length_c 5.22540501 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCrCdPd _chemical_formula_sum 'Ba1 Cr1 Cd1 Pd1' _cell_volume 100.88924574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.54237898 5.54237898 5.54237898 1 Cd Cd1 1 3.69491932 3.69491932 3.69491932 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 1.84745966 1.84745966 1.84745966 1 [/CIF]
BaCdCrPd
F-43m
216
cubic
-43m
6,717.820351
false
[CIF] data_Tl2CdAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45355297 _cell_length_b 3.94513644 _cell_length_c 8.08948871 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2CdAs _chemical_formula_sum 'Tl2 Cd1 As1' _cell_volume 110.21716155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.39200127 1 Cd Cd1 1 1.72677649 1.97256822 5.70782763 1 Tl Tl2 1 0.00000000 0.00000000 7.76746210 1 Tl Tl3 1 1.72677649 1.97256822 2.35643077 1 [/CIF]
AsCdTl2
Pmm2
25
orthorhombic
mm2
8,980.870086
false
[CIF] data_RbTl3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.20628048 _cell_length_b 6.20628048 _cell_length_c 6.20628048 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbTl3Pt _chemical_formula_sum 'Rb1 Tl3 Pt1' _cell_volume 239.05299887 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.00000000 3.10314024 0.00000000 1 Tl Tl1 1 0.00000000 0.00000000 3.10314024 1 Tl Tl2 1 3.10314024 0.00000000 0.00000000 1 Rb Rb3 1 0.00000000 0.00000000 0.00000000 1 Pt Pt4 1 3.10314024 3.10314024 3.10314024 1 [/CIF]
PtRbTl3
Pm-3m
221
cubic
m-3m
6,207.939636
false
[CIF] data_LiMgSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69364497 _cell_length_b 4.69364497 _cell_length_c 4.21986465 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgSb2 _chemical_formula_sum 'Li1 Mg1 Sb2' _cell_volume 92.96489730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 2.34682249 2.34682249 0.00000000 1 Sb Sb2 1 2.34682249 0.00000000 2.10993232 1 Sb Sb3 1 0.00000000 2.34682249 2.10993232 1 [/CIF]
LiMgSb2
P4/mmm
123
tetragonal
4/mmm
4,907.870502
false
[CIF] data_CrCdSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68906873 _cell_length_b 5.68906873 _cell_length_c 5.68906873 _cell_angle_alpha 135.25703152 _cell_angle_beta 135.25703152 _cell_angle_gamma 65.13109191 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCdSn2 _chemical_formula_sum 'Cr1 Cd1 Sn2' _cell_volume 89.92006832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.16531752 2.39730594 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 2.16531752 -0.00000000 2.39730594 1 Sn Sn3 1 0.00000000 -0.00000000 4.79461188 1 [/CIF]
CdCrSn2
I-4m2
119
tetragonal
-42m
7,420.474762
false
[CIF] data_VCrTcPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49306845 _cell_length_b 4.49306845 _cell_length_c 4.49306845 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCrTcPb _chemical_formula_sum 'V1 Cr1 Tc1 Pb1' _cell_volume 64.13780712 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.76561876 4.76561876 4.76561875 1 Pb Pb1 1 3.17707917 3.17707917 3.17707917 1 Tc Tc2 1 1.58853959 1.58853958 1.58853959 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrPbTcV
F-43m
216
cubic
-43m
10,590.215668
false
[CIF] data_Ti2CuMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25669087 _cell_length_b 3.25669087 _cell_length_c 5.79859614 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CuMo _chemical_formula_sum 'Ti2 Cu1 Mo1' _cell_volume 61.50011606 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 2.89065700 1 Mo Mo1 1 1.62834544 1.62834544 4.37541497 1 Ti Ti2 1 0.00000000 0.00000000 5.71802987 1 Ti Ti3 1 1.62834544 1.62834544 1.51238851 1 [/CIF]
CuMoTi2
P4mm
99
tetragonal
4mm
6,891.62913
false
[CIF] data_ReSnBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62907275 _cell_length_b 4.62907275 _cell_length_c 3.14428015 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSnBr _chemical_formula_sum 'Re1 Sn1 Br1' _cell_volume 58.34986813 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 2.31453638 1.33629820 0.00000000 1 Sn Sn2 1 -0.00000000 2.67259640 1.57214008 1 [/CIF]
BrReSn
P-6m2
187
hexagonal
-6m2
10,951.358146
false
[CIF] data_KZrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25932883 _cell_length_b 4.25932883 _cell_length_c 7.86626319 _cell_angle_alpha 104.73499372 _cell_angle_beta 104.73499372 _cell_angle_gamma 59.11321870 _symmetry_Int_Tables_number 1 _chemical_formula_structural KZrRu2 _chemical_formula_sum 'K1 Zr1 Ru2' _cell_volume 117.11794497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.94817130 -0.00000000 1.38654636 1 Ru Ru1 1 5.09278242 -0.00000000 6.24793978 1 Ru Ru2 1 0.12532123 -0.00000000 6.25416674 1 Zr Zr3 1 2.60879343 -0.00000000 4.91754595 1 [/CIF]
KRu2Zr
Cm
8
monoclinic
m
4,713.76643
false
[CIF] data_AlC3F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70310523 _cell_length_b 3.70310523 _cell_length_c 3.70310523 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlC3F _chemical_formula_sum 'Al1 C3 F1' _cell_volume 50.78063886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 1.85155262 0.00000000 1 C C1 1 0.00000000 0.00000000 1.85155262 1 C C2 1 1.85155262 0.00000000 0.00000000 1 Al Al3 1 1.85155262 1.85155262 1.85155262 1 F F4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
C3AlF
Pm-3m
221
cubic
m-3m
2,681.813431
false
[CIF] data_CaMgGeTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21537482 _cell_length_b 5.21537482 _cell_length_c 5.21537482 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMgGeTe _chemical_formula_sum 'Ca1 Mg1 Ge1 Te1' _cell_volume 100.30938765 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.68782690 3.68782690 3.68782690 1 Ge Ge1 1 1.84391345 1.84391345 1.84391345 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 5.53174035 5.53174035 5.53174035 1 [/CIF]
CaGeMgTe
F-43m
216
cubic
-43m
4,380.615212
false
[CIF] data_TbSbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20167620 _cell_length_b 4.20167620 _cell_length_c 4.20167620 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbSbO3 _chemical_formula_sum 'Tb1 Sb1 O3' _cell_volume 74.17674012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.10083810 1 O O1 1 2.10083810 0.00000000 0.00000000 1 O O2 1 0.00000000 2.10083810 0.00000000 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 Tb Tb4 1 2.10083810 2.10083810 2.10083810 1 [/CIF]
O3SbTb
Pm-3m
221
cubic
m-3m
7,357.992201
false
[CIF] data_Hf5Zr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.68186840 _cell_length_b 8.68186840 _cell_length_c 6.22974034 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf5Zr4 _chemical_formula_sum 'Hf10 Zr8' _cell_volume 406.65580309 _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 Hf Hf0 1 2.90681890 0.00000000 4.67230526 1 Hf Hf1 1 -1.45340945 2.51737901 4.67230526 1 Hf Hf2 1 2.88752475 5.00133958 4.67230526 1 Hf Hf3 1 5.77504950 0.00000000 1.55743509 1 Hf Hf4 1 -2.88752475 5.00133958 1.55743509 1 Hf Hf5 1 1.45340945 2.51737901 1.55743509 1 Hf Hf6 1 -0.00000000 5.01247906 3.11487017 1 Hf Hf7 1 4.34093420 2.50623953 0.00000000 1 Hf Hf8 1 4.34093420 2.50623953 3.11487017 1 Hf Hf9 1 -0.00000000 5.01247906 0.00000000 1 Zr Zr10 1 0.00000000 0.00000000 3.11487017 1 Zr Zr11 1 0.00000000 0.00000000 0.00000000 1 Zr Zr12 1 5.77866602 0.00000000 4.67230526 1 Zr Zr13 1 -2.88933301 5.00447157 4.67230526 1 Zr Zr14 1 1.45160119 2.51424701 4.67230526 1 Zr Zr15 1 2.90320238 0.00000000 1.55743509 1 Zr Zr16 1 -1.45160119 2.51424701 1.55743509 1 Zr Zr17 1 2.88933301 5.00447157 1.55743509 1 [/CIF]
Hf10Zr8
P6_3/mcm
193
hexagonal
6/mmm
10,268.498013
false
[CIF] data_Co2RhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66542698 _cell_length_b 3.63246115 _cell_length_c 5.30171477 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.11838252 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2RhW _chemical_formula_sum 'Co2 Rh1 W1' _cell_volume 51.32174171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.25357735 1.81623058 3.97647923 1 Co Co1 1 1.30836961 1.81623058 1.32422557 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 -0.05174001 0.00000000 2.65035240 1 [/CIF]
Co2RhW
P2/m
10
monoclinic
2/m
13,091.407808
false
[CIF] data_LiTlAgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14998677 _cell_length_b 5.14998677 _cell_length_c 5.14998677 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTlAgPb _chemical_formula_sum 'Li1 Tl1 Ag1 Pb1' _cell_volume 96.58358976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.82079529 1.82079529 1.82079529 1 Li Li1 1 0.00000000 -0.00000000 0.00000000 1 Pb Pb2 1 5.46238586 5.46238586 5.46238586 1 Tl Tl3 1 3.64159057 3.64159057 3.64159057 1 [/CIF]
AgLiPbTl
F-43m
216
cubic
-43m
9,050.143123
false
[CIF] data_ZrTaCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72960894 _cell_length_b 5.72960894 _cell_length_c 5.72960894 _cell_angle_alpha 147.70143902 _cell_angle_beta 147.70143902 _cell_angle_gamma 46.32629791 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaCu _chemical_formula_sum 'Zr1 Ta1 Cu1' _cell_volume 53.51355415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.41355920 1 Ta Ta1 1 0.00000000 0.00000000 3.69807379 1 Zr Zr2 1 0.00000000 -0.00000000 6.95931377 1 [/CIF]
CuTaZr
I4mm
107
tetragonal
4mm
10,417.410393
false
[CIF] data_SnSbTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.40796106 _cell_length_b 8.40796106 _cell_length_c 8.40796106 _cell_angle_alpha 29.48521582 _cell_angle_beta 29.48521582 _cell_angle_gamma 29.48521582 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnSbTe2 _chemical_formula_sum 'Sn1 Sb1 Te2' _cell_volume 127.45343461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 -0.00000000 -0.00000000 12.05516349 1 Sn Sn1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 -0.00000000 0.00000000 18.11361971 1 Te Te3 1 -0.00000000 0.00000000 5.99670726 1 [/CIF]
SbSnTe2
R-3m
166
trigonal
-3m
6,457.883236
false
[CIF] data_Zr2ReHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74692597 _cell_length_b 5.74692597 _cell_length_c 5.74692597 _cell_angle_alpha 144.93493130 _cell_angle_beta 131.81632613 _cell_angle_gamma 60.97147532 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ReHg _chemical_formula_sum 'Zr2 Re1 Hg1' _cell_volume 80.45396333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.73124594 0.00000000 0.19951202 1 Re Re1 1 0.00000000 0.00000000 2.55984666 1 Zr Zr2 1 1.73124594 0.00000000 4.68794770 1 Zr Zr3 1 0.00000000 0.00000000 7.41002833 1 [/CIF]
HgReZr2
Imm2
44
orthorhombic
mm2
11,749.52961
false
[CIF] data_FeCuSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57794451 _cell_length_b 4.31686467 _cell_length_c 4.74766395 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCuSb2 _chemical_formula_sum 'Fe1 Cu1 Sb2' _cell_volume 73.33005421 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.15843234 2.37383197 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 1.78897226 0.00000000 2.37383197 1 Sb Sb3 1 1.78897226 2.15843234 0.00000000 1 [/CIF]
CuFeSb2
Pmmm
47
orthorhombic
mmm
8,218.020561
false
[CIF] data_LaTaMnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63581838 _cell_length_b 4.63581838 _cell_length_c 4.63581838 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTaMnPt _chemical_formula_sum 'La1 Ta1 Mn1 Pt1' _cell_volume 70.44728173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.63900931 1.63900931 1.63900931 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 4.91702792 4.91702792 4.91702792 1 Ta Ta3 1 3.27801861 3.27801861 3.27801861 1 [/CIF]
LaMnPtTa
F-43m
216
cubic
-43m
13,432.744788
false
[CIF] data_HfZrGaCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73439081 _cell_length_b 4.73439081 _cell_length_c 4.73439081 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrGaCu _chemical_formula_sum 'Hf1 Zr1 Ga1 Cu1' _cell_volume 75.03732058 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 5.02157978 5.02157978 5.02157978 1 Hf Hf2 1 3.34771985 3.34771985 3.34771985 1 Zr Zr3 1 1.67385992 1.67385992 1.67385992 1 [/CIF]
CuGaHfZr
F-43m
216
cubic
-43m
8,917.815955
false
[CIF] data_ScBiAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43865578 _cell_length_b 3.43865578 _cell_length_c 7.39165698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBiAu2 _chemical_formula_sum 'Sc1 Bi1 Au2' _cell_volume 87.40156562 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.71932789 1.71932789 1.55907719 1 Au Au1 1 1.71932789 1.71932789 5.83257979 1 Bi Bi2 1 0.00000000 0.00000000 3.69582849 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au2BiSc
P4/mmm
123
tetragonal
4/mmm
12,308.847377
false
[CIF] data_CoOsPtAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41116381 _cell_length_b 4.41116381 _cell_length_c 4.41116381 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoOsPtAu _chemical_formula_sum 'Co1 Os1 Pt1 Au1' _cell_volume 60.69383199 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.11916384 3.11916384 3.11916384 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 4.67874576 4.67874576 4.67874576 1 Pt Pt3 1 1.55958192 1.55958192 1.55958192 1 [/CIF]
AuCoOsPt
F-43m
216
cubic
-43m
17,543.141868
false
[CIF] data_CaTeW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80797056 _cell_length_b 4.80797056 _cell_length_c 4.80797056 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTeW2 _chemical_formula_sum 'Ca1 Te1 W2' _cell_volume 78.59056349 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Te Te1 1 5.09962289 5.09962289 5.09962289 1 W W2 1 3.39974859 3.39974859 3.39974859 1 W W3 1 1.69987430 1.69987430 1.69987430 1 [/CIF]
CaTeW2
F-43m
216
cubic
-43m
11,311.572715
false
[CIF] data_Al2CdTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.42790027 _cell_length_b 10.42790027 _cell_length_c 10.42790027 _cell_angle_alpha 17.52206857 _cell_angle_beta 17.52206857 _cell_angle_gamma 17.52206857 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CdTe _chemical_formula_sum 'Al2 Cd1 Te1' _cell_volume 89.70905948 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.79590101 1 Al Al1 1 -0.00000000 0.00000000 23.00015560 1 Cd Cd2 1 -0.00000000 -0.00000000 -0.00000000 1 Te Te3 1 -0.00000000 -0.00000000 15.39802830 1 [/CIF]
Al2CdTe
R-3m
166
trigonal
-3m
5,441.540045
false
[CIF] data_RbOsW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62509540 _cell_length_b 4.62509540 _cell_length_c 4.62509540 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbOsW2 _chemical_formula_sum 'Rb1 Os1 W2' _cell_volume 69.95956276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.27043632 3.27043632 3.27043632 1 Rb Rb1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 1.63521816 1.63521816 1.63521816 1 W W3 1 4.90565448 4.90565448 4.90565448 1 [/CIF]
OsRbW2
Fm-3m
225
cubic
m-3m
15,271.021277
false
[CIF] data_CdB2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84720924 _cell_length_b 2.84720924 _cell_length_c 6.12491483 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdB2Mo _chemical_formula_sum 'Cd1 B2 Mo1' _cell_volume 49.65223736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 1.42360462 1.42360462 0.25510460 1 B B1 1 0.00000000 0.00000000 1.03974956 1 Cd Cd2 1 1.42360462 1.42360462 2.77323385 1 Mo Mo3 1 0.00000000 0.00000000 5.11928430 1 [/CIF]
B2CdMo
P4mm
99
tetragonal
4mm
7,691.745264
false
[CIF] data_BaPbW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97600462 _cell_length_b 4.97600462 _cell_length_c 4.97600462 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPbW2 _chemical_formula_sum 'Ba1 Pb1 W2' _cell_volume 87.12189773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 3.51856661 3.51856661 3.51856661 1 W W2 1 5.27784992 5.27784992 5.27784992 1 W W3 1 1.75928331 1.75928331 1.75928331 1 [/CIF]
BaPbW2
Fm-3m
225
cubic
m-3m
13,574.630234
false
[CIF] data_ScRe2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05643990 _cell_length_b 3.05643990 _cell_length_c 8.01652466 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRe2Sn _chemical_formula_sum 'Sc1 Re2 Sn1' _cell_volume 74.88896938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.00000000 0.00000000 0.28859705 1 Re Re1 1 1.52821995 1.52821995 1.77111989 1 Sc Sc2 1 0.00000000 0.00000000 3.69278443 1 Sn Sn3 1 1.52821995 1.52821995 6.27228562 1 [/CIF]
Re2ScSn
P4mm
99
tetragonal
4mm
11,886.685637
false
[CIF] data_Cr3TeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88330249 _cell_length_b 4.88330249 _cell_length_c 4.88330249 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3TeAs _chemical_formula_sum 'Cr3 Te1 As1' _cell_volume 116.45037216 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.44165124 0.00000000 1 Cr Cr1 1 0.00000000 0.00000000 2.44165124 1 Cr Cr2 1 2.44165124 0.00000000 0.00000000 1 As As3 1 0.00000000 0.00000000 0.00000000 1 Te Te4 1 2.44165124 2.44165124 2.44165124 1 [/CIF]
AsCr3Te
Pm-3m
221
cubic
m-3m
5,112.218052
false
[CIF] data_Be2CrB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12391954 _cell_length_b 3.12391954 _cell_length_c 3.28526900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CrB _chemical_formula_sum 'Be2 Cr1 B1' _cell_volume 32.06052390 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 0.00000000 1.56195977 1.64263450 1 Be Be2 1 1.56195977 0.00000000 1.64263450 1 Cr Cr3 1 1.56195977 1.56195977 0.00000000 1 [/CIF]
BBe2Cr
P4/mmm
123
tetragonal
4/mmm
4,186.582458
false
[CIF] data_Sc2BBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64565955 _cell_length_b 4.64565955 _cell_length_c 4.64565955 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2BBr _chemical_formula_sum 'Sc2 B1 Br1' _cell_volume 70.89688303 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Br Br1 1 4.92746606 4.92746606 4.92746606 1 Sc Sc2 1 3.28497737 3.28497737 3.28497737 1 Sc Sc3 1 1.64248869 1.64248869 1.64248869 1 [/CIF]
BBrSc2
F-43m
216
cubic
-43m
4,230.621784
false
[CIF] data_MnSnP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45170063 _cell_length_b 4.45170063 _cell_length_c 4.45170063 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSnP2 _chemical_formula_sum 'Mn1 Sn1 P2' _cell_volume 62.38251129 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 4.72174155 4.72174155 4.72174155 1 P P2 1 1.57391385 1.57391385 1.57391385 1 Sn Sn3 1 3.14782770 3.14782770 3.14782770 1 [/CIF]
MnP2Sn
Fm-3m
225
cubic
m-3m
6,271.239137
false
[CIF] data_BeMo2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71867537 _cell_length_b 2.71867537 _cell_length_c 8.04793342 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 106.27024774 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeMo2W _chemical_formula_sum 'Be1 Mo2 W1' _cell_volume 57.10157708 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 2.00603239 1 Mo Mo1 1 1.63101460 0.00000000 0.22915750 1 Mo Mo2 1 0.00000000 0.00000000 6.04072885 1 W W3 1 1.63101460 0.00000000 3.79598139 1 [/CIF]
BeMo2W
Cmm2
35
orthorhombic
mm2
11,189.344895
false
[CIF] data_Tc2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95510450 _cell_length_b 5.95510450 _cell_length_c 5.95510450 _cell_angle_alpha 151.00403193 _cell_angle_beta 151.00403193 _cell_angle_gamma 41.46956071 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2Sn _chemical_formula_sum 'Tc2 Sn1' _cell_volume 49.51392491 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.00000000 1 Tc Tc1 1 -0.00000000 0.00000000 7.55793706 1 Tc Tc2 1 -0.00000000 0.00000000 3.58083922 1 [/CIF]
SnTc2
I4/mmm
139
tetragonal
4/mmm
10,615.151427
false
[CIF] data_Ba(ZnGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.25322890 _cell_length_b 6.25322890 _cell_length_c 6.25322890 _cell_angle_alpha 137.03950805 _cell_angle_beta 137.03950805 _cell_angle_gamma 62.37726833 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(ZnGe)2 _chemical_formula_sum 'Ba1 Zn2 Ge2' _cell_volume 112.19318490 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zn Zn1 1 0.00000000 2.28981000 2.67471550 1 Zn Zn2 1 2.28981000 -0.00000000 2.67471550 1 Ge Ge3 1 0.00000000 -0.00000000 4.02418436 1 Ge Ge4 1 0.00000000 -0.00000000 6.67467764 1 [/CIF]
BaGe2Zn2
I4/mmm
139
tetragonal
4/mmm
6,118.126096
false
[CIF] data_CdPdCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98553070 _cell_length_b 4.98553070 _cell_length_c 4.56418646 _cell_angle_alpha 113.24047416 _cell_angle_beta 113.24047416 _cell_angle_gamma 96.48974021 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdPdCl2 _chemical_formula_sum 'Cd1 Pd1 Cl2' _cell_volume 90.80043428 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 3.32010649 0.00000000 0.00000000 1 Cl Cl1 1 0.30785601 1.85959735 1.83834495 1 Cl Cl2 1 0.30785601 -1.85959735 1.83834495 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdCl2Pd
C2/m
12
monoclinic
2/m
5,298.648749
false
[CIF] data_K2InAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94604810 _cell_length_b 3.94604810 _cell_length_c 9.87819511 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2InAg _chemical_formula_sum 'K2 In1 Ag1' _cell_volume 153.81629613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.64219429 1 In In1 1 1.97302405 1.97302405 6.70603876 1 K K2 1 0.00000000 0.00000000 9.19280474 1 K K3 1 1.97302405 1.97302405 3.15444998 1 [/CIF]
AgInK2
P4mm
99
tetragonal
4mm
3,248.210082
false
[CIF] data_MgCrMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14980111 _cell_length_b 5.14980111 _cell_length_c 2.60726617 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 117.27975633 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCrMo2 _chemical_formula_sum 'Mg1 Cr1 Mo2' _cell_volume 61.45541822 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 2.68003596 0.00000000 0.00000000 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 1.34001798 2.19874162 1.30363308 1 Mo Mo3 1 1.34001798 -2.19874161 1.30363308 1 [/CIF]
CrMgMo2
Cmmm
65
orthorhombic
mmm
7,247.393768
false
[CIF] data_CaLaZrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14243384 _cell_length_b 5.14243384 _cell_length_c 5.14243384 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLaZrRe _chemical_formula_sum 'Ca1 La1 Zr1 Re1' _cell_volume 96.15926633 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 3.63624984 3.63624984 3.63624984 1 Re Re2 1 1.81812492 1.81812492 1.81812492 1 Zr Zr3 1 5.45437476 5.45437476 5.45437476 1 [/CIF]
CaLaReZr
F-43m
216
cubic
-43m
7,881.653916
false
[CIF] data_CaP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13185701 _cell_length_b 4.13185701 _cell_length_c 4.13185701 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaP3 _chemical_formula_sum 'Ca1 P3' _cell_volume 70.54006423 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 2.06592851 2.06592851 0.00000000 1 P P2 1 2.06592851 0.00000000 2.06592851 1 P P3 1 0.00000000 2.06592851 2.06592851 1 [/CIF]
CaP3
Pm-3m
221
cubic
m-3m
3,130.852128
false
[CIF] data_NaCdCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67540924 _cell_length_b 4.67540924 _cell_length_c 4.67540924 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCdCu _chemical_formula_sum 'Na1 Cd1 Cu1' _cell_volume 72.26764378 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.65300679 1.65300679 1.65300679 1 Cu Cu1 1 3.30601358 3.30601358 3.30601358 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdCuNa
F-43m
216
cubic
-43m
4,571.324943
false
[CIF] data_Sr4CdTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.90802101 _cell_length_b 6.90802101 _cell_length_c 6.90802101 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4CdTc _chemical_formula_sum 'Sr4 Cd1 Tc1' _cell_volume 233.10197396 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.44235425 2.44235425 2.44235425 1 Sr Sr1 1 3.65497128 3.65497128 6.11444572 1 Sr Sr2 1 3.65497128 6.11444572 3.65497128 1 Sr Sr3 1 6.11444572 3.65497128 3.65497128 1 Sr Sr4 1 6.11444572 6.11444572 6.11444572 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdSr4Tc
F-43m
216
cubic
-43m
4,002.051901
false
[CIF] data_Zr2ReSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70245396 _cell_length_b 4.70245396 _cell_length_c 4.70245396 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ReSe _chemical_formula_sum 'Zr2 Re1 Se1' _cell_volume 73.52899972 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Zr Zr1 1 4.98770562 4.98770562 4.98770562 1 Zr Zr2 1 3.32513708 3.32513708 3.32513708 1 Re Re3 1 1.66256854 1.66256854 1.66256854 1 [/CIF]
ReSeZr2
F-43m
216
cubic
-43m
10,108.694489
false
[CIF] data_GaBRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66040106 _cell_length_b 3.66040106 _cell_length_c 3.27594753 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBRh _chemical_formula_sum 'Ga1 B1 Rh1' _cell_volume 38.01236708 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 1.83020053 1.05666677 1.63797376 1 Rh Rh2 1 -0.00000000 2.11333354 0.00000000 1 [/CIF]
BGaRh
P-6m2
187
hexagonal
-6m2
8,013.404049
false
[CIF] data_Li2SnTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02689077 _cell_length_b 5.02689077 _cell_length_c 5.02689077 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SnTe _chemical_formula_sum 'Li2 Sn1 Te1' _cell_volume 89.82212948 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.33182283 5.33182283 5.33182283 1 Li Li1 1 1.77727427 1.77727428 1.77727428 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 3.55454855 3.55454855 3.55454855 1 [/CIF]
Li2SnTe
Fm-3m
225
cubic
m-3m
4,810.161853
false
[CIF] data_Mg2GaPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02982877 _cell_length_b 3.74026700 _cell_length_c 6.05752801 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2GaPt _chemical_formula_sum 'Mg2 Ga1 Pt1' _cell_volume 68.64614000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 1.51491438 1.87013350 1.61685981 1 Mg Mg2 1 1.51491438 1.87013350 4.44066820 1 Pt Pt3 1 0.00000000 0.00000000 3.02876401 1 [/CIF]
GaMg2Pt
Pmmm
47
orthorhombic
mmm
7,581.506734
false
[CIF] data_Ta2OsPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05822067 _cell_length_b 3.05822067 _cell_length_c 8.17237018 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2OsPb _chemical_formula_sum 'Ta2 Os1 Pb1' _cell_volume 76.43383827 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Pb Pb1 1 0.00000000 0.00000000 4.08618509 1 Ta Ta2 1 1.52911034 1.52911034 6.46903428 1 Ta Ta3 1 1.52911034 1.52911034 1.70333590 1 [/CIF]
OsPbTa2
P4/mmm
123
tetragonal
4/mmm
16,496.490524
false
[CIF] data_BaHfW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87831534 _cell_length_b 4.87831534 _cell_length_c 4.87831534 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHfW _chemical_formula_sum 'Ba1 Hf1 W1' _cell_volume 82.09082374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 3.44948986 3.44948986 3.44948986 1 W W2 1 1.72474493 1.72474493 1.72474493 1 [/CIF]
BaHfW
F-43m
216
cubic
-43m
10,107.09761
false
[CIF] data_AlB2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13184343 _cell_length_b 4.13184343 _cell_length_c 4.13184343 _cell_angle_alpha 127.52259284 _cell_angle_beta 127.52259284 _cell_angle_gamma 77.39969523 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlB2Pd _chemical_formula_sum 'Al1 B2 Pd1' _cell_volume 43.04185564 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 1.82673696 -0.00000000 1.61231156 1 B B2 1 -0.00000000 1.82673696 1.61231156 1 Pd Pd3 1 0.00000000 -0.00000000 3.22462312 1 [/CIF]
AlB2Pd
I4/mmm
139
tetragonal
4/mmm
5,980.751487
false
[CIF] data_YNbCrSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77584918 _cell_length_b 4.77584918 _cell_length_c 4.77584918 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNbCrSn _chemical_formula_sum 'Y1 Nb1 Cr1 Sn1' _cell_volume 77.02590542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 3.37703534 3.37703534 3.37703534 1 Sn Sn2 1 5.06555301 5.06555301 5.06555301 1 Y Y3 1 1.68851767 1.68851767 1.68851767 1 [/CIF]
CrNbSnY
F-43m
216
cubic
-43m
7,599.656965
false
[CIF] data_TeWCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17712459 _cell_length_b 7.17712459 _cell_length_c 7.17712459 _cell_angle_alpha 154.30970553 _cell_angle_beta 154.30970553 _cell_angle_gamma 36.64960938 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeWCl _chemical_formula_sum 'Te1 W1 Cl1' _cell_volume 69.38326414 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 12.96991704 1 Te Te1 1 0.00000000 -0.00000000 9.71621543 1 W W2 1 0.00000000 -0.00000000 4.56654225 1 [/CIF]
ClTeW
I4mm
107
tetragonal
4mm
8,302.137203
false
[CIF] data_HfGa2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20318374 _cell_length_b 3.20318374 _cell_length_c 6.49438435 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGa2Os _chemical_formula_sum 'Hf1 Ga2 Os1' _cell_volume 66.63489066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.37733859 1 Ga Ga1 1 1.60159187 1.60159187 1.45695681 1 Hf Hf2 1 0.00000000 0.00000000 3.37009613 1 Os Os3 1 1.60159187 1.60159187 5.03156935 1 [/CIF]
Ga2HfOs
P4mm
99
tetragonal
4mm
12,663.504242
false
[CIF] data_LaAl2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59351308 _cell_length_b 4.59351308 _cell_length_c 4.48145875 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAl2Hg _chemical_formula_sum 'La1 Al2 Hg1' _cell_volume 94.56040378 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.29675654 2.24072937 1 Al Al1 1 2.29675654 0.00000000 2.24072937 1 Hg Hg2 1 2.29675654 2.29675654 0.00000000 1 La La3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2HgLa
P4/mmm
123
tetragonal
4/mmm
6,909.374988
false
[CIF] data_YTi2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08958679 _cell_length_b 3.08958679 _cell_length_c 8.31777929 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTi2Ga _chemical_formula_sum 'Y1 Ti2 Ga1' _cell_volume 79.39774926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 1.54479340 1.54479340 1.72968328 1 Ti Ti2 1 1.54479340 1.54479340 6.58809601 1 Y Y3 1 0.00000000 0.00000000 4.15888965 1 [/CIF]
GaTi2Y
P4/mmm
123
tetragonal
4/mmm
5,319.791221
false
[CIF] data_TiBe2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03544804 _cell_length_b 4.03544804 _cell_length_c 2.91423198 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 98.91465207 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBe2Ir _chemical_formula_sum 'Ti1 Be2 Ir1' _cell_volume 46.88452671 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.31154931 1.53331297 1.45711599 1 Be Be1 1 1.31154931 -1.53331297 1.45711599 1 Ir Ir2 1 2.62309861 -0.00000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2IrTi
Cmmm
65
orthorhombic
mmm
9,141.587895
false