Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files
xet
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_Tl4NiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22247428 _cell_length_b 6.22247428 _cell_length_c 6.22247428 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl4NiSb _chemical_formula_sum 'Tl4 Ni1 Sb1' _cell_volume 170.36262882 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 2.19997688 2.19997688 2.19997688 1 Tl Tl2 1 3.29987744 3.29987744 5.50003008 1 Tl Tl3 1 3.29987744 5.50003008 3.29987744 1 Tl Tl4 1 5.50003008 3.29987744 3.29987744 1 Tl Tl5 1 5.50003008 5.50003008 5.50003008 1 [/CIF]
NiSbTl4
F-43m
216
cubic
-43m
9,727.460469
false
[CIF] data_LaAs2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06741135 _cell_length_b 5.06741135 _cell_length_c 5.06741135 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAs2Au _chemical_formula_sum 'La1 As2 Au1' _cell_volume 92.01179054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.79160046 1.79160047 1.79160046 1 As As1 1 0.00000000 0.00000000 0.00000000 1 Au Au2 1 5.37480140 5.37480140 5.37480140 1 La La3 1 3.58320093 3.58320093 3.58320093 1 [/CIF]
As2AuLa
F-43m
216
cubic
-43m
8,765.714968
false
[CIF] data_Hf4ReSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52230139 _cell_length_b 5.52230139 _cell_length_c 5.52230139 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf4ReSi _chemical_formula_sum 'Hf4 Re1 Si1' _cell_volume 119.08178011 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 4.87001492 4.87001492 2.93969860 1 Hf Hf1 1 4.87001492 2.93969860 4.87001492 1 Hf Hf2 1 2.93969860 4.87001492 4.87001492 1 Hf Hf3 1 2.93969860 2.93969860 2.93969860 1 Re Re4 1 5.85728514 5.85728514 5.85728514 1 Si Si5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hf4ReSi
F-43m
216
cubic
-43m
12,944.041805
false
[CIF] data_ScAg2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67750652 _cell_length_b 5.67750652 _cell_length_c 3.13829930 _cell_angle_alpha 105.49495450 _cell_angle_beta 105.49495450 _cell_angle_gamma 124.60229918 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAg2B _chemical_formula_sum 'Sc1 Ag2 B1' _cell_volume 68.13978809 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.41766699 -2.51344052 1.28409079 1 Ag Ag1 1 0.41766699 2.51344052 1.28409079 1 B B2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 2.63904289 -0.00000000 0.00000000 1 [/CIF]
Ag2BSc
C2/m
12
monoclinic
2/m
6,616.425864
false
[CIF] data_Dy2BeGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93165838 _cell_length_b 4.93165838 _cell_length_c 4.93165838 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2BeGa _chemical_formula_sum 'Dy2 Be1 Ga1' _cell_volume 84.81329939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Dy Dy1 1 1.74360454 1.74360454 1.74360454 1 Dy Dy2 1 5.23081363 5.23081363 5.23081363 1 Ga Ga3 1 3.48720909 3.48720909 3.48720909 1 [/CIF]
BeDy2Ga
Fm-3m
225
cubic
m-3m
7,904.633437
false
[CIF] data_TlIrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.49753451 _cell_length_b 6.49753451 _cell_length_c 6.49753451 _cell_angle_alpha 154.09780636 _cell_angle_beta 154.09780636 _cell_angle_gamma 36.95746055 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlIrOs _chemical_formula_sum 'Tl1 Ir1 Os1' _cell_volume 52.27269470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 -0.00000000 0.00000000 0.22854299 1 Os Os1 1 0.00000000 0.00000000 8.00520910 1 Tl Tl2 1 0.00000000 -0.00000000 4.09130925 1 [/CIF]
IrOsTl
I4mm
107
tetragonal
4mm
18,641.75265
false
[CIF] data_KTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.59142820 _cell_length_b 3.97684534 _cell_length_c 11.71778580 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTc2 _chemical_formula_sum 'K4 Tc8' _cell_volume 307.15937988 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.55454615 0.99421134 10.45630487 1 K K1 1 2.74116795 2.98263401 4.59741197 1 K K2 1 3.85026025 0.99421134 7.12037383 1 K K3 1 6.03688205 2.98263401 1.26148093 1 Tc Tc4 1 3.10805838 0.99421134 1.92159594 1 Tc Tc5 1 0.18765572 2.98263401 7.78048884 1 Tc Tc6 1 6.40377248 0.99421134 3.93729696 1 Tc Tc7 1 3.48336982 2.98263401 9.79618986 1 Tc Tc8 1 3.82926358 0.99421134 11.03529028 1 Tc Tc9 1 6.05787872 2.98263401 5.17639738 1 Tc Tc10 1 0.53354948 0.99421134 6.54138842 1 Tc Tc11 1 2.76216462 2.98263401 0.68249552 1 [/CIF]
K4Tc8
Pnma
62
orthorhombic
mmm
5,123.066374
false
[CIF] data_NaBe2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58045092 _cell_length_b 2.58045092 _cell_length_c 8.61732160 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.34758491 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaBe2Re _chemical_formula_sum 'Na1 Be2 Re1' _cell_volume 55.59071217 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.51336077 1 Be Be1 1 1.58250904 0.00000000 6.93827285 1 Na Na2 1 0.00000000 0.00000000 4.38059381 1 Re Re3 1 1.58250904 0.00000000 1.71107658 1 [/CIF]
Be2NaRe
Cmm2
35
orthorhombic
mm2
6,787.277115
false
[CIF] data_LiPbSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24124587 _cell_length_b 5.24124587 _cell_length_c 5.24124587 _cell_angle_alpha 123.26419781 _cell_angle_beta 123.26419781 _cell_angle_gamma 84.43350587 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiPbSe2 _chemical_formula_sum 'Li1 Pb1 Se2' _cell_volume 96.28960739 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 0.00000000 -0.00000000 3.88170945 1 Se Se2 1 2.49028011 -0.00000000 1.94085473 1 Se Se3 1 0.00000000 2.49028011 1.94085473 1 [/CIF]
LiPbSe2
I4/mmm
139
tetragonal
4/mmm
6,416.287722
false
[CIF] data_MnAlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14483377 _cell_length_b 4.14483377 _cell_length_c 2.68671841 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAlTc _chemical_formula_sum 'Mn1 Al1 Tc1' _cell_volume 39.97302535 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.07511906 1 Mn Mn1 1 0.00000000 2.39302089 0.94560820 1 Tc Tc2 1 2.07241689 1.19651045 1.66599115 1 [/CIF]
AlMnTc
P3m1
156
trigonal
3m
7,511.772626
false
[CIF] data_Be2GaSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77789049 _cell_length_b 5.77789049 _cell_length_c 5.77789049 _cell_angle_alpha 145.68643851 _cell_angle_beta 145.68643851 _cell_angle_gamma 49.31274265 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2GaSe _chemical_formula_sum 'Be2 Ga1 Se1' _cell_volume 61.01766482 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70440479 0.00000000 2.62554885 1 Ga Ga2 1 0.00000000 0.00000000 5.25109771 1 Se Se3 1 0.00000000 1.70440479 2.62554885 1 [/CIF]
Be2GaSe
I-4m2
119
tetragonal
-42m
4,536.786051
false
[CIF] data_Tm2Mn3Sb3O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15203595 _cell_length_b 7.15203595 _cell_length_c 7.25780850 _cell_angle_alpha 118.51023090 _cell_angle_beta 118.51023090 _cell_angle_gamma 61.59214761 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2Mn3Sb3O14 _chemical_formula_sum 'Tm2 Mn3 Sb3 O14' _cell_volume 271.49028535 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 1.05531700 -1.83086400 3.01708750 1 Tm Tm1 1 1.05531700 1.83086400 3.01708750 1 Mn Mn2 1 6.14356300 -0.00000000 0.00000000 1 Mn Mn3 1 -2.01646450 0.00000000 3.01708750 1 Mn Mn4 1 0.00000000 0.00000000 0.00000000 1 Sb Sb5 1 4.12709850 -0.00000000 3.01708750 1 Sb Sb6 1 3.07178150 1.83086400 0.00000000 1 Sb Sb7 1 3.07178150 -1.83086400 0.00000000 1 O O8 1 -0.02550496 -0.00000000 2.26191050 1 O O9 1 8.27970196 -0.00000000 3.77226450 1 O O10 1 2.38432412 0.00000000 3.88854909 1 O O11 1 9.91170290 -0.00000000 0.43006772 1 O O12 1 7.35330946 -1.46112834 0.55458292 1 O O13 1 4.96180602 1.50066035 4.06975536 1 O O14 1 4.96180602 -1.50066035 4.06975536 1 O O15 1 7.35330946 1.46112834 0.55458292 1 O O16 1 5.86987288 -0.00000000 2.14562591 1 O O17 1 -1.65750590 -0.00000000 5.60410728 1 O O18 1 0.90088754 1.46112834 5.47959208 1 O O19 1 3.29239098 -1.50066035 1.96441964 1 O O20 1 3.29239098 1.50066035 1.96441964 1 O O21 1 0.90088754 -1.46112834 5.47959208 1 [/CIF]
Mn3O14Sb3Tm2
C2/m
12
monoclinic
2/m
6,678.811844
false
[CIF] data_Hf2CoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98811846 _cell_length_b 2.98811846 _cell_length_c 7.31245214 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CoSi _chemical_formula_sum 'Hf2 Co1 Si1' _cell_volume 65.29180241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.65622607 1 Hf Hf1 1 1.49405923 1.49405923 5.36020460 1 Hf Hf2 1 1.49405923 1.49405923 1.95224754 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CoHf2Si
P4/mmm
123
tetragonal
4/mmm
11,292.032864
false
[CIF] data_KBe4Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96842791 _cell_length_b 4.96842791 _cell_length_c 4.96842791 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBe4Ge _chemical_formula_sum 'K1 Be4 Ge1' _cell_volume 86.72453532 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.38203429 4.38203429 2.64438385 1 Be Be1 1 4.38203429 2.64438385 4.38203429 1 Be Be2 1 2.64438385 4.38203429 4.38203429 1 Be Be3 1 2.64438385 2.64438385 2.64438385 1 Ge Ge4 1 5.26981361 5.26981361 5.26981361 1 K K5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be4GeK
F-43m
216
cubic
-43m
2,829.719786
false
[CIF] data_BaBRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07511817 _cell_length_b 5.07511817 _cell_length_c 5.07511817 _cell_angle_alpha 131.38947182 _cell_angle_beta 131.38947182 _cell_angle_gamma 71.19501600 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBRh2 _chemical_formula_sum 'Ba1 B1 Rh2' _cell_volume 72.02828364 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ba Ba1 1 2.08890896 -0.00000000 2.06335547 1 Rh Rh2 1 0.00000000 -0.00000000 4.12671094 1 Rh Rh3 1 -0.00000000 2.08890896 2.06335547 1 [/CIF]
BBaRh2
I-4m2
119
tetragonal
-42m
8,159.935409
false
[CIF] data_K4BaPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41528130 _cell_length_b 7.41528130 _cell_length_c 7.41528130 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4BaPt _chemical_formula_sum 'K4 Ba1 Pt1' _cell_volume 288.31543559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 K K1 1 6.52596733 6.52596733 3.96082405 1 K K2 1 6.52596733 3.96082405 6.52596733 1 K K3 1 3.96082405 6.52596733 6.52596733 1 K K4 1 3.96082405 3.96082405 3.96082405 1 Pt Pt5 1 7.86509354 7.86509354 7.86509353 1 [/CIF]
BaK4Pt
F-43m
216
cubic
-43m
2,815.244589
false
[CIF] data_CaCd2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27204127 _cell_length_b 5.27204127 _cell_length_c 5.27204127 _cell_angle_alpha 128.55182849 _cell_angle_beta 128.55182849 _cell_angle_gamma 75.73277742 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCd2W _chemical_formula_sum 'Ca1 Cd2 W1' _cell_volume 87.17120973 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 2.28826539 -0.00000000 2.08099148 1 Cd Cd2 1 0.00000000 2.28826539 2.08099148 1 W W3 1 0.00000000 -0.00000000 4.16198296 1 [/CIF]
CaCd2W
I4/mmm
139
tetragonal
4/mmm
8,548.123894
false
[CIF] data_ScP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08289512 _cell_length_b 4.08289512 _cell_length_c 3.48498816 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScP2 _chemical_formula_sum 'Sc1 P2' _cell_volume 50.31162982 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 2.04144756 1.17863030 1.74249408 1 P P1 1 -0.00000000 2.35726060 1.74249408 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
P2Sc
P6/mmm
191
hexagonal
6/mmm
3,528.35582
false
[CIF] data_MgSiSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70169413 _cell_length_b 5.70169413 _cell_length_c 5.70169413 _cell_angle_alpha 139.55871080 _cell_angle_beta 128.29376062 _cell_angle_gamma 67.61894690 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSiSn2 _chemical_formula_sum 'Mg1 Si1 Sn2' _cell_volume 92.85125766 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 -0.00000000 4.73749477 1 Sn Sn2 1 1.97071264 -0.00000000 2.60168924 1 Sn Sn3 1 0.00000000 2.48631273 2.13580553 1 [/CIF]
MgSiSn2
Immm
71
orthorhombic
mmm
5,182.930951
false
[CIF] data_NbCr2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94033029 _cell_length_b 2.94033029 _cell_length_c 8.52179574 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 112.52964247 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCr2Pb _chemical_formula_sum 'Nb1 Cr2 Pb1' _cell_volume 68.05273202 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 1.63292751 0.00000000 6.55681971 1 Cr Cr1 1 1.63292751 0.00000000 1.96497603 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 0.00000000 0.00000000 4.26089787 1 [/CIF]
Cr2NbPb
Cmmm
65
orthorhombic
mmm
9,860.316536
false
[CIF] data_LaMgHgIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98286357 _cell_length_b 4.98286357 _cell_length_c 4.98286357 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgHgIr _chemical_formula_sum 'La1 Mg1 Hg1 Ir1' _cell_volume 87.48266235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 3.52341662 3.52341662 3.52341662 1 Ir Ir1 1 1.76170831 1.76170831 1.76170831 1 La La2 1 5.28512493 5.28512493 5.28512493 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgIrLaMg
F-43m
216
cubic
-43m
10,553.962418
false
[CIF] data_YSc2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11345290 _cell_length_b 5.11345290 _cell_length_c 5.11345290 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc2V _chemical_formula_sum 'Y1 Sc2 V1' _cell_volume 94.54265232 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.00000000 0.00000000 1 Sc Sc1 1 5.42363583 5.42363583 5.42363583 1 V V2 1 3.61575722 3.61575722 3.61575722 1 Y Y3 1 1.80787861 1.80787861 1.80787861 1 [/CIF]
Sc2VY
F-43m
216
cubic
-43m
4,035.470499
false
[CIF] data_AlCu3Si2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00445010 _cell_length_b 5.00445010 _cell_length_c 3.95881133 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCu3Si2 _chemical_formula_sum 'Al1 Cu3 Si2' _cell_volume 85.86341590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 1.25111252 2.16699046 1.97940567 1 Cu Cu2 1 2.50222505 0.00000000 1.97940567 1 Cu Cu3 1 -1.25111252 2.16699046 1.97940567 1 Si Si4 1 -0.00000000 2.88932061 0.00000000 1 Si Si5 1 2.50222505 1.44466031 0.00000000 1 [/CIF]
AlCu3Si2
P6/mmm
191
hexagonal
6/mmm
5,294.919622
false
[CIF] data_SrFe3Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82854349 _cell_length_b 4.82854349 _cell_length_c 4.82854349 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrFe3Te _chemical_formula_sum 'Sr1 Fe3 Te1' _cell_volume 112.57668141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Te Te1 1 2.41427175 2.41427175 2.41427175 1 Fe Fe2 1 2.41427175 0.00000000 2.41427175 1 Fe Fe3 1 2.41427175 2.41427175 0.00000000 1 Fe Fe4 1 0.00000000 2.41427175 2.41427175 1 [/CIF]
Fe3SrTe
Pm-3m
221
cubic
m-3m
5,645.748502
false
[CIF] data_LiVSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53786791 _cell_length_b 4.53786791 _cell_length_c 4.53786791 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVSe2 _chemical_formula_sum 'Li1 V1 Se2' _cell_volume 66.07551456 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 1.60437859 1.60437859 1.60437859 1 Se Se2 1 4.81313576 4.81313576 4.81313576 1 V V3 1 3.20875717 3.20875717 3.20875717 1 [/CIF]
LiSe2V
Fm-3m
225
cubic
m-3m
5,423.356613
false
[CIF] data_TiBe2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01289228 _cell_length_b 4.01289228 _cell_length_c 4.01289228 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBe2Ir _chemical_formula_sum 'Ti1 Be2 Ir1' _cell_volume 45.69382424 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.41877167 1.41877167 1.41877167 1 Be Be1 1 4.25631501 4.25631501 4.25631501 1 Ir Ir2 1 2.83754334 2.83754334 2.83754334 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2IrTi
Fm-3m
225
cubic
m-3m
9,380.215053
false
[CIF] data_K3Y _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.58110840 _cell_length_b 8.58110840 _cell_length_c 7.09581711 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Y _chemical_formula_sum 'K6 Y2' _cell_volume 452.50128997 _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 0.00000000 2.55632549 5.32186283 1 K K1 1 2.07671138 6.15329512 5.32186283 1 K K2 1 -2.07671138 6.15329512 5.32186283 1 K K3 1 4.29055420 4.87513238 1.77395428 1 K K4 1 2.21384282 1.27816275 1.77395428 1 K K5 1 6.36726559 1.27816275 1.77395428 1 Y Y6 1 0.00000000 4.95430525 1.77395428 1 Y Y7 1 4.29055420 2.47715262 5.32186283 1 [/CIF]
K6Y2
P6_3/mmc
194
hexagonal
6/mmm
1,513.385284
false
[CIF] data_YMoOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20356002 _cell_length_b 4.50868416 _cell_length_c 4.72883970 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMoOs2 _chemical_formula_sum 'Y1 Mo1 Os2' _cell_volume 68.30260552 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.60178001 0.00000000 2.36441985 1 Os Os1 1 1.60178001 2.25434208 0.00000000 1 Os Os2 1 0.00000000 2.25434208 2.36441985 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
MoOs2Y
Pmmm
47
orthorhombic
mmm
13,743.921659
false
[CIF] data_BCl3F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67817964 _cell_length_b 4.67817964 _cell_length_c 4.67817964 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BCl3F _chemical_formula_sum 'B1 Cl3 F1' _cell_volume 102.38366776 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.33908982 2.33908982 2.33908982 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Cl Cl2 1 2.33908982 0.00000000 2.33908982 1 Cl Cl3 1 2.33908982 2.33908982 0.00000000 1 Cl Cl4 1 0.00000000 2.33908982 2.33908982 1 [/CIF]
BCl3F
Pm-3m
221
cubic
m-3m
2,208.48655
false
[CIF] data_Y2GeW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00388482 _cell_length_b 5.00388482 _cell_length_c 5.00388482 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2GeW _chemical_formula_sum 'Y2 Ge1 W1' _cell_volume 88.59453157 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 W W1 1 3.53828089 3.53828089 3.53828089 1 Y Y2 1 1.76914045 1.76914045 1.76914045 1 Y Y3 1 5.30742134 5.30742134 5.30742134 1 [/CIF]
GeWY2
Fm-3m
225
cubic
m-3m
8,139.986988
false
[CIF] data_SrCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04144769 _cell_length_b 4.04144769 _cell_length_c 8.70163722 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCd _chemical_formula_sum 'Sr2 Cd2' _cell_volume 142.12644625 _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 Cd Cd0 1 2.02072385 0.00000000 0.77944933 1 Cd Cd1 1 0.00000000 2.02072385 7.92218789 1 Sr Sr2 1 2.02072385 0.00000000 5.98914564 1 Sr Sr3 1 0.00000000 2.02072385 2.71249158 1 [/CIF]
Cd2Sr2
P4/nmm
129
tetragonal
4/mmm
4,674.137696
false
[CIF] data_Si2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55052064 _cell_length_b 4.55052064 _cell_length_c 4.55052064 _cell_angle_alpha 138.41522025 _cell_angle_beta 138.41522025 _cell_angle_gamma 60.26766105 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2W _chemical_formula_sum 'Si2 W1' _cell_volume 41.07723843 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 5.23809338 1 Si Si1 1 0.00000000 -0.00000000 2.63298904 1 W W2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Si4W2
I4/mmm
139
tetragonal
4/mmm
9,702.396197
false
[CIF] data_TiTl2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17066840 _cell_length_b 3.16430978 _cell_length_c 8.72381943 _cell_angle_alpha 90.00000000 _cell_angle_beta 96.97124562 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTl2Os _chemical_formula_sum 'Ti1 Tl2 Os1' _cell_volume 86.87881748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.35960353 1.58215489 3.90395325 1 Ti Ti1 1 1.21911549 0.00000000 2.65853921 1 Tl Tl2 1 2.86538788 1.58215489 0.35476461 1 Tl Tl3 1 1.02820617 0.00000000 6.07173174 1 [/CIF]
OsTiTl2
Pm
6
monoclinic
m
12,363.68438
false
[CIF] data_CdW2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21556080 _cell_length_b 3.21556080 _cell_length_c 8.23960222 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdW2Br _chemical_formula_sum 'Cd1 W2 Br1' _cell_volume 85.19609659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.67957416 1 Cd Cd1 1 1.60778040 1.60778040 6.63388592 1 W W2 1 0.00000000 0.00000000 0.35456121 1 W W3 1 1.60778040 1.60778040 1.69138204 1 [/CIF]
BrCdW2
P4mm
99
tetragonal
4mm
10,914.743888
false
[CIF] data_LuPO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.12053613 _cell_length_b 7.12053613 _cell_length_c 7.12053613 _cell_angle_alpha 127.74753637 _cell_angle_beta 127.74753637 _cell_angle_gamma 77.03436746 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuPO2 _chemical_formula_sum 'Lu4 P4 O8' _cell_volume 219.09644893 _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 Lu Lu0 1 0.00000000 1.56776500 6.96407500 1 Lu Lu1 1 3.13553000 1.56776500 1.39281500 1 Lu Lu2 1 1.56776500 -0.00000000 4.17844500 1 Lu Lu3 1 1.56776500 3.13553000 -1.39281500 1 P P4 1 0.00000000 1.56776500 1.39281500 1 P P5 1 0.00000000 4.70329500 1.39281500 1 P P6 1 -1.56776500 3.13553000 4.17844500 1 P P7 1 1.56776500 3.13553000 4.17844500 1 O O8 1 1.59797583 0.00000000 1.89289687 1 O O9 1 4.67308417 -0.00000000 1.89289687 1 O O10 1 3.13553000 1.59797583 -0.89273313 1 O O11 1 1.53755417 0.00000000 6.46399313 1 O O12 1 -0.00000000 1.53755417 4.67852687 1 O O13 1 1.59797583 3.13553000 0.89273313 1 O O14 1 3.13553000 1.53755417 3.67836313 1 O O15 1 3.13553000 -1.53755417 3.67836313 1 [/CIF]
Lu4O8P4
I4_1/amd
141
tetragonal
4/mmm
7,213.400455
false
[CIF] data_La2TeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48681117 _cell_length_b 5.48681117 _cell_length_c 5.48681117 _cell_angle_alpha 129.61679096 _cell_angle_beta 114.43115843 _cell_angle_gamma 87.06233983 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2TeOs _chemical_formula_sum 'La2 Te1 Os1' _cell_volume 110.40514527 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.97099650 1.74984290 1 La La1 1 2.33544309 -0.00000000 2.22809403 1 Os Os2 1 -0.00000000 0.00000000 3.97793693 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
La2OsTe
Immm
71
orthorhombic
mmm
8,958.686193
false
[CIF] data_BaY2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65463568 _cell_length_b 4.79315130 _cell_length_c 4.90731533 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaY2P _chemical_formula_sum 'Ba1 Y2 P1' _cell_volume 109.48403574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 2.39657565 2.45365767 1 P P1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 2.32731784 0.00000000 2.45365767 1 Y Y3 1 2.32731784 2.39657565 0.00000000 1 [/CIF]
BaPY2
Pmmm
47
orthorhombic
mmm
5,249.470945
false
[CIF] data_CaReSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69782211 _cell_length_b 4.69782211 _cell_length_c 4.69782211 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaReSn _chemical_formula_sum 'Ca1 Re1 Sn1' _cell_volume 73.31193872 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 3.32186187 3.32186187 3.32186187 1 Sn Sn2 1 4.98279281 4.98279281 4.98279281 1 [/CIF]
CaReSn
F-43m
216
cubic
-43m
7,814.248065
false
[CIF] data_ScCrCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82940056 _cell_length_b 2.82940056 _cell_length_c 6.58249208 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCrCu _chemical_formula_sum 'Sc1 Cr1 Cu1' _cell_volume 45.63623907 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000001 1.63355518 0.06509124 1 Cu Cu1 1 1.41470026 0.81677760 2.07735367 1 Sc Sc2 1 0.00000000 0.00000000 4.44004718 1 [/CIF]
CrCuSc
P3m1
156
trigonal
3m
5,839.947032
false
[CIF] data_AlFe2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64200837 _cell_length_b 3.64200837 _cell_length_c 3.96109816 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlFe2Ir _chemical_formula_sum 'Al1 Fe2 Ir1' _cell_volume 52.54089711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 1.82100419 0.00000000 1.98054908 1 Fe Fe2 1 0.00000000 1.82100419 1.98054908 1 Ir Ir3 1 1.82100419 1.82100419 0.00000000 1 [/CIF]
AlFe2Ir
P4/mmm
123
tetragonal
4/mmm
10,457.631583
false
[CIF] data_VCu2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37250947 _cell_length_b 4.37250947 _cell_length_c 4.37250947 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCu2Hg _chemical_formula_sum 'V1 Cu2 Hg1' _cell_volume 59.11222133 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 4.63774665 4.63774665 4.63774665 1 Cu Cu1 1 1.54591555 1.54591555 1.54591555 1 Hg Hg2 1 3.09183110 3.09183110 3.09183110 1 V V3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
Cu2HgV
Fm-3m
225
cubic
m-3m
10,636.025836
false
[CIF] data_La4InAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42807877 _cell_length_b 6.42807877 _cell_length_c 6.42807877 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4InAu _chemical_formula_sum 'La4 In1 Au1' _cell_volume 187.81426397 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.81800714 6.81800714 6.81800713 1 In In1 1 0.00000000 0.00000000 0.00000000 1 La La2 1 5.68795072 5.68795072 3.40272546 1 La La3 1 5.68795072 3.40272546 5.68795072 1 La La4 1 3.40272546 5.68795072 5.68795072 1 La La5 1 3.40272546 3.40272546 3.40272546 1 [/CIF]
AuInLa4
F-43m
216
cubic
-43m
7,669.078294
false
[CIF] data_ZnTcAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80541391 _cell_length_b 2.80541391 _cell_length_c 8.16114071 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnTcAu2 _chemical_formula_sum 'Zn1 Tc1 Au2' _cell_volume 64.23101099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.40270696 1.40270696 1.99557012 1 Au Au1 1 1.40270696 1.40270696 6.16557059 1 Tc Tc2 1 0.00000000 0.00000000 4.08057035 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au2TcZn
P4/mmm
123
tetragonal
4/mmm
14,431.425011
false
[CIF] data_NaSrSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.34292207 _cell_length_b 12.34292207 _cell_length_c 12.34292207 _cell_angle_alpha 16.26755786 _cell_angle_beta 16.26755786 _cell_angle_gamma 16.26755786 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSrSc2 _chemical_formula_sum 'Na1 Sr1 Sc2' _cell_volume 128.64416549 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 -0.00000000 9.18737205 1 Sc Sc2 1 0.00000000 -0.00000000 27.34389153 1 Sr Sr3 1 0.00000000 -0.00000000 18.26563179 1 [/CIF]
NaSc2Sr
R-3m
166
trigonal
-3m
2,588.333004
false
[CIF] data_Fe2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39199760 _cell_length_b 3.39199760 _cell_length_c 2.46119270 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2C _chemical_formula_sum 'Fe2 C1' _cell_volume 28.31761617 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Fe Fe1 1 0.00000000 1.69599880 1.23059635 1 Fe Fe2 1 1.69599880 0.00000000 1.23059635 1 [/CIF]
CFe2
P4/mmm
123
tetragonal
4/mmm
7,253.783075
false
[CIF] data_ReO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81067322 _cell_length_b 3.81067322 _cell_length_c 3.81067322 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReO3 _chemical_formula_sum 'Re1 O3' _cell_volume 55.33566377 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.90533661 0.00000000 0.00000000 1 O O1 1 0.00000000 1.90533661 0.00000000 1 O O2 1 0.00000000 0.00000000 1.90533661 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
O3Re
Pm-3m
221
cubic
m-3m
7,028.141667
false
[CIF] data_Zn2CdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.16171981 _cell_length_b 9.16171981 _cell_length_c 9.16171981 _cell_angle_alpha 18.50890740 _cell_angle_beta 18.50890740 _cell_angle_gamma 18.50890740 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2CdPt _chemical_formula_sum 'Zn2 Cd1 Pt1' _cell_volume 67.69828781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.00000000 1 Pt Pt1 1 -0.00000000 -0.00000000 13.50355289 1 Zn Zn2 1 -0.00000000 -0.00000000 20.47426297 1 Zn Zn3 1 0.00000000 0.00000000 6.53284280 1 [/CIF]
CdPtZn2
R-3m
166
trigonal
-3m
10,749.748213
false
[CIF] data_LaBeRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46917986 _cell_length_b 5.46917986 _cell_length_c 5.46917986 _cell_angle_alpha 146.19164790 _cell_angle_beta 132.10948734 _cell_angle_gamma 59.90383435 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBeRu2 _chemical_formula_sum 'La1 Be1 Ru2' _cell_volume 66.91138935 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.41522914 1 La La1 1 -0.00000000 2.21974105 2.27368429 1 Ru Ru2 1 -0.00000000 -0.00000000 0.17432325 1 Ru Ru3 1 1.59028399 0.00000000 2.61424715 1 [/CIF]
BeLaRu2
Imm2
44
orthorhombic
mm2
8,687.376131
false
[CIF] data_K _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70491452 _cell_length_b 4.70491452 _cell_length_c 7.67380451 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K _chemical_formula_sum K2 _cell_volume 147.11089492 _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 -0.00000000 2.71638366 1.91845113 1 K K1 1 2.35245726 1.35819183 5.75535338 1 [/CIF]
K2
P6_3/mmc
194
hexagonal
6/mmm
882.657327
false
[CIF] data_YTa2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74676858 _cell_length_b 4.74676858 _cell_length_c 4.74676858 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTa2Cu _chemical_formula_sum 'Y1 Ta2 Cu1' _cell_volume 75.62740149 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 3.35647225 3.35647225 3.35647225 1 Ta Ta2 1 1.67823613 1.67823613 1.67823612 1 Y Y3 1 5.03470838 5.03470838 5.03470838 1 [/CIF]
CuTa2Y
F-43m
216
cubic
-43m
11,293.450303
false
[CIF] data_NaIn4Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97929279 _cell_length_b 5.97929279 _cell_length_c 5.97929279 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaIn4Pt _chemical_formula_sum 'Na1 In4 Pt1' _cell_volume 151.15915768 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.27879385 3.17720311 3.17720311 1 In In1 1 3.17720311 3.17720311 5.27879385 1 In In2 1 3.17720311 5.27879385 3.17720311 1 In In3 1 5.27879385 5.27879385 5.27879385 1 Na Na4 1 0.00000000 0.00000000 0.00000000 1 Pt Pt5 1 2.11399924 2.11399924 2.11399924 1 [/CIF]
In4NaPt
F-43m
216
cubic
-43m
7,440.892955
false
[CIF] data_PrDyTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38890179 _cell_length_b 5.38890179 _cell_length_c 5.38890179 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrDyTl2 _chemical_formula_sum 'Pr1 Dy1 Tl2' _cell_volume 110.65876250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 3.81052900 3.81052900 3.81052900 1 Pr Pr1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 1.90526450 1.90526450 1.90526450 1 Tl Tl3 1 5.71579350 5.71579350 5.71579350 1 [/CIF]
DyPrTl2
Fm-3m
225
cubic
m-3m
10,686.846099
false
[CIF] data_ZnSbPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.28519581 _cell_length_b 8.28519581 _cell_length_c 8.28519581 _cell_angle_alpha 22.12230892 _cell_angle_beta 22.12230892 _cell_angle_gamma 22.12230892 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSbPd2 _chemical_formula_sum 'Zn1 Sb1 Pd2' _cell_volume 70.71716660 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.19240203 1 Pd Pd1 1 0.00000000 0.00000000 18.04557324 1 Sb Sb2 1 -0.00000000 0.00000000 12.11898763 1 Zn Zn3 1 -0.00000000 -0.00000000 -0.00000000 1 [/CIF]
Pd2SbZn
R-3m
166
trigonal
-3m
9,392.09598
false
[CIF] data_AlBi2Se2BrCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07324600 _cell_length_b 8.34293498 _cell_length_c 11.56065247 _cell_angle_alpha 69.10267177 _cell_angle_beta 73.75288047 _cell_angle_gamma 72.89582041 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlBi2Se2BrCl4 _chemical_formula_sum 'Al2 Bi4 Se4 Br2 Cl8' _cell_volume 597.35263735 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 9.52434552 7.93842980 5.71445452 1 Al Al1 1 3.23708948 3.35464720 4.87659648 1 Bi Bi2 1 8.84588105 5.97652351 9.22513374 1 Bi Bi3 1 3.91555395 5.31655349 1.36591726 1 Bi Bi4 1 2.68631721 1.37502517 1.28520286 1 Bi Bi5 1 10.07511779 9.91805183 9.30584814 1 Se Se6 1 5.13668277 2.77024162 1.40255170 1 Se Se7 1 7.62475223 8.52283538 9.18849930 1 Se Se8 1 6.42926821 4.50484159 9.09734212 1 Se Se9 1 6.33216679 6.78823541 1.49370888 1 Br Br10 1 0.00000000 0.00000000 0.00000000 1 Br Br11 1 1.22687050 3.98697000 0.00000000 1 Cl Cl12 1 4.09565515 7.38669762 6.99627883 1 Cl Cl13 1 8.66577985 3.90637938 3.59477217 1 Cl Cl14 1 9.85291873 7.85857721 3.58152276 1 Cl Cl15 1 2.90851627 3.43449979 7.00952824 1 Cl Cl16 1 7.91798466 6.57406211 6.22879832 1 Cl Cl17 1 4.84345034 4.71901489 4.36225268 1 Cl Cl18 1 6.13477885 9.27808574 4.29089018 1 Cl Cl19 1 6.62665615 2.01499126 6.30016082 1 [/CIF]
Al2Bi4Br2Cl8Se4
P-1
2
triclinic
-1
4,584.375992
false
[CIF] data_NaHfSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12828573 _cell_length_b 5.30192443 _cell_length_c 6.00238506 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.19366521 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHfSc2 _chemical_formula_sum 'Na1 Hf1 Sc2' _cell_volume 99.40054971 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.15305883 2.65096221 2.62493741 1 Na Na1 1 0.76504859 0.00000000 4.65806772 1 Sc Sc2 1 2.36873391 2.65096221 5.96155285 1 Sc Sc3 1 2.69787411 0.00000000 1.73809936 1 [/CIF]
HfNaSc2
Pm
6
monoclinic
m
4,867.851594
false
[CIF] data_Tc2PtPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98630214 _cell_length_b 3.98630214 _cell_length_c 4.25734657 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2PtPb _chemical_formula_sum 'Tc2 Pt1 Pb1' _cell_volume 67.65181180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 1.99315107 1.99315107 0.00000000 1 Pt Pt1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 0.00000000 1.99315107 2.12867329 1 Tc Tc3 1 1.99315107 0.00000000 2.12867329 1 [/CIF]
PbPtTc2
P4/mmm
123
tetragonal
4/mmm
14,730.159814
false
[CIF] data_GaFeGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87174495 _cell_length_b 2.87174495 _cell_length_c 7.59793918 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaFeGe2 _chemical_formula_sum 'Ga1 Fe1 Ge2' _cell_volume 62.65958942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 0.00000000 0.00000000 3.79896959 1 Ge Ge2 1 1.43587248 1.43587248 6.12286015 1 Ge Ge3 1 1.43587248 1.43587248 1.47507903 1 [/CIF]
FeGaGe2
P4/mmm
123
tetragonal
4/mmm
7,177.731122
false
[CIF] data_GaBiSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34752253 _cell_length_b 5.34752253 _cell_length_c 5.34752253 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBiSb2 _chemical_formula_sum 'Ga1 Bi1 Sb2' _cell_volume 108.12917015 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 3.78126944 3.78126944 3.78126944 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 5.67190416 5.67190416 5.67190416 1 Sb Sb3 1 1.89063472 1.89063472 1.89063472 1 [/CIF]
BiGaSb2
Fm-3m
225
cubic
m-3m
8,019.781859
false
[CIF] data_Zr2SnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01743174 _cell_length_b 5.01743174 _cell_length_c 3.28592227 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 106.88138336 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2SnRu _chemical_formula_sum 'Zr2 Sn1 Ru1' _cell_volume 79.15719789 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 2.98865610 -0.00000000 0.00000000 1 Zr Zr2 1 1.49432805 -2.01510273 1.64296114 1 Zr Zr3 1 1.49432805 2.01510273 1.64296114 1 [/CIF]
RuSnZr2
Cmmm
65
orthorhombic
mmm
8,438.403579
false
[CIF] data_NaInGaSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20617730 _cell_length_b 5.20617730 _cell_length_c 5.20617730 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaInGaSn _chemical_formula_sum 'Na1 In1 Ga1 Sn1' _cell_volume 99.77962418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 3.68132327 3.68132327 3.68132327 1 In In1 1 1.84066164 1.84066164 1.84066164 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 5.52198491 5.52198491 5.52198491 1 [/CIF]
GaInNaSn
F-43m
216
cubic
-43m
5,429.320334
false
[CIF] data_Y3(CoGe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71430986 _cell_length_b 5.71430986 _cell_length_c 8.02688336 _cell_angle_alpha 106.55528004 _cell_angle_beta 106.55528004 _cell_angle_gamma 42.67155155 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3(CoGe2)2 _chemical_formula_sum 'Y3 Co2 Ge4' _cell_volume 169.13668756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.74560608 0.00000000 4.80605383 1 Co Co1 1 6.44427431 0.00000000 2.83603510 1 Ge Ge2 1 0.83663017 0.00000000 7.02466825 1 Ge Ge3 1 8.12871840 -0.00000000 4.58441139 1 Ge Ge4 1 0.06116199 -0.00000000 3.05767754 1 Ge Ge5 1 7.35325022 0.00000000 0.61742068 1 Y Y6 1 0.00000000 0.00000000 0.00000000 1 Y Y7 1 4.93425995 0.00000000 5.29604072 1 Y Y8 1 3.25562044 0.00000000 2.34604820 1 [/CIF]
Co2Ge4Y3
C2/m
12
monoclinic
2/m
6,628.383848
false
[CIF] data_ScNiB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89455319 _cell_length_b 3.89455319 _cell_length_c 3.89455319 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNiB2 _chemical_formula_sum 'Sc1 Ni1 B2' _cell_volume 41.76936961 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.37693248 1.37693248 1.37693248 1 B B1 1 -0.00000000 -0.00000000 0.00000000 1 Ni Ni2 1 4.13079745 4.13079746 4.13079746 1 Sc Sc3 1 2.75386497 2.75386497 2.75386497 1 [/CIF]
B2NiSc
F-43m
216
cubic
-43m
4,980.154344
false
[CIF] data_Al4C3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19240300 _cell_length_b 5.05639537 _cell_length_c 5.57203210 _cell_angle_alpha 65.75426144 _cell_angle_beta 86.63339504 _cell_angle_gamma 76.62185184 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al4C3 _chemical_formula_sum 'Al4 C3' _cell_volume 79.71808650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 3.34644793 1.40373826 1.21887670 1 Al Al1 1 1.66546586 2.81240208 4.02239160 1 Al Al2 1 3.24427807 3.96810600 1.59894316 1 Al Al3 1 1.29890376 5.43873266 3.92538382 1 C C4 1 4.42336518 7.09891865 5.06317196 1 C C5 1 1.74734035 2.56651868 1.95373480 1 C C6 1 2.89017213 5.86645440 2.62819020 1 [/CIF]
C3Al4
P1
1
triclinic
1
2,998.67089
false
[CIF] data_NbPt2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04224599 _cell_length_b 3.84459807 _cell_length_c 6.48322497 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPt2Pb _chemical_formula_sum 'Nb1 Pt2 Pb1' _cell_volume 75.82918058 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.91583866 1 Pb Pb1 1 1.52112300 1.92229904 4.95672093 1 Pt Pt2 1 0.00000000 0.00000000 0.16384665 1 Pt Pt3 1 1.52112300 1.92229904 1.68843121 1 [/CIF]
NbPbPt2
Pmm2
25
orthorhombic
mm2
15,115.916669
false
[CIF] data_Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34708153 _cell_length_b 4.34708153 _cell_length_c 7.63773913 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag _chemical_formula_sum Ag6 _cell_volume 124.99453478 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 1.80531399 1 Ag Ag1 1 0.00000000 0.00000000 5.83242514 1 Ag Ag2 1 -0.00000000 2.50978869 3.23619775 1 Ag Ag3 1 -0.00000000 2.50978869 7.09442222 1 Ag Ag4 1 2.17354077 1.25489435 0.54331691 1 Ag Ag5 1 2.17354077 1.25489435 4.40154138 1 [/CIF]
Ag6
P-3m1
164
trigonal
-3m
8,598.105204
false
[CIF] data_KTiBe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81957698 _cell_length_b 2.81957698 _cell_length_c 8.66848185 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTiBe2 _chemical_formula_sum 'K1 Ti1 Be2' _cell_volume 68.91455482 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.35356241 1 Be Be1 1 1.40978849 1.40978849 1.29435517 1 K K2 1 0.00000000 0.00000000 3.99599555 1 Ti Ti3 1 1.40978849 1.40978849 7.35880973 1 [/CIF]
Be2KTi
P4mm
99
tetragonal
4mm
2,529.796693
false
[CIF] data_Ga2TcPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.49949416 _cell_length_b 8.49949416 _cell_length_c 8.49949416 _cell_angle_alpha 19.66255198 _cell_angle_beta 19.66255198 _cell_angle_gamma 19.66255198 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2TcPt _chemical_formula_sum 'Ga2 Tc1 Pt1' _cell_volume 60.79506966 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.26773360 1 Ga Ga1 1 0.00000000 -0.00000000 18.73023674 1 Pt Pt2 1 0.00000000 0.00000000 12.49898517 1 Tc Tc3 1 -0.00000000 -0.00000000 -0.00000000 1 [/CIF]
Ga2PtTc
R-3m
166
trigonal
-3m
11,838.75183
false
[CIF] data_LiC6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32329381 _cell_length_b 4.32329381 _cell_length_c 3.74536800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiC6 _chemical_formula_sum 'Li1 C6' _cell_volume 60.62540182 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 C C1 1 0.72101733 1.24883864 1.87268400 1 C C2 1 -1.44062958 2.49524363 1.87268400 1 C C3 1 2.88125916 0.00000000 1.87268400 1 C C4 1 1.44062958 2.49524363 1.87268400 1 C C5 1 -0.72101733 1.24883864 1.87268400 1 C C6 1 1.44203465 0.00000000 1.87268400 1 [/CIF]
C6Li
P6/mmm
191
hexagonal
6/mmm
2,163.964624
false
[CIF] data_K2PdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51850080 _cell_length_b 3.51850080 _cell_length_c 10.03820961 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2PdRu _chemical_formula_sum 'K2 Pd1 Ru1' _cell_volume 124.27150796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.75925040 1.75925040 9.12172459 1 K K1 1 0.00000000 0.00000000 3.46291199 1 Pd Pd2 1 1.75925040 1.75925040 5.88061286 1 Ru Ru3 1 0.00000000 0.00000000 6.63027469 1 [/CIF]
K2PdRu
P4mm
99
tetragonal
4mm
3,817.397631
false
[CIF] data_Al2GaB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33531998 _cell_length_b 4.33531998 _cell_length_c 4.33531998 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2GaB _chemical_formula_sum 'Al2 Ga1 B1' _cell_volume 57.61671261 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.59830124 4.59830124 4.59830124 1 Al Al1 1 1.53276708 1.53276708 1.53276708 1 B B2 1 0.00000000 0.00000000 0.00000000 1 Ga Ga3 1 3.06553416 3.06553416 3.06553416 1 [/CIF]
Al2BGa
Fm-3m
225
cubic
m-3m
3,876.265078
false
[CIF] data_LaTaAgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90873950 _cell_length_b 4.90873950 _cell_length_c 4.90873950 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTaAgRh _chemical_formula_sum 'La1 Ta1 Ag1 Rh1' _cell_volume 83.63632836 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 3.47100299 3.47100299 3.47100299 1 La La1 1 1.73550150 1.73550149 1.73550149 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 5.20650448 5.20650448 5.20650448 1 [/CIF]
AgLaRhTa
F-43m
216
cubic
-43m
10,535.217932
false
[CIF] data_Ca2TlRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06984050 _cell_length_b 5.06984050 _cell_length_c 5.06984050 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2TlRu _chemical_formula_sum 'Ca2 Tl1 Ru1' _cell_volume 92.14417637 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 5.37737790 5.37737790 5.37737790 1 Ru Ru2 1 3.58491860 3.58491860 3.58491860 1 Tl Tl3 1 1.79245930 1.79245930 1.79245930 1 [/CIF]
Ca2RuTl
F-43m
216
cubic
-43m
6,949.102291
false
[CIF] data_CaAuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26224439 _cell_length_b 4.26224439 _cell_length_c 4.26224439 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAuO3 _chemical_formula_sum 'Ca1 Au1 O3' _cell_volume 77.43103154 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.13112220 2.13112220 2.13112220 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.00000000 2.13112220 0.00000000 1 O O3 1 2.13112220 0.00000000 0.00000000 1 O O4 1 0.00000000 0.00000000 2.13112220 1 [/CIF]
AuCaO3
Pm-3m
221
cubic
m-3m
6,112.85481
false
[CIF] data_FeRe2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80278117 _cell_length_b 2.80278117 _cell_length_c 6.53052118 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeRe2P _chemical_formula_sum 'Fe1 Re2 P1' _cell_volume 51.30104651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.40139059 1.40139059 3.53421162 1 P P1 1 0.00000000 0.00000000 4.77751575 1 Re Re2 1 1.40139059 1.40139059 6.33597917 1 Re Re3 1 0.00000000 0.00000000 1.67859635 1 [/CIF]
FePRe2
P4mm
99
tetragonal
4mm
14,864.685887
false
[CIF] data_TaNb2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73553737 _cell_length_b 4.69087701 _cell_length_c 5.48307055 _cell_angle_alpha 90.00000000 _cell_angle_beta 98.86959064 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Zn _chemical_formula_sum 'Ta1 Nb2 Zn1' _cell_volume 69.51777554 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.72496031 2.34543851 0.02507155 1 Nb Nb1 1 1.85514201 0.00000000 1.35581071 1 Ta Ta2 1 0.94128417 2.34543851 2.68517393 1 Zn Zn3 1 0.04933775 0.00000000 4.06019847 1 [/CIF]
Nb2TaZn
Pm
6
monoclinic
m
10,322.344313
false
[CIF] data_Re2AgTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23035939 _cell_length_b 3.23035939 _cell_length_c 6.51671110 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2AgTe _chemical_formula_sum 'Re2 Ag1 Te1' _cell_volume 68.00332566 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 1.61517970 1.61517970 1.71940777 1 Re Re2 1 1.61517970 1.61517970 4.79730333 1 Te Te3 1 0.00000000 0.00000000 3.25835555 1 [/CIF]
AgRe2Te
P4/mmm
123
tetragonal
4/mmm
14,843.57024
false
[CIF] data_In2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37053312 _cell_length_b 6.37053312 _cell_length_c 19.53772698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2Hg _chemical_formula_sum 'In16 Hg8' _cell_volume 686.68288668 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 11.55918278 1 Hg Hg1 1 0.00000000 0.00000000 7.97854420 1 Hg Hg2 1 0.00000000 0.00000000 1.79031929 1 Hg Hg3 1 0.00000000 0.00000000 17.74740769 1 Hg Hg4 1 -0.00000000 3.67802901 6.63875395 1 Hg Hg5 1 3.18526656 1.83901451 12.89897303 1 Hg Hg6 1 3.18526656 1.83901451 16.40761744 1 Hg Hg7 1 -0.00000000 3.67802901 3.13010954 1 In In8 1 -0.00000000 3.67802901 12.25203513 1 In In9 1 3.18526656 1.83901451 7.28569185 1 In In10 1 3.18526656 1.83901451 2.48317164 1 In In11 1 -0.00000000 3.67802901 17.05455534 1 In In12 1 1.59263328 2.75852176 9.76886349 1 In In13 1 3.18526656 0.00000000 9.76886349 1 In In14 1 -1.59263328 2.75852176 9.76886349 1 In In15 1 1.59263328 2.75852176 0.00000000 1 In In16 1 3.18526656 0.00000000 0.00000000 1 In In17 1 -1.59263328 2.75852176 0.00000000 1 In In18 1 -1.66519330 4.63942881 14.65329524 1 In In19 1 -0.00000000 1.75522941 14.65329524 1 In In20 1 1.66519330 4.63942881 14.65329524 1 In In21 1 4.85045986 0.87761470 4.88443175 1 In In22 1 3.18526656 3.76181411 4.88443175 1 In In23 1 1.52007326 0.87761470 4.88443175 1 [/CIF]
Hg8In16
P6_3/mmc
194
hexagonal
6/mmm
8,322.992685
false
[CIF] data_NiSnTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63587228 _cell_length_b 5.63587228 _cell_length_c 5.63587228 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiSnTe3 _chemical_formula_sum 'Ni1 Sn1 Te3' _cell_volume 179.01252885 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Te Te1 1 2.81793614 0.00000000 2.81793614 1 Te Te2 1 2.81793614 2.81793614 0.00000000 1 Te Te3 1 0.00000000 2.81793614 2.81793614 1 Sn Sn4 1 2.81793614 2.81793614 2.81793614 1 [/CIF]
NiSnTe3
Pm-3m
221
cubic
m-3m
5,196.505725
false
[CIF] data_K2CaHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08166008 _cell_length_b 4.08166008 _cell_length_c 11.18142703 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CaHg _chemical_formula_sum 'K2 Ca1 Hg1' _cell_volume 186.28200416 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 0.00000000 0.00000000 5.59071352 1 K K2 1 2.04083004 2.04083004 7.89826609 1 K K3 1 2.04083004 2.04083004 3.28316094 1 [/CIF]
CaHgK2
P4/mmm
123
tetragonal
4/mmm
2,842.395473
false
[CIF] data_Zn2FePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80255410 _cell_length_b 2.80255410 _cell_length_c 7.06472294 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2FePt _chemical_formula_sum 'Zn2 Fe1 Pt1' _cell_volume 55.48852039 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Pt Pt1 1 0.00000000 0.00000000 3.53236147 1 Zn Zn2 1 1.40127705 1.40127705 5.34648631 1 Zn Zn3 1 1.40127705 1.40127705 1.71823663 1 [/CIF]
FePtZn2
P4/mmm
123
tetragonal
4/mmm
11,422.353514
false
[CIF] data_Sr2VFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40595611 _cell_length_b 4.02614905 _cell_length_c 8.42256147 _cell_angle_alpha 90.00000000 _cell_angle_beta 97.99606716 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2VFe _chemical_formula_sum 'Sr2 V1 Fe1' _cell_volume 114.37472132 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.55069545 2.01307452 5.51625404 1 Sr Sr1 1 2.23337399 0.00000000 7.59519768 1 Sr Sr2 1 2.26031269 2.01307452 2.84840986 1 V V3 1 0.54145443 0.00000000 4.89182372 1 [/CIF]
FeSr2V
Pm
6
monoclinic
m
4,094.576281
false
[CIF] data_ZrBr2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49165857 _cell_length_b 5.49165857 _cell_length_c 3.52368264 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.60377725 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBr2Cl _chemical_formula_sum 'Zr1 Br2 Cl1' _cell_volume 92.39631085 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 1.38112867 2.37319659 1.76184132 1 Br Br1 1 1.38112867 -2.37319659 1.76184132 1 Cl Cl2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 2.76225735 0.00000000 0.00000000 1 [/CIF]
Br2ClZr
Cmmm
65
orthorhombic
mmm
5,148.706119
false
[CIF] data_Ba3LaBr9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.10088400 _cell_length_b 7.53896100 _cell_length_c 31.53521157 _cell_angle_alpha 90.00000000 _cell_angle_beta 92.06204008 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3LaBr9 _chemical_formula_sum 'Ba12 La4 Br36' _cell_volume 1924.67914869 _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 Ba Ba0 1 1.52972996 0.21256854 29.40894115 1 Ba Ba1 1 1.57302533 7.51128547 21.80606085 1 Ba Ba2 1 2.09707396 7.32639246 13.65154565 1 Ba Ba3 1 2.14036933 0.02767553 6.04866535 1 Ba Ba4 1 4.90347450 0.09328710 17.96188665 1 Ba Ba5 1 4.89387778 0.11835415 25.47772309 1 Ba Ba6 1 5.47081850 7.44567390 2.20449115 1 Ba Ba7 1 5.46122178 7.42060685 9.72032759 1 Ba Ba8 1 5.55548758 3.58199408 21.80845598 1 Ba Ba9 1 5.58059419 3.64808815 29.33601592 1 Ba Ba10 1 6.12283158 3.95696692 6.05106048 1 Ba Ba11 1 6.14793819 3.89087285 13.57862042 1 La La12 1 0.73637485 3.62086496 25.42168979 1 La La13 1 0.81094458 3.43100377 17.86772045 1 La La14 1 1.30371885 3.91809604 9.66429429 1 La La15 1 1.37828858 4.10795723 2.11032495 1 Br Br16 1 -0.80158128 1.54509498 27.36167730 1 Br Br17 1 -0.71847479 1.40550358 23.72376740 1 Br Br18 1 -0.65072141 1.43991140 19.76821992 1 Br Br19 1 -0.23423728 5.99386602 11.60428180 1 Br Br20 1 -0.15113079 6.13345742 7.96637190 1 Br Br21 1 -0.24223944 2.24419791 31.32853859 1 Br Br22 1 -0.08337741 6.09904960 4.01082442 1 Br Br23 1 0.22732373 5.01934223 28.10000582 1 Br Br24 1 0.32510456 5.29476309 15.57114309 1 Br Br25 1 0.48627391 4.51448063 22.32224161 1 Br Br26 1 0.79466773 2.51961877 12.34261032 1 Br Br27 1 1.05361791 3.02448037 6.56484611 1 Br Br28 1 1.95476989 6.31192725 25.08426093 1 Br Br29 1 2.14965963 5.93684132 18.88684576 1 Br Br30 1 2.52211389 1.22703375 9.32686543 1 Br Br31 1 2.71700363 1.60211968 3.12945026 1 Br Br32 1 2.75297271 1.94073965 16.12303011 1 Br Br33 1 2.98664480 2.42896277 27.30898457 1 Br Br34 1 3.07184530 2.32919216 23.71056270 1 Br Br35 1 3.11059417 2.28160623 19.77940767 1 Br Br36 1 3.32031671 5.59822135 0.36563461 1 Br Br37 1 3.55398880 5.10999823 11.55158907 1 Br Br38 1 3.63918930 5.20976884 7.95316720 1 Br Br39 1 3.67793817 5.25735477 4.02201217 1 Br Br40 1 3.74395914 1.78735195 31.20263700 1 Br Br41 1 4.31130314 5.75160905 15.44524150 1 Br Br42 1 4.29516820 6.41309256 28.38997341 1 Br Br43 1 4.69681818 6.72168485 22.01680026 1 Br Br44 1 4.86251220 1.12586844 12.63257791 1 Br Br45 1 5.26416218 0.81727615 6.25940476 1 Br Br46 1 6.01152186 4.55956361 25.13670154 1 Br Br47 1 6.43284587 4.84712974 18.85945941 1 Br Br48 1 6.57886586 2.97939739 9.37930604 1 Br Br49 1 7.00018987 2.69183126 3.10206391 1 Br Br50 1 7.01124269 1.84633678 16.08883656 1 Br Br51 1 7.57858669 5.69262422 0.33144106 1 [/CIF]
Ba12Br36La4
Pc
7
monoclinic
m
4,382.905958
true
[CIF] data_TlReSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62848320 _cell_length_b 4.62848320 _cell_length_c 4.62848320 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlReSn _chemical_formula_sum 'Tl1 Re1 Sn1' _cell_volume 70.11340816 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.63641593 1.63641593 1.63641593 1 Sn Sn1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 3.27283186 3.27283186 3.27283186 1 [/CIF]
ReSnTl
F-43m
216
cubic
-43m
12,062.072961
false
[CIF] data_CuSnF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58304305 _cell_length_b 5.58304305 _cell_length_c 5.58304305 _cell_angle_alpha 56.75375152 _cell_angle_beta 56.75375152 _cell_angle_gamma 56.75375152 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuSnF6 _chemical_formula_sum 'Cu1 Sn1 F6' _cell_volume 113.83274790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 0.00000000 0.00000000 7.00078360 1 F F2 1 -1.62421805 -0.23982668 8.15797579 1 F F3 1 1.01980502 -1.28670075 8.15797579 1 F F4 1 -0.60441303 -1.52652743 5.84359141 1 F F5 1 -1.01980502 1.28670075 5.84359141 1 F F6 1 1.62421805 0.23982668 5.84359141 1 F F7 1 0.60441303 1.52652743 8.15797579 1 [/CIF]
CuF6Sn
R-3
148
trigonal
-3
4,321.504544
false
[CIF] data_B2TeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.51275392 _cell_length_b 7.51275392 _cell_length_c 7.51275392 _cell_angle_alpha 156.67935242 _cell_angle_beta 155.28543923 _cell_angle_gamma 34.23819050 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2TeP _chemical_formula_sum 'B2 Te1 P1' _cell_volume 70.11176042 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.97515274 1 B B1 1 1.51839634 -0.00000000 1.27137208 1 P P2 1 0.00000000 0.00000000 7.33915662 1 Te Te3 1 0.00000000 1.60778240 3.77412061 1 [/CIF]
B2PTe
Imm2
44
orthorhombic
mm2
4,267.78761
false
[CIF] data_InAs2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91073759 _cell_length_b 3.91073759 _cell_length_c 5.92638734 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InAs2P _chemical_formula_sum 'In1 As2 P1' _cell_volume 90.63738841 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.95536879 1.95536879 0.60198186 1 As As1 1 0.00000000 0.00000000 0.52800372 1 In In2 1 1.95536879 1.95536879 3.54586434 1 P P3 1 0.00000000 0.00000000 4.21373103 1 [/CIF]
As2InP
P4mm
99
tetragonal
4mm
5,417.016088
false
[CIF] data_CrSbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39583581 _cell_length_b 4.39583581 _cell_length_c 4.39583581 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSbPt _chemical_formula_sum 'Cr1 Sb1 Pt1' _cell_volume 60.06332771 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 1.55416266 1.55416266 1.55416266 1 Sb Sb2 1 3.10832531 3.10832531 3.10832531 1 [/CIF]
CrPtSb
F-43m
216
cubic
-43m
10,197.127244
false
[CIF] data_NbGeB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98157461 _cell_length_b 4.98157461 _cell_length_c 4.98157461 _cell_angle_alpha 144.38287235 _cell_angle_beta 138.85501541 _cell_angle_gamma 55.53006282 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGeB2 _chemical_formula_sum 'Nb1 Ge1 B2' _cell_volume 47.02406504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.22918341 1 B B1 1 -0.00000000 1.75048649 2.87816388 1 Ge Ge2 1 0.00000000 0.00000000 4.41911122 1 Nb Nb3 1 1.52355289 -0.00000000 2.10563461 1 [/CIF]
B2GeNb
Imm2
44
orthorhombic
mm2
6,609.390463
false
[CIF] data_BeZnGaPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82836303 _cell_length_b 4.82836303 _cell_length_c 4.82836303 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeZnGaPb _chemical_formula_sum 'Be1 Zn1 Ga1 Pb1' _cell_volume 79.59480989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 5.12125236 5.12125236 5.12125236 1 Pb Pb2 1 3.41416824 3.41416824 3.41416824 1 Zn Zn3 1 1.70708412 1.70708412 1.70708412 1 [/CIF]
BeGaPbZn
F-43m
216
cubic
-43m
7,329.279198
false
[CIF] data_ZnGaSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99229138 _cell_length_b 4.99229138 _cell_length_c 4.99229138 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGaSe3 _chemical_formula_sum 'Zn1 Ga1 Se3' _cell_volume 124.42274438 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 2.49614569 2.49614569 2.49614569 1 Se Se2 1 0.00000000 2.49614569 0.00000000 1 Se Se3 1 0.00000000 0.00000000 2.49614569 1 Se Se4 1 2.49614569 0.00000000 0.00000000 1 [/CIF]
GaSe3Zn
Pm-3m
221
cubic
m-3m
4,964.464549
false
[CIF] data_BeNiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11526072 _cell_length_b 4.11526072 _cell_length_c 2.81069965 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNiOs2 _chemical_formula_sum 'Be1 Ni1 Os2' _cell_volume 47.60024076 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 2.05763036 2.05763036 0.00000000 1 Os Os2 1 2.05763036 0.00000000 1.40534983 1 Os Os3 1 0.00000000 2.05763036 1.40534983 1 [/CIF]
BeNiOs2
P4/mmm
123
tetragonal
4/mmm
15,634.300275
false
[CIF] data_TeMoCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44365099 _cell_length_b 5.44365099 _cell_length_c 3.20207921 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.77595206 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeMoCl2 _chemical_formula_sum 'Te1 Mo1 Cl2' _cell_volume 88.11721422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.52643446 -2.25351544 1.60103960 1 Cl Cl1 1 1.52643446 2.25351545 1.60103960 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 3.05286892 0.00000000 0.00000000 1 [/CIF]
Cl2MoTe
Cmmm
65
orthorhombic
mmm
5,549.112067
false
[CIF] data_SnSbCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67890691 _cell_length_b 3.67890691 _cell_length_c 8.17418341 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnSbCl2 _chemical_formula_sum 'Sn1 Sb1 Cl2' _cell_volume 110.63230871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.83945345 1.83945345 7.67888552 1 Cl Cl1 1 0.00000000 0.00000000 2.57659531 1 Sb Sb2 1 1.83945345 1.83945345 4.04971999 1 Sn Sn3 1 0.00000000 0.00000000 6.13025770 1 [/CIF]
Cl2SbSn
P4mm
99
tetragonal
4mm
4,673.607723
false
[CIF] data_TlPOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88473961 _cell_length_b 4.28742951 _cell_length_c 6.35468366 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.25939531 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlPOs2 _chemical_formula_sum 'Tl1 P1 Os2' _cell_volume 78.59467022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.29848990 0.00000000 5.68795837 1 Os Os1 1 1.74740802 2.14371475 4.94619067 1 P P2 1 1.73350507 0.00000000 3.80772549 1 Tl Tl3 1 0.47578273 2.14371475 1.44467182 1 [/CIF]
Os2PTl
Pm
6
monoclinic
m
13,010.911381
false
[CIF] data_ZrV2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87851899 _cell_length_b 4.27980082 _cell_length_c 5.21965639 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.38127526 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrV2Tc _chemical_formula_sum 'Zr1 V2 Tc1' _cell_volume 63.03901185 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tc Tc0 1 -0.08028509 2.13990041 3.96196870 1 V V1 1 -0.99453538 0.00000000 5.10434755 1 V V2 1 1.94274342 2.13990041 1.17081277 1 Zr Zr3 1 0.87477758 0.00000000 2.55540996 1 [/CIF]
TcV2Zr
Pm
6
monoclinic
m
7,692.051514
false
[CIF] data_ZrCu3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92976442 _cell_length_b 4.92976442 _cell_length_c 4.92976442 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCu3C _chemical_formula_sum 'Zr1 Cu3 C1' _cell_volume 119.80598058 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Cu Cu1 1 2.46488221 0.00000000 2.46488221 1 Cu Cu2 1 2.46488221 2.46488221 0.00000000 1 Cu Cu3 1 0.00000000 2.46488221 2.46488221 1 Zr Zr4 1 2.46488221 2.46488221 2.46488221 1 [/CIF]
CCu3Zr
Pm-3m
221
cubic
m-3m
4,073.144735
false
[CIF] data_Mg3Pa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64228300 _cell_length_b 4.64228300 _cell_length_c 4.64228300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Pa _chemical_formula_sum 'Mg3 Pa1' _cell_volume 100.04487279 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.32114150 2.32114150 1 Mg Mg1 1 2.32114150 0.00000000 2.32114150 1 Mg Mg2 1 2.32114150 2.32114150 0.00000000 1 Pa Pa3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mg3Pa
Pm-3m
221
cubic
m-3m
5,044.959291
false
[CIF] data_TiVSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40767910 _cell_length_b 3.40767910 _cell_length_c 7.45711534 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVSb2 _chemical_formula_sum 'Ti1 V1 Sb2' _cell_volume 86.59408782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.81078187 1 Sb Sb1 1 1.70383955 1.70383955 2.49074453 1 Ti Ti2 1 0.00000000 0.00000000 3.97592555 1 V V3 1 1.70383955 1.70383955 5.36533640 1 [/CIF]
Sb2TiV
P4mm
99
tetragonal
4mm
6,564.534164
false
[CIF] data_ZrNiP4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99084184 _cell_length_b 4.99084184 _cell_length_c 4.99084184 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNiP4 _chemical_formula_sum 'Zr1 Ni1 P4' _cell_volume 87.90355201 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 4.43243184 4.43243184 2.62568438 1 P P2 1 4.43243184 2.62568438 4.43243184 1 P P3 1 2.62568438 4.43243184 4.43243184 1 P P4 1 2.62568438 2.62568438 2.62568438 1 Zr Zr5 1 5.29358716 5.29358716 5.29358717 1 [/CIF]
NiP4Zr
F-43m
216
cubic
-43m
5,172.444758
false