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_CaCuP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47382692 _cell_length_b 3.47382692 _cell_length_c 5.78036572 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCuP2 _chemical_formula_sum 'Ca1 Cu1 P2' _cell_volume 69.75440977 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.00000000 0.00000000 2.89018286 1 P P2 1 1.73691346 1.73691346 3.98047521 1 P P3 1 1.73691346 1.73691346 1.79989051 1 [/CIF]
CaCuP2
P4/mmm
123
tetragonal
4/mmm
3,942.189344
false
[CIF] data_MgBeZnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33211215 _cell_length_b 4.33211215 _cell_length_c 4.33211215 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBeZnMo _chemical_formula_sum 'Mg1 Be1 Zn1 Mo1' _cell_volume 57.48891026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 3.06326588 3.06326588 3.06326588 1 Mo Mo2 1 1.53163294 1.53163294 1.53163294 1 Zn Zn3 1 4.59489882 4.59489882 4.59489882 1 [/CIF]
BeMgMoZn
F-43m
216
cubic
-43m
5,622.577534
false
[CIF] data_La3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.94957064 _cell_length_b 9.94957064 _cell_length_c 9.94957064 _cell_angle_alpha 23.56520969 _cell_angle_beta 23.56520969 _cell_angle_gamma 23.56520969 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Os _chemical_formula_sum 'La3 Os1' _cell_volume 138.25762942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.42464568 1 La La1 1 0.00000000 0.00000000 0.00000000 1 La La2 1 0.00000000 -0.00000000 22.58246356 1 Os Os3 1 -0.00000000 -0.00000000 14.50355462 1 [/CIF]
La3Os
R-3m
166
trigonal
-3m
7,289.711457
false
[CIF] data_GdMn2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43707539 _cell_length_b 4.43707539 _cell_length_c 4.43707539 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdMn2Cu _chemical_formula_sum 'Gd1 Mn2 Cu1' _cell_volume 61.76969074 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Gd Gd1 1 3.13748610 3.13748610 3.13748610 1 Mn Mn2 1 4.70622915 4.70622915 4.70622915 1 Mn Mn3 1 1.56874305 1.56874305 1.56874305 1 [/CIF]
CuGdMn2
Fm-3m
225
cubic
m-3m
8,889.374661
false
[CIF] data_AsPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62663860 _cell_length_b 4.62663860 _cell_length_c 4.62663860 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsPb _chemical_formula_sum 'As1 Pb1' _cell_volume 70.02961414 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 4.90729130 4.90729130 4.90729130 1 [/CIF]
AsPb
F-43m
216
cubic
-43m
6,689.654714
false
[CIF] data_SrNiRhPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87034694 _cell_length_b 4.87034694 _cell_length_c 4.87034694 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNiRhPb _chemical_formula_sum 'Sr1 Ni1 Rh1 Pb1' _cell_volume 81.68921092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 5.16578303 5.16578303 5.16578303 1 Rh Rh2 1 3.44385535 3.44385535 3.44385535 1 Sr Sr3 1 1.72192768 1.72192768 1.72192768 1 [/CIF]
NiPbRhSr
F-43m
216
cubic
-43m
9,277.864306
false
[CIF] data_Ba2HfCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81954765 _cell_length_b 4.84800659 _cell_length_c 7.71344129 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2HfCd _chemical_formula_sum 'Ba2 Hf1 Cd1' _cell_volume 142.83127472 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.90977383 2.42400329 5.76896111 1 Ba Ba1 1 1.90977383 2.42400329 1.94448018 1 Cd Cd2 1 0.00000000 0.00000000 0.00000000 1 Hf Hf3 1 0.00000000 0.00000000 3.85672064 1 [/CIF]
Ba2CdHf
Pmmm
47
orthorhombic
mmm
6,575.088102
false
[CIF] data_HfScSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73030667 _cell_length_b 5.29007442 _cell_length_c 5.29007442 _cell_angle_alpha 42.12830404 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScSi2 _chemical_formula_sum 'Hf1 Sc1 Si2' _cell_volume 70.02557271 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.86515334 -0.00000000 5.09977098 1 Sc Sc1 1 0.00000000 0.00000000 2.28730547 1 Si Si2 1 0.00000000 -0.00000000 9.44247807 1 Si Si3 1 1.86515334 -0.00000000 7.85336644 1 [/CIF]
HfScSi2
Amm2
38
orthorhombic
mm2
6,630.714739
false
[CIF] data_Y2AgAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12425295 _cell_length_b 5.12425295 _cell_length_c 5.12425295 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2AgAu _chemical_formula_sum 'Y2 Ag1 Au1' _cell_volume 95.14296507 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 1 3.62339401 3.62339401 3.62339401 1 Y Y2 1 1.81169701 1.81169700 1.81169700 1 Y Y3 1 5.43509102 5.43509102 5.43509102 1 [/CIF]
AgAuY2
Fm-3m
225
cubic
m-3m
8,423.673958
false
[CIF] data_GaBOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80075685 _cell_length_b 2.80075685 _cell_length_c 6.28310300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBOs2 _chemical_formula_sum 'Ga1 B1 Os2' _cell_volume 49.28616117 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 3.14155150 1 Os Os2 1 1.40037842 1.40037842 4.99132102 1 Os Os3 1 1.40037842 1.40037842 1.29178198 1 [/CIF]
BGaOs2
P4/mmm
123
tetragonal
4/mmm
15,531.713799
false
[CIF] data_NbSnAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77221688 _cell_length_b 4.77221688 _cell_length_c 3.47567991 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 102.89780508 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSnAs2 _chemical_formula_sum 'Nb1 Sn1 As2' _cell_volume 77.15821296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.48705221 -1.86606249 1.73783996 1 As As1 1 1.48705221 1.86606249 1.73783996 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 2.97410442 0.00000000 0.00000000 1 [/CIF]
As2NbSn
Cmmm
65
orthorhombic
mmm
7,779.052036
false
[CIF] data_ScTaTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30853911 _cell_length_b 4.30853911 _cell_length_c 4.06021500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTaTi2 _chemical_formula_sum 'Sc1 Ta1 Ti2' _cell_volume 75.37183876 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 2.15426955 2.15426955 0.00000000 1 Ti Ti2 1 2.15426955 0.00000000 2.03010750 1 Ti Ti3 1 0.00000000 2.15426955 2.03010750 1 [/CIF]
ScTaTi2
P4/mmm
123
tetragonal
4/mmm
7,086.096448
false
[CIF] data_ZnH2SeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75130026 _cell_length_b 12.71347862 _cell_length_c 7.28788694 _cell_angle_alpha 90.00000000 _cell_angle_beta 129.01865256 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnH2SeO4 _chemical_formula_sum 'Zn4 H8 Se4 O16' _cell_volume 342.03186338 _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 H H0 1 0.91434431 11.33207005 0.22210107 1 H H1 1 3.49553062 1.61145897 1.30367993 1 H H2 1 -1.03836008 7.96819828 1.52744932 1 H H3 1 1.54282624 4.97533074 2.60902818 1 H H4 1 -1.37978541 7.73814788 3.05323032 1 H H5 1 1.20140090 4.74528034 4.13480918 1 H H6 1 -3.33248980 11.10201965 4.35857857 1 H H7 1 -0.75130348 1.38140857 5.44015743 1 O O8 1 0.37819783 8.51860749 0.63855526 1 O O9 1 -0.51549376 1.36591389 0.68210918 1 O O10 1 2.06455427 4.77466246 0.71025474 1 O O11 1 2.78827439 10.52520315 0.89825106 1 O O12 1 -0.33110385 4.16846384 1.93287819 1 O O13 1 0.39261627 11.13140177 2.12087451 1 O O14 1 2.97266431 7.72265320 2.14902007 1 O O15 1 2.07897271 2.16186818 2.19257399 1 O O16 1 -1.91593189 10.55161044 3.46968451 1 O O17 1 -2.80962348 4.99082542 3.51323843 1 O O18 1 -0.22957545 1.58207685 3.54138399 1 O O19 1 0.49414467 8.54501478 3.72938031 1 O O20 1 -2.62523357 2.18827547 4.76400744 1 O O21 1 -1.90151345 7.93881616 4.95200376 1 O O22 1 0.67853458 11.34756473 4.98014932 1 O O23 1 -0.21515701 4.19487113 5.02370324 1 Se Se24 1 3.70923596 5.17251018 0.67379472 1 Se Se25 1 -1.25206542 11.52924949 2.15733453 1 Se Se26 1 1.41510624 1.18422913 3.50492397 1 Se Se27 1 -3.54619514 7.54096844 4.98846378 1 Zn Zn28 1 0.93075586 2.92784484 0.69510525 1 Zn Zn29 1 1.52641469 9.28458415 2.13602400 1 Zn Zn30 1 -1.36337386 3.42889447 3.52623450 1 Zn Zn31 1 -0.76771503 9.78563378 4.96715325 1 [/CIF]
H8O16Se4Zn4
P2_1/c
14
monoclinic
2/m
4,085.00153
false
[CIF] data_Cr2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84165757 _cell_length_b 3.84165757 _cell_length_c 2.89413405 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Si _chemical_formula_sum 'Cr2 Si1' _cell_volume 42.71259372 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.92082879 1.44706702 1 Cr Cr1 1 1.92082879 0.00000000 1.44706702 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr2Si
P4/mmm
123
tetragonal
4/mmm
5,134.789568
false
[CIF] data_MgSiAgC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37717874 _cell_length_b 4.37717874 _cell_length_c 4.37717874 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSiAgC _chemical_formula_sum 'Mg1 Si1 Ag1 C1' _cell_volume 59.30179592 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.09513277 3.09513277 3.09513277 1 C C1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 4.64269915 4.64269916 4.64269916 1 Si Si3 1 1.54756639 1.54756639 1.54756639 1 [/CIF]
CAgMgSi
F-43m
216
cubic
-43m
4,823.801105
false
[CIF] data_Zr2TiCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88292452 _cell_length_b 4.88292452 _cell_length_c 4.88292452 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TiCl _chemical_formula_sum 'Zr2 Ti1 Cl1' _cell_volume 82.32372917 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Ti Ti1 1 3.45274904 3.45274904 3.45274904 1 Zr Zr2 1 5.17912356 5.17912356 5.17912356 1 Zr Zr3 1 1.72637452 1.72637452 1.72637452 1 [/CIF]
ClTiZr2
Fm-3m
225
cubic
m-3m
5,360.764765
false
[CIF] data_ReBW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77277519 _cell_length_b 2.77277519 _cell_length_c 7.57072596 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 110.52824254 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReBW2 _chemical_formula_sum 'Re1 B1 W2' _cell_volume 54.50977261 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.75620138 1 Re Re1 1 1.57991133 0.00000000 2.25853690 1 W W2 1 0.00000000 0.00000000 0.01879985 1 W W3 1 1.57991133 0.00000000 5.32255081 1 [/CIF]
BReW2
Cmm2
35
orthorhombic
mm2
17,202.476639
false
[CIF] data_HfZrIrPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62878736 _cell_length_b 4.62878736 _cell_length_c 4.62878736 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrIrPd _chemical_formula_sum 'Hf1 Zr1 Ir1 Pd1' _cell_volume 70.12723131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.63652347 1.63652347 1.63652347 1 Ir Ir1 1 4.90957040 4.90957040 4.90957040 1 Pd Pd2 1 3.27304693 3.27304693 3.27304693 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfIrPdZr
F-43m
216
cubic
-43m
13,457.953799
false
[CIF] data_Ba2GaTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93456118 _cell_length_b 5.93456118 _cell_length_c 5.93456118 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2GaTe _chemical_formula_sum 'Ba2 Ga1 Te1' _cell_volume 147.79196942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 2.09818423 2.09818423 2.09818423 1 Ba Ba1 1 6.29455268 6.29455268 6.29455268 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 4.19636845 4.19636845 4.19636845 1 [/CIF]
Ba2GaTe
Fm-3m
225
cubic
m-3m
5,302.9691
false
[CIF] data_BaTiCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56233071 _cell_length_b 3.56233071 _cell_length_c 8.30259846 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTiCd2 _chemical_formula_sum 'Ba1 Ti1 Cd2' _cell_volume 105.36163570 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 4.15129923 1 Cd Cd1 1 1.78116536 1.78116536 6.76203272 1 Cd Cd2 1 1.78116536 1.78116536 1.54056574 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaCd2Ti
P4/mmm
123
tetragonal
4/mmm
6,462.118625
false
[CIF] data_AlMoP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03298788 _cell_length_b 5.03298788 _cell_length_c 5.03298788 _cell_angle_alpha 137.48606590 _cell_angle_beta 137.48606590 _cell_angle_gamma 61.69103123 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlMoP2 _chemical_formula_sum 'Al1 Mo1 P2' _cell_volume 57.54979428 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 1.82471663 0.00000000 2.16054307 1 P P2 1 0.00000000 -0.00000000 4.32108614 1 P P3 1 0.00000000 1.82471663 2.16054307 1 [/CIF]
AlMoP2
I-4m2
119
tetragonal
-42m
5,334.780346
false
[CIF] data_KLiRhPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04619898 _cell_length_b 5.04619898 _cell_length_c 5.04619898 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLiRhPb _chemical_formula_sum 'K1 Li1 Rh1 Pb1' _cell_volume 90.86112659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.78410076 1.78410076 1.78410076 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 3.56820152 3.56820152 3.56820152 1 Rh Rh3 1 5.35230228 5.35230228 5.35230228 1 [/CIF]
KLiPbRh
F-43m
216
cubic
-43m
6,508.749957
false
[CIF] data_YHfAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41181015 _cell_length_b 3.41181015 _cell_length_c 7.15249731 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHfAu _chemical_formula_sum 'Y1 Hf1 Au1' _cell_volume 72.10378239 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70590509 0.98490474 0.11221961 1 Hf Hf1 1 0.00000002 1.96980950 2.20047059 1 Y Y2 1 0.00000000 0.00000000 4.83980711 1 [/CIF]
AuHfY
P3m1
156
trigonal
3m
10,694.195409
false
[CIF] data_LaMgTcSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03114905 _cell_length_b 5.03114905 _cell_length_c 5.03114905 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgTcSn _chemical_formula_sum 'La1 Mg1 Tc1 Sn1' _cell_volume 90.05058802 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.77877981 1.77877981 1.77877981 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 3.55755961 3.55755961 3.55755961 1 Tc Tc3 1 5.33633942 5.33633942 5.33633942 1 [/CIF]
LaMgSnTc
F-43m
216
cubic
-43m
7,022.470114
false
[CIF] data_Na2SmPu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53913502 _cell_length_b 5.53913502 _cell_length_c 5.53913502 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2SmPu _chemical_formula_sum 'Na2 Sm1 Pu1' _cell_volume 120.17409404 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.95837997 1.95837997 1.95837997 1 Na Na1 1 5.87513990 5.87513990 5.87513990 1 Pu Pu2 1 3.91675994 3.91675993 3.91675993 1 Sm Sm3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Na2PuSm
Fm-3m
225
cubic
m-3m
6,084.514406
false
[CIF] data_AgTe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35220208 _cell_length_b 3.35220208 _cell_length_c 7.74349808 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgTe2W _chemical_formula_sum 'Ag1 Te2 W1' _cell_volume 87.01569183 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Te Te1 1 1.67610104 1.67610104 2.21490714 1 Te Te2 1 1.67610104 1.67610104 5.52859094 1 W W3 1 0.00000000 0.00000000 3.87174904 1 [/CIF]
AgTe2W
P4/mmm
123
tetragonal
4/mmm
10,436.793773
false
[CIF] data_SrCa2Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91643622 _cell_length_b 5.91643622 _cell_length_c 5.91643622 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCa2Ti _chemical_formula_sum 'Sr1 Ca2 Ti1' _cell_volume 146.44197016 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.09177608 2.09177608 2.09177608 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 6.27532826 6.27532826 6.27532826 1 Ti Ti3 1 4.18355217 4.18355217 4.18355217 1 [/CIF]
Ca2SrTi
F-43m
216
cubic
-43m
2,445.225406
false
[CIF] data_BeNb2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05907809 _cell_length_b 3.05907809 _cell_length_c 6.83136489 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.24113310 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNb2As _chemical_formula_sum 'Be1 Nb2 As1' _cell_volume 61.96307055 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.87827981 0.00000000 3.12614830 1 Be Be1 1 0.00000000 0.00000000 1.87334135 1 Nb Nb2 1 1.87827981 0.00000000 0.31226087 1 Nb Nb3 1 0.00000000 0.00000000 4.93529682 1 [/CIF]
AsBeNb2
Cmm2
35
orthorhombic
mm2
7,228.897262
false
[CIF] data_Tc2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31459590 _cell_length_b 4.31459590 _cell_length_c 2.72777034 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2Rh _chemical_formula_sum 'Tc2 Rh1' _cell_volume 43.97630010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rh Rh0 1 0.00000000 0.00000000 0.00000000 1 Tc Tc1 1 -0.00000000 2.49103311 1.36388517 1 Tc Tc2 1 2.15729795 1.24551655 1.36388517 1 [/CIF]
RhTc2
P6/mmm
191
hexagonal
6/mmm
11,355.066702
false
[CIF] data_SiTcAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87080446 _cell_length_b 2.87080446 _cell_length_c 9.00385444 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 112.05964308 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiTcAs2 _chemical_formula_sum 'Si1 Tc1 As2' _cell_volume 68.77310335 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.42460629 1 As As1 1 1.60409451 0.00000000 6.39943822 1 Si Si2 1 0.00000000 0.00000000 4.27823222 1 Tc Tc3 1 1.60409451 0.00000000 2.40350493 1 [/CIF]
As2SiTc
Cmm2
35
orthorhombic
mm2
6,684.228921
false
[CIF] data_MgZr4Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86329236 _cell_length_b 5.86329236 _cell_length_c 5.86329236 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr4Sb _chemical_formula_sum 'Mg1 Zr4 Sb1' _cell_volume 142.53110510 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 2.07298690 2.07298690 2.07298690 1 Zr Zr2 1 3.09799892 3.09799892 5.19394866 1 Zr Zr3 1 3.09799892 5.19394866 3.09799892 1 Zr Zr4 1 5.19394866 3.09799892 3.09799892 1 Zr Zr5 1 5.19394866 5.19394866 5.19394866 1 [/CIF]
MgSbZr4
F-43m
216
cubic
-43m
5,952.880962
false
[CIF] data_LiYAlCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87464062 _cell_length_b 4.87464062 _cell_length_c 4.87464062 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYAlCr _chemical_formula_sum 'Li1 Y1 Al1 Cr1' _cell_volume 81.90545215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.72344572 1.72344572 1.72344572 1 Cr Cr1 1 5.17033716 5.17033716 5.17033716 1 Li Li2 1 -0.00000000 -0.00000000 -0.00000000 1 Y Y3 1 3.44689144 3.44689144 3.44689144 1 [/CIF]
AlCrLiY
F-43m
216
cubic
-43m
3,544.365918
false
[CIF] data_NaSbTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25284658 _cell_length_b 6.14425067 _cell_length_c 6.30788684 _cell_angle_alpha 90.00000000 _cell_angle_beta 103.29360169 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSbTe2 _chemical_formula_sum 'Na1 Sb1 Te2' _cell_volume 122.69321131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78367317 0.00000000 2.52423700 1 Sb Sb1 1 -0.96079284 3.07212534 5.15664600 1 Te Te2 1 -0.80368633 0.00000000 5.41898650 1 Te Te3 1 2.23397045 3.07212534 2.24729104 1 [/CIF]
NaSbTe2
Pm
6
monoclinic
m
5,412.949987
false
[CIF] data_ScMnIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36451449 _cell_length_b 5.36451449 _cell_length_c 5.36451449 _cell_angle_alpha 145.35780850 _cell_angle_beta 145.35780850 _cell_angle_gamma 49.80162742 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScMnIr _chemical_formula_sum 'Sc1 Mn1 Ir1' _cell_volume 49.64910384 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.66197499 1 Mn Mn1 1 0.00000000 -0.00000000 3.39297565 1 Sc Sc2 1 0.00000000 0.00000000 6.40832407 1 [/CIF]
IrMnSc
I4mm
107
tetragonal
4mm
9,769.796801
false
[CIF] data_BaTeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59344533 _cell_length_b 5.59344533 _cell_length_c 5.59344533 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTeCl2 _chemical_formula_sum 'Ba1 Te1 Cl2' _cell_volume 123.74372754 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 3.95516312 3.95516312 3.95516312 1 Cl Cl1 1 5.93274468 5.93274468 5.93274468 1 Cl Cl2 1 1.97758156 1.97758156 1.97758156 1 Te Te3 1 0.00000000 -0.00000000 0.00000000 1 [/CIF]
BaCl2Te
Fm-3m
225
cubic
m-3m
4,506.602698
false
[CIF] data_BaHfGaHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34634474 _cell_length_b 5.34634474 _cell_length_c 5.34634474 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHfGaHg _chemical_formula_sum 'Ba1 Hf1 Ga1 Hg1' _cell_volume 108.05773993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.89021831 1.89021831 1.89021831 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 5.67065493 5.67065493 5.67065493 1 Hg Hg3 1 3.78043662 3.78043662 3.78043662 1 [/CIF]
BaGaHfHg
F-43m
216
cubic
-43m
9,007.145289
false
[CIF] data_NbSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58012777 _cell_length_b 3.58012777 _cell_length_c 3.82907882 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSb _chemical_formula_sum 'Nb1 Sb1' _cell_volume 42.50323553 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 1.79006389 1.03349387 1.91453941 1 [/CIF]
NbSb
P-6m2
187
hexagonal
-6m2
8,386.700577
false
[CIF] data_Mg2Cu9P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87920632 _cell_length_b 4.87920632 _cell_length_c 16.16743500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Cu9P _chemical_formula_sum 'Mg4 Cu18 P2' _cell_volume 333.32671338 _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 Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.00000000 0.00000000 8.08371750 1 Cu Cu2 1 0.00000000 0.00000000 4.04185875 1 Cu Cu3 1 0.00000000 0.00000000 12.12557625 1 Cu Cu4 1 2.43960316 1.40850554 4.04185875 1 Cu Cu5 1 0.00000000 2.81701108 12.12557625 1 Cu Cu6 1 1.23042445 0.71038589 1.98342173 1 Cu Cu7 1 3.64878186 0.71038589 1.98342173 1 Cu Cu8 1 2.43960316 2.80474484 1.98342173 1 Cu Cu9 1 1.20917870 3.51513073 10.06713923 1 Cu Cu10 1 -1.20917870 3.51513073 10.06713923 1 Cu Cu11 1 -0.00000000 1.42077178 10.06713923 1 Cu Cu12 1 -1.20917870 3.51513073 14.18401327 1 Cu Cu13 1 1.20917870 3.51513073 14.18401327 1 Cu Cu14 1 -0.00000000 1.42077178 14.18401327 1 Cu Cu15 1 3.64878186 0.71038589 6.10029577 1 Cu Cu16 1 1.23042445 0.71038589 6.10029577 1 Cu Cu17 1 2.43960316 2.80474484 6.10029577 1 Mg Mg18 1 2.43960316 1.40850554 8.72688894 1 Mg Mg19 1 0.00000000 2.81701108 0.64317144 1 Mg Mg20 1 0.00000000 2.81701108 7.44054606 1 Mg Mg21 1 2.43960316 1.40850554 15.52426356 1 P P22 1 2.43960316 1.40850554 12.12557625 1 P P23 1 0.00000000 2.81701108 4.04185875 1 [/CIF]
Cu18Mg4P2
P6_3/mmc
194
hexagonal
6/mmm
6,490.762082
false
[CIF] data_BaTaNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73045920 _cell_length_b 4.73045920 _cell_length_c 7.47410003 _cell_angle_alpha 91.39042246 _cell_angle_beta 91.39042246 _cell_angle_gamma 37.13550441 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTaNb2 _chemical_formula_sum 'Ba1 Ta1 Nb2' _cell_volume 100.93594988 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 1.98460568 0.00000000 5.00769215 1 Nb Nb2 1 6.79253284 -0.00000000 2.46395885 1 Ta Ta3 1 4.38856926 0.00000000 3.73582550 1 [/CIF]
BaNb2Ta
C2/m
12
monoclinic
2/m
8,292.954297
false
[CIF] data_La4Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.81499419 _cell_length_b 7.81499419 _cell_length_c 7.81499419 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4Rh3 _chemical_formula_sum 'La8 Rh6' _cell_volume 367.42109564 _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 La La0 1 1.75456363 -1.75456363 2.75742537 1 La La1 1 0.50143087 5.01341987 -0.50143087 1 La La2 1 1.75456363 1.75456363 1.75456363 1 La La3 1 2.75742537 1.75456363 -1.75456363 1 La La4 1 4.01055813 4.01055813 4.01055813 1 La La5 1 5.01341987 -0.50143087 0.50143087 1 La La6 1 -0.50143087 0.50143087 5.01341987 1 La La7 1 -1.75456363 2.75742537 1.75456363 1 Rh Rh8 1 -2.25599450 3.38399175 4.51198900 1 Rh Rh9 1 4.51198900 -2.25599450 3.38399175 1 Rh Rh10 1 4.51198900 2.25599450 1.12799725 1 Rh Rh11 1 3.38399175 4.51198900 -2.25599450 1 Rh Rh12 1 1.12799725 4.51198900 2.25599450 1 Rh Rh13 1 2.25599450 1.12799725 4.51198900 1 [/CIF]
La8Rh6
I-43d
220
cubic
-43m
7,812.657813
false
[CIF] data_GdDyNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46501200 _cell_length_b 4.23721400 _cell_length_c 10.68787997 _cell_angle_alpha 90.00000000 _cell_angle_beta 97.08587472 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdDyNi2 _chemical_formula_sum 'Gd3 Dy3 Ni6' _cell_volume 245.60283644 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 2.14888827 0.00000000 8.35254915 1 Gd Gd1 1 0.68986588 2.11860700 5.79837324 1 Gd Gd2 1 3.45629086 0.00000000 4.79746142 1 Dy Dy3 1 -0.59208283 2.11860700 9.35237912 1 Dy Dy4 1 4.73984434 0.00000000 1.26483774 1 Dy Dy5 1 1.99558888 2.11860700 2.24954320 1 Ni Ni6 1 2.10426243 2.11860700 10.35910316 1 Ni Ni7 1 2.03601741 0.00000000 0.26536838 1 Ni Ni8 1 3.46469802 2.11860700 6.80625336 1 Ni Ni9 1 0.68771851 0.00000000 3.78797976 1 Ni Ni10 1 4.76654084 2.11860700 3.26560074 1 Ni Ni11 1 -0.61811351 0.00000000 7.33808255 1 [/CIF]
Dy3Gd3Ni6
Pm
6
monoclinic
m
8,866.543372
false
[CIF] data_Mn2BeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69622313 _cell_length_b 2.69622313 _cell_length_c 7.63221041 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2BeAs _chemical_formula_sum 'Mn2 Be1 As1' _cell_volume 55.48326320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.34811157 1.34811157 3.25179353 1 Be Be1 1 0.00000000 0.00000000 6.49779575 1 Mn Mn2 1 1.34811157 1.34811157 0.12500546 1 Mn Mn3 1 0.00000000 0.00000000 1.57372088 1 [/CIF]
AsBeMn2
P4mm
99
tetragonal
4mm
5,800.846054
false
[CIF] data_Mn2MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98814395 _cell_length_b 2.98814395 _cell_length_c 5.85683875 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2MoOs _chemical_formula_sum 'Mn2 Mo1 Os1' _cell_volume 52.29573818 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.49407197 1.49407197 4.46306622 1 Mn Mn1 1 1.49407197 1.49407197 1.39377253 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.00000000 0.00000000 2.92841937 1 [/CIF]
Mn2MoOs
P4/mmm
123
tetragonal
4/mmm
12,576.229694
false
[CIF] data_KSrMoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21979701 _cell_length_b 5.21979701 _cell_length_c 5.21979701 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrMoRh _chemical_formula_sum 'K1 Sr1 Mo1 Rh1' _cell_volume 100.56476526 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 3.69095386 3.69095386 3.69095386 1 Rh Rh2 1 1.84547693 1.84547693 1.84547693 1 Sr Sr3 1 5.53643079 5.53643079 5.53643079 1 [/CIF]
KMoRhSr
F-43m
216
cubic
-43m
5,376.083939
false
[CIF] data_NaAlIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36128918 _cell_length_b 4.36128918 _cell_length_c 4.36128918 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAlIr2 _chemical_formula_sum 'Na1 Al1 Ir2' _cell_volume 58.65832443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.08389715 3.08389715 3.08389715 1 Ir Ir1 1 4.62584573 4.62584573 4.62584573 1 Ir Ir2 1 1.54194858 1.54194858 1.54194858 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AlIr2Na
Fm-3m
225
cubic
m-3m
12,297.576601
false
[CIF] data_BPbCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35882477 _cell_length_b 3.35882477 _cell_length_c 8.04326528 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BPbCl2 _chemical_formula_sum 'B1 Pb1 Cl2' _cell_volume 90.74173676 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.30060933 1 Cl Cl1 1 1.67941239 1.67941239 7.20820471 1 Cl Cl2 1 0.00000000 0.00000000 2.38208066 1 Pb Pb3 1 1.67941239 1.67941239 4.21726842 1 [/CIF]
BCl2Pb
P4mm
99
tetragonal
4mm
5,287.070566
false
[CIF] data_SrTc2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40014276 _cell_length_b 3.40014276 _cell_length_c 7.18813009 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTc2Pt _chemical_formula_sum 'Sr1 Tc2 Pt1' _cell_volume 83.10176199 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 0.00000000 0.00000000 3.59406504 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 1.70007138 1.70007138 2.39752927 1 Tc Tc3 1 1.70007138 1.70007138 4.79060082 1 [/CIF]
PtSrTc2
P4/mmm
123
tetragonal
4/mmm
9,601.67673
false
[CIF] data_NbFeSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71349307 _cell_length_b 3.75013186 _cell_length_c 6.74988731 _cell_angle_alpha 90.00000000 _cell_angle_beta 94.69695736 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbFeSe2 _chemical_formula_sum 'Nb1 Fe1 Se2' _cell_volume 93.68385396 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.98279312 0.00000000 4.20407305 1 Nb Nb1 1 0.11199137 1.87506593 4.21011113 1 Se Se2 1 0.12549662 0.00000000 5.90747301 1 Se Se3 1 1.96816230 1.87506593 2.49639134 1 [/CIF]
FeNbSe2
Pm
6
monoclinic
m
5,435.726495
false
[CIF] data_B2IrAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02942234 _cell_length_b 4.02942234 _cell_length_c 2.79337555 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2IrAu _chemical_formula_sum 'B2 Ir1 Au1' _cell_volume 45.35392811 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.01471117 2.01471117 0.00000000 1 B B1 1 2.01471117 0.00000000 1.39668777 1 B B2 1 0.00000000 2.01471117 1.39668777 1 Ir Ir3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuB2Ir
P4/mmm
123
tetragonal
4/mmm
15,040.785318
false
[CIF] data_Ho(SbO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.90984370 _cell_length_b 5.81136036 _cell_length_c 5.41799353 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho(SbO3)2 _chemical_formula_sum 'Ho2 Sb4 O12' _cell_volume 249.04864928 _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 Ho Ho0 1 0.00000000 3.86095258 0.14047644 1 Ho Ho1 1 3.95492185 1.95040777 2.84947320 1 Sb Sb2 1 5.94104417 1.35047751 0.03093013 1 Sb Sb3 1 1.96879953 1.35047751 0.03093013 1 Sb Sb4 1 1.98612232 4.46088285 2.73992690 1 Sb Sb5 1 5.92372138 4.46088285 2.73992690 1 O O6 1 3.95492185 1.28664692 0.69743078 1 O O7 1 6.42026371 5.41008418 0.97299411 1 O O8 1 1.48957999 5.41008418 0.97299411 1 O O9 1 6.28667096 2.75552509 1.53497332 1 O O10 1 1.62317274 2.75552509 1.53497332 1 O O11 1 3.95492185 4.15875365 2.27637193 1 O O12 1 0.00000000 4.52471343 3.40642755 1 O O13 1 2.46534186 0.40127618 3.68199087 1 O O14 1 5.44450184 0.40127618 3.68199087 1 O O15 1 5.57809459 3.05583527 4.24397009 1 O O16 1 2.33174911 3.05583527 4.24397009 1 O O17 1 0.00000000 1.65260671 4.98536870 1 [/CIF]
Ho2O12Sb4
Pmn2_1
31
orthorhombic
mm2
6,726.826193
false
[CIF] data_Ge8PSe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.92568265 _cell_length_b 7.29836644 _cell_length_c 10.88091113 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge8PSe6 _chemical_formula_sum 'Ge16 P2 Se12' _cell_volume 708.81413510 _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 0.00000000 4.79286009 0.76742457 1 Ge Ge1 1 4.46284133 2.50550635 6.20788013 1 Ge Ge2 1 2.23234554 1.32889744 9.26293597 1 Ge Ge3 1 2.23049578 5.96946900 3.82248040 1 Ge Ge4 1 6.69518687 5.96946900 3.82248040 1 Ge Ge5 1 6.69333711 1.32889744 9.26293597 1 Ge Ge6 1 1.33611552 3.49748237 3.21440482 1 Ge Ge7 1 3.12672581 3.80088407 8.65486038 1 Ge Ge8 1 5.79895684 3.80088407 8.65486038 1 Ge Ge9 1 7.58956713 3.49748237 3.21440482 1 Ge Ge10 1 1.73701550 1.59182204 1.38371154 1 Ge Ge11 1 2.72582583 5.70654440 6.82416711 1 Ge Ge12 1 6.19985682 5.70654440 6.82416711 1 Ge Ge13 1 7.18866715 1.59182204 1.38371154 1 Ge Ge14 1 0.00000000 5.48663667 5.32070940 1 Ge Ge15 1 4.46284133 1.81172977 10.76116496 1 P P16 1 0.00000000 1.76777251 5.55487150 1 P P17 1 4.46284133 5.53059393 0.11441594 1 Se Se18 1 0.00000000 2.44109243 10.41335849 1 Se Se19 1 4.46284133 4.85727401 4.97290292 1 Se Se20 1 0.00000000 7.17214535 2.25793693 1 Se Se21 1 4.46284133 0.12622109 7.69839250 1 Se Se22 1 0.00000000 0.07274041 7.23257808 1 Se Se23 1 4.46284133 7.22562603 1.79212251 1 Se Se24 1 0.00000000 3.59216517 6.97760493 1 Se Se25 1 4.46284133 3.70620127 1.53714936 1 Se Se26 1 1.96127193 5.55820620 10.20340576 1 Se Se27 1 2.50156939 1.74016024 4.76295019 1 Se Se28 1 6.42411326 1.74016024 4.76295019 1 Se Se29 1 6.96441072 5.55820620 10.20340576 1 [/CIF]
Ge16P2Se12
Pmn2_1
31
orthorhombic
mm2
5,087.659806
false
[CIF] data_CaTl2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76241246 _cell_length_b 3.76241246 _cell_length_c 7.41210991 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 93.75672473 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTl2Zn _chemical_formula_sum 'Ca1 Tl2 Zn1' _cell_volume 104.69850007 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl1 1 2.57179504 0.00000000 2.09921159 1 Tl Tl2 1 2.57179504 0.00000000 5.31289832 1 Zn Zn3 1 0.00000000 0.00000000 3.70605495 1 [/CIF]
CaTl2Zn
Cmmm
65
orthorhombic
mmm
8,155.704587
false
[CIF] data_Mn2NbCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81306334 _cell_length_b 2.81306334 _cell_length_c 7.58060491 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2NbCd _chemical_formula_sum 'Mn2 Nb1 Cd1' _cell_volume 59.98779304 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.40653167 1.40653167 5.89793538 1 Mn Mn1 1 0.00000000 0.00000000 0.40399348 1 Mn Mn2 1 1.40653167 1.40653167 1.56917711 1 Nb Nb3 1 0.00000000 0.00000000 3.49980147 1 [/CIF]
CdMn2Nb
P4mm
99
tetragonal
4mm
8,724.959595
false
[CIF] data_BC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28190358 _cell_length_b 4.28190358 _cell_length_c 2.45872091 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BC _chemical_formula_sum 'B3 C3' _cell_volume 39.04034384 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -1.07047590 1.85411864 0.00000000 1 B B1 1 1.07047590 1.85411864 0.00000000 1 B B2 1 2.14095179 0.00000000 0.00000000 1 C C3 1 0.00000000 0.00000000 0.00000000 1 C C4 1 2.14095179 1.23607909 1.22936045 1 C C5 1 -0.00000000 2.47215819 1.22936045 1 [/CIF]
C3B3
P6/mmm
191
hexagonal
6/mmm
2,912.000716
false
[CIF] data_BeGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10614751 _cell_length_b 4.10614751 _cell_length_c 4.10614751 _cell_angle_alpha 40.34602771 _cell_angle_beta 40.34602771 _cell_angle_gamma 40.34602771 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeGa _chemical_formula_sum 'Be1 Ga1' _cell_volume 26.16253192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000000 -0.00000000 5.64983031 1 [/CIF]
BeGa
R-3m
166
trigonal
-3m
4,997.331424
false
[CIF] data_MnBe2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71598052 _cell_length_b 2.71598052 _cell_length_c 5.69478514 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnBe2Pt _chemical_formula_sum 'Mn1 Be2 Pt1' _cell_volume 42.00786838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.20518311 1 Be Be1 1 1.35799026 1.35799026 1.31559747 1 Mn Mn2 1 0.00000000 0.00000000 2.58463063 1 Pt Pt3 1 1.35799026 1.35799026 4.43676650 1 [/CIF]
Be2MnPt
P4mm
99
tetragonal
4mm
10,595.670549
false
[CIF] data_Ca2ScFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42426777 _cell_length_b 3.42426777 _cell_length_c 8.61048786 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2ScFe _chemical_formula_sum 'Ca2 Sc1 Fe1' _cell_volume 100.96322050 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 1.71213389 1.71213389 8.24473595 1 Ca Ca1 1 0.00000000 0.00000000 2.74490625 1 Fe Fe2 1 1.71213389 1.71213389 4.76376334 1 Sc Sc3 1 0.00000000 0.00000000 5.77281410 1 [/CIF]
Ca2FeSc
P4mm
99
tetragonal
4mm
2,976.20879
false
[CIF] data_YSnPtW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87523349 _cell_length_b 4.87523349 _cell_length_c 4.87523349 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSnPtW _chemical_formula_sum 'Y1 Sn1 Pt1 W1' _cell_volume 81.93534046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.44731066 3.44731066 3.44731066 1 Sn Sn1 1 1.72365533 1.72365533 1.72365533 1 W W2 1 5.17096599 5.17096599 5.17096599 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PtSnWY
F-43m
216
cubic
-43m
11,887.084738
false
[CIF] data_SiOsBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64426904 _cell_length_b 4.05561564 _cell_length_c 4.94040401 _cell_angle_alpha 90.00000000 _cell_angle_beta 106.86867477 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiOsBr2 _chemical_formula_sum 'Si1 Os1 Br2' _cell_volume 89.05043111 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.46642946 2.02780782 3.23366033 1 Br Br1 1 2.74423792 2.02780782 1.49416983 1 Os Os2 1 -0.71680083 0.00000000 2.36391508 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Br2OsSi
P2/m
10
monoclinic
2/m
7,050.935475
false
[CIF] data_Sc2CuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62378659 _cell_length_b 4.62378659 _cell_length_c 4.62378659 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CuW _chemical_formula_sum 'Sc2 Cu1 W1' _cell_volume 69.90018810 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 3.26951085 3.26951085 3.26951085 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 4.90426628 4.90426628 4.90426628 1 W W3 1 1.63475543 1.63475542 1.63475543 1 [/CIF]
CuSc2W
F-43m
216
cubic
-43m
8,012.799808
false
[CIF] data_Hf3Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43436047 _cell_length_b 5.37227777 _cell_length_c 6.32969722 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.04739020 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3Pb _chemical_formula_sum 'Hf6 Pb2' _cell_volume 184.76396325 _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 2.98688367 4.02920833 5.54453853 1 Hf Hf1 1 0.45167085 4.02920833 0.78741681 1 Hf Hf2 1 3.11296595 4.02920833 2.40182298 1 Hf Hf3 1 4.86698662 1.34306944 5.54122283 1 Hf Hf4 1 2.33177380 1.34306944 0.78410111 1 Hf Hf5 1 2.20569152 1.34306944 3.92681667 1 Pb Pb6 1 0.36242445 4.02920833 3.98958228 1 Pb Pb7 1 4.95623302 1.34306944 2.33905736 1 [/CIF]
Hf6Pb2
P2_1/m
11
monoclinic
2/m
13,349.275767
false
[CIF] data_Sc2FeBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82299076 _cell_length_b 4.82299076 _cell_length_c 4.82299076 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2FeBi _chemical_formula_sum 'Sc2 Fe1 Bi1' _cell_volume 79.32942220 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.41036947 3.41036947 3.41036947 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 1.70518474 1.70518474 1.70518473 1 Sc Sc3 1 5.11555421 5.11555421 5.11555421 1 [/CIF]
BiFeSc2
Fm-3m
225
cubic
m-3m
7,425.429336
false
[CIF] data_FeRe2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28003766 _cell_length_b 4.28003766 _cell_length_c 4.28003766 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeRe2Se _chemical_formula_sum 'Fe1 Re2 Se1' _cell_volume 55.44058088 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 1.51322183 1.51322183 1.51322182 1 Re Re2 1 4.53966547 4.53966547 4.53966547 1 Se Se3 1 3.02644365 3.02644365 3.02644365 1 [/CIF]
FeRe2Se
Fm-3m
225
cubic
m-3m
15,192.066018
false
[CIF] data_LaSb4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09619382 _cell_length_b 6.09619382 _cell_length_c 6.09619382 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSb4Ir _chemical_formula_sum 'La1 Sb4 Ir1' _cell_volume 160.19955351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.46598999 6.46598999 6.46598998 1 La La1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 5.38080711 5.38080711 3.24051287 1 Sb Sb3 1 5.38080711 3.24051287 5.38080711 1 Sb Sb4 1 3.24051287 5.38080711 5.38080711 1 Sb Sb5 1 3.24051287 3.24051287 3.24051287 1 [/CIF]
IrLaSb4
F-43m
216
cubic
-43m
8,480.615049
false
[CIF] data_MgIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20678817 _cell_length_b 4.20678817 _cell_length_c 4.20678817 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgIr _chemical_formula_sum 'Mg1 Ir1' _cell_volume 52.64255180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 1.48732422 1.48732422 1.48732422 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrMg
F-43m
216
cubic
-43m
6,829.89763
false
[CIF] data_Cu3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79000000 _cell_length_b 2.79000000 _cell_length_c 11.16000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3Ni _chemical_formula_sum 'Cu6 Ni2' _cell_volume 86.87055600 _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 Cu Cu0 1 0.00000000 0.00000000 8.37000000 1 Cu Cu1 1 1.39500000 1.39500000 9.76500000 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 1.39500000 1.39500000 1.39500000 1 Cu Cu4 1 0.00000000 0.00000000 2.79000000 1 Cu Cu5 1 0.00000000 0.00000000 5.58000000 1 Ni Ni6 1 1.39500000 1.39500000 4.18500000 1 Ni Ni7 1 1.39500000 1.39500000 6.97500000 1 [/CIF]
Cu6Ni2
P4/mmm
123
tetragonal
4/mmm
9,531.987575
false
[CIF] data_MgFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53963174 _cell_length_b 6.38490802 _cell_length_c 2.62954668 _cell_angle_alpha 81.58363801 _cell_angle_beta 74.97791253 _cell_angle_gamma 23.43844945 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFe2 _chemical_formula_sum 'Mg1 Fe2' _cell_volume 40.96836964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.56760691 2.11119026 8.38675737 1 Fe Fe1 1 1.56760691 2.11119026 3.99220203 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Fe4Mg2
Fmmm
69
orthorhombic
mmm
5,512.179575
false
[CIF] data_Hf _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67999828 _cell_length_b 5.67999828 _cell_length_c 5.67999828 _cell_angle_alpha 148.91495308 _cell_angle_beta 148.91495308 _cell_angle_gamma 44.53650592 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf _chemical_formula_sum Hf2 _cell_volume 48.70372992 _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 0.00000000 -0.00000000 8.92981758 1 Hf Hf1 1 0.00000000 -0.00000000 1.58294850 1 [/CIF]
Hf4
I4/mmm
139
tetragonal
4/mmm
12,172.26614
false
[CIF] data_AlCr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75878654 _cell_length_b 4.75878654 _cell_length_c 4.75878654 _cell_angle_alpha 137.20950921 _cell_angle_beta 137.20950921 _cell_angle_gamma 62.11585503 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCr3 _chemical_formula_sum 'Al1 Cr3' _cell_volume 49.14265872 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 1.73600305 -0.00000000 2.03829808 1 Cr Cr2 1 0.00000000 0.00000000 4.07659615 1 Cr Cr3 1 -0.00000000 1.73600305 2.03829808 1 [/CIF]
AlCr3
I4/mmm
139
tetragonal
4/mmm
6,182.582972
false
[CIF] data_KIn2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44599819 _cell_length_b 5.44599819 _cell_length_c 5.44599819 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KIn2As _chemical_formula_sum 'K1 In2 As1' _cell_volume 114.21351041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.77635338 5.77635338 5.77635338 1 In In1 1 1.92545112 1.92545113 1.92545112 1 In In2 1 3.85090225 3.85090225 3.85090225 1 K K3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsIn2K
F-43m
216
cubic
-43m
4,996.379547
false
[CIF] data_Tl2FeGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85390481 _cell_length_b 5.85390481 _cell_length_c 5.85390481 _cell_angle_alpha 144.71577289 _cell_angle_beta 127.61200534 _cell_angle_gamma 64.74752570 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2FeGe _chemical_formula_sum 'Tl2 Fe1 Ge1' _cell_volume 90.66127044 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 0.00000000 0.00000000 4.94405115 1 Tl Tl2 1 1.77414541 -0.00000000 2.43269782 1 Tl Tl3 1 0.00000000 2.58398294 2.51135333 1 [/CIF]
FeGeTl2
Immm
71
orthorhombic
mmm
9,840.224674
false
[CIF] data_Al4InW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18867042 _cell_length_b 5.18867042 _cell_length_c 5.18867042 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al4InW _chemical_formula_sum 'Al4 In1 W1' _cell_volume 98.77641483 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.75923944 2.75923944 4.57864864 1 Al Al1 1 2.75923944 4.57864864 2.75923944 1 Al Al2 1 4.57864864 2.75923944 2.75923944 1 Al Al3 1 4.57864864 4.57864864 4.57864864 1 In In4 1 0.00000000 0.00000000 0.00000000 1 W W5 1 1.83447202 1.83447202 1.83447202 1 [/CIF]
Al4InW
F-43m
216
cubic
-43m
6,835.122265
false
[CIF] data_NdTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.63280087 _cell_length_b 13.63280087 _cell_length_c 4.37872059 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 161.49405327 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdTe3 _chemical_formula_sum 'Nd2 Te6' _cell_volume 258.30246712 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 2.19206966 8.87378125 3.28404044 1 Nd Nd1 1 2.19206966 -8.87378125 1.09468015 1 Te Te2 1 2.19206966 11.46295220 1.09468015 1 Te Te3 1 2.19206966 -1.99693291 3.28404044 1 Te Te4 1 2.19206966 -5.55418182 1.09468015 1 Te Te5 1 2.19206966 5.55418182 3.28404044 1 Te Te6 1 2.19206966 1.99693291 1.09468015 1 Te Te7 1 2.19206966 -11.46295220 3.28404044 1 [/CIF]
Nd2Te6
Cmcm
63
orthorhombic
mmm
6,776.348987
false
[CIF] data_Y3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.34191392 _cell_length_b 6.34191392 _cell_length_c 6.34191392 _cell_angle_alpha 147.07259151 _cell_angle_beta 130.46175708 _cell_angle_gamma 60.77107431 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3Ru _chemical_formula_sum 'Y3 Ru1' _cell_volume 104.50539281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.47079735 1 Y Y1 1 1.79734847 -0.00000000 3.32053990 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 -0.00000000 2.65702595 2.15025745 1 [/CIF]
RuY3
Immm
71
orthorhombic
mmm
5,843.962965
false
[CIF] data_CdBi2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38235309 _cell_length_b 3.38235309 _cell_length_c 8.73126219 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdBi2Ir _chemical_formula_sum 'Cd1 Bi2 Ir1' _cell_volume 99.88836732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 1.69117655 1.69117655 6.08798004 1 Bi Bi1 1 1.69117655 1.69117655 2.64328215 1 Cd Cd2 1 0.00000000 0.00000000 0.00000000 1 Ir Ir3 1 0.00000000 0.00000000 4.36563110 1 [/CIF]
Bi2CdIr
P4/mmm
123
tetragonal
4/mmm
12,012.278944
false
[CIF] data_KCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52021570 _cell_length_b 5.52021570 _cell_length_c 9.68587382 _cell_angle_alpha 92.55114812 _cell_angle_beta 92.55114812 _cell_angle_gamma 48.85208201 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCl2 _chemical_formula_sum 'K2 Cl4' _cell_volume 221.99029726 _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 Cl Cl0 1 0.06102810 -0.00000000 9.38152265 1 Cl Cl1 1 6.03870774 -0.00000000 3.27718986 1 Cl Cl2 1 2.82337874 0.00000000 6.50285202 1 Cl Cl3 1 4.13212895 0.00000000 2.68516194 1 K K4 1 -0.18874027 0.00000000 6.23666153 1 K K5 1 7.09828080 -0.00000000 9.00140053 1 [/CIF]
Cl4K2
Cm
8
monoclinic
m
1,645.71551
false
[CIF] data_Hg3Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.97491465 _cell_length_b 19.80103567 _cell_length_c 4.17364856 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg3Se _chemical_formula_sum 'Hg18 Se6' _cell_volume 659.06739444 _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 Hg Hg0 1 2.07469151 3.30352559 1.08465927 1 Hg Hg1 1 2.07469151 16.49751008 1.08465927 1 Hg Hg2 1 2.06916354 9.90051784 3.23817394 1 Hg Hg3 1 1.91829379 0.00000000 0.93547462 1 Hg Hg4 1 1.91276581 13.20404342 3.08898929 1 Hg Hg5 1 1.91276581 6.59699225 3.08898929 1 Hg Hg6 1 3.98745733 0.00000000 3.02532930 1 Hg Hg7 1 3.98745733 13.00528657 0.99497499 1 Hg Hg8 1 3.98745733 6.79574910 0.99497499 1 Hg Hg9 1 5.90022314 3.30352559 1.08465927 1 Hg Hg10 1 5.90022314 16.49751008 1.08465927 1 Hg Hg11 1 5.90575111 9.90051784 3.23817394 1 Hg Hg12 1 6.05662086 0.00000000 0.93547462 1 Hg Hg13 1 6.06214884 13.20404342 3.08898929 1 Hg Hg14 1 6.06214884 6.59699225 3.08898929 1 Hg Hg15 1 0.00000000 9.90051784 1.14831926 1 Hg Hg16 1 0.00000000 3.10476873 3.17867357 1 Hg Hg17 1 0.00000000 16.69626694 3.17867357 1 Se Se18 1 3.98745733 9.90051784 1.14225169 1 Se Se19 1 3.98745733 3.42897841 3.16746833 1 Se Se20 1 3.98745733 16.37205726 3.16746833 1 Se Se21 1 0.00000000 0.00000000 3.03139687 1 Se Se22 1 0.00000000 13.32949625 1.00618023 1 Se Se23 1 0.00000000 6.47153942 1.00618023 1 [/CIF]
Hg18Se6
Pmmn
59
orthorhombic
mmm
10,290.711709
false
[CIF] data_InGa2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28536550 _cell_length_b 4.94758389 _cell_length_c 6.34302952 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.48051409 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InGa2Bi _chemical_formula_sum 'In1 Ga2 Bi1' _cell_volume 101.69532184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.02410266 2.47379194 4.83505494 1 Ga Ga1 1 3.17940339 0.00000000 0.10742417 1 Ga Ga2 1 2.28414574 2.47379194 1.47736351 1 In In3 1 1.15860075 0.00000000 2.96474888 1 [/CIF]
BiGa2In
Pm
6
monoclinic
m
7,564.11809
false
[CIF] data_NbGa2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19063066 _cell_length_b 5.19063066 _cell_length_c 4.62099318 _cell_angle_alpha 93.17930395 _cell_angle_beta 93.17930395 _cell_angle_gamma 31.65228054 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGa2Si _chemical_formula_sum 'Nb1 Ga2 Si1' _cell_volume 65.22526913 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.50481461 -0.00000000 1.17355819 1 Ga Ga1 1 2.21654943 -0.00000000 3.43975068 1 Nb Nb2 1 4.86068202 -0.00000000 2.30665444 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga2NbSi
C2/m
12
monoclinic
2/m
6,630.363967
false
[CIF] data_VCr2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62161126 _cell_length_b 4.31258469 _cell_length_c 4.36915844 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCr2Bi _chemical_formula_sum 'V1 Cr2 Bi1' _cell_volume 68.23972413 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 1.81080563 2.15629235 0.00000000 1 Cr Cr1 1 1.81080563 0.00000000 2.18457922 1 Cr Cr2 1 0.00000000 2.15629235 2.18457922 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiCr2V
Pmmm
47
orthorhombic
mmm
8,855.451683
false
[CIF] data_Sr5Sb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.59231458 _cell_length_b 9.59231458 _cell_length_c 7.46495051 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr5Sb3 _chemical_formula_sum 'Sr10 Sb6' _cell_volume 594.84578788 _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 Sb Sb0 1 -1.87238566 3.24306709 5.59871288 1 Sb Sb1 1 -2.92377163 5.06412102 1.86623763 1 Sb Sb2 1 2.92377163 5.06412102 5.59871288 1 Sb Sb3 1 3.74477132 0.00000000 5.59871288 1 Sb Sb4 1 5.84754327 0.00000000 1.86623763 1 Sb Sb5 1 1.87238566 3.24306709 1.86623763 1 Sr Sr6 1 4.79615729 2.76906270 3.73247526 1 Sr Sr7 1 0.00000000 5.53812541 0.00000000 1 Sr Sr8 1 0.00000000 5.53812541 3.73247526 1 Sr Sr9 1 4.79615729 2.76906270 0.00000000 1 Sr Sr10 1 -3.57972892 6.20027237 5.59871288 1 Sr Sr11 1 -1.21642837 2.10691573 1.86623763 1 Sr Sr12 1 1.21642837 2.10691573 5.59871288 1 Sr Sr13 1 7.15945785 0.00000000 5.59871288 1 Sr Sr14 1 2.43285673 0.00000000 1.86623763 1 Sr Sr15 1 3.57972892 6.20027237 1.86623763 1 [/CIF]
Sb6Sr10
P6_3/mcm
193
hexagonal
6/mmm
4,485.343605
false
[CIF] data_LaTaCoSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95411607 _cell_length_b 4.95411607 _cell_length_c 4.95411607 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTaCoSn _chemical_formula_sum 'La1 Ta1 Co1 Sn1' _cell_volume 85.97724709 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 -0.00000000 -0.00000000 0.00000000 1 La La1 1 5.25463361 5.25463361 5.25463361 1 Sn Sn2 1 3.50308907 3.50308907 3.50308907 1 Ta Ta3 1 1.75154453 1.75154454 1.75154454 1 [/CIF]
CoLaSnTa
F-43m
216
cubic
-43m
9,608.500812
false
[CIF] data_YAl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92028067 _cell_length_b 5.92028067 _cell_length_c 5.92028067 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl7 _chemical_formula_sum 'Y1 Al7' _cell_volume 146.72762629 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.09313530 0.00000000 2.09313531 1 Al Al1 1 0.00000000 2.09313530 2.09313531 1 Al Al2 1 2.09313530 2.09313530 4.18627061 1 Al Al3 1 2.09313530 4.18627061 2.09313531 1 Al Al4 1 4.18627061 2.09313530 2.09313531 1 Al Al5 1 2.09313530 2.09313530 -0.00000000 1 Al Al6 1 0.00000000 0.00000000 0.00000000 1 Y Y7 1 4.18627061 4.18627061 4.18627061 1 [/CIF]
Al7Y
Fm-3m
225
cubic
m-3m
3,143.640644
false
[CIF] data_KSi2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21977210 _cell_length_b 3.21977210 _cell_length_c 7.76608521 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSi2Pd _chemical_formula_sum 'K1 Si2 Pd1' _cell_volume 80.51048009 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 0.00000000 3.88304260 1 Si Si2 1 1.60988605 1.60988605 5.20515928 1 Si Si3 1 1.60988605 1.60988605 2.56092593 1 [/CIF]
KPdSi2
P4/mmm
123
tetragonal
4/mmm
4,160.057817
false
[CIF] data_TaN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11547879 _cell_length_b 3.11547879 _cell_length_c 3.79377000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaN2 _chemical_formula_sum 'Ta1 N2' _cell_volume 31.88975820 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.00000000 0.00000000 1 N N1 1 -0.00000002 1.79872252 1.19745039 1 N N2 1 -0.00000002 1.79872252 2.59631961 1 [/CIF]
N2Ta
P-6m2
187
hexagonal
-6m2
10,880.87357
false
[CIF] data_NbInCoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52363108 _cell_length_b 4.52363108 _cell_length_c 4.52363108 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbInCoPt _chemical_formula_sum 'Nb1 In1 Co1 Pt1' _cell_volume 65.45555944 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 4.79803531 4.79803531 4.79803531 1 Nb Nb2 1 1.59934510 1.59934510 1.59934510 1 Pt Pt3 1 3.19869021 3.19869021 3.19869021 1 [/CIF]
CoInNbPt
F-43m
216
cubic
-43m
11,713.900707
false
[CIF] data_BeGeIr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15618834 _cell_length_b 4.15618834 _cell_length_c 4.15618834 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeGeIr3 _chemical_formula_sum 'Be1 Ge1 Ir3' _cell_volume 71.79358807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 2.07809417 2.07809417 2.07809417 1 Ir Ir2 1 0.00000000 2.07809417 0.00000000 1 Ir Ir3 1 0.00000000 0.00000000 2.07809417 1 Ir Ir4 1 2.07809417 0.00000000 0.00000000 1 [/CIF]
BeGeIr3
Pm-3m
221
cubic
m-3m
15,226.125072
false
[CIF] data_SrCaTcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07954239 _cell_length_b 5.07954239 _cell_length_c 5.07954239 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCaTcRh _chemical_formula_sum 'Sr1 Ca1 Tc1 Rh1' _cell_volume 92.67418370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 5.38766831 5.38766831 5.38766831 1 Sr Sr2 1 3.59177887 3.59177887 3.59177887 1 Tc Tc3 1 1.79588944 1.79588944 1.79588944 1 [/CIF]
CaRhSrTc
F-43m
216
cubic
-43m
5,904.165625
false
[CIF] data_InCoTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.71806955 _cell_length_b 6.71806955 _cell_length_c 6.71806955 _cell_angle_alpha 152.45981929 _cell_angle_beta 152.45981929 _cell_angle_gamma 39.34219111 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCoTe _chemical_formula_sum 'In1 Co1 Te1' _cell_volume 64.70370028 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12.41932402 1 In In1 1 -0.00000000 0.00000000 8.04902374 1 Te Te2 1 0.00000000 -0.00000000 4.83567724 1 [/CIF]
CoInTe
I4mm
107
tetragonal
4mm
7,733.821873
false
[CIF] data_Ta2NbOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58903056 _cell_length_b 4.58903056 _cell_length_c 3.22335446 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbOs _chemical_formula_sum 'Ta2 Nb1 Os1' _cell_volume 67.88127102 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Os Os1 1 2.29451528 2.29451528 0.00000000 1 Ta Ta2 1 2.29451528 0.00000000 1.61167723 1 Ta Ta3 1 0.00000000 2.29451528 1.61167723 1 [/CIF]
NbOsTa2
P4/mmm
123
tetragonal
4/mmm
15,779.036716
false
[CIF] data_MgOs2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00105252 _cell_length_b 2.98795249 _cell_length_c 7.95700490 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.43377838 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgOs2Br _chemical_formula_sum 'Mg1 Os2 Br1' _cell_volume 70.38551659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33598096 1.49397625 3.97873333 1 Mg Mg1 1 1.67597594 0.00000000 1.74492793 1 Os Os2 1 -1.13660054 1.49397625 7.71041176 1 Os Os3 1 0.36568924 0.00000000 6.18940705 1 [/CIF]
BrMgOs2
Pm
6
monoclinic
m
11,434.338311
false
[CIF] data_LaBeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90866704 _cell_length_b 5.90866704 _cell_length_c 5.90866704 _cell_angle_alpha 148.05234012 _cell_angle_beta 148.05234012 _cell_angle_gamma 45.80810721 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBeSi _chemical_formula_sum 'La1 Be1 Si1' _cell_volume 57.56440261 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.43506936 1 La La1 1 0.00000000 -0.00000000 3.65260827 1 Si Si2 1 0.00000000 0.00000000 6.79795258 1 [/CIF]
BeLaSi
I4mm
107
tetragonal
4mm
5,077.097937
false
[CIF] data_Tl2FeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60105012 _cell_length_b 5.60105012 _cell_length_c 5.60105012 _cell_angle_alpha 139.87343631 _cell_angle_beta 126.51765351 _cell_angle_gamma 68.91864908 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2FeAs _chemical_formula_sum 'Tl2 Fe1 As1' _cell_volume 89.45731701 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.61822313 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 1.92148395 -0.00000000 2.17012097 1 Tl Tl3 1 0.00000000 2.52025337 2.44810216 1 [/CIF]
AsFeTl2
Immm
71
orthorhombic
mmm
10,015.010357
false
[CIF] data_Mg2VSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93481568 _cell_length_b 3.93481568 _cell_length_c 4.13531178 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2VSi _chemical_formula_sum 'Mg2 V1 Si1' _cell_volume 64.02609951 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96740784 0.00000000 2.06765589 1 Mg Mg1 1 0.00000000 1.96740784 2.06765589 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 1.96740784 1.96740784 0.00000000 1 [/CIF]
Mg2SiV
P4/mmm
123
tetragonal
4/mmm
3,310.309803
false
[CIF] data_GeBCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40192844 _cell_length_b 3.40192844 _cell_length_c 6.52856951 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeBCl2 _chemical_formula_sum 'Ge1 B1 Cl2' _cell_volume 75.55589951 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cl Cl1 1 1.70096422 1.70096422 1.62476242 1 Cl Cl2 1 1.70096422 1.70096422 4.90380709 1 Ge Ge3 1 0.00000000 0.00000000 3.26428475 1 [/CIF]
BCl2Ge
P4/mmm
123
tetragonal
4/mmm
3,392.399937
false
[CIF] data_P4PbSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81082026 _cell_length_b 5.81082026 _cell_length_c 5.81082026 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P4PbSe _chemical_formula_sum 'P4 Pb1 Se1' _cell_volume 138.73860658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.37947169 5.37947169 2.83826913 1 P P1 1 5.37947169 2.83826913 5.37947169 1 P P2 1 2.83826913 5.37947169 5.37947169 1 P P3 1 2.83826913 2.83826913 2.83826913 1 Pb Pb4 1 6.16330562 6.16330562 6.16330562 1 Se Se5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
P4PbSe
F-43m
216
cubic
-43m
4,907.879958
false
[CIF] data_LiCoRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58983557 _cell_length_b 4.10363013 _cell_length_c 5.09239357 _cell_angle_alpha 90.00000000 _cell_angle_beta 104.11823418 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoRe2 _chemical_formula_sum 'Li1 Co1 Re2' _cell_volume 52.48582762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67384015 0.00000000 2.46928748 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 1.63000933 2.05181506 1.22013045 1 Re Re3 1 -0.28232903 2.05181506 3.71844450 1 [/CIF]
CoLiRe2
P2/m
10
monoclinic
2/m
13,866.498885
false
[CIF] data_CdP2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.99910968 _cell_length_b 5.99910968 _cell_length_c 4.06596793 _cell_angle_alpha 94.72611544 _cell_angle_beta 94.72611544 _cell_angle_gamma 29.80174813 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdP2Pd _chemical_formula_sum 'Cd1 P2 Pd1' _cell_volume 72.46195756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.24091203 -0.00000000 2.58072588 1 P P1 1 11.39065697 -0.00000000 0.43524064 1 P P2 1 9.22534480 -0.00000000 0.60987573 1 Pd Pd3 1 5.60995314 -0.00000000 2.45090183 1 [/CIF]
CdP2Pd
Cm
8
monoclinic
m
6,434.323939
false
[CIF] data_Ba2ScAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26501083 _cell_length_b 7.25753829 _cell_length_c 7.25753829 _cell_angle_alpha 44.07413756 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2ScAu _chemical_formula_sum 'Ba2 Sc1 Au1' _cell_volume 156.26123394 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.13250541 -0.00000000 7.42243167 1 Ba Ba1 1 0.00000000 -0.00000000 13.31787015 1 Ba Ba2 1 2.13250541 -0.00000000 3.91936741 1 Sc Sc3 1 0.00000000 -0.00000000 9.10862677 1 [/CIF]
AuBa2Sc
Amm2
38
orthorhombic
mm2
5,489.496062
false
[CIF] data_ReC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01887105 _cell_length_b 5.01887105 _cell_length_c 5.01887105 _cell_angle_alpha 40.18196492 _cell_angle_beta 40.18196492 _cell_angle_gamma 40.18196492 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReC _chemical_formula_sum 'Re2 C2' _cell_volume 47.43730919 _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 0.00000000 -0.00000000 12.66066112 1 C C1 1 0.00000000 -0.00000000 1.16083498 1 Re Re2 1 -0.00000000 0.00000000 10.31286591 1 Re Re3 1 -0.00000000 -0.00000000 3.50863018 1 [/CIF]
C2Re2
R-3m
166
trigonal
-3m
13,877.18824
false