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_HfW2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45020890 _cell_length_b 4.40081316 _cell_length_c 4.62966130 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfW2Au _chemical_formula_sum 'Hf1 W2 Au1' _cell_volume 70.29550278 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.72510445 2.20040658 0.00000000 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.00000000 2.20040658 2.31483065 1 W W3 1 1.72510445 0.00000000 2.31483065 1 [/CIF]
AuHfW2
Pmmm
47
orthorhombic
mmm
17,554.569721
false
[CIF] data_Sr2MgOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62155602 _cell_length_b 3.62155602 _cell_length_c 8.96634884 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MgOs _chemical_formula_sum 'Sr2 Mg1 Os1' _cell_volume 117.59965461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 0.00000000 4.48317442 1 Sr Sr2 1 1.81077801 1.81077801 6.25716878 1 Sr Sr3 1 1.81077801 1.81077801 2.70918006 1 [/CIF]
MgOsSr2
P4/mmm
123
tetragonal
4/mmm
5,503.728874
false
[CIF] data_MgReBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96800934 _cell_length_b 4.96800934 _cell_length_c 4.96800934 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgReBi2 _chemical_formula_sum 'Mg1 Re1 Bi2' _cell_volume 86.70261813 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.26936964 5.26936964 5.26936964 1 Bi Bi1 1 1.75645655 1.75645655 1.75645655 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 3.51291309 3.51291309 3.51291309 1 [/CIF]
Bi2MgRe
Fm-3m
225
cubic
m-3m
12,036.587352
false
[CIF] data_AlTlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52012475 _cell_length_b 4.52012475 _cell_length_c 4.52012475 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTlRu2 _chemical_formula_sum 'Al1 Tl1 Ru2' _cell_volume 65.30347080 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 3.19621086 3.19621086 3.19621086 1 Ru Ru2 1 4.79431629 4.79431629 4.79431629 1 Tl Tl3 1 1.59810543 1.59810543 1.59810543 1 [/CIF]
AlRu2Tl
F-43m
216
cubic
-43m
11,023.177042
false
[CIF] data_BaYMn2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.83995328 _cell_length_b 5.59742300 _cell_length_c 5.55187100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.93607317 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaYMn2O6 _chemical_formula_sum 'Ba2 Y2 Mn4 O12' _cell_volume 243.60320990 _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 Ba Ba0 1 3.89730164 4.23320227 1.38778252 1 Ba Ba1 1 3.85195165 1.36422073 4.16334756 1 Y Y2 1 -0.02267500 4.26683719 1.38778252 1 Y Y3 1 -0.06802499 1.33058581 4.16334756 1 Mn Mn4 1 5.87338576 4.19657274 4.16405810 1 Mn Mn5 1 1.83051755 4.19657274 4.16263701 1 Mn Mn6 1 5.91873575 1.40085026 1.38849306 1 Mn Mn7 1 1.87586754 1.40085026 1.38707197 1 O O8 1 -0.06802499 4.59380506 4.16334756 1 O O9 1 -0.02267500 1.00361794 1.38778252 1 O O10 1 6.26144056 2.93901091 2.62376383 1 O O11 1 1.53316273 2.93901091 0.15180120 1 O O12 1 6.21609057 2.65841209 5.39932887 1 O O13 1 1.48781274 2.65841209 2.92736624 1 O O14 1 5.88001867 0.15840147 2.92751612 1 O O15 1 1.82388463 0.15840147 5.39917899 1 O O16 1 5.92536866 5.43902153 0.15195108 1 O O17 1 1.86923462 5.43902153 2.62361395 1 O O18 1 3.85195165 4.02472066 4.16334756 1 O O19 1 3.89730164 1.57270234 1.38778252 1 [/CIF]
Ba2Mn4O12Y2
P2/c
13
monoclinic
2/m
5,890.955199
false
[CIF] data_BaW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09784035 _cell_length_b 6.09784035 _cell_length_c 6.09784035 _cell_angle_alpha 151.78495434 _cell_angle_beta 125.53650182 _cell_angle_gamma 62.45786290 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaW3 _chemical_formula_sum 'Ba1 W3' _cell_volume 86.49968922 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.00000000 2.79031507 2.18245732 1 W W2 1 0.00000000 0.00000000 5.21427898 1 W W3 1 1.48630195 -0.00000000 3.03182166 1 [/CIF]
BaW3
Immm
71
orthorhombic
mmm
13,223.831955
false
[CIF] data_Li2MnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77933796 _cell_length_b 3.98088404 _cell_length_c 5.25888099 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnPt _chemical_formula_sum 'Li2 Mn1 Pt1' _cell_volume 58.18542741 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 1.38966898 1.99044202 3.82608566 1 Li Li1 1 1.38966898 1.99044202 1.43279533 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 0.00000000 0.00000000 2.62944049 1 [/CIF]
Li2MnPt
Pmmm
47
orthorhombic
mmm
7,531.490204
false
[CIF] data_FePd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95390732 _cell_length_b 5.95390732 _cell_length_c 5.95390732 _cell_angle_alpha 153.02813343 _cell_angle_beta 153.02813343 _cell_angle_gamma 38.51375647 _symmetry_Int_Tables_number 1 _chemical_formula_structural FePd2 _chemical_formula_sum 'Fe1 Pd2' _cell_volume 43.34537088 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 -0.00000000 0.00000000 3.84417013 1 Pd Pd2 1 -0.00000000 0.00000000 7.39739555 1 [/CIF]
FePd2
I4/mmm
139
tetragonal
4/mmm
10,293.185409
false
[CIF] data_Ba3Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36327191 _cell_length_b 4.36327191 _cell_length_c 10.71662541 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Sc _chemical_formula_sum 'Ba3 Sc1' _cell_volume 204.02463375 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.18163595 2.18163595 8.58767282 1 Ba Ba1 1 0.00000000 0.00000000 5.35831271 1 Ba Ba2 1 2.18163595 2.18163595 2.12895259 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba3Sc
P4/mmm
123
tetragonal
4/mmm
3,718.970496
false
[CIF] data_ZrInRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64958937 _cell_length_b 4.64958937 _cell_length_c 4.64958937 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInRuRh _chemical_formula_sum 'Zr1 In1 Ru1 Rh1' _cell_volume 71.07695272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.93163426 4.93163426 4.93163426 1 Rh Rh1 1 1.64387808 1.64387808 1.64387808 1 Ru Ru2 1 3.28775617 3.28775617 3.28775617 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InRhRuZr
F-43m
216
cubic
-43m
9,579.055526
false
[CIF] data_Li2YPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34988626 _cell_length_b 4.48162990 _cell_length_c 6.71088903 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2YPb _chemical_formula_sum 'Li2 Y1 Pb1' _cell_volume 100.75024431 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 1.67494313 2.24081495 0.22512879 1 Li Li1 1 0.00000000 0.00000000 1.67544123 1 Pb Pb2 1 1.67494313 2.24081495 3.24375646 1 Y Y3 1 0.00000000 0.00000000 4.92200707 1 [/CIF]
Li2PbY
Pmm2
25
orthorhombic
mm2
5,109.138331
false
[CIF] data_AgPtPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59548799 _cell_length_b 4.59548799 _cell_length_c 4.59548799 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgPtPb _chemical_formula_sum 'Ag1 Pt1 Pb1' _cell_volume 68.62461299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 3.24950072 3.24950072 3.24950072 1 Pt Pt2 1 4.87425108 4.87425108 4.87425108 1 [/CIF]
AgPbPt
F-43m
216
cubic
-43m
12,344.370643
false
[CIF] data_Ta2SbIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25021139 _cell_length_b 5.92753148 _cell_length_c 5.92753148 _cell_angle_alpha 28.90244456 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2SbIr _chemical_formula_sum 'Ta2 Sb1 Ir1' _cell_volume 72.17599807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.12510569 -0.00000000 2.01634712 1 Sb Sb1 1 0.00000000 0.00000000 3.66634611 1 Ta Ta2 1 2.12510569 -0.00000000 10.68996914 1 Ta Ta3 1 0.00000000 -0.00000000 6.61932170 1 [/CIF]
IrSbTa2
Amm2
38
orthorhombic
mm2
15,549.708025
false
[CIF] data_VBiB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41495654 _cell_length_b 5.41495654 _cell_length_c 5.41495654 _cell_angle_alpha 143.58461482 _cell_angle_beta 143.58461482 _cell_angle_gamma 52.44889313 _symmetry_Int_Tables_number 1 _chemical_formula_structural VBiB2 _chemical_formula_sum 'V1 Bi1 B2' _cell_volume 55.62460001 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.69197064 2.42879729 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Bi Bi2 1 1.69197064 -0.00000000 2.42879729 1 V V3 1 0.00000000 0.00000000 4.85759457 1 [/CIF]
B2BiV
I-4m2
119
tetragonal
-42m
8,404.818099
false
[CIF] data_SbIr2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88619426 _cell_length_b 4.88619426 _cell_length_c 4.86528846 _cell_angle_alpha 97.30487651 _cell_angle_beta 97.30487651 _cell_angle_gamma 34.90563694 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbIr2W _chemical_formula_sum 'Sb1 Ir2 W1' _cell_volume 65.87578391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.78788414 -0.00000000 3.53210189 1 Ir Ir1 1 6.88615566 0.00000000 1.28977732 1 Sb Sb2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 4.33701990 -0.00000000 2.41093961 1 [/CIF]
Ir2SbW
C2/m
12
monoclinic
2/m
17,393.772738
false
[CIF] data_MgTcSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75466725 _cell_length_b 4.75466725 _cell_length_c 3.47392653 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.33930736 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTcSn2 _chemical_formula_sum 'Mg1 Tc1 Sn2' _cell_volume 78.51311804 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 1.66126707 1.70056076 1.73696327 1 Sn Sn2 1 1.66126707 -1.70056076 1.73696327 1 Tc Tc3 1 3.32253413 -0.00000000 0.00000000 1 [/CIF]
MgSn2Tc
Cmmm
65
orthorhombic
mmm
7,627.288422
false
[CIF] data_Ca2LaBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51906270 _cell_length_b 5.51906270 _cell_length_c 5.51906270 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2LaBe _chemical_formula_sum 'Ca2 La1 Be1' _cell_volume 118.87238751 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 1.95128333 1.95128333 1.95128333 1 Ca Ca2 1 3.90256666 3.90256666 3.90256666 1 La La3 1 5.85384999 5.85384999 5.85384999 1 [/CIF]
BeCa2La
F-43m
216
cubic
-43m
3,185.982221
false
[CIF] data_NiHgPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44395723 _cell_length_b 4.44395723 _cell_length_c 4.44395723 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiHgPtRh _chemical_formula_sum 'Ni1 Hg1 Pt1 Rh1' _cell_volume 62.05754810 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 1.57117615 1.57117615 1.57117614 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 4.71352843 4.71352844 4.71352843 1 Rh Rh3 1 3.14235229 3.14235229 3.14235229 1 [/CIF]
HgNiPtRh
F-43m
216
cubic
-43m
14,911.536944
false
[CIF] data_SrPbSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34705902 _cell_length_b 5.34705902 _cell_length_c 5.34705902 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrPbSe _chemical_formula_sum 'Sr1 Pb1 Se1' _cell_volume 108.10105557 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.89047085 1.89047085 1.89047085 1 Se Se1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 3.78094169 3.78094169 3.78094169 1 [/CIF]
PbSeSr
F-43m
216
cubic
-43m
5,741.630265
false
[CIF] data_CoReMoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36453829 _cell_length_b 4.36453829 _cell_length_c 4.36453829 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoReMoPt _chemical_formula_sum 'Co1 Re1 Mo1 Pt1' _cell_volume 58.78952147 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 4.62929193 4.62929193 4.62929193 1 Pt Pt2 1 3.08619462 3.08619462 3.08619462 1 Re Re3 1 1.54309731 1.54309731 1.54309731 1 [/CIF]
CoMoPtRe
F-43m
216
cubic
-43m
15,144.787377
false
[CIF] data_Be2MoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81368384 _cell_length_b 2.81368384 _cell_length_c 5.86821664 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2MoOs _chemical_formula_sum 'Be2 Mo1 Os1' _cell_volume 46.45759596 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.40684192 1.40684192 4.20148332 1 Be Be1 1 1.40684192 1.40684192 1.66673332 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.00000000 0.00000000 2.93410832 1 [/CIF]
Be2MoOs
P4/mmm
123
tetragonal
4/mmm
10,873.667535
false
[CIF] data_TaGa2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87550141 _cell_length_b 4.87550141 _cell_length_c 4.87550141 _cell_angle_alpha 134.13818137 _cell_angle_beta 134.13818137 _cell_angle_gamma 66.87226106 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGa2Co _chemical_formula_sum 'Ta1 Ga2 Co1' _cell_volume 58.72578822 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 1.89959698 0.00000000 2.03430435 1 Ga Ga2 1 -0.00000000 1.89959698 2.03430435 1 Ta Ta3 1 0.00000000 -0.00000000 4.06860869 1 [/CIF]
CoGa2Ta
I4/mmm
139
tetragonal
4/mmm
10,725.908432
false
[CIF] data_FeAuSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56826068 _cell_length_b 4.56826068 _cell_length_c 3.46948163 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeAuSe2 _chemical_formula_sum 'Fe1 Au1 Se2' _cell_volume 72.40463171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.28413034 2.28413034 0.00000000 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 0.00000000 2.28413034 1.73474082 1 Se Se3 1 2.28413034 0.00000000 1.73474082 1 [/CIF]
AuFeSe2
P4/mmm
123
tetragonal
4/mmm
9,419.781582
false
[CIF] data_AlB2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05214895 _cell_length_b 5.05214895 _cell_length_c 5.05214895 _cell_angle_alpha 145.07333301 _cell_angle_beta 143.37194698 _cell_angle_gamma 51.50759050 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlB2W _chemical_formula_sum 'Al1 B2 W1' _cell_volume 43.80803521 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.86865609 1 B B1 1 1.51612669 -0.00000000 0.64770176 1 B B2 1 0.00000000 -0.00000000 1.64491094 1 W W3 1 1.51612669 -0.00000000 4.48968003 1 [/CIF]
AlB2W
Imm2
44
orthorhombic
mm2
8,810.748411
false
[CIF] data_Cd2IrW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92132578 _cell_length_b 2.92132578 _cell_length_c 8.45305779 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2IrW _chemical_formula_sum 'Cd2 Ir1 W1' _cell_volume 72.13961519 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.46066289 1.46066289 8.28359680 1 Cd Cd1 1 0.00000000 0.00000000 2.32032218 1 Ir Ir2 1 1.46066289 1.46066289 4.43678239 1 W W3 1 0.00000000 0.00000000 6.09194309 1 [/CIF]
Cd2IrW
P4mm
99
tetragonal
4mm
13,831.318207
false
[CIF] data_ZnCdMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.11459415 _cell_length_b 7.00037082 _cell_length_c 2.76813407 _cell_angle_alpha 81.01864249 _cell_angle_beta 76.38057903 _cell_angle_gamma 22.60077848 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCdMo _chemical_formula_sum 'Zn1 Cd1 Mo1' _cell_volume 50.79561838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.73929698 2.15346517 13.56038080 1 Mo Mo1 1 1.73929698 2.15346517 9.14831263 1 Zn Zn2 1 1.73929698 2.15346517 4.41473929 1 [/CIF]
CdMoZn
Fmm2
42
orthorhombic
mm2
8,949.083494
false
[CIF] data_La2GeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29665099 _cell_length_b 6.16487705 _cell_length_c 4.41538944 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2GeSe _chemical_formula_sum 'La2 Ge1 Se1' _cell_volume 116.95627077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.50204364 1 La La1 1 0.00000000 3.08243853 0.59336026 1 La La2 1 2.14832549 0.00000000 2.72594739 1 Se Se3 1 2.14832549 3.08243853 2.80173287 1 [/CIF]
GeLa2Se
Pmm2
25
orthorhombic
mm2
6,096.769917
false
[CIF] data_K2AsPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15475291 _cell_length_b 3.15475291 _cell_length_c 10.07481707 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2AsPd _chemical_formula_sum 'K2 As1 Pd1' _cell_volume 100.26927357 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 K K1 1 1.57737646 1.57737646 2.54749719 1 K K2 1 1.57737646 1.57737646 7.52731988 1 Pd Pd3 1 0.00000000 0.00000000 5.03740853 1 [/CIF]
AsK2Pd
P4/mmm
123
tetragonal
4/mmm
4,298.159396
false
[CIF] data_KZr2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83536965 _cell_length_b 4.83536965 _cell_length_c 3.65321467 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KZr2Ir _chemical_formula_sum 'K1 Zr2 Ir1' _cell_volume 85.41508030 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.41768483 2.41768483 0.00000000 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 0.00000000 2.41768483 1.82660734 1 Zr Zr3 1 2.41768483 0.00000000 1.82660734 1 [/CIF]
IrKZr2
P4/mmm
123
tetragonal
4/mmm
8,044.046431
false
[CIF] data_Nd4CrS7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.17806325 _cell_length_b 10.17806325 _cell_length_c 6.57140029 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd4CrS7 _chemical_formula_sum 'Nd8 Cr2 S14' _cell_volume 589.54755839 _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 Cr Cr0 1 5.08903162 2.93815378 0.96271796 1 Cr Cr1 1 -0.00000000 5.87630756 4.24841811 1 Nd Nd2 1 0.00000000 0.00000000 0.38183943 1 Nd Nd3 1 2.28356594 6.63932888 1.50371815 1 Nd Nd4 1 -1.80257882 7.47242302 1.50371815 1 Nd Nd5 1 -0.48098713 3.51717078 1.50371815 1 Nd Nd6 1 0.00000000 0.00000000 3.66753957 1 Nd Nd7 1 2.80546568 2.17513246 4.78941830 1 Nd Nd8 1 6.89161044 1.34203832 4.78941830 1 Nd Nd9 1 5.57001875 5.29729056 4.78941830 1 S S10 1 -0.00000000 5.87630756 0.07389809 1 S S11 1 8.11609150 0.97189599 2.06134963 1 S S12 1 1.87267249 1.29977192 2.06134963 1 S S13 1 5.27833088 6.54279342 2.06134963 1 S S14 1 0.33447950 7.94018145 3.21253470 1 S S15 1 1.62012747 4.55470286 3.21253470 1 S S16 1 -1.95460697 5.13403836 3.21253470 1 S S17 1 5.08903162 2.93815378 3.35959824 1 S S18 1 -0.18929925 2.27166791 5.34704978 1 S S19 1 3.21635913 7.51468942 5.34704978 1 S S20 1 -3.02705988 7.84256534 5.34704978 1 S S21 1 4.75455212 0.87427989 6.49823484 1 S S22 1 7.04363860 3.68042298 6.49823484 1 S S23 1 3.46890416 4.25975847 6.49823484 1 [/CIF]
Cr2Nd8S14
P6_3
173
hexagonal
6
4,807.610828
false
[CIF] data_AgAs2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32665641 _cell_length_b 3.32665641 _cell_length_c 6.98383183 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgAs2Se _chemical_formula_sum 'Ag1 As2 Se1' _cell_volume 77.28757273 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 3.49191591 1 As As1 1 1.66332821 1.66332821 5.23026527 1 As As2 1 1.66332821 1.66332821 1.75356656 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgAs2Se
P4/mmm
123
tetragonal
4/mmm
7,233.452838
false
[CIF] data_ZrRe2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63474473 _cell_length_b 4.63474473 _cell_length_c 4.63474473 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRe2Sb _chemical_formula_sum 'Zr1 Re2 Sb1' _cell_volume 70.39834688 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 4.91588915 4.91588915 4.91588915 1 Re Re1 1 1.63862972 1.63862972 1.63862972 1 Sb Sb2 1 3.27725943 3.27725943 3.27725943 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Re2SbZr
Fm-3m
225
cubic
m-3m
13,808.225499
false
[CIF] data_TiBe4Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70649166 _cell_length_b 4.70649166 _cell_length_c 4.70649166 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBe4Sb _chemical_formula_sum 'Ti1 Be4 Sb1' _cell_volume 73.71856677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.46310899 4.19287535 4.19287535 1 Be Be1 1 4.19287535 4.19287535 2.46310899 1 Be Be2 1 4.19287535 2.46310899 4.19287535 1 Be Be3 1 2.46310899 2.46310899 2.46310899 1 Sb Sb4 1 4.99198825 4.99198825 4.99198825 1 Ti Ti5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be4SbTi
F-43m
216
cubic
-43m
4,632.92487
false
[CIF] data_CrAsO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81047936 _cell_length_b 3.81047936 _cell_length_c 3.81047936 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrAsO3 _chemical_formula_sum 'Cr1 As1 O3' _cell_volume 55.32721894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.90523968 1.90523968 1.90523968 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.00000000 1.90523968 1.90523968 1 O O3 1 1.90523968 0.00000000 1.90523968 1 O O4 1 1.90523968 1.90523968 0.00000000 1 [/CIF]
AsCrO3
Pm-3m
221
cubic
m-3m
5,249.761164
false
[CIF] data_BeTcAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33546401 _cell_length_b 4.33546401 _cell_length_c 4.33546401 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeTcAs2 _chemical_formula_sum 'Be1 Tc1 As2' _cell_volume 57.62245505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.59845400 4.59845400 4.59845400 1 As As1 1 1.53281800 1.53281800 1.53281800 1 Be Be2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 3.06563600 3.06563600 3.06563600 1 [/CIF]
As2BeTc
Fm-3m
225
cubic
m-3m
7,428.06214
false
[CIF] data_SiTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06276906 _cell_length_b 5.06276906 _cell_length_c 4.25794702 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiTe _chemical_formula_sum 'Si2 Te2' _cell_volume 109.13812494 _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 Si Si0 1 2.53138453 0.00000000 1.21676763 1 Si Si1 1 0.00000000 2.53138453 3.04117939 1 Te Te2 1 2.53138453 2.53138453 0.00000000 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Si2Te2
P4/nmm
129
tetragonal
4/mmm
4,737.516885
false
[CIF] data_NaLaVW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83951914 _cell_length_b 4.83951914 _cell_length_c 4.83951914 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLaVW _chemical_formula_sum 'Na1 La1 V1 W1' _cell_volume 80.14780576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.71102840 1.71102840 1.71102840 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 3.42205680 3.42205680 3.42205680 1 W W3 1 5.13308520 5.13308520 5.13308520 1 [/CIF]
LaNaVW
F-43m
216
cubic
-43m
8,218.530952
false
[CIF] data_Ba2TaNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53312110 _cell_length_b 6.53312110 _cell_length_c 6.53312110 _cell_angle_alpha 140.46936915 _cell_angle_beta 140.46936915 _cell_angle_gamma 57.14131730 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2TaNb _chemical_formula_sum 'Ba2 Ta1 Nb1' _cell_volume 112.01989236 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.20929437 2.86878494 1 Ba Ba1 1 2.20929437 0.00000000 2.86878494 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 0.00000000 0.00000000 5.73756988 1 [/CIF]
Ba2NbTa
I4/mmm
139
tetragonal
4/mmm
8,130.871892
false
[CIF] data_ZrScTlRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79625081 _cell_length_b 4.79625081 _cell_length_c 4.79625081 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScTlRe _chemical_formula_sum 'Zr1 Sc1 Tl1 Re1' _cell_volume 78.01725361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.39146147 3.39146147 3.39146147 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 5.08719221 5.08719221 5.08719221 1 Zr Zr3 1 1.69573073 1.69573073 1.69573073 1 [/CIF]
ReScTlZr
F-43m
216
cubic
-43m
11,211.911157
false
[CIF] data_HfGa2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70238322 _cell_length_b 5.70238322 _cell_length_c 5.70238322 _cell_angle_alpha 138.04412249 _cell_angle_beta 138.04412249 _cell_angle_gamma 60.83542967 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGa2Br _chemical_formula_sum 'Hf1 Ga2 Br1' _cell_volume 81.97906086 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 4.91749106 1 Ga Ga1 1 0.00000000 2.04150141 2.45874553 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Hf Hf3 1 2.04150141 0.00000000 2.45874553 1 [/CIF]
BrGa2Hf
I-4m2
119
tetragonal
-42m
8,058.507323
false
[CIF] data_Sc2InW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18707421 _cell_length_b 3.70857137 _cell_length_c 6.89736840 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.77597765 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2InW _chemical_formula_sum 'Sc2 In1 W1' _cell_volume 81.51591525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 0.00000000 1 Sc Sc1 1 1.56759949 1.85428569 1.88566241 1 Sc Sc2 1 1.52606400 1.85428569 5.01107343 1 W W3 1 -0.04670536 0.00000000 3.44836792 1 [/CIF]
InSc2W
P2/m
10
monoclinic
2/m
7,915.452717
false
[CIF] data_LaHfFe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47155535 _cell_length_b 4.47155535 _cell_length_c 4.47155535 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaHfFe3 _chemical_formula_sum 'La1 Hf1 Fe3' _cell_volume 89.40788732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.23577768 2.23577768 2.23577768 1 Fe Fe1 1 0.00000000 2.23577768 0.00000000 1 Fe Fe2 1 0.00000000 0.00000000 2.23577768 1 Fe Fe3 1 2.23577768 0.00000000 0.00000000 1 La La4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Fe3HfLa
Pm-3m
221
cubic
m-3m
9,006.431246
false
[CIF] data_Li2GeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18951342 _cell_length_b 3.18951342 _cell_length_c 5.65727556 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2GeRu _chemical_formula_sum 'Li2 Ge1 Ru1' _cell_volume 57.55144101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.06943332 1 Li Li1 1 1.59475671 1.59475671 0.00323443 1 Li Li2 1 0.00000000 0.00000000 1.46866579 1 Ru Ru3 1 1.59475671 1.59475671 2.94457974 1 [/CIF]
GeLi2Ru
P4mm
99
tetragonal
4mm
5,412.719556
false
[CIF] data_SiOs2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92287198 _cell_length_b 3.68523516 _cell_length_c 6.70015286 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.01600305 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiOs2Br _chemical_formula_sum 'Si1 Os2 Br1' _cell_volume 71.07056432 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.87877986 0.00000000 3.29901863 1 Os Os1 1 0.90121140 1.84261758 5.46166087 1 Os Os2 1 0.85634833 1.84261758 1.13637639 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BrOs2Si
P2/m
10
monoclinic
2/m
11,412.453026
false
[CIF] data_BeCoOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36244646 _cell_length_b 4.36244646 _cell_length_c 4.55464238 _cell_angle_alpha 99.90358114 _cell_angle_beta 99.90358114 _cell_angle_gamma 35.50044674 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCoOs2 _chemical_formula_sum 'Be1 Co1 Os2' _cell_volume 49.50780367 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 3.74351450 -0.00000000 2.23987953 1 Os Os2 1 6.04928835 -0.00000000 1.09978157 1 Os Os3 1 1.43774064 0.00000000 3.37997749 1 [/CIF]
BeCoOs2
C2/m
12
monoclinic
2/m
15,039.945038
false
[CIF] data_NaScZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70151953 _cell_length_b 4.70151953 _cell_length_c 4.70151953 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaScZn _chemical_formula_sum 'Na1 Sc1 Zn1' _cell_volume 73.48517539 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.66223817 1.66223817 1.66223817 1 Zn Zn2 1 4.98671451 4.98671451 4.98671451 1 [/CIF]
NaScZn
F-43m
216
cubic
-43m
3,012.750547
false
[CIF] data_ZrHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35271359 _cell_length_b 4.51853152 _cell_length_c 9.13101715 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrHg2 _chemical_formula_sum 'Zr4 Hg8' _cell_volume 262.10526833 _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 Hg Hg0 1 0.53773179 1.12963288 2.26220320 1 Hg Hg1 1 0.91750692 1.12963288 5.30393138 1 Hg Hg2 1 2.25884987 3.38889864 0.73842280 1 Hg Hg3 1 2.63862500 3.38889864 6.82771177 1 Hg Hg4 1 3.71408859 1.12963288 2.30330538 1 Hg Hg5 1 4.09386372 1.12963288 8.39259435 1 Hg Hg6 1 5.43520667 3.38889864 3.82708577 1 Hg Hg7 1 5.81498180 3.38889864 6.86881395 1 Zr Zr8 1 0.91249660 1.12963288 8.36001159 1 Zr Zr9 1 2.26386019 3.38889864 3.79450302 1 Zr Zr10 1 4.08885340 1.12963288 5.33651413 1 Zr Zr11 1 5.44021699 3.38889864 0.77100556 1 [/CIF]
Hg8Zr4
Pnma
62
orthorhombic
mmm
12,478.28529
false
[CIF] data_BaCo2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68636305 _cell_length_b 3.68636305 _cell_length_c 7.01757051 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 92.46397368 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCo2Bi _chemical_formula_sum 'Ba1 Co2 Bi1' _cell_volume 95.27551007 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Bi Bi1 1 0.00000000 0.00000000 3.50878525 1 Co Co2 1 2.55000524 0.00000000 4.64272956 1 Co Co3 1 2.55000524 0.00000000 2.37484095 1 [/CIF]
BaBiCo2
Cmmm
65
orthorhombic
mmm
8,089.998274
false
[CIF] data_TiVTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33175463 _cell_length_b 4.33175463 _cell_length_c 4.33175463 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVTcRu _chemical_formula_sum 'Ti1 V1 Tc1 Ru1' _cell_volume 57.47467783 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.06301307 3.06301307 3.06301307 1 Tc Tc1 1 1.53150653 1.53150653 1.53150654 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 4.59451960 4.59451960 4.59451961 1 [/CIF]
RuTcTiV
F-43m
216
cubic
-43m
8,632.387089
false
[CIF] data_KCa4P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97813089 _cell_length_b 6.97813089 _cell_length_c 6.97813089 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCa4P _chemical_formula_sum 'K1 Ca4 P1' _cell_volume 240.27154197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.18080392 6.18080392 3.68776342 1 Ca Ca1 1 6.18080392 3.68776342 6.18080392 1 Ca Ca2 1 3.68776342 6.18080392 6.18080392 1 Ca Ca3 1 3.68776342 3.68776342 3.68776342 1 K K4 1 7.40142551 7.40142551 7.40142551 1 P P5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ca4KP
F-43m
216
cubic
-43m
1,592.205769
false
[CIF] data_ZrInTcBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97584901 _cell_length_b 4.97584901 _cell_length_c 4.97584901 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInTcBi _chemical_formula_sum 'Zr1 In1 Tc1 Bi1' _cell_volume 87.11372476 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.27768487 5.27768487 5.27768487 1 In In1 1 3.51845658 3.51845658 3.51845658 1 Tc Tc2 1 1.75922829 1.75922829 1.75922829 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiInTcZr
F-43m
216
cubic
-43m
9,796.372731
false
[CIF] data_Y2CoAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56650319 _cell_length_b 4.73171096 _cell_length_c 5.29555281 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.85940361 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2CoAg _chemical_formula_sum 'Y2 Co1 Ag1' _cell_volume 87.76563502 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73432473 2.36585548 2.32324363 1 Co Co1 1 0.71594391 0.00000000 4.16214673 1 Y Y2 1 2.52948293 2.36585548 4.65083563 1 Y Y3 1 2.44230584 0.00000000 1.86558006 1 [/CIF]
AgCoY2
Pm
6
monoclinic
m
6,520.131792
false
[CIF] data_KSrW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37786894 _cell_length_b 5.37786894 _cell_length_c 5.37786894 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrW2 _chemical_formula_sum 'K1 Sr1 W2' _cell_volume 109.98048885 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sr Sr1 1 3.80272760 3.80272760 3.80272760 1 W W2 1 1.90136380 1.90136380 1.90136380 1 W W3 1 5.70409140 5.70409140 5.70409140 1 [/CIF]
KSrW2
Fm-3m
225
cubic
m-3m
7,464.66669
false
[CIF] data_MgNbSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26765377 _cell_length_b 3.49222345 _cell_length_c 5.72913932 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNbSi2 _chemical_formula_sum 'Mg1 Nb1 Si2' _cell_volume 65.37736936 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 2.86456966 1 Si Si2 1 1.63382688 1.74611173 4.16473773 1 Si Si3 1 1.63382688 1.74611173 1.56440159 1 [/CIF]
MgNbSi2
Pmmm
47
orthorhombic
mmm
4,403.888593
false
[CIF] data_NbAlCdOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53112609 _cell_length_b 4.53112609 _cell_length_c 4.53112609 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlCdOs _chemical_formula_sum 'Nb1 Al1 Cd1 Os1' _cell_volume 65.78145041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.60199499 1.60199499 1.60199499 1 Os Os1 1 4.80598498 4.80598498 4.80598498 1 Cd Cd2 1 3.20398998 3.20398998 3.20398998 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AlCdNbOs
F-43m
216
cubic
-43m
10,666.012558
false
[CIF] data_NbCo2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24000175 _cell_length_b 4.24000175 _cell_length_c 4.24000175 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCo2Pt _chemical_formula_sum 'Nb1 Co2 Pt1' _cell_volume 53.89929812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.49906700 1.49906700 1.49906700 1 Co Co1 1 4.49720099 4.49720099 4.49720099 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 2.99813399 2.99813399 2.99813399 1 [/CIF]
Co2NbPt
Fm-3m
225
cubic
m-3m
12,503.706829
false
[CIF] data_ZrBe2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74756197 _cell_length_b 4.74756197 _cell_length_c 4.74756197 _cell_angle_alpha 133.56055503 _cell_angle_beta 133.56055503 _cell_angle_gamma 67.77519075 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBe2Si _chemical_formula_sum 'Zr1 Be2 Si1' _cell_volume 55.23078779 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.87176559 -0.00000000 1.97055398 1 Be Be1 1 -0.00000000 1.87176559 1.97055398 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 0.00000000 -0.00000000 3.94110795 1 [/CIF]
Be2SiZr
I4/mmm
139
tetragonal
4/mmm
4,129.024611
false
[CIF] data_HfInSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93417746 _cell_length_b 4.93417746 _cell_length_c 3.44070777 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 95.01072629 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfInSe2 _chemical_formula_sum 'Hf1 In1 Se2' _cell_volume 83.44771006 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.33314144 -0.00000000 0.00000000 1 In In1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 1.66657072 1.81908462 1.72035388 1 Se Se3 1 1.66657072 -1.81908461 1.72035388 1 [/CIF]
HfInSe2
Cmmm
65
orthorhombic
mmm
8,979.056722
false
[CIF] data_MnSn2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89006454 _cell_length_b 4.89006454 _cell_length_c 4.89006454 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSn2Cl _chemical_formula_sum 'Mn1 Sn2 Cl1' _cell_volume 82.68538951 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 5.18669670 5.18669670 5.18669670 1 Sn Sn2 1 3.45779780 3.45779780 3.45779780 1 Sn Sn3 1 1.72889890 1.72889890 1.72889890 1 [/CIF]
ClMnSn2
F-43m
216
cubic
-43m
6,583.303893
false
[CIF] data_InTcSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83937075 _cell_length_b 4.83937075 _cell_length_c 3.25869602 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InTcSe2 _chemical_formula_sum 'In1 Tc1 Se2' _cell_volume 76.31706160 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 2.41968537 2.41968537 0.00000000 1 Se Se1 1 2.41968537 0.00000000 1.62934801 1 Se Se2 1 0.00000000 2.41968537 1.62934801 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InSe2Tc
P4/mmm
123
tetragonal
4/mmm
8,086.392479
false
[CIF] data_TiPtO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93421500 _cell_length_b 3.93421500 _cell_length_c 3.93421500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPtO3 _chemical_formula_sum 'Ti1 Pt1 O3' _cell_volume 60.89396730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96710750 0.00000000 1.96710750 1 O O1 1 0.00000000 1.96710750 1.96710750 1 O O2 1 1.96710750 1.96710750 0.00000000 1 Pt Pt3 1 1.96710750 1.96710750 1.96710750 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
O3PtTi
Pm-3m
221
cubic
m-3m
7,933.996329
false
[CIF] data_MgTiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30989926 _cell_length_b 5.30989926 _cell_length_c 5.30989926 _cell_angle_alpha 145.49893453 _cell_angle_beta 143.44091305 _cell_angle_gamma 51.14448220 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTiRh _chemical_formula_sum 'Mg1 Ti1 Rh1' _cell_volume 50.24515095 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.06093847 1 Rh Rh1 1 0.00000000 -0.00000000 6.55718216 1 Ti Ti2 1 0.00000000 0.00000000 2.96138111 1 [/CIF]
MgRhTi
Imm2
44
orthorhombic
mm2
5,786.091253
false
[CIF] data_ZrFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07292371 _cell_length_b 3.07292371 _cell_length_c 3.36139461 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 101.64337167 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrFe _chemical_formula_sum 'Zr1 Fe1' _cell_volume 31.08803329 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 1.94127638 0.00000000 1.68069730 1 [/CIF]
Fe2Zr2
Cmmm
65
orthorhombic
mmm
7,855.557079
false
[CIF] data_LaYZrCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39571557 _cell_length_b 5.39571557 _cell_length_c 5.39571557 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaYZrCd _chemical_formula_sum 'La1 Y1 Zr1 Cd1' _cell_volume 111.07904752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 3.81534707 3.81534707 3.81534707 1 La La1 1 1.90767353 1.90767354 1.90767354 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 5.72302061 5.72302061 5.72302061 1 [/CIF]
CdLaYZr
F-43m
216
cubic
-43m
6,449.762449
false
[CIF] data_Ca(NiP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44492122 _cell_length_b 5.44492122 _cell_length_c 5.44492122 _cell_angle_alpha 137.91394710 _cell_angle_beta 137.91394710 _cell_angle_gamma 61.03481812 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(NiP)2 _chemical_formula_sum 'Ca1 Ni2 P2' _cell_volume 71.71880813 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 1.95510200 2.34533150 1 Ni Ni2 1 1.95510200 0.00000000 2.34533150 1 P P3 1 0.00000000 0.00000000 5.84870326 1 P P4 1 0.00000000 -0.00000000 3.53262274 1 [/CIF]
CaNi2P2
I4/mmm
139
tetragonal
4/mmm
5,080.156032
false
[CIF] data_NaNb3As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86483618 _cell_length_b 4.86483618 _cell_length_c 4.86483618 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaNb3As _chemical_formula_sum 'Na1 Nb3 As1' _cell_volume 115.13428303 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 2.43241809 0.00000000 2.43241809 1 Nb Nb2 1 2.43241809 2.43241809 0.00000000 1 Nb Nb3 1 0.00000000 2.43241809 2.43241809 1 As As4 1 2.43241809 2.43241809 2.43241809 1 [/CIF]
AsNaNb3
Pm-3m
221
cubic
m-3m
5,432.002162
false
[CIF] data_SrBe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95971084 _cell_length_b 5.95971084 _cell_length_c 5.95971084 _cell_angle_alpha 149.59101084 _cell_angle_beta 149.59101084 _cell_angle_gamma 43.54208754 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBe2 _chemical_formula_sum 'Sr1 Be2' _cell_volume 54.08524859 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 -0.00000000 3.10999050 1 Be Be1 1 -0.00000000 0.00000000 7.95925924 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2Sr
I4/mmm
139
tetragonal
4/mmm
3,243.520149
false
[CIF] data_TiFeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37863713 _cell_length_b 4.37863713 _cell_length_c 4.37863713 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiFeSb _chemical_formula_sum 'Ti1 Fe1 Sb1' _cell_volume 59.36109040 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 4.64424601 4.64424601 4.64424602 1 Sb Sb1 1 1.54808200 1.54808200 1.54808201 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FeSbTi
F-43m
216
cubic
-43m
6,307.247086
false
[CIF] data_InRhSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27052288 _cell_length_b 3.96463155 _cell_length_c 5.35416775 _cell_angle_alpha 90.00000000 _cell_angle_beta 110.92155628 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InRhSe2 _chemical_formula_sum 'In1 Rh1 Se2' _cell_volume 84.67503258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 1.17930304 0.00000000 2.50058425 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 -0.65923362 1.98231578 4.14255089 1 Se Se3 1 3.01783969 1.98231578 0.85861761 1 [/CIF]
InRhSe2
P2/m
10
monoclinic
2/m
7,366.642655
false
[CIF] data_TlHgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51111688 _cell_length_b 6.51111688 _cell_length_c 6.51111688 _cell_angle_alpha 151.07946320 _cell_angle_beta 151.07946320 _cell_angle_gamma 41.35913972 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlHgRh _chemical_formula_sum 'Tl1 Hg1 Rh1' _cell_volume 64.41243298 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 11.89688618 1 Rh Rh1 1 0.00000000 -0.00000000 4.05438330 1 Tl Tl2 1 0.00000000 0.00000000 8.41515329 1 [/CIF]
HgRhTl
I4mm
107
tetragonal
4mm
13,093.00937
false
[CIF] data_DyU2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80345839 _cell_length_b 4.80345839 _cell_length_c 4.80345839 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyU2B _chemical_formula_sum 'Dy1 U2 B1' _cell_volume 78.36950448 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Dy Dy1 1 3.39655800 3.39655800 3.39655800 1 U U2 1 1.69827900 1.69827900 1.69827900 1 U U3 1 5.09483700 5.09483700 5.09483700 1 [/CIF]
BDyU2
Fm-3m
225
cubic
m-3m
13,759.20776
false
[CIF] data_Ba2SnIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16706692 _cell_length_b 5.16706692 _cell_length_c 4.63978737 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2SnIr _chemical_formula_sum 'Ba2 Sn1 Ir1' _cell_volume 123.87573686 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.58353346 2.31989368 1 Ba Ba1 1 2.58353346 0.00000000 2.31989368 1 Ir Ir2 1 2.58353346 2.58353346 0.00000000 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba2IrSn
P4/mmm
123
tetragonal
4/mmm
7,849.641518
false
[CIF] data_ZrTiAs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81354640 _cell_length_b 4.81354640 _cell_length_c 4.81354640 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiAs3 _chemical_formula_sum 'Zr1 Ti1 As3' _cell_volume 111.53097213 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.40677320 0.00000000 1 As As1 1 0.00000000 0.00000000 2.40677320 1 As As2 1 2.40677320 0.00000000 0.00000000 1 Zr Zr3 1 2.40677320 2.40677320 2.40677320 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As3TiZr
Pm-3m
221
cubic
m-3m
5,417.300316
false
[CIF] data_Li2LaY _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82904324 _cell_length_b 5.40878810 _cell_length_c 5.57213867 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2LaY _chemical_formula_sum 'Li2 La1 Y1' _cell_volume 115.40168605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.70439405 2.78606934 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Li Li2 1 1.91452162 0.00000000 2.78606934 1 Y Y3 1 1.91452162 2.70439405 0.00000000 1 [/CIF]
LaLi2Y
Pmmm
47
orthorhombic
mmm
3,477.775878
false
[CIF] data_LaCuHgPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96865092 _cell_length_b 4.96865092 _cell_length_c 4.96865092 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCuHgPd _chemical_formula_sum 'La1 Cu1 Hg1 Pd1' _cell_volume 86.73621371 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 3.51336676 3.51336676 3.51336676 1 La La2 1 1.75668338 1.75668338 1.75668338 1 Pd Pd3 1 5.27005014 5.27005014 5.27005014 1 [/CIF]
CuHgLaPd
F-43m
216
cubic
-43m
9,753.488626
false
[CIF] data_Sc2TlRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74671384 _cell_length_b 4.74671384 _cell_length_c 3.48090181 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TlRu _chemical_formula_sum 'Sc2 Tl1 Ru1' _cell_volume 78.42921608 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 2.37335692 1.74045091 1 Sc Sc2 1 2.37335692 0.00000000 1.74045091 1 Tl Tl3 1 2.37335692 2.37335692 0.00000000 1 [/CIF]
RuSc2Tl
P4/mmm
123
tetragonal
4/mmm
8,370.85039
false
[CIF] data_AgPtSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30695405 _cell_length_b 5.30695405 _cell_length_c 2.83840664 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgPtSe2 _chemical_formula_sum 'Ag1 Pt1 Se2' _cell_volume 79.94020706 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 2.65347703 2.65347703 0.00000000 1 Se Se2 1 2.65347703 0.00000000 0.00000000 1 Se Se3 1 0.00000000 2.65347703 0.00000000 1 [/CIF]
AgPtSe2
P4/mmm
123
tetragonal
4/mmm
9,573.875581
false
[CIF] data_MnGaP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80705798 _cell_length_b 2.80705798 _cell_length_c 7.17118249 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnGaP2 _chemical_formula_sum 'Mn1 Ga1 P2' _cell_volume 56.50586671 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.58559125 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 1.40352899 1.40352899 1.34812350 1 P P3 1 1.40352899 1.40352899 5.82305899 1 [/CIF]
GaMnP2
P4/mmm
123
tetragonal
4/mmm
5,483.869854
false
[CIF] data_FeTc2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54871300 _cell_length_b 4.54871300 _cell_length_c 4.59864033 _cell_angle_alpha 99.77844170 _cell_angle_beta 99.77844170 _cell_angle_gamma 33.80479040 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeTc2Ni _chemical_formula_sum 'Fe1 Tc2 Ni1' _cell_volume 52.09718560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 3.94407026 -0.00000000 2.26280600 1 Tc Tc2 1 6.32387379 -0.00000000 1.13323189 1 Tc Tc3 1 1.56426672 -0.00000000 3.39238011 1 [/CIF]
FeNiTc2
C2/m
12
monoclinic
2/m
9,955.829666
false
[CIF] data_TiSnAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17240555 _cell_length_b 3.17240555 _cell_length_c 7.32678309 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSnAs2 _chemical_formula_sum 'Ti1 Sn1 As2' _cell_volume 73.73789513 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58620278 1.58620278 1.49045547 1 As As1 1 1.58620278 1.58620278 5.83632762 1 Sn Sn2 1 0.00000000 0.00000000 3.66339155 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2SnTi
P4/mmm
123
tetragonal
4/mmm
7,125.618417
false
[CIF] data_ScGaFeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37550383 _cell_length_b 4.37550383 _cell_length_c 4.37550383 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScGaFeOs _chemical_formula_sum 'Sc1 Ga1 Fe1 Os1' _cell_volume 59.23374719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 4.64092264 4.64092264 4.64092265 1 Ga Ga1 1 3.09394843 3.09394843 3.09394843 1 Os Os2 1 1.54697421 1.54697421 1.54697421 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FeGaOsSc
F-43m
216
cubic
-43m
10,113.254567
false
[CIF] data_CdMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97347853 _cell_length_b 5.97347853 _cell_length_c 4.51214410 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 153.37211834 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdMo _chemical_formula_sum 'Cd2 Mo2' _cell_volume 72.16120267 _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 1.37561157 -0.75424469 3.38410808 1 Cd Cd1 1 1.37561157 0.75424469 1.12803603 1 Mo Mo2 1 1.37561157 -3.55369238 3.38410808 1 Mo Mo3 1 1.37561157 3.55369238 1.12803603 1 [/CIF]
Cd2Mo2
Cmcm
63
orthorhombic
mmm
9,589.867492
false
[CIF] data_ReSO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88018301 _cell_length_b 3.88018301 _cell_length_c 3.88018301 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSO3 _chemical_formula_sum 'Re1 S1 O3' _cell_volume 58.41933771 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.94009151 1.94009151 1.94009151 1 S S1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 1.94009151 0.00000000 1.94009151 1 O O3 1 1.94009151 1.94009151 0.00000000 1 O O4 1 0.00000000 1.94009151 1.94009151 1 [/CIF]
O3ReS
Pm-3m
221
cubic
m-3m
7,568.590928
false
[CIF] data_OsC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03391600 _cell_length_b 5.03391600 _cell_length_c 2.98674725 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsC _chemical_formula_sum 'Os3 C3' _cell_volume 65.54522113 _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 C C0 1 -1.25847900 2.17974957 0.00000000 1 C C1 1 1.25847900 2.17974957 0.00000000 1 C C2 1 2.51695800 0.00000000 0.00000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 Os Os4 1 2.51695800 1.45316638 1.49337363 1 Os Os5 1 0.00000000 2.90633276 1.49337363 1 [/CIF]
C3Os3
P6/mmm
191
hexagonal
6/mmm
15,371.176451
false
[CIF] data_Sc3Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.26086940 _cell_length_b 6.26086940 _cell_length_c 5.01380013 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Zn _chemical_formula_sum 'Sc6 Zn2' _cell_volume 170.20289301 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 -1.51020944 4.48663446 3.76035010 1 Sc Sc1 1 -0.00000000 1.87087497 3.76035010 1 Sc Sc2 1 1.62022525 0.93543749 1.25345003 1 Sc Sc3 1 1.51020944 4.48663446 3.76035010 1 Sc Sc4 1 3.13043470 3.55119697 1.25345003 1 Sc Sc5 1 4.64064414 0.93543749 1.25345003 1 Zn Zn6 1 -0.00000000 3.61471463 1.25345003 1 Zn Zn7 1 3.13043470 1.80735732 3.76035010 1 [/CIF]
Sc6Zn2
P6_3/mmc
194
hexagonal
6/mmm
3,909.736335
false
[CIF] data_CrHg2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.21511040 _cell_length_b 6.21511040 _cell_length_c 6.21511040 _cell_angle_alpha 149.02226271 _cell_angle_beta 128.67236139 _cell_angle_gamma 61.16862441 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrHg2Pb _chemical_formula_sum 'Cr1 Hg2 Pb1' _cell_volume 95.61421399 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 -0.00000000 2.69170212 3.01115790 1 Hg Hg2 1 1.65975243 -0.00000000 2.33931487 1 Pb Pb3 1 0.00000000 0.00000000 5.35047277 1 [/CIF]
CrHg2Pb
Immm
71
orthorhombic
mmm
11,468.80016
false
[CIF] data_AlRuBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82515083 _cell_length_b 4.82515083 _cell_length_c 4.82515083 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlRuBr2 _chemical_formula_sum 'Al1 Ru1 Br2' _cell_volume 79.43605760 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Br Br1 1 3.41189687 3.41189687 3.41189687 1 Br Br2 1 1.70594844 1.70594844 1.70594844 1 Ru Ru3 1 5.11784531 5.11784531 5.11784531 1 [/CIF]
AlBr2Ru
F-43m
216
cubic
-43m
6,017.443766
false
[CIF] data_NaOsCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54890331 _cell_length_b 4.54890331 _cell_length_c 4.54890331 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaOsCl _chemical_formula_sum 'Na1 Os1 Cl1' _cell_volume 66.55874436 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 3.21656038 3.21656038 3.21656038 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 4.82484057 4.82484057 4.82484057 1 [/CIF]
ClNaOs
F-43m
216
cubic
-43m
6,204.005983
false
[CIF] data_KTiReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62565505 _cell_length_b 4.62565505 _cell_length_c 4.62565505 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTiReTc _chemical_formula_sum 'K1 Ti1 Re1 Tc1' _cell_volume 69.98496175 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 3.27083205 3.27083205 3.27083205 1 Tc Tc2 1 1.63541602 1.63541602 1.63541603 1 Ti Ti3 1 4.90624807 4.90624807 4.90624808 1 [/CIF]
KReTcTi
F-43m
216
cubic
-43m
8,828.337826
false
[CIF] data_TiCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00720384 _cell_length_b 4.78451234 _cell_length_c 5.28740254 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.68987630 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCd _chemical_formula_sum 'Ti2 Cd2' _cell_volume 76.04208209 _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 1.38313441 3.58838425 4.44706967 1 Cd Cd1 1 1.46814589 1.19612808 0.83803330 1 Ti Ti2 1 2.77150028 1.19612808 3.41774888 1 Ti Ti3 1 0.07978002 3.58838425 1.86735409 1 [/CIF]
Cd2Ti2
P2_1/m
11
monoclinic
2/m
7,000.015602
false
[CIF] data_LaTiBe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65770313 _cell_length_b 4.65770313 _cell_length_c 4.65770313 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTiBe2 _chemical_formula_sum 'La1 Ti1 Be2' _cell_volume 71.44970101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.94024021 4.94024021 4.94024021 1 Be Be1 1 1.64674674 1.64674674 1.64674674 1 La La2 1 3.29349347 3.29349347 3.29349347 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2LaTi
Fm-3m
225
cubic
m-3m
4,759.616048
false
[CIF] data_KYHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19034734 _cell_length_b 6.19034734 _cell_length_c 5.61054631 _cell_angle_alpha 98.49786009 _cell_angle_beta 98.49786009 _cell_angle_gamma 34.04450038 _symmetry_Int_Tables_number 1 _chemical_formula_structural KYHg2 _chemical_formula_sum 'K1 Y1 Hg2' _cell_volume 118.91792676 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 11.75048444 0.00000000 0.37221997 1 Hg Hg1 1 2.43398595 -0.00000000 3.86252961 1 K K2 1 5.55970047 -0.00000000 3.15922105 1 Y Y3 1 8.55100111 -0.00000000 0.92074195 1 [/CIF]
Hg2KY
Cm
8
monoclinic
m
7,389.390132
false
[CIF] data_TcRuAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02641835 _cell_length_b 5.02641835 _cell_length_c 2.76870775 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 114.48192949 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcRuAu2 _chemical_formula_sum 'Tc1 Ru1 Au2' _cell_volume 63.66191314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.35991531 2.11349254 1.38435387 1 Au Au1 1 1.35991531 -2.11349254 1.38435387 1 Ru Ru2 1 2.71983062 -0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au2RuTc
Cmmm
65
orthorhombic
mmm
15,491.360676
false
[CIF] data_CrSnMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52740910 _cell_length_b 4.52740910 _cell_length_c 4.52740910 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSnMo3 _chemical_formula_sum 'Cr1 Sn1 Mo3' _cell_volume 92.80026541 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 2.26370455 0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 2.26370455 1 Mo Mo3 1 2.26370455 0.00000000 0.00000000 1 Sn Sn4 1 2.26370455 2.26370455 2.26370455 1 [/CIF]
CrMo3Sn
Pm-3m
221
cubic
m-3m
8,205.796946
false
[CIF] data_NaBe2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67323163 _cell_length_b 4.27441704 _cell_length_c 5.07104267 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaBe2Pb _chemical_formula_sum 'Na1 Be2 Pb1' _cell_volume 79.62005497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.83661582 2.13720852 1.13598612 1 Be Be1 1 1.83661582 2.13720852 3.93505654 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 1.83661582 0.00000000 2.53552133 1 [/CIF]
Be2NaPb
Pmmm
47
orthorhombic
mmm
5,176.718708
false
[CIF] data_RePBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66806894 _cell_length_b 4.66806894 _cell_length_c 3.26178271 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RePBr2 _chemical_formula_sum 'Re1 P1 Br2' _cell_volume 71.07707527 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 2.33403447 0.00000000 1.63089135 1 Br Br1 1 0.00000000 2.33403447 1.63089135 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 2.33403447 2.33403447 0.00000000 1 [/CIF]
Br2PRe
P4/mmm
123
tetragonal
4/mmm
8,807.404703
false
[CIF] data_ZnCdHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69853308 _cell_length_b 4.69853308 _cell_length_c 4.69853308 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCdHg _chemical_formula_sum 'Zn1 Cd1 Hg1' _cell_volume 73.34522881 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.66118230 1.66118230 1.66118230 1 Hg Hg1 1 3.32236460 3.32236460 3.32236460 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdHgZn
F-43m
216
cubic
-43m
8,566.561762
false
[CIF] data_Ga2TcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79161716 _cell_length_b 4.22288909 _cell_length_c 5.24822300 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.14542362 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2TcMo _chemical_formula_sum 'Ga2 Tc1 Mo1' _cell_volume 61.08319155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12873054 2.11144454 3.86938573 1 Ga Ga1 1 1.82872969 2.11144454 1.31212243 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 0.97873012 0.00000000 2.59075408 1 [/CIF]
Ga2MoTc
P2/m
10
monoclinic
2/m
9,088.236132
false
[CIF] data_KTaTiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05881712 _cell_length_b 5.05881712 _cell_length_c 5.05881712 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTaTiSn _chemical_formula_sum 'K1 Ta1 Ti1 Sn1' _cell_volume 91.54443338 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 5.36568584 5.36568584 5.36568584 1 Ta Ta2 1 3.57712389 3.57712389 3.57712389 1 Ti Ti3 1 1.78856195 1.78856195 1.78856195 1 [/CIF]
KSnTaTi
F-43m
216
cubic
-43m
7,013.019479
false
[CIF] data_SrSi2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.43249001 _cell_length_b 6.43249001 _cell_length_c 6.43249001 _cell_angle_alpha 145.50627220 _cell_angle_beta 137.51389930 _cell_angle_gamma 55.83144375 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSi2Sn _chemical_formula_sum 'Sr1 Si2 Sn1' _cell_volume 101.05985173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.90716447 -0.00000000 0.35362826 1 Si Si1 1 -0.00000000 0.00000000 1.90973509 1 Sn Sn2 1 -0.00000000 2.33065187 0.19027932 1 Sr Sr3 1 0.00000000 -0.00000000 8.91433223 1 [/CIF]
Si2SnSr
Imm2
44
orthorhombic
mm2
4,313.21794
false