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_KTcRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92507991 _cell_length_b 4.92507991 _cell_length_c 2.79725734 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTcRh2 _chemical_formula_sum 'K1 Tc1 Rh2' _cell_volume 67.85142684 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 2.46253996 1.39862867 1 Rh Rh2 1 2.46253996 0.00000000 1.39862867 1 Tc Tc3 1 2.46253996 2.46253996 0.00000000 1 [/CIF]
KRh2Tc
P4/mmm
123
tetragonal
4/mmm
8,414.252964
false
[CIF] data_Hf2MgGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11631226 _cell_length_b 4.65533425 _cell_length_c 5.80190279 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.84406438 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MgGe _chemical_formula_sum 'Hf2 Mg1 Ge1' _cell_volume 82.37894665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.59541681 0.00000000 2.83918964 1 Hf Hf1 1 0.26851442 2.32766713 4.14228388 1 Hf Hf2 1 1.65696421 2.32766713 1.53609540 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GeHf2Mg
P2/m
10
monoclinic
2/m
9,149.913012
false
[CIF] data_Mn2CuTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98030884 _cell_length_b 3.98030884 _cell_length_c 3.93413543 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2CuTe _chemical_formula_sum 'Mn2 Cu1 Te1' _cell_volume 62.32795079 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 0.00000000 1.99015442 1.96706772 1 Mn Mn2 1 1.99015442 0.00000000 1.96706772 1 Te Te3 1 1.99015442 1.99015442 0.00000000 1 [/CIF]
CuMn2Te
P4/mmm
123
tetragonal
4/mmm
8,019.819905
false
[CIF] data_LiHf2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79730721 _cell_length_b 5.79730721 _cell_length_c 5.79730721 _cell_angle_alpha 148.32046137 _cell_angle_beta 127.08960222 _cell_angle_gamma 62.99540555 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHf2Cd _chemical_formula_sum 'Li1 Hf2 Cd1' _cell_volume 80.80552829 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58236377 -0.00000000 2.68099199 1 Hf Hf1 1 0.00000000 -0.00000000 0.00676953 1 Hf Hf2 1 0.00000000 2.58268821 2.40606314 1 Li Li3 1 -0.00000000 0.00000000 4.79245218 1 [/CIF]
CdHf2Li
Imm2
44
orthorhombic
mm2
9,788.536891
false
[CIF] data_YBPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47726115 _cell_length_b 4.47726115 _cell_length_c 4.71854921 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBPb2 _chemical_formula_sum 'Y1 B1 Pb2' _cell_volume 94.58741181 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 0.00000000 2.23863058 2.35927460 1 Pb Pb2 1 2.23863058 0.00000000 2.35927460 1 Y Y3 1 2.23863058 2.23863058 0.00000000 1 [/CIF]
BPb2Y
P4/mmm
123
tetragonal
4/mmm
9,025.631427
false
[CIF] data_Zr2SiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57244332 _cell_length_b 4.57244332 _cell_length_c 4.57244332 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2SiNi _chemical_formula_sum 'Zr2 Si1 Ni1' _cell_volume 67.59740046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 1.61660284 1.61660284 1.61660284 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 4.84980852 4.84980852 4.84980852 1 Zr Zr3 1 3.23320568 3.23320568 3.23320568 1 [/CIF]
NiSiZr2
F-43m
216
cubic
-43m
6,613.594343
false
[CIF] data_IrPbSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57493729 _cell_length_b 3.57493729 _cell_length_c 6.70841637 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrPbSe _chemical_formula_sum 'Ir1 Pb1 Se1' _cell_volume 74.24846800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000002 2.06399102 6.35614079 1 Pb Pb1 1 1.78746863 1.03199551 1.90165921 1 Se Se2 1 0.00000000 0.00000000 5.15903274 1 [/CIF]
IrPbSe
P3m1
156
trigonal
3m
10,698.721732
false
[CIF] data_Ba2NbRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56518677 _cell_length_b 3.56518677 _cell_length_c 10.22090166 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2NbRe _chemical_formula_sum 'Ba2 Nb1 Re1' _cell_volume 129.91335013 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.40993076 1 Ba Ba1 1 1.78259338 1.78259338 3.28591583 1 Nb Nb2 1 0.00000000 0.00000000 6.02093335 1 Re Re3 1 1.78259338 1.78259338 6.83547421 1 [/CIF]
Ba2NbRe
P4mm
99
tetragonal
4mm
7,078.19764
false
[CIF] data_TcBi2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03622692 _cell_length_b 5.03622692 _cell_length_c 3.62530416 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcBi2As _chemical_formula_sum 'Tc1 Bi2 As1' _cell_volume 91.95069785 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Bi Bi1 1 0.00000000 2.51811346 1.81265208 1 Bi Bi2 1 2.51811346 0.00000000 1.81265208 1 Tc Tc3 1 2.51811346 2.51811346 0.00000000 1 [/CIF]
AsBi2Tc
P4/mmm
123
tetragonal
4/mmm
10,687.119429
false
[CIF] data_GeBBr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23679901 _cell_length_b 6.23679901 _cell_length_c 6.23679901 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeBBr4 _chemical_formula_sum 'Ge1 B1 Br4' _cell_volume 171.54191217 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1 Br Br1 1 3.30600560 5.51416014 5.51416014 1 Br Br2 1 5.51416014 5.51416014 3.30600560 1 Br Br3 1 5.51416014 3.30600560 5.51416014 1 Br Br4 1 3.30600560 3.30600560 3.30600560 1 Ge Ge5 1 6.61512431 6.61512431 6.61512431 1 [/CIF]
BBr4Ge
F-43m
216
cubic
-43m
3,901.719944
false
[CIF] data_ZnSi2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09893440 _cell_length_b 6.09893440 _cell_length_c 6.09893440 _cell_angle_alpha 154.01035784 _cell_angle_beta 132.28783446 _cell_angle_gamma 55.12913625 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSi2Hg _chemical_formula_sum 'Zn1 Si2 Hg1' _cell_volume 73.15912205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.40664383 1 Si Si1 1 1.37142457 0.00000000 2.36039818 1 Si Si2 1 0.00000000 2.46665725 3.04624565 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgSi2Zn
Immm
71
orthorhombic
mmm
7,311.838913
false
[CIF] data_Y2TaHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33629426 _cell_length_b 5.31395038 _cell_length_c 5.49340319 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2TaHg _chemical_formula_sum 'Y2 Ta1 Hg1' _cell_volume 97.39200763 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.66814713 2.65697519 0.00000000 1 Ta Ta1 1 1.66814713 0.00000000 2.74670160 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 0.00000000 2.65697519 2.74670160 1 [/CIF]
HgTaY2
Pmmm
47
orthorhombic
mmm
9,536.940988
false
[CIF] data_Zr2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74089814 _cell_length_b 4.42297917 _cell_length_c 8.30885861 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Os _chemical_formula_sum 'Zr8 Os4' _cell_volume 247.72739025 _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 Os Os0 1 4.99595430 1.10574479 4.92141954 1 Os Os1 1 5.11539291 3.31723438 0.76699024 1 Os Os2 1 1.62550523 1.10574479 7.54186837 1 Os Os3 1 1.74494384 3.31723438 3.38743907 1 Zr Zr4 1 0.06229648 1.10574479 1.42897454 1 Zr Zr5 1 3.30815259 3.31723438 5.58340384 1 Zr Zr6 1 3.43274555 1.10574479 2.72545477 1 Zr Zr7 1 6.67860166 3.31723438 6.87988407 1 Zr Zr8 1 0.99647880 1.10574479 4.79856568 1 Zr Zr9 1 2.37397027 3.31723438 0.64413637 1 Zr Zr10 1 4.36692787 1.10574479 7.66472224 1 Zr Zr11 1 5.74441934 3.31723438 3.51029293 1 [/CIF]
Os4Zr8
Pnma
62
orthorhombic
mmm
9,992.377147
false
[CIF] data_TePbCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75519772 _cell_length_b 3.75519772 _cell_length_c 8.11543558 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TePbCl2 _chemical_formula_sum 'Te1 Pb1 Cl2' _cell_volume 114.43989522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 1.87759886 1.87759886 7.75818412 1 Cl Cl1 1 0.00000000 0.00000000 2.44368344 1 Pb Pb2 1 1.87759886 1.87759886 3.88249604 1 Te Te3 1 0.00000000 0.00000000 6.20422534 1 [/CIF]
Cl2PbTe
P4mm
99
tetragonal
4mm
5,886.851503
false
[CIF] data_FeNiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.64583278 _cell_length_b 2.64583278 _cell_length_c 6.23704646 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeNiOs _chemical_formula_sum 'Fe1 Ni1 Os1' _cell_volume 37.81241327 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.02962516 1 Ni Ni1 1 0.00000000 1.52757227 2.02518720 1 Os Os2 1 1.32291639 0.76378613 4.18223410 1 [/CIF]
FeNiOs
P3m1
156
trigonal
3m
13,383.9602
false
[CIF] data_YCu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61114348 _cell_length_b 3.61114348 _cell_length_c 5.35813449 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCu3 _chemical_formula_sum 'Y1 Cu3' _cell_volume 69.87198766 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 1.80557174 0.00000000 4.74131333 1 Cu Cu1 1 0.00000000 0.00000000 3.07825378 1 Cu Cu2 1 0.00000000 1.80557174 4.74131333 1 Y Y3 1 1.80557174 1.80557174 1.75080956 1 [/CIF]
Cu3Y
P4mm
99
tetragonal
4mm
6,644.041185
false
[CIF] data_ReNi2N3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00463949 _cell_length_b 5.00463949 _cell_length_c 13.45849640 _cell_angle_alpha 94.51173157 _cell_angle_beta 94.51173157 _cell_angle_gamma 103.57574562 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReNi2N3 _chemical_formula_sum 'Re4 Ni8 N12' _cell_volume 325.00874203 _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 Re Re0 1 3.36094033 0.41069257 9.00143050 1 Re Re1 1 0.26330141 0.41069257 11.02241240 1 Re Re2 1 1.11904980 -0.41069257 4.34779810 1 Re Re3 1 4.21668872 -0.41069257 2.32681620 1 Ni Ni4 1 1.87880556 1.71663104 12.92441302 1 Ni Ni5 1 1.74543619 1.71663104 7.09942987 1 Ni Ni6 1 2.60118458 -1.71663104 0.42481557 1 Ni Ni7 1 2.73455394 -1.71663104 6.24979873 1 Ni Ni8 1 0.64090025 -0.65818235 6.81897299 1 Ni Ni9 1 2.98334150 -0.65818235 13.20486990 1 Ni Ni10 1 3.83908988 0.65818235 6.53025561 1 Ni Ni11 1 1.49664863 0.65818235 0.14435869 1 N N12 1 1.81212087 0.22506881 10.01192145 1 N N13 1 2.66786926 -0.22506881 3.33730715 1 N N14 1 3.28579792 2.04774227 8.09718712 1 N N15 1 0.33844382 2.04774227 11.92665577 1 N N16 1 1.19419221 -2.04774227 5.25204147 1 N N17 1 4.14154631 -2.04774227 1.42257283 1 N N18 1 4.52014317 0.86697473 0.96313616 1 N N19 1 0.81559535 0.86697473 5.71147813 1 N N20 1 -0.04015304 -0.86697473 12.38609243 1 N N21 1 3.66439478 -0.86697473 7.63775046 1 N N22 1 1.81212087 -3.57483776 10.01192145 1 N N23 1 2.66786926 3.57483776 3.33730715 1 [/CIF]
N12Ni8Re4
C2/c
15
monoclinic
2/m
7,063.260875
false
[CIF] data_ZrScTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46624224 _cell_length_b 3.46624224 _cell_length_c 6.81608718 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScTi2 _chemical_formula_sum 'Zr1 Sc1 Ti2' _cell_volume 81.89416463 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.29832158 1 Ti Ti1 1 1.73312112 1.73312112 0.27227365 1 Ti Ti2 1 0.00000000 0.00000000 1.46489165 1 Zr Zr3 1 1.73312112 1.73312112 3.18864397 1 [/CIF]
ScTi2Zr
P4mm
99
tetragonal
4mm
4,702.436525
false
[CIF] data_Cr2IrBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87447702 _cell_length_b 2.87447702 _cell_length_c 6.63015737 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2IrBr _chemical_formula_sum 'Cr2 Ir1 Br1' _cell_volume 54.78245840 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 0.00000000 1 Cr Cr1 1 1.43723851 1.43723851 1.61182083 1 Cr Cr2 1 1.43723851 1.43723851 5.01833654 1 Ir Ir3 1 0.00000000 0.00000000 3.31507869 1 [/CIF]
BrCr2Ir
P4/mmm
123
tetragonal
4/mmm
11,400.560145
false
[CIF] data_NaAlBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14972965 _cell_length_b 6.14972965 _cell_length_c 6.14972965 _cell_angle_alpha 143.57453419 _cell_angle_beta 143.57453419 _cell_angle_gamma 52.46398961 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAlBi _chemical_formula_sum 'Na1 Al1 Bi1' _cell_volume 81.51811355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.81191279 1 Bi Bi1 1 0.00000000 -0.00000000 3.95157517 1 Na Na2 1 0.00000000 -0.00000000 7.30202948 1 [/CIF]
AlBiNa
I4mm
107
tetragonal
4mm
5,274.894236
false
[CIF] data_BeH4NF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51632508 _cell_length_b 5.32291343 _cell_length_c 11.68066384 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeH4NF3 _chemical_formula_sum 'Be4 H16 N4 F12' _cell_volume 280.80324541 _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 Be Be0 1 0.30125376 0.02049191 3.95449756 1 Be Be1 1 2.55941630 2.64096480 7.72616628 1 Be Be2 1 1.95690878 5.30242152 9.79482948 1 Be Be3 1 4.21507132 2.68194863 1.88583436 1 F F4 1 4.16857534 1.30936407 3.44250930 1 F F5 1 1.76734669 0.16535000 4.28322088 1 F F6 1 4.15944351 4.33780607 4.87068959 1 F F7 1 1.90128097 3.64656407 6.80997425 1 F F8 1 4.02550923 2.49610672 7.39744296 1 F F9 1 1.91041280 1.35209264 8.23815454 1 F F10 1 2.60591228 4.01354936 9.28284122 1 F F11 1 0.49081585 5.15756343 10.12355280 1 F F12 1 2.61504411 0.98510736 10.71102151 1 F F13 1 0.35688157 1.67634936 0.96964233 1 F F14 1 2.74897839 2.82680671 1.55711104 1 F F15 1 0.34774974 3.97082079 2.39782262 1 H H16 1 1.89103425 2.96218416 3.26469876 1 H H17 1 2.81778465 3.39213786 4.60308955 1 H H18 1 2.14753947 1.83069974 4.46497621 1 H H19 1 1.16099202 3.17781964 4.75461965 1 H H20 1 3.41915456 4.80655051 6.92604419 1 H H21 1 4.40570201 0.83075697 7.21568763 1 H H22 1 0.55962211 4.59223229 7.07757429 1 H H23 1 4.14919679 5.02218599 8.41596508 1 H H24 1 0.36712829 2.36072927 9.10503068 1 H H25 1 3.95670297 1.93077557 10.44342147 1 H H26 1 0.11062307 3.49221369 10.30530813 1 H H27 1 1.09717052 2.14509379 10.59495157 1 H H28 1 3.35533306 0.51636292 1.08571227 1 H H29 1 2.36878561 4.49215646 1.37535571 1 H H30 1 1.69854043 0.73068114 1.23724237 1 H H31 1 2.62529083 0.30072744 2.57563316 1 N N32 1 2.01178759 2.81631429 4.28843851 1 N N33 1 4.26995013 5.16805585 7.39222533 1 N N34 1 0.24637495 2.50659914 10.12877043 1 N N35 1 2.50453749 0.15485758 1.55189341 1 [/CIF]
Be4F12H16N4
P2_12_12_1
19
orthorhombic
222
1,988.031438
false
[CIF] data_ZnHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24191842 _cell_length_b 3.24191842 _cell_length_c 4.40002657 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnHg _chemical_formula_sum 'Zn1 Hg1' _cell_volume 40.04885411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.87172247 2.20001328 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgZn
P-6m2
187
hexagonal
-6m2
11,027.978583
false
[CIF] data_NaCeS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.20774404 _cell_length_b 7.20774404 _cell_length_c 7.20774404 _cell_angle_alpha 133.27742904 _cell_angle_beta 133.27742904 _cell_angle_gamma 68.21879714 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCeS2 _chemical_formula_sum 'Na2 Ce2 S4' _cell_volume 194.99290515 _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 Na Na0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 0.00000000 2.85807000 2.98389200 1 Ce Ce2 1 2.85807000 0.00000000 2.98389200 1 Ce Ce3 1 0.00000000 0.00000000 5.96778400 1 S S4 1 0.00000000 0.00000000 8.78969841 1 S S5 1 2.85807000 0.00000000 5.80580641 1 S S6 1 -0.00000000 0.00000000 3.14586959 1 S S7 1 2.85807000 0.00000000 0.16197759 1 [/CIF]
Ce2Na2S4
I4_1/amd
141
tetragonal
4/mmm
3,870.231811
false
[CIF] data_NaPPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66154929 _cell_length_b 3.66154929 _cell_length_c 7.93645178 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaPPb2 _chemical_formula_sum 'Na1 P1 Pb2' _cell_volume 106.40355825 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.33109507 1 P P1 1 1.83077465 1.83077465 6.05112052 1 Pb Pb2 1 0.00000000 0.00000000 7.46633288 1 Pb Pb3 1 1.83077465 1.83077465 1.99258106 1 [/CIF]
NaPPb2
P4mm
99
tetragonal
4mm
7,309.303879
false
[CIF] data_HfInReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66626191 _cell_length_b 4.66626191 _cell_length_c 4.66626191 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfInReW _chemical_formula_sum 'Hf1 In1 Re1 W1' _cell_volume 71.84430314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.64977272 1.64977272 1.64977272 1 In In1 1 -0.00000000 -0.00000000 0.00000000 1 Re Re2 1 4.94931816 4.94931816 4.94931816 1 W W3 1 3.29954544 3.29954544 3.29954544 1 [/CIF]
HfInReW
F-43m
216
cubic
-43m
15,332.139702
false
[CIF] data_Ti2PRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00205952 _cell_length_b 3.00205952 _cell_length_c 6.49567218 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2PRu _chemical_formula_sum 'Ti2 P1 Ru1' _cell_volume 58.54134497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 3.40286447 1 Ru Ru1 1 1.50102976 1.50102976 4.69619106 1 Ti Ti2 1 0.00000000 0.00000000 6.37589075 1 Ti Ti3 1 1.50102976 1.50102976 1.76423411 1 [/CIF]
PRuTi2
P4mm
99
tetragonal
4mm
6,460.969977
false
[CIF] data_NbC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42143637 _cell_length_b 4.42143637 _cell_length_c 4.31452465 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbC _chemical_formula_sum 'Nb3 C3' _cell_volume 84.34507200 _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 0.00000000 0.00000000 0.00000000 1 C C1 1 2.21071819 0.00000000 2.15726233 1 C C2 1 0.00000000 2.21071819 2.15726233 1 Nb Nb3 1 0.00000000 0.00000000 2.15726233 1 Nb Nb4 1 0.00000000 2.21071819 0.00000000 1 Nb Nb5 1 2.21071819 0.00000000 0.00000000 1 [/CIF]
C3Nb3
P4/mmm
123
tetragonal
4/mmm
6,196.648102
false
[CIF] data_YSc2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85641380 _cell_length_b 6.22616306 _cell_length_c 6.22616306 _cell_angle_alpha 29.95194446 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSc2V _chemical_formula_sum 'Y1 Sc2 V1' _cell_volume 93.99292178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.12684775 1 Sc Sc1 1 2.42820690 -0.00000000 8.40919060 1 V V2 1 0.00000000 -0.00000000 9.75402685 1 Y Y3 1 2.42820690 0.00000000 5.14795823 1 [/CIF]
Sc2VY
Amm2
38
orthorhombic
mm2
4,059.207356
false
[CIF] data_YbGaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75171062 _cell_length_b 5.75171062 _cell_length_c 5.75171062 _cell_angle_alpha 54.61013062 _cell_angle_beta 54.61013062 _cell_angle_gamma 54.61013062 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbGaO3 _chemical_formula_sum 'Yb2 Ga2 O6' _cell_volume 117.64814563 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 -0.00000000 0.00000000 5.04678113 1 Ga Ga1 1 -0.00000000 0.00000000 9.58883304 1 O O2 1 -0.58560808 1.59513557 6.00916506 1 O O3 1 1.67423197 -0.29041631 6.00916506 1 O O4 1 -1.08862389 -1.30471926 6.00916506 1 O O5 1 1.08862389 1.30471926 8.62644911 1 O O6 1 -1.67423197 0.29041631 8.62644911 1 O O7 1 0.58560808 -1.59513557 8.62644911 1 Yb Yb8 1 0.00000000 0.00000000 1.99971880 1 Yb Yb9 1 -0.00000000 0.00000000 12.63589537 1 [/CIF]
Ga2O6Yb2
R-3
148
trigonal
-3
8,208.264948
false
[CIF] data_TlIn2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02850341 _cell_length_b 3.02850341 _cell_length_c 10.89122880 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 114.31210411 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlIn2Re _chemical_formula_sum 'Tl1 In2 Re1' _cell_volume 91.03369334 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.76348111 1 In In1 1 1.64251729 0.00000000 7.83418819 1 Re Re2 1 0.00000000 0.00000000 5.55129374 1 Tl Tl3 1 1.64251729 0.00000000 3.07910896 1 [/CIF]
In2ReTl
Cmm2
35
orthorhombic
mm2
11,313.503424
false
[CIF] data_Cr2AsPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51424633 _cell_length_b 3.51424633 _cell_length_c 6.51723680 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2AsPb _chemical_formula_sum 'Cr2 As1 Pb1' _cell_volume 80.48740024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.57331248 1 Cr Cr1 1 1.75712316 1.75712316 6.13099602 1 Cr Cr2 1 0.00000000 0.00000000 1.53585026 1 Pb Pb3 1 1.75712316 1.75712316 3.05293323 1 [/CIF]
AsCr2Pb
P4mm
99
tetragonal
4mm
7,966.39325
false
[CIF] data_Re2TcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16797508 _cell_length_b 5.16797508 _cell_length_c 2.65961490 _cell_angle_alpha 99.95090661 _cell_angle_beta 99.95090661 _cell_angle_gamma 117.11653619 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2TcRh _chemical_formula_sum 'Re2 Tc1 Rh1' _cell_volume 59.65497059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.90735418 2.20458346 1.25471805 1 Re Re1 1 0.90735418 -2.20458346 1.25471805 1 Rh Rh2 1 2.69577697 -0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Re2RhTc
C2/m
12
monoclinic
2/m
15,983.985884
false
[CIF] data_AgRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79681092 _cell_length_b 9.08614844 _cell_length_c 5.53161672 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgRh3 _chemical_formula_sum 'Ag4 Rh12' _cell_volume 241.09294839 _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 Ag Ag0 1 0.33521578 6.81461133 3.51686345 1 Ag Ag1 1 2.06318968 2.27153711 0.75105509 1 Ag Ag2 1 2.73362124 6.81461133 4.78056163 1 Ag Ag3 1 4.46159514 2.27153711 2.01475327 1 Rh Rh4 1 4.41218166 2.27153711 4.73394791 1 Rh Rh5 1 1.25534849 9.01833043 2.08063814 1 Rh Rh6 1 1.25534849 4.61089223 2.08063814 1 Rh Rh7 1 1.14305697 4.47525621 4.84644650 1 Rh Rh8 1 1.14305697 0.06781801 4.84644650 1 Rh Rh9 1 2.78303472 6.81461133 1.96813955 1 Rh Rh10 1 2.01377620 2.27153711 3.56347717 1 Rh Rh11 1 3.65375395 9.01833043 0.68517022 1 Rh Rh12 1 3.65375395 4.61089223 0.68517022 1 Rh Rh13 1 3.54146243 4.47525621 3.45097858 1 Rh Rh14 1 3.54146243 0.06781801 3.45097858 1 Rh Rh15 1 0.38462926 6.81461133 0.79766881 1 [/CIF]
Ag4Rh12
Pnma
62
orthorhombic
mmm
11,476.987171
false
[CIF] data_ScAlTlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14561467 _cell_length_b 5.14561467 _cell_length_c 5.14561467 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlTlIn _chemical_formula_sum 'Sc1 Al1 Tl1 In1' _cell_volume 96.33781368 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 3.63849903 3.63849903 3.63849903 1 Sc Sc2 1 1.81924951 1.81924952 1.81924952 1 Tl Tl3 1 5.45774855 5.45774855 5.45774855 1 [/CIF]
AlInScTl
F-43m
216
cubic
-43m
6,741.91318
false
[CIF] data_Na2AlRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55906785 _cell_length_b 5.55906785 _cell_length_c 3.00417811 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 126.01845619 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2AlRh _chemical_formula_sum 'Na2 Al1 Rh1' _cell_volume 75.09060396 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Na Na1 1 1.26148310 2.47678607 1.50208905 1 Na Na2 1 1.26148310 -2.47678607 1.50208905 1 Rh Rh3 1 2.52296620 -0.00000000 0.00000000 1 [/CIF]
AlNa2Rh
Cmmm
65
orthorhombic
mmm
3,889.079412
false
[CIF] data_Sr2TlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08613410 _cell_length_b 6.08613410 _cell_length_c 6.08613410 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2TlGa _chemical_formula_sum 'Sr2 Tl1 Ga1' _cell_volume 159.40779442 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Sr Sr1 1 6.45532004 6.45532004 6.45532003 1 Sr Sr2 1 2.15177335 2.15177334 2.15177334 1 Tl Tl3 1 4.30354669 4.30354669 4.30354669 1 [/CIF]
GaSr2Tl
Fm-3m
225
cubic
m-3m
4,680.806784
false
[CIF] data_CeEu2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25140771 _cell_length_b 5.25140771 _cell_length_c 5.25140771 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeEu2Fe _chemical_formula_sum 'Ce1 Eu2 Fe1' _cell_volume 102.40289005 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 3.71330600 3.71330600 3.71330600 1 Eu Eu1 1 1.85665300 1.85665300 1.85665300 1 Eu Eu2 1 5.56995900 5.56995900 5.56995900 1 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CeEu2Fe
Fm-3m
225
cubic
m-3m
8,106.072134
false
[CIF] data_Sr2CaGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47428261 _cell_length_b 7.47428261 _cell_length_c 7.47428261 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CaGa _chemical_formula_sum 'Sr2 Ca1 Ga1' _cell_volume 295.25247540 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 7.92767388 7.92767388 7.92767388 1 Sr Sr2 1 5.28511592 5.28511592 5.28511592 1 Sr Sr3 1 2.64255796 2.64255796 2.64255796 1 [/CIF]
CaGaSr2
F-43m
216
cubic
-43m
1,603.108375
false
[CIF] data_GeRu2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81297729 _cell_length_b 4.81297729 _cell_length_c 4.81297729 _cell_angle_alpha 131.80755291 _cell_angle_beta 131.80755291 _cell_angle_gamma 70.53314649 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeRu2Au _chemical_formula_sum 'Ge1 Ru2 Au1' _cell_volume 60.69314707 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 1.96499565 1.96483680 1 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 1.96499565 0.00000000 1.96483680 1 Ru Ru3 1 0.00000000 -0.00000000 3.92967360 1 [/CIF]
AuGeRu2
I-4m2
119
tetragonal
-42m
12,906.788414
false
[CIF] data_HfGeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26943969 _cell_length_b 3.38632911 _cell_length_c 5.84835265 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGeRh2 _chemical_formula_sum 'Hf1 Ge1 Rh2' _cell_volume 64.74944449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 0.00000000 0.00000000 2.92417632 1 Rh Rh2 1 1.63471984 1.69316456 4.42633214 1 Rh Rh3 1 1.63471984 1.69316456 1.42202051 1 [/CIF]
GeHfRh2
Pmmm
47
orthorhombic
mmm
11,718.531142
false
[CIF] data_LiFeBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83945219 _cell_length_b 4.83945219 _cell_length_c 3.36790485 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFeBr2 _chemical_formula_sum 'Li1 Fe1 Br2' _cell_volume 78.87733354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.41972610 1.68395243 1 Br Br1 1 2.41972610 0.00000000 1.68395243 1 Fe Fe2 1 2.41972610 2.41972610 0.00000000 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Br2FeLi
P4/mmm
123
tetragonal
4/mmm
4,686.086819
false
[CIF] data_Sb(WSe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86340883 _cell_length_b 5.86340883 _cell_length_c 5.86340883 _cell_angle_alpha 134.52163471 _cell_angle_beta 134.52163471 _cell_angle_gamma 66.27438671 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb(WSe)2 _chemical_formula_sum 'Sb1 W2 Se2' _cell_volume 100.88035998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.00000000 0.00000000 0.00000000 1 Se Se1 1 -0.00000000 0.00000000 6.28681768 1 Se Se2 1 -0.00000000 0.00000000 3.53279774 1 W W3 1 -0.00000000 2.26642355 2.45490386 1 W W4 1 2.26642355 -0.00000000 2.45490386 1 [/CIF]
SbSe2W2
I4/mmm
139
tetragonal
4/mmm
10,655.855812
false
[CIF] data_BeAlVSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52519342 _cell_length_b 4.52519342 _cell_length_c 4.52519342 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAlVSn _chemical_formula_sum 'Be1 Al1 V1 Sn1' _cell_volume 65.52340254 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.19979495 3.19979495 3.19979495 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 4.79969243 4.79969243 4.79969242 1 V V3 1 1.59989747 1.59989747 1.59989747 1 [/CIF]
AlBeSnV
F-43m
216
cubic
-43m
5,211.602412
false
[CIF] data_MgIn2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95963851 _cell_length_b 4.77733885 _cell_length_c 5.66831537 _cell_angle_alpha 90.00000000 _cell_angle_beta 98.57988755 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgIn2Tc _chemical_formula_sum 'Mg1 In2 Tc1' _cell_volume 79.24849968 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.17638705 2.38866942 4.14095840 1 In In1 1 1.93760540 2.38866942 1.46392178 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 1.05699622 0.00000000 2.80244009 1 [/CIF]
In2MgTc
P2/m
10
monoclinic
2/m
7,393.408866
false
[CIF] data_SbRuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48813577 _cell_length_b 4.48813577 _cell_length_c 4.48813577 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbRuRh2 _chemical_formula_sum 'Sb1 Ru1 Rh2' _cell_volume 63.92679946 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.76038686 4.76038686 4.76038686 1 Rh Rh1 1 1.58679562 1.58679562 1.58679562 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 3.17359124 3.17359124 3.17359124 1 [/CIF]
Rh2RuSb
Fm-3m
225
cubic
m-3m
11,134.221203
false
[CIF] data_NbCo2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26945695 _cell_length_b 4.26945695 _cell_length_c 4.26945695 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCo2Re _chemical_formula_sum 'Nb1 Co2 Re1' _cell_volume 55.03043148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 4.52844294 4.52844294 4.52844294 1 Co Co1 1 1.50948098 1.50948098 1.50948098 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 3.01896196 3.01896196 3.01896196 1 [/CIF]
Co2NbRe
Fm-3m
225
cubic
m-3m
11,978.834237
false
[CIF] data_Be2Au2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19708969 _cell_length_b 6.19708969 _cell_length_c 6.19708969 _cell_angle_alpha 142.24691636 _cell_angle_beta 142.24691636 _cell_angle_gamma 54.45703749 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2Au2Br _chemical_formula_sum 'Be2 Au2 Br1' _cell_volume 88.60261144 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 -0.00000000 2.00494469 2.75519120 1 Au Au1 1 2.00494469 0.00000000 2.75519120 1 Be Be2 1 -0.00000000 0.00000000 6.84275209 1 Be Be3 1 0.00000000 -0.00000000 4.17801271 1 Br Br4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au2Be2Br
I4/mmm
139
tetragonal
4/mmm
9,218.184726
false
[CIF] data_Mg2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33054630 _cell_length_b 6.33054630 _cell_length_c 6.33054630 _cell_angle_alpha 54.47645943 _cell_angle_beta 54.47645943 _cell_angle_gamma 54.47645943 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Bi _chemical_formula_sum 'Mg4 Bi2' _cell_volume 156.29107785 _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 Mg Mg0 1 -0.96911327 1.67855343 8.06133886 1 Mg Mg1 1 -0.96911327 -1.67855343 8.06133886 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Mg Mg3 1 1.93822655 -0.00000000 8.06133886 1 Bi Bi4 1 0.00000000 -0.00000000 5.38715065 1 Bi Bi5 1 -0.00000000 -0.00000000 10.73552708 1 [/CIF]
Bi6Mg12
R32
155
trigonal
32
5,473.619033
false
[CIF] data_BaTaNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29387844 _cell_length_b 3.29387844 _cell_length_c 7.56961361 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTaNi2 _chemical_formula_sum 'Ba1 Ta1 Ni2' _cell_volume 82.12754610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.91114851 1 Ni Ni1 1 1.64693922 1.64693922 0.62182847 1 Ni Ni2 1 0.00000000 0.00000000 1.88765377 1 Ta Ta3 1 1.64693922 1.64693922 2.93378959 1 [/CIF]
BaNi2Ta
P4mm
99
tetragonal
4mm
8,808.655242
false
[CIF] data_Nb2VPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51220676 _cell_length_b 4.51220676 _cell_length_c 4.51220676 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VPt _chemical_formula_sum 'Nb2 V1 Pt1' _cell_volume 64.96089181 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.59530600 1.59530600 1.59530600 1 Nb Nb1 1 4.78591800 4.78591800 4.78591800 1 Pt Pt2 1 3.19061200 3.19061200 3.19061200 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Nb2PtV
Fm-3m
225
cubic
m-3m
11,038.70777
false
[CIF] data_TiTc2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80962530 _cell_length_b 3.86067195 _cell_length_c 5.51670766 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTc2Os _chemical_formula_sum 'Ti1 Tc2 Os1' _cell_volume 59.83995740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 0.00000000 0.00000000 2.75835383 1 Tc Tc1 1 1.40481265 1.93033597 4.09246934 1 Tc Tc2 1 1.40481265 1.93033597 1.42423832 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
OsTc2Ti
Pmmm
47
orthorhombic
mmm
12,096.341969
false
[CIF] data_Zr4TcHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63038518 _cell_length_b 5.63038518 _cell_length_c 5.63038518 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4TcHg _chemical_formula_sum 'Zr4 Tc1 Hg1' _cell_volume 126.21161407 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.97192531 5.97192531 5.97192531 1 Tc Tc1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 4.99195012 4.99195012 2.97061696 1 Zr Zr3 1 4.99195012 2.97061696 4.99195012 1 Zr Zr4 1 2.97061696 4.99195012 4.99195012 1 Zr Zr5 1 2.97061696 2.97061696 2.97061696 1 [/CIF]
HgTcZr4
F-43m
216
cubic
-43m
8,741.265309
false
[CIF] data_TaTi2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30497432 _cell_length_b 3.30497432 _cell_length_c 6.22382443 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTi2Al _chemical_formula_sum 'Ta1 Ti2 Al1' _cell_volume 67.98193339 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.00000000 0.00000000 3.11191222 1 Ti Ti2 1 1.65248716 1.65248716 4.64182143 1 Ti Ti3 1 1.65248716 1.65248716 1.58200300 1 [/CIF]
AlTaTi2
P4/mmm
123
tetragonal
4/mmm
7,417.33788
false
[CIF] data_LiHfCoPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61461506 _cell_length_b 4.61461506 _cell_length_c 4.61461506 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHfCoPb _chemical_formula_sum 'Li1 Hf1 Co1 Pb1' _cell_volume 69.48506031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.63151280 1.63151280 1.63151280 1 Hf Hf1 1 4.89453840 4.89453840 4.89453840 1 Li Li2 1 0.00000000 -0.00000000 0.00000000 1 Pb Pb3 1 3.26302560 3.26302560 3.26302560 1 [/CIF]
CoHfLiPb
F-43m
216
cubic
-43m
10,791.38427
false
[CIF] data_Zr2AsOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66784497 _cell_length_b 4.66784497 _cell_length_c 4.66784497 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AsOs _chemical_formula_sum 'Zr2 As1 Os1' _cell_volume 71.91744874 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.00000000 0.00000000 1 Os Os1 1 4.95099725 4.95099725 4.95099725 1 Zr Zr2 1 3.30066483 3.30066483 3.30066483 1 Zr Zr3 1 1.65033242 1.65033242 1.65033241 1 [/CIF]
AsOsZr2
F-43m
216
cubic
-43m
10,334.858021
false
[CIF] data_LiTaTlBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12005928 _cell_length_b 5.12005928 _cell_length_c 5.12005928 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTaTlBi _chemical_formula_sum 'Li1 Ta1 Tl1 Bi1' _cell_volume 94.90956241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.62042864 3.62042864 3.62042864 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 5.43064296 5.43064296 5.43064296 1 Tl Tl3 1 1.81021432 1.81021432 1.81021432 1 [/CIF]
BiLiTaTl
F-43m
216
cubic
-43m
10,519.523772
false
[CIF] data_NaZnSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26665641 _cell_length_b 4.49197236 _cell_length_c 6.70281197 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZnSe2 _chemical_formula_sum 'Na1 Zn1 Se2' _cell_volume 98.35525512 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.99749745 1 Se Se1 1 1.63332821 2.24598618 5.41008949 1 Se Se2 1 0.00000000 0.00000000 2.30663835 1 Zn Zn3 1 1.63332821 2.24598618 3.04280457 1 [/CIF]
NaSe2Zn
Pmm2
25
orthorhombic
mm2
4,158.12844
false
[CIF] data_Al2TlCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10210174 _cell_length_b 5.10210174 _cell_length_c 5.10210174 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2TlCl _chemical_formula_sum 'Al2 Tl1 Cl1' _cell_volume 93.91443418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 1.80386537 1.80386537 1.80386537 1 Cl Cl2 1 3.60773074 3.60773074 3.60773074 1 Tl Tl3 1 5.41159611 5.41159611 5.41159611 1 [/CIF]
Al2ClTl
F-43m
216
cubic
-43m
5,194.785529
false
[CIF] data_KCrCoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48260495 _cell_length_b 4.48260495 _cell_length_c 4.48260495 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCrCoPt _chemical_formula_sum 'K1 Cr1 Co1 Pt1' _cell_volume 63.69075576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 4.75452054 4.75452054 4.75452054 1 Cr Cr1 1 1.58484018 1.58484018 1.58484018 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 3.16968036 3.16968036 3.16968036 1 [/CIF]
CoCrKPt
F-43m
216
cubic
-43m
8,997.715273
false
[CIF] data_HfPt2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08693148 _cell_length_b 3.08693148 _cell_length_c 7.69525033 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfPt2Se _chemical_formula_sum 'Hf1 Pt2 Se1' _cell_volume 73.32916361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.84762516 1 Pt Pt1 1 1.54346574 1.54346574 5.61271236 1 Pt Pt2 1 1.54346574 1.54346574 2.08253797 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfPt2Se
P4/mmm
123
tetragonal
4/mmm
14,665.310993
false
[CIF] data_TcPt2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61960812 _cell_length_b 4.61960812 _cell_length_c 6.45902302 _cell_angle_alpha 100.82301044 _cell_angle_beta 100.82301044 _cell_angle_gamma 36.87260274 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcPt2Br _chemical_formula_sum 'Tc1 Pt2 Br1' _cell_volume 81.07316637 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.13390182 0.00000000 1.69275794 1 Pt Pt1 1 7.28877089 0.00000000 5.87442596 1 Pt Pt2 1 0.93958801 0.00000000 4.57143820 1 Tc Tc3 1 3.35413152 0.00000000 3.68945969 1 [/CIF]
BrPt2Tc
Cm
8
monoclinic
m
11,653.800776
false
[CIF] data_TiAl2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00363299 _cell_length_b 5.00363299 _cell_length_c 2.92698001 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 103.52495266 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2Cl _chemical_formula_sum 'Ti1 Al2 Cl1' _cell_volume 71.24866243 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.54843160 -1.96505607 1.46349000 1 Al Al1 1 1.54843160 1.96505608 1.46349000 1 Cl Cl2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 3.09686319 0.00000000 0.00000000 1 [/CIF]
Al2ClTi
Cmmm
65
orthorhombic
mmm
3,199.553579
false
[CIF] data_Sm3B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07467615 _cell_length_b 4.46830585 _cell_length_c 5.92975357 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3B _chemical_formula_sum 'Sm3 B1' _cell_volume 107.96242599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44241986 1 Sm Sm1 1 2.03733808 0.00000000 2.38294749 1 Sm Sm2 1 2.03733808 2.23415293 5.28863365 1 Sm Sm3 1 0.00000000 2.23415293 1.76892163 1 [/CIF]
BSm3
Pmm2
25
orthorhombic
mm2
7,104.212813
false
[CIF] data_GaPbSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02996154 _cell_length_b 4.02996154 _cell_length_c 6.21065925 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaPbSe2 _chemical_formula_sum 'Ga1 Pb1 Se2' _cell_volume 100.86477060 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 0.00000000 0.00000000 3.10532963 1 Se Se2 1 2.01498077 2.01498077 4.68112945 1 Se Se3 1 2.01498077 2.01498077 1.52952980 1 [/CIF]
GaPbSe2
P4/mmm
123
tetragonal
4/mmm
7,158.830433
false
[CIF] data_HfNbGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34868612 _cell_length_b 5.34868612 _cell_length_c 5.34868612 _cell_angle_alpha 136.83711624 _cell_angle_beta 136.83711624 _cell_angle_gamma 62.68876138 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbGe2 _chemical_formula_sum 'Hf1 Nb1 Ge2' _cell_volume 70.72393520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96737180 2.28403917 1 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 1.96737180 0.00000000 2.28403917 1 Nb Nb3 1 0.00000000 0.00000000 4.56807833 1 [/CIF]
Ge2HfNb
I-4m2
119
tetragonal
-42m
9,783.2142
false
[CIF] data_Cr2HgOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37713221 _cell_length_b 4.37713221 _cell_length_c 4.37713221 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2HgOs _chemical_formula_sum 'Cr2 Hg1 Os1' _cell_volume 59.29990465 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 4.64264980 4.64264980 4.64264980 1 Cr Cr1 1 1.54754993 1.54754993 1.54754993 1 Hg Hg2 1 3.09509987 3.09509987 3.09509987 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr2HgOs
Fm-3m
225
cubic
m-3m
13,855.924282
false
[CIF] data_Li3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99801056 _cell_length_b 4.99801056 _cell_length_c 4.99801056 _cell_angle_alpha 145.57260486 _cell_angle_beta 128.52408886 _cell_angle_gamma 63.40462642 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Ir _chemical_formula_sum 'Li3 Ir1' _cell_volume 54.60318410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.25225687 1 Li Li1 1 1.47909334 -0.00000000 2.15233390 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Li Li3 1 -0.00000000 2.17041561 2.09992297 1 [/CIF]
IrLi3
Immm
71
orthorhombic
mmm
6,478.765819
false
[CIF] data_ScTaAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87847630 _cell_length_b 4.87847630 _cell_length_c 2.83945741 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTaAg _chemical_formula_sum 'Sc1 Ta1 Ag1' _cell_volume 58.52405233 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000002 2.81658962 2.55747410 1 Sc Sc1 1 0.00000000 0.00000000 0.89533445 1 Ta Ta2 1 2.43923813 1.40829482 2.22610627 1 [/CIF]
AgScTa
P3m1
156
trigonal
3m
9,470.318785
false
[CIF] data_NaCaBeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61819405 _cell_length_b 4.61819405 _cell_length_c 4.61819405 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCaBeRu _chemical_formula_sum 'Na1 Ca1 Be1 Ru1' _cell_volume 69.64685893 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.63277817 1.63277817 1.63277817 1 Na Na2 1 3.26555633 3.26555633 3.26555633 1 Ru Ru3 1 4.89833450 4.89833450 4.89833450 1 [/CIF]
BeCaNaRu
F-43m
216
cubic
-43m
4,128.287519
false
[CIF] data_BiTe2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69965806 _cell_length_b 3.69965806 _cell_length_c 8.69200056 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiTe2P _chemical_formula_sum 'Bi1 Te2 P1' _cell_volume 118.97149483 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.84982903 1.84982903 4.33405034 1 P P1 1 0.00000000 0.00000000 6.90737413 1 Te Te2 1 1.84982903 1.84982903 7.89196371 1 Te Te3 1 0.00000000 0.00000000 2.59661322 1 [/CIF]
BiPTe2
P4mm
99
tetragonal
4mm
6,911.091024
false
[CIF] data_LaSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.63782667 _cell_length_b 8.63782667 _cell_length_c 5.90779236 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 156.19261297 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSn2 _chemical_formula_sum 'La2 Sn4' _cell_volume 177.93173470 _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 1.78170087 -4.75069040 4.43084427 1 La La1 1 1.78170087 4.75069040 1.47694809 1 Sn Sn2 1 1.78170087 6.68186015 4.43084427 1 Sn Sn3 1 1.78170087 0.84776792 4.43084427 1 Sn Sn4 1 1.78170087 -0.84776792 1.47694809 1 Sn Sn5 1 1.78170087 -6.68186015 1.47694809 1 [/CIF]
La2Sn4
Cmcm
63
orthorhombic
mmm
7,024.077473
false
[CIF] data_BiPt2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96973110 _cell_length_b 4.96973110 _cell_length_c 4.96973110 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiPt2Pb _chemical_formula_sum 'Bi1 Pt2 Pb1' _cell_volume 86.79279493 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.51413056 3.51413056 3.51413056 1 Pb Pb1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 5.27119584 5.27119584 5.27119584 1 Pt Pt3 1 1.75706528 1.75706528 1.75706528 1 [/CIF]
BiPbPt2
Fm-3m
225
cubic
m-3m
15,427.237025
false
[CIF] data_Cd2RhSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78785442 _cell_length_b 4.78785442 _cell_length_c 4.78785442 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2RhSe _chemical_formula_sum 'Cd2 Rh1 Se1' _cell_volume 77.60823618 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 5.07828650 5.07828650 5.07828650 1 Cd Cd1 1 1.69276216 1.69276216 1.69276216 1 Rh Rh2 1 3.38552433 3.38552433 3.38552433 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd2RhSe
Fm-3m
225
cubic
m-3m
8,701.659964
false
[CIF] data_ZrCdBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47765654 _cell_length_b 3.47765654 _cell_length_c 8.46389809 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCdBr2 _chemical_formula_sum 'Zr1 Cd1 Br2' _cell_volume 102.36318766 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 1.73882827 1.73882827 7.88507817 1 Br Br1 1 0.00000000 0.00000000 2.64628886 1 Cd Cd2 1 1.73882827 1.73882827 4.33542756 1 Zr Zr3 1 0.00000000 0.00000000 6.29295063 1 [/CIF]
Br2CdZr
P4mm
99
tetragonal
4mm
5,895.784547
false
[CIF] data_SbAsAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91258995 _cell_length_b 4.91258995 _cell_length_c 4.91258995 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbAsAu2 _chemical_formula_sum 'Sb1 As1 Au2' _cell_volume 83.83329762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 1 3.47372567 3.47372567 3.47372567 1 Au Au2 1 1.73686283 1.73686283 1.73686283 1 Sb Sb3 1 5.21058850 5.21058850 5.21058851 1 [/CIF]
AsAu2Sb
F-43m
216
cubic
-43m
11,698.679089
false
[CIF] data_LaHfSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79505461 _cell_length_b 4.79505461 _cell_length_c 4.52461932 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaHfSn2 _chemical_formula_sum 'La1 Hf1 Sn2' _cell_volume 104.03253012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.39752731 2.39752731 0.00000000 1 La La1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 0.00000000 2.39752731 2.26230966 1 Sn Sn3 1 2.39752731 0.00000000 2.26230966 1 [/CIF]
HfLaSn2
P4/mmm
123
tetragonal
4/mmm
8,855.81425
false
[CIF] data_Sc2AuBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03643696 _cell_length_b 5.03643696 _cell_length_c 5.03643696 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AuBr _chemical_formula_sum 'Sc2 Au1 Br1' _cell_volume 90.33482554 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.34194810 5.34194810 5.34194810 1 Br Br1 1 3.56129873 3.56129873 3.56129873 1 Sc Sc2 1 1.78064937 1.78064936 1.78064937 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuBrSc2
F-43m
216
cubic
-43m
6,742.211422
false
[CIF] data_BaBP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05386450 _cell_length_b 4.05386450 _cell_length_c 9.16155103 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBP _chemical_formula_sum 'Ba2 B2 P2' _cell_volume 150.55925658 _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 B B0 1 2.02693225 0.00000000 0.56333754 1 B B1 1 0.00000000 2.02693225 8.59821349 1 Ba Ba2 1 2.02693225 0.00000000 6.69362854 1 Ba Ba3 1 0.00000000 2.02693225 2.46792249 1 P P4 1 0.00000000 0.00000000 0.00000000 1 P P5 1 2.02693225 2.02693225 0.00000000 1 [/CIF]
B2Ba2P2
P4/nmm
129
tetragonal
4/mmm
3,950.897272
false
[CIF] data_MnVTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.64579205 _cell_length_b 4.13438186 _cell_length_c 5.00052529 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.68473250 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnVTc2 _chemical_formula_sum 'Mn1 V1 Tc2' _cell_volume 53.75095540 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.85933539 0.00000000 2.45691368 1 Tc Tc1 1 -0.11362803 2.06719093 3.68093393 1 Tc Tc2 1 1.83229881 2.06719093 1.23289344 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
MnTc2V
P2/m
10
monoclinic
2/m
9,382.016286
false
[CIF] data_LaMgOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49265094 _cell_length_b 3.49265094 _cell_length_c 6.45734633 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgOs2 _chemical_formula_sum 'La1 Mg1 Os2' _cell_volume 78.77065332 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.22867317 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 1.74632547 1.74632547 1.26752820 1 Os Os3 1 1.74632547 1.74632547 5.18981813 1 [/CIF]
LaMgOs2
P4/mmm
123
tetragonal
4/mmm
11,460.944105
false
[CIF] data_NbReOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61865976 _cell_length_b 4.61865976 _cell_length_c 2.92340796 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbReOs2 _chemical_formula_sum 'Nb1 Re1 Os2' _cell_volume 62.36219116 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 2.30932988 1.46170398 1 Os Os2 1 2.30932988 0.00000000 1.46170398 1 Re Re3 1 2.30932988 2.30932988 0.00000000 1 [/CIF]
NbOs2Re
P4/mmm
123
tetragonal
4/mmm
17,562.682523
false
[CIF] data_CdIn2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28496514 _cell_length_b 3.62599950 _cell_length_c 6.83374200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdIn2B _chemical_formula_sum 'Cd1 In2 B1' _cell_volume 81.39862777 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.46790019 1 Cd Cd1 1 1.64248257 1.81299975 1.90216908 1 In In2 1 0.00000000 0.00000000 0.17800053 1 In In3 1 1.64248257 1.81299975 4.70254320 1 [/CIF]
BCdIn2
Pmm2
25
orthorhombic
mm2
7,198.333805
false
[CIF] data_ScNiAgPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50416147 _cell_length_b 4.50416147 _cell_length_c 4.50416147 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNiAgPd _chemical_formula_sum 'Sc1 Ni1 Ag1 Pd1' _cell_volume 64.61403403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 1.59246156 1.59246156 1.59246156 1 Ni Ni1 1 4.77738468 4.77738468 4.77738468 1 Pd Pd2 1 3.18492312 3.18492312 3.18492312 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgNiPdSc
F-43m
216
cubic
-43m
8,170.789323
false
[CIF] data_BaBeCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22600147 _cell_length_b 5.22600147 _cell_length_c 5.22600147 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBeCuPb _chemical_formula_sum 'Ba1 Be1 Cu1 Pb1' _cell_volume 100.92379797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.69534108 3.69534108 3.69534108 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 5.54301162 5.54301162 5.54301162 1 Pb Pb3 1 1.84767054 1.84767054 1.84767054 1 [/CIF]
BaBeCuPb
F-43m
216
cubic
-43m
6,862.467057
false
[CIF] data_NbGeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57707957 _cell_length_b 4.57707957 _cell_length_c 4.57707957 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGeSb _chemical_formula_sum 'Nb1 Ge1 Sb1' _cell_volume 67.80323087 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 4.85472600 4.85472600 4.85472600 1 Sb Sb2 1 1.61824200 1.61824200 1.61824200 1 [/CIF]
GeNbSb
F-43m
216
cubic
-43m
7,036.294023
false
[CIF] data_LiV2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.35468962 _cell_length_b 9.35468962 _cell_length_c 9.35468962 _cell_angle_alpha 15.81009450 _cell_angle_beta 15.81009450 _cell_angle_gamma 15.81009450 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV2Ni _chemical_formula_sum 'Li1 V2 Ni1' _cell_volume 52.95882426 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 -0.00000000 -0.00000000 13.85396059 1 V V2 1 0.00000000 0.00000000 20.97422247 1 V V3 1 -0.00000000 0.00000000 6.73369870 1 [/CIF]
LiNiV2
R-3m
166
trigonal
-3m
5,252.555935
false
[CIF] data_KLaAgHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32682202 _cell_length_b 5.32682202 _cell_length_c 5.32682202 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaAgHg _chemical_formula_sum 'K1 La1 Ag1 Hg1' _cell_volume 106.87830567 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.76663197 3.76663197 3.76663197 1 Hg Hg1 1 1.88331598 1.88331598 1.88331599 1 K K2 1 0.00000000 0.00000000 0.00000000 1 La La3 1 5.64994796 5.64994796 5.64994796 1 [/CIF]
AgHgKLa
F-43m
216
cubic
-43m
7,558.026865
false
[CIF] data_Na2MoAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93372765 _cell_length_b 5.93372765 _cell_length_c 2.65983196 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.64910123 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2MoAu _chemical_formula_sum 'Na2 Mo1 Au1' _cell_volume 80.56791102 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.93770800 -0.00000000 0.00000000 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 1.46885400 2.57774104 1.32991598 1 Na Na3 1 1.46885400 -2.57774104 1.32991598 1 [/CIF]
AuMoNa2
Cmmm
65
orthorhombic
mmm
6,984.999665
false
[CIF] data_MgZrCrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62672258 _cell_length_b 4.62672258 _cell_length_c 4.62672258 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrCrRh _chemical_formula_sum 'Mg1 Zr1 Cr1 Rh1' _cell_volume 70.03342744 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 1.63579345 1.63579346 1.63579346 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 3.27158691 3.27158691 3.27158691 1 Zr Zr3 1 4.90738036 4.90738036 4.90738036 1 [/CIF]
CrMgRhZr
F-43m
216
cubic
-43m
6,412.089091
false
[CIF] data_SrYZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53469130 _cell_length_b 5.53469130 _cell_length_c 5.53469130 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrYZr _chemical_formula_sum 'Sr1 Y1 Zr1' _cell_volume 119.88510028 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Y Y1 1 5.87042663 5.87042663 5.87042663 1 Zr Zr2 1 3.91361775 3.91361775 3.91361775 1 [/CIF]
SrYZr
F-43m
216
cubic
-43m
3,708.626718
false
[CIF] data_GaCu2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.61305042 _cell_length_b 2.61305042 _cell_length_c 7.89096336 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.66051646 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCu2Tc _chemical_formula_sum 'Ga1 Cu2 Tc1' _cell_volume 53.85712846 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 1.82073800 0.00000000 5.96072901 1 Cu Cu1 1 1.82073800 0.00000000 1.93023435 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 3.94548168 1 [/CIF]
Cu2GaTc
Cmmm
65
orthorhombic
mmm
9,117.764342
false
[CIF] data_MnVZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00236812 _cell_length_b 4.00236812 _cell_length_c 4.00236812 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnVZn _chemical_formula_sum 'Mn1 V1 Zn1' _cell_volume 45.33525832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.41505082 1.41505082 1.41505082 1 V V1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 4.24515246 4.24515246 4.24515246 1 [/CIF]
MnVZn
F-43m
216
cubic
-43m
6,272.891686
false
[CIF] data_Sr2TaNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25991613 _cell_length_b 5.25991613 _cell_length_c 5.25991613 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2TaNb _chemical_formula_sum 'Sr2 Ta1 Nb1' _cell_volume 102.90144167 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.71932236 3.71932236 3.71932236 1 Sr Sr1 1 1.85966118 1.85966118 1.85966118 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 5.57898354 5.57898354 5.57898354 1 [/CIF]
NbSr2Ta
F-43m
216
cubic
-43m
7,247.211761
false
[CIF] data_Li3B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63897766 _cell_length_b 3.63897766 _cell_length_c 3.63897766 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3B _chemical_formula_sum 'Li3 B1' _cell_volume 48.18791862 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Li Li1 1 0.00000000 1.81948883 1.81948883 1 Li Li2 1 1.81948883 0.00000000 1.81948883 1 Li Li3 1 1.81948883 1.81948883 0.00000000 1 [/CIF]
BLi3
Pm-3m
221
cubic
m-3m
1,090.096737
false
[CIF] data_BeNbAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85468601 _cell_length_b 3.85468601 _cell_length_c 3.85050066 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNbAl2 _chemical_formula_sum 'Be1 Nb1 Al2' _cell_volume 57.21306542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.92734301 0.00000000 1.92525033 1 Al Al1 1 0.00000000 1.92734301 1.92525033 1 Be Be2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 1.92734301 1.92734301 0.00000000 1 [/CIF]
Al2BeNb
P4/mmm
123
tetragonal
4/mmm
4,524.273429
false
[CIF] data_TiAl2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16841843 _cell_length_b 5.16841843 _cell_length_c 2.82557780 _cell_angle_alpha 99.60324966 _cell_angle_beta 99.60324966 _cell_angle_gamma 118.80372250 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl2Si _chemical_formula_sum 'Ti1 Al2 Si1' _cell_volume 62.48678488 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.85236816 -2.22438021 1.33475711 1 Al Al1 1 0.85236816 2.22438021 1.33475711 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 2.63079452 -0.00000000 0.00000000 1 [/CIF]
Al2SiTi
C2/m
12
monoclinic
2/m
3,452.408245
false
[CIF] data_RbZrPb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83985036 _cell_length_b 5.83985036 _cell_length_c 5.83985036 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbZrPb3 _chemical_formula_sum 'Rb1 Zr1 Pb3' _cell_volume 199.16139371 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 2.91992518 0.00000000 1 Pb Pb1 1 0.00000000 0.00000000 2.91992518 1 Pb Pb2 1 2.91992518 0.00000000 0.00000000 1 Rb Rb3 1 0.00000000 0.00000000 0.00000000 1 Zr Zr4 1 2.91992518 2.91992518 2.91992518 1 [/CIF]
Pb3RbZr
Pm-3m
221
cubic
m-3m
6,655.881925
false
[CIF] data_SnTeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28598715 _cell_length_b 3.28598715 _cell_length_c 6.75646703 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnTeRh2 _chemical_formula_sum 'Sn1 Te1 Rh2' _cell_volume 72.95438209 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.64299357 1.64299357 5.22651534 1 Rh Rh1 1 1.64299357 1.64299357 1.52995169 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 0.00000000 0.00000000 3.37823351 1 [/CIF]
Rh2SnTe
P4/mmm
123
tetragonal
4/mmm
10,290.877146
false
[CIF] data_LiSmTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84820976 _cell_length_b 4.84820976 _cell_length_c 4.84820976 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSmTi2 _chemical_formula_sum 'Li1 Sm1 Ti2' _cell_volume 80.58036078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Sm Sm1 1 3.42820200 3.42820200 3.42820200 1 Ti Ti2 1 5.14230300 5.14230300 5.14230300 1 Ti Ti3 1 1.71410100 1.71410100 1.71410100 1 [/CIF]
LiSmTi2
Fm-3m
225
cubic
m-3m
5,214.353704
false
[CIF] data_HfAlGaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56033493 _cell_length_b 4.56033493 _cell_length_c 4.56033493 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlGaMo _chemical_formula_sum 'Hf1 Al1 Ga1 Mo1' _cell_volume 67.06180237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 3.22464375 3.22464375 3.22464375 1 Hf Hf2 1 1.61232187 1.61232187 1.61232188 1 Mo Mo3 1 4.83696562 4.83696562 4.83696562 1 [/CIF]
AlGaHfMo
F-43m
216
cubic
-43m
9,190.278062
false