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_BaTaSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.27841425 _cell_length_b 7.27841425 _cell_length_c 5.92588800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTaSe3 _chemical_formula_sum 'Ba2 Ta2 Se6' _cell_volume 271.86769820 _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 3.63920712 2.10109721 4.44441600 1 Ba Ba1 1 0.00000000 4.20219443 1.48147200 1 Ta Ta2 1 0.00000000 0.00000000 2.96294400 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 Se Se4 1 3.63920712 4.12928635 1.48147200 1 Se Se5 1 1.88274381 1.08700264 1.48147200 1 Se Se6 1 5.39567044 1.08700264 1.48147200 1 Se Se7 1 0.00000000 2.17400529 4.44441600 1 Se Se8 1 1.75646332 5.21628900 4.44441600 1 Se Se9 1 -1.75646332 5.21628900 4.44441600 1 [/CIF]
Ba2Se6Ta2
P6_3/mmc
194
hexagonal
6/mmm
6,781.654101
false
[CIF] data_YRePt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42511686 _cell_length_b 3.42511686 _cell_length_c 6.26422919 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YRePt2 _chemical_formula_sum 'Y1 Re1 Pt2' _cell_volume 73.48833809 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 1.71255843 1.71255843 0.11869073 1 Pt Pt1 1 0.00000000 0.00000000 1.68207402 1 Re Re2 1 1.71255843 1.71255843 2.82335519 1 Y Y3 1 0.00000000 0.00000000 4.77222379 1 [/CIF]
Pt2ReY
P4mm
99
tetragonal
4mm
15,032.655118
false
[CIF] data_BaVCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74608803 _cell_length_b 5.74608803 _cell_length_c 5.74608803 _cell_angle_alpha 131.53680841 _cell_angle_beta 131.53680841 _cell_angle_gamma 70.96157884 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaVCd2 _chemical_formula_sum 'Ba1 V1 Cd2' _cell_volume 104.09654730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.35834370 -0.00000000 2.33954898 1 Cd Cd1 1 0.00000000 0.00000000 4.67909795 1 Cd Cd2 1 -0.00000000 2.35834370 2.33954898 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaCd2V
I-4m2
119
tetragonal
-42m
6,589.583719
false
[CIF] data_KLaNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74285480 _cell_length_b 4.74285480 _cell_length_c 9.01061427 _cell_angle_alpha 91.31088739 _cell_angle_beta 91.31088739 _cell_angle_gamma 38.66206731 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaNb2 _chemical_formula_sum 'K1 La1 Nb2' _cell_volume 126.58896552 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 4.37196120 -0.00000000 4.88430739 1 La La1 1 6.63295825 0.00000000 1.43040443 1 Nb Nb2 1 8.71454994 0.00000000 8.64025987 1 Nb Nb3 1 2.11169974 0.00000000 7.56494270 1 [/CIF]
KLaNb2
Cm
8
monoclinic
m
4,772.387219
false
[CIF] data_Nb2Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62015376 _cell_length_b 5.62015376 _cell_length_c 9.03928661 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Tl _chemical_formula_sum 'Nb8 Tl4' _cell_volume 247.26416678 _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 Nb Nb0 1 0.00000000 0.00000000 4.51964330 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 1.41772249 4.06331975 6.77946496 1 Nb Nb3 1 1.39235439 0.80387618 2.25982165 1 Nb Nb4 1 -1.41772249 4.06331975 6.77946496 1 Nb Nb5 1 0.00000000 1.60775236 6.77946496 1 Nb Nb6 1 2.81007688 3.25944357 2.25982165 1 Nb Nb7 1 4.22779937 0.80387618 2.25982165 1 Tl Tl8 1 2.81007688 1.62239864 5.07580828 1 Tl Tl9 1 0.00000000 3.24479729 0.55616498 1 Tl Tl10 1 -0.00000000 3.24479729 3.96347833 1 Tl Tl11 1 2.81007688 1.62239864 8.48312163 1 [/CIF]
Nb8Tl4
P6_3/mmc
194
hexagonal
6/mmm
10,481.677304
false
[CIF] data_CaCeV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25070626 _cell_length_b 5.25070626 _cell_length_c 5.25070626 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCeV2 _chemical_formula_sum 'Ca1 Ce1 V2' _cell_volume 102.36186054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ce Ce1 1 3.71281000 3.71281000 3.71281000 1 V V2 1 5.56921500 5.56921500 5.56921500 1 V V3 1 1.85640500 1.85640500 1.85640500 1 [/CIF]
CaCeV2
Fm-3m
225
cubic
m-3m
4,575.92189
false
[CIF] data_Hf3Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.93726162 _cell_length_b 10.93726162 _cell_length_c 5.52918226 _cell_angle_alpha 103.10057085 _cell_angle_beta 103.10057085 _cell_angle_gamma 16.83896779 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3Pb _chemical_formula_sum 'Hf6 Pb2' _cell_volume 186.50491437 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 19.51067948 0.00000000 4.13990213 1 Hf Hf1 1 14.26542536 0.00000000 2.84690613 1 Hf Hf2 1 9.11133436 0.00000000 1.55735161 1 Hf Hf3 1 6.10644341 0.00000000 2.53517625 1 Hf Hf4 1 0.86118929 0.00000000 1.24218025 1 Hf Hf5 1 11.26053441 0.00000000 3.82473077 1 Pb Pb6 1 3.84540083 0.00000000 0.16340406 1 Pb Pb7 1 16.52646793 0.00000000 5.21867832 1 [/CIF]
Hf6Pb2
C2/m
12
monoclinic
2/m
13,224.665449
false
[CIF] data_LiTiAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71087955 _cell_length_b 5.71087955 _cell_length_c 5.71087955 _cell_angle_alpha 150.76421824 _cell_angle_beta 129.73937605 _cell_angle_gamma 59.20861777 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiAg2 _chemical_formula_sum 'Li1 Ti1 Ag2' _cell_volume 69.42534605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.04148049 1 Ag Ag1 1 1.44126334 -0.00000000 2.50921986 1 Li Li2 1 0.00000000 -0.00000000 4.80930216 1 Ti Ti3 1 -0.00000000 2.42528747 2.57073482 1 [/CIF]
Ag2LiTi
Imm2
44
orthorhombic
mm2
6,470.973081
false
[CIF] data_Zr4Co4Si7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.50342284 _cell_length_b 9.50342284 _cell_length_c 9.50342284 _cell_angle_alpha 94.10123335 _cell_angle_beta 94.10123335 _cell_angle_gamma 148.97718760 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4Co4Si7 _chemical_formula_sum 'Zr8 Co8 Si14' _cell_volume 426.23948098 _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 Co Co0 1 -1.90800214 8.38317826 1.27075117 1 Co Co1 1 1.90800214 4.56717398 1.27075117 1 Co Co2 1 8.38317826 1.90800214 1.27075117 1 Co Co3 1 4.56717398 -1.90800214 1.27075117 1 Co Co4 1 8.38317826 -1.90800214 1.27075117 1 Co Co5 1 4.56717398 1.90800214 1.27075117 1 Co Co6 1 -1.90800214 4.56717398 1.27075117 1 Co Co7 1 1.90800214 8.38317826 1.27075116 1 Si Si8 1 -3.73925822 3.73925822 2.54150233 1 Si Si9 1 3.73925822 -3.73925822 2.54150233 1 Si Si10 1 3.73925822 3.73925822 2.54150233 1 Si Si11 1 2.73591790 2.73591790 0.00000000 1 Si Si12 1 2.55392556 6.47517612 -0.00000000 1 Si Si13 1 3.92125056 0.00000000 2.54150233 1 Si Si14 1 -0.00000000 3.92125056 2.54150233 1 Si Si15 1 6.47517612 2.55392556 0.00000000 1 Si Si16 1 7.66307405 0.00000000 0.00000000 1 Si Si17 1 5.28727819 0.00000000 0.00000000 1 Si Si18 1 -0.00000000 5.28727819 -0.00000000 1 Si Si19 1 0.00000000 7.66307405 0.00000000 1 Si Si20 1 -0.00000000 0.00000000 1.26927392 1 Si Si21 1 0.00000000 -0.00000000 3.81373074 1 Zr Zr22 1 -1.78390927 1.78390927 2.54150233 1 Zr Zr23 1 1.78390927 -1.78390927 2.54150233 1 Zr Zr24 1 1.78390927 1.78390927 2.54150233 1 Zr Zr25 1 4.69126685 4.69126685 0.00000000 1 Zr Zr26 1 10.40019562 0.00000000 -0.00000000 1 Zr Zr27 1 2.55015662 0.00000000 0.00000000 1 Zr Zr28 1 0.00000000 2.55015662 -0.00000000 1 Zr Zr29 1 0.00000000 10.40019562 -0.00000000 1 [/CIF]
Co8Si14Zr8
I4/mmm
139
tetragonal
4/mmm
6,211.658481
false
[CIF] data_NbPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88359380 _cell_length_b 4.88359380 _cell_length_c 4.88359380 _cell_angle_alpha 146.01651948 _cell_angle_beta 132.22675756 _cell_angle_gamma 59.91625693 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPd2 _chemical_formula_sum 'Nb1 Pd2' _cell_volume 47.76400394 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 -0.00000000 2.82745026 1 Pd Pd2 1 0.00000000 0.00000000 5.63474898 1 [/CIF]
Nb2Pd4
Immm
71
orthorhombic
mmm
10,629.423134
false
[CIF] data_HgPb2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47813848 _cell_length_b 5.47813848 _cell_length_c 5.47813848 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgPb2Br _chemical_formula_sum 'Hg1 Pb2 Br1' _cell_volume 116.24760721 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 3.87362887 3.87362887 3.87362887 1 Pb Pb2 1 1.93681443 1.93681443 1.93681443 1 Pb Pb3 1 5.81044330 5.81044330 5.81044331 1 [/CIF]
BrHgPb2
Fm-3m
225
cubic
m-3m
9,926.214069
false
[CIF] data_SbPd2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12320421 _cell_length_b 5.12320421 _cell_length_c 5.12320421 _cell_angle_alpha 137.78283788 _cell_angle_beta 130.28081250 _cell_angle_gamma 67.22348469 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbPd2Pt _chemical_formula_sum 'Sb1 Pd2 Pt1' _cell_volume 67.81965509 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.00000000 2.15377477 2.27523118 1 Pd Pd1 1 1.84505299 0.00000000 1.99141330 1 Pt Pt2 1 -0.00000000 0.00000000 4.26664448 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pd2PtSb
Immm
71
orthorhombic
mmm
12,969.116015
false
[CIF] data_TbCoCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39978478 _cell_length_b 4.39978478 _cell_length_c 4.39978478 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbCoCu2 _chemical_formula_sum 'Tb1 Co1 Cu2' _cell_volume 60.22534556 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 1.55555883 1.55555883 1.55555883 1 Cu Cu2 1 4.66667648 4.66667648 4.66667648 1 Tb Tb3 1 3.11111765 3.11111765 3.11111765 1 [/CIF]
CoCu2Tb
Fm-3m
225
cubic
m-3m
9,511.009869
false
[CIF] data_SrNb4Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89439204 _cell_length_b 5.89439204 _cell_length_c 5.89439204 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNb4Ga _chemical_formula_sum 'Sr1 Nb4 Ga1' _cell_volume 144.81116735 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 5.20771678 5.20771678 3.12821238 1 Nb Nb2 1 5.20771678 3.12821238 5.20771678 1 Nb Nb3 1 3.12821238 5.20771678 5.20771678 1 Nb Nb4 1 3.12821238 3.12821238 3.12821238 1 Sr Sr5 1 6.25194687 6.25194687 6.25194687 1 [/CIF]
GaNb4Sr
F-43m
216
cubic
-43m
6,065.643338
false
[CIF] data_LiMoAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09593041 _cell_length_b 4.09593041 _cell_length_c 4.09593041 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMoAu _chemical_formula_sum 'Li1 Mo1 Au1' _cell_volume 48.58953144 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.34439026 4.34439026 4.34439026 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 1.44813009 1.44813009 1.44813009 1 [/CIF]
AuLiMo
F-43m
216
cubic
-43m
10,247.923749
false
[CIF] data_SrAg2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97806545 _cell_length_b 4.97806545 _cell_length_c 4.97806545 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAg2Pt _chemical_formula_sum 'Sr1 Ag2 Pt1' _cell_volume 87.23018833 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.76001192 1.76001192 1.76001192 1 Ag Ag1 1 3.52002384 3.52002384 3.52002384 1 Pt Pt2 1 5.28003576 5.28003576 5.28003576 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2PtSr
F-43m
216
cubic
-43m
9,488.455458
false
[CIF] data_TiReBiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64837801 _cell_length_b 4.64837801 _cell_length_c 4.64837801 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiReBiMo _chemical_formula_sum 'Ti1 Re1 Bi1 Mo1' _cell_volume 71.02141410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.64344981 1.64344981 1.64344981 1 Mo Mo1 1 3.28689961 3.28689961 3.28689961 1 Re Re2 1 4.93034942 4.93034942 4.93034942 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiMoReTi
F-43m
216
cubic
-43m
12,602.599934
false
[CIF] data_CaScIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26760680 _cell_length_b 3.26760680 _cell_length_c 6.87842423 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScIr2 _chemical_formula_sum 'Ca1 Sc1 Ir2' _cell_volume 73.44268399 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 1.63380340 1.63380340 1.91105523 1 Ir Ir2 1 1.63380340 1.63380340 4.96736900 1 Sc Sc3 1 0.00000000 0.00000000 3.43921212 1 [/CIF]
CaIr2Sc
P4/mmm
123
tetragonal
4/mmm
10,614.722691
false
[CIF] data_TiCr4Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93797629 _cell_length_b 4.93797629 _cell_length_c 4.93797629 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCr4Pb _chemical_formula_sum 'Ti1 Cr4 Pb1' _cell_volume 85.13967795 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.36197380 4.36197380 2.62137924 1 Cr Cr1 1 4.36197380 2.62137924 4.36197380 1 Cr Cr2 1 2.62137924 4.36197380 4.36197380 1 Cr Cr3 1 2.62137924 2.62137924 2.62137924 1 Pb Pb4 1 5.23751478 5.23751478 5.23751478 1 Ti Ti5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr4PbTi
F-43m
216
cubic
-43m
9,031.217383
false
[CIF] data_KLaPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14966956 _cell_length_b 6.14966956 _cell_length_c 6.14966956 _cell_angle_alpha 129.85268509 _cell_angle_beta 129.85268509 _cell_angle_gamma 73.64238172 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaPb2 _chemical_formula_sum 'K1 La1 Pb2' _cell_volume 133.74239370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 -0.00000000 -0.00000000 4.92287055 1 Pb Pb2 1 0.00000000 2.60612560 2.46143528 1 Pb Pb3 1 2.60612560 -0.00000000 2.46143528 1 [/CIF]
KLaPb2
I4/mmm
139
tetragonal
4/mmm
7,355.256445
false
[CIF] data_In3Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.37297150 _cell_length_b 10.37297150 _cell_length_c 10.37297150 _cell_angle_alpha 154.10555590 _cell_angle_beta 154.10555590 _cell_angle_gamma 36.94619931 _symmetry_Int_Tables_number 1 _chemical_formula_structural In3Hg _chemical_formula_sum 'In6 Hg2' _cell_volume 212.56778707 _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 Hg Hg0 1 0.00000000 0.00000000 12.29684585 1 Hg Hg1 1 0.00000000 -0.00000000 7.38011109 1 In In2 1 0.00000000 2.32409973 -0.00000000 1 In In3 1 2.32409973 0.00000000 -0.00000000 1 In In4 1 2.32409973 0.00000000 4.91923924 1 In In5 1 -0.00000000 2.32409973 4.91923924 1 In In6 1 -0.00000000 0.00000000 17.21670136 1 In In7 1 0.00000000 -0.00000000 2.46025558 1 [/CIF]
Hg2In6
I4/mmm
139
tetragonal
4/mmm
8,515.559836
false
[CIF] data_Mg2VSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32633403 _cell_length_b 5.32633403 _cell_length_c 5.32633403 _cell_angle_alpha 134.42859929 _cell_angle_beta 134.42859929 _cell_angle_gamma 66.41933546 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2VSn _chemical_formula_sum 'Mg2 V1 Sn1' _cell_volume 75.85126865 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 2.06281193 0.00000000 2.22819703 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 -0.00000000 2.06281194 2.22819703 1 V V3 1 0.00000000 0.00000000 4.45639406 1 [/CIF]
Mg2SnV
I-4m2
119
tetragonal
-42m
4,778.2971
false
[CIF] data_Li2HfB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48800652 _cell_length_b 3.48800652 _cell_length_c 4.64726010 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2HfB _chemical_formula_sum 'Li2 Hf1 B1' _cell_volume 56.53944696 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 1.74400326 1.74400326 0.00000000 1 Li Li2 1 1.74400326 0.00000000 2.32363005 1 Li Li3 1 0.00000000 1.74400326 2.32363005 1 [/CIF]
BHfLi2
P4/mmm
123
tetragonal
4/mmm
5,967.3967
false
[CIF] data_Al2GeBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56171129 _cell_length_b 3.56171129 _cell_length_c 6.79051377 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2GeBi _chemical_formula_sum 'Al2 Ge1 Bi1' _cell_volume 86.14301343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.78085564 1.78085564 1.36525106 1 Al Al1 1 1.78085564 1.78085564 5.42526271 1 Bi Bi2 1 0.00000000 0.00000000 3.39525688 1 Ge Ge3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2BiGe
P4/mmm
123
tetragonal
4/mmm
6,468.88763
false
[CIF] data_LiCoW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15618570 _cell_length_b 4.15618570 _cell_length_c 4.15618570 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoW3 _chemical_formula_sum 'Li1 Co1 W3' _cell_volume 71.79345126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.07809285 2.07809285 2.07809285 1 W W1 1 0.00000000 2.07809285 0.00000000 1 W W2 1 0.00000000 0.00000000 2.07809285 1 W W3 1 2.07809285 0.00000000 0.00000000 1 Li Li4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CoLiW3
Pm-3m
221
cubic
m-3m
14,279.953982
false
[CIF] data_HfTiCdRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65265722 _cell_length_b 4.65265722 _cell_length_c 4.65265722 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiCdRe _chemical_formula_sum 'Hf1 Ti1 Cd1 Re1' _cell_volume 71.21773779 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.28992547 3.28992547 3.28992547 1 Hf Hf1 1 4.93488821 4.93488821 4.93488821 1 Re Re2 1 1.64496274 1.64496274 1.64496274 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdHfReTi
F-43m
216
cubic
-43m
12,240.510911
false
[CIF] data_ZnTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.13635413 _cell_length_b 6.90309987 _cell_length_c 2.70468944 _cell_angle_alpha 83.78807479 _cell_angle_beta 74.07778652 _cell_angle_gamma 22.13413869 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnTcOs _chemical_formula_sum 'Zn1 Tc1 Os1' _cell_volume 44.18850314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.42136951 2.30109837 0.04441506 1 Tc Tc1 1 1.42136951 2.30109837 8.96206892 1 Zn Zn2 1 1.42136951 2.30109837 4.50388177 1 [/CIF]
OsTcZn
Fmm2
42
orthorhombic
mm2
13,322.198263
false
[CIF] data_CdRe4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20878051 _cell_length_b 5.20878051 _cell_length_c 5.20878051 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdRe4W _chemical_formula_sum 'Cd1 Re4 W1' _cell_volume 99.92937565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 4.60846165 4.60846165 2.75786639 1 Re Re2 1 4.60846165 2.75786639 4.60846165 1 Re Re3 1 2.75786639 4.60846165 4.60846165 1 Re Re4 1 2.75786639 2.75786639 2.75786639 1 W W5 1 5.52474603 5.52474603 5.52474603 1 [/CIF]
CdRe4W
F-43m
216
cubic
-43m
17,299.741338
false
[CIF] data_LaZnBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.25778602 _cell_length_b 6.25778602 _cell_length_c 6.25778602 _cell_angle_alpha 147.54430818 _cell_angle_beta 140.34491520 _cell_angle_gamma 52.14198882 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZnBi _chemical_formula_sum 'La1 Zn1 Bi1' _cell_volume 83.46009719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 -0.00000000 0.00000000 11.04399962 1 La La1 1 -0.00000000 0.00000000 7.60143945 1 Zn Zn2 1 0.00000000 0.00000000 3.83879064 1 [/CIF]
BiLaZn
Imm2
44
orthorhombic
mm2
8,222.421793
false
[CIF] data_NaCdSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70510869 _cell_length_b 5.70510869 _cell_length_c 5.70510869 _cell_angle_alpha 142.37442351 _cell_angle_beta 142.37442351 _cell_angle_gamma 54.26519604 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCdSi _chemical_formula_sum 'Na1 Cd1 Si1' _cell_volume 68.74110228 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 -0.00000000 0.30261206 1 Na Na1 1 -0.00000000 0.00000000 3.35128026 1 Si Si2 1 0.00000000 0.00000000 6.50067036 1 [/CIF]
CdNaSi
I4mm
107
tetragonal
4mm
3,949.243291
false
[CIF] data_MgTaBeGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48381290 _cell_length_b 4.48381290 _cell_length_c 4.48381290 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTaBeGa _chemical_formula_sum 'Mg1 Ta1 Be1 Ga1' _cell_volume 63.74225886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 4.75580177 4.75580177 4.75580177 1 Mg Mg2 1 1.58526726 1.58526726 1.58526726 1 Ta Ta3 1 3.17053451 3.17053451 3.17053451 1 [/CIF]
BeGaMgTa
F-43m
216
cubic
-43m
7,398.126139
false
[CIF] data_MnReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07991517 _cell_length_b 4.07991517 _cell_length_c 4.07991517 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnReRu _chemical_formula_sum 'Mn1 Re1 Ru1' _cell_volume 48.02179622 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 2.88493568 2.88493568 2.88493568 1 Ru Ru2 1 1.44246784 1.44246784 1.44246784 1 [/CIF]
MnReRu
F-43m
216
cubic
-43m
11,833.40683
false
[CIF] data_InCu2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77903235 _cell_length_b 4.77903235 _cell_length_c 4.98324935 _cell_angle_alpha 99.92625284 _cell_angle_beta 99.92625284 _cell_angle_gamma 33.60590190 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCu2Re _chemical_formula_sum 'In1 Cu2 Re1' _cell_volume 61.96333698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58929079 0.00000000 3.48735626 1 Cu Cu1 1 6.66336211 -0.00000000 1.41443721 1 In In2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 4.12632645 0.00000000 2.45089674 1 [/CIF]
Cu2InRe
C2/m
12
monoclinic
2/m
11,472.994164
false
[CIF] data_BaAlCoNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88561650 _cell_length_b 4.88561650 _cell_length_c 4.88561650 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAlCoNi _chemical_formula_sum 'Ba1 Al1 Co1 Ni1' _cell_volume 82.45996085 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ba Ba1 1 1.72732628 1.72732628 1.72732628 1 Co Co2 1 5.18197884 5.18197884 5.18197884 1 Ni Ni3 1 3.45465256 3.45465256 3.45465256 1 [/CIF]
AlBaCoNi
F-43m
216
cubic
-43m
5,677.47424
false
[CIF] data_Hf5Zr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56519663 _cell_length_b 6.02761401 _cell_length_c 6.42529493 _cell_angle_alpha 105.41208422 _cell_angle_beta 90.00628699 _cell_angle_gamma 117.48900496 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf5Zr3 _chemical_formula_sum 'Hf5 Zr3' _cell_volume 182.41627028 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -2.76999550 5.34200629 0.00759663 1 Hf Hf1 1 2.78607955 -0.47412414 1.54297962 1 Hf Hf2 1 5.54761237 -0.95779397 3.05643694 1 Hf Hf3 1 0.93321003 1.93823032 2.29969722 1 Hf Hf4 1 3.70026563 1.47679855 3.81985232 1 Zr Zr5 1 -0.00218149 3.89614341 4.58588866 1 Zr Zr6 1 0.92229772 0.99211210 5.36054505 1 Zr Zr7 1 3.72229630 2.43654486 0.78224327 1 [/CIF]
Hf5Zr3
P1
1
triclinic
1
10,615.232591
false
[CIF] data_MnHg2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13317087 _cell_length_b 4.13317087 _cell_length_c 4.15106217 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnHg2Ir _chemical_formula_sum 'Mn1 Hg2 Ir1' _cell_volume 70.91301631 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.06658544 2.07553109 1 Hg Hg1 1 2.06658544 0.00000000 2.07553109 1 Ir Ir2 1 2.06658544 2.06658544 0.00000000 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hg2IrMn
P4/mmm
123
tetragonal
4/mmm
15,182.242311
false
[CIF] data_Tl2CoHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11036127 _cell_length_b 5.11036127 _cell_length_c 5.11036127 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2CoHg _chemical_formula_sum 'Tl2 Co1 Hg1' _cell_volume 94.37127269 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 1.80678555 1.80678555 1.80678555 1 Tl Tl2 1 3.61357111 3.61357111 3.61357111 1 Tl Tl3 1 5.42035666 5.42035667 5.42035667 1 [/CIF]
CoHgTl2
F-43m
216
cubic
-43m
11,759.100844
false
[CIF] data_MgSiTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61191129 _cell_length_b 5.61191129 _cell_length_c 4.36760157 _cell_angle_alpha 108.69465818 _cell_angle_beta 108.69465818 _cell_angle_gamma 89.38219605 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSiTe2 _chemical_formula_sum 'Mg1 Si1 Te2' _cell_volume 122.76996904 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Si Si1 1 3.98955684 -0.00000000 0.00000000 1 Te Te2 1 1.99477842 1.97338443 0.00000000 1 Te Te3 1 1.99477842 -1.97338443 0.00000000 1 [/CIF]
MgSiTe2
C2/m
12
monoclinic
2/m
4,160.350009
false
[CIF] data_Ca2FeRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82548937 _cell_length_b 5.82548937 _cell_length_c 5.82548937 _cell_angle_alpha 143.68398258 _cell_angle_beta 128.55331763 _cell_angle_gamma 64.59554396 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2FeRe _chemical_formula_sum 'Ca2 Fe1 Re1' _cell_volume 90.41204845 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.12342460 1 Ca Ca1 1 -0.00000000 2.52841461 2.24864655 1 Fe Fe2 1 -0.00000000 -0.00000000 4.38683458 1 Re Re3 1 1.81544743 -0.00000000 3.08946402 1 [/CIF]
Ca2FeRe
Imm2
44
orthorhombic
mm2
5,917.787598
false
[CIF] data_SrZnGaW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98013852 _cell_length_b 4.98013852 _cell_length_c 4.98013852 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZnGaW _chemical_formula_sum 'Sr1 Zn1 Ga1 W1' _cell_volume 87.33921224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.28223458 5.28223458 5.28223458 1 Sr Sr1 1 3.52148972 3.52148972 3.52148972 1 W W2 1 1.76074486 1.76074486 1.76074486 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GaSrWZn
F-43m
216
cubic
-43m
7,729.789716
false
[CIF] data_BaZnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86939091 _cell_length_b 4.86939091 _cell_length_c 4.86939091 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZnRh2 _chemical_formula_sum 'Ba1 Zn1 Rh2' _cell_volume 81.64111421 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 1.72158966 1.72158966 1.72158967 1 Rh Rh1 1 5.16476899 5.16476899 5.16476900 1 Rh Rh2 1 3.44317933 3.44317933 3.44317933 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaRh2Zn
F-43m
216
cubic
-43m
8,309.04998
false
[CIF] data_CoTcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05703139 _cell_length_b 4.05703139 _cell_length_c 4.05703139 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoTcRh _chemical_formula_sum 'Co1 Tc1 Rh1' _cell_volume 47.21827391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 1.43437721 1.43437721 1.43437720 1 Tc Tc2 1 2.86875441 2.86875441 2.86875441 1 [/CIF]
CoRhTc
F-43m
216
cubic
-43m
9,169.693187
false
[CIF] data_NaBeCoHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40707998 _cell_length_b 4.40707998 _cell_length_c 4.40707998 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaBeCoHg _chemical_formula_sum 'Na1 Be1 Co1 Hg1' _cell_volume 60.52541823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.67441421 4.67441421 4.67441421 1 Hg Hg2 1 1.55813807 1.55813807 1.55813807 1 Na Na3 1 3.11627614 3.11627614 3.11627614 1 [/CIF]
BeCoHgNa
F-43m
216
cubic
-43m
7,998.109033
false
[CIF] data_NbSe2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68328372 _cell_length_b 4.68328372 _cell_length_c 4.68328372 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSe2Cl _chemical_formula_sum 'Nb1 Se2 Cl1' _cell_volume 72.63340569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 4.96737251 4.96737251 4.96737251 1 Se Se2 1 3.31158168 3.31158168 3.31158168 1 Se Se3 1 1.65579084 1.65579084 1.65579084 1 [/CIF]
ClNbSe2
F-43m
216
cubic
-43m
6,544.906802
false
[CIF] data_YBePt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22281399 _cell_length_b 5.22281399 _cell_length_c 5.22281399 _cell_angle_alpha 140.00233463 _cell_angle_beta 131.17437993 _cell_angle_gamma 64.88581648 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBePt2 _chemical_formula_sum 'Y1 Be1 Pt2' _cell_volume 67.97973425 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.93133613 1 Pt Pt1 1 0.00000000 2.15863095 4.12396990 1 Pt Pt2 1 0.00000000 -0.00000000 2.09580174 1 Y Y3 1 0.00000000 2.15863095 0.07190436 1 [/CIF]
BePt2Y
Imm2
44
orthorhombic
mm2
11,922.463849
false
[CIF] data_MnBeAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10455269 _cell_length_b 4.10455269 _cell_length_c 2.91019152 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnBeAl2 _chemical_formula_sum 'Mn1 Be1 Al2' _cell_volume 49.02902321 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 2.05227635 0.00000000 1.45509576 1 Al Al1 1 0.00000000 2.05227635 1.45509576 1 Be Be2 1 0.00000000 0.00000000 0.00000000 1 Mn Mn3 1 2.05227635 2.05227635 0.00000000 1 [/CIF]
Al2BeMn
P4/mmm
123
tetragonal
4/mmm
3,993.545767
false
[CIF] data_LiPrSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.59759602 _cell_length_b 9.59759602 _cell_length_c 7.76434500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiPrSn _chemical_formula_sum 'Li8 Pr8 Sn8' _cell_volume 619.38457819 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 2.76495749 1.64512495 1 Li Li1 1 2.40427458 6.92928322 1.64512495 1 Li Li2 1 -2.40427458 6.92928322 1.64512495 1 Li Li3 1 4.79879801 5.54680448 5.52729745 1 Li Li4 1 2.39452343 1.38247874 5.52729745 1 Li Li5 1 7.20307259 1.38247874 5.52729745 1 Li Li6 1 -0.00000000 5.54117465 6.51933228 1 Li Li7 1 4.79879801 2.77058732 2.63715978 1 Pr Pr8 1 4.79879801 0.21389488 0.03406995 1 Pr Pr9 1 7.01295861 4.04893354 0.03406995 1 Pr Pr10 1 2.58463741 4.04893354 0.03406995 1 Pr Pr11 1 0.00000000 8.09786709 3.91624245 1 Pr Pr12 1 -2.21416060 4.26282843 3.91624245 1 Pr Pr13 1 2.21416060 4.26282843 3.91624245 1 Pr Pr14 1 0.00000000 0.00000000 7.74371514 1 Pr Pr15 1 0.00000000 0.00000000 3.86154264 1 Sn Sn16 1 -0.00000000 2.77666045 5.98769205 1 Sn Sn17 1 2.39413952 6.92343174 5.98769205 1 Sn Sn18 1 -2.39413952 6.92343174 5.98769205 1 Sn Sn19 1 4.79879801 5.53510152 2.10551955 1 Sn Sn20 1 2.40465849 1.38833023 2.10551955 1 Sn Sn21 1 7.19293753 1.38833023 2.10551955 1 Sn Sn22 1 -0.00000000 5.54117465 1.78320606 1 Sn Sn23 1 4.79879801 2.77058732 5.66537856 1 [/CIF]
Li8Pr8Sn8
P6_3mc
186
hexagonal
6mm
5,717.04323
false
[CIF] data_RbMg2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49886538 _cell_length_b 5.49886538 _cell_length_c 5.49886538 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMg2V _chemical_formula_sum 'Rb1 Mg2 V1' _cell_volume 117.57209733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.83242750 5.83242750 5.83242750 1 Mg Mg1 1 1.94414250 1.94414250 1.94414250 1 Rb Rb2 1 3.88828500 3.88828500 3.88828500 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mg2RbV
Fm-3m
225
cubic
m-3m
2,613.135112
false
[CIF] data_La2GaSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36697402 _cell_length_b 4.36697402 _cell_length_c 6.19967698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2GaSe _chemical_formula_sum 'La2 Ga1 Se1' _cell_volume 118.23070455 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 2.18348701 2.18348701 0.00000000 1 La La2 1 0.00000000 0.00000000 3.09983849 1 Se Se3 1 2.18348701 2.18348701 3.09983849 1 [/CIF]
GaLa2Se
P4/mmm
123
tetragonal
4/mmm
5,990.359724
false
[CIF] data_MnNiIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26717210 _cell_length_b 4.26717210 _cell_length_c 4.26717210 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNiIr2 _chemical_formula_sum 'Mn1 Ni1 Ir2' _cell_volume 54.94212837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.01734633 3.01734633 3.01734633 1 Ir Ir1 1 4.52601950 4.52601950 4.52601949 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 1.50867317 1.50867317 1.50867317 1 [/CIF]
Ir2MnNi
F-43m
216
cubic
-43m
15,053.241541
false
[CIF] data_NaNbFeCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41263838 _cell_length_b 4.41263838 _cell_length_c 4.41263838 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaNbFeCu _chemical_formula_sum 'Na1 Nb1 Fe1 Cu1' _cell_volume 60.75471889 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 4.68030978 4.68030978 4.68030978 1 Fe Fe1 1 3.12020652 3.12020652 3.12020652 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 1.56010326 1.56010326 1.56010326 1 [/CIF]
CuFeNaNb
F-43m
216
cubic
-43m
6,430.833858
false
[CIF] data_ScCd2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12772058 _cell_length_b 3.12772058 _cell_length_c 7.66218181 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCd2Co _chemical_formula_sum 'Sc1 Cd2 Co1' _cell_volume 74.95633582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.56386029 1.56386029 0.00102512 1 Cd Cd1 1 0.00000000 0.00000000 2.23957506 1 Co Co2 1 1.56386029 1.56386029 3.92257590 1 Sc Sc3 1 0.00000000 0.00000000 5.33009663 1 [/CIF]
Cd2CoSc
P4mm
99
tetragonal
4mm
7,282.074675
false
[CIF] data_BaCa2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95865377 _cell_length_b 6.95865377 _cell_length_c 6.09033282 _cell_angle_alpha 115.33008291 _cell_angle_beta 115.33008291 _cell_angle_gamma 35.77654992 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCa2Cr _chemical_formula_sum 'Ba1 Ca2 Cr1' _cell_volume 154.00721166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.89759657 -0.00000000 3.90834814 1 Ca Ca1 1 0.04731829 -0.00000000 0.04642943 1 Ca Ca2 1 9.66862038 0.00000000 1.59208303 1 Cr Cr3 1 5.14621820 -0.00000000 2.61339904 1 [/CIF]
BaCa2Cr
Cm
8
monoclinic
m
2,905.581942
false
[CIF] data_NbCrHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86348275 _cell_length_b 2.86348275 _cell_length_c 8.63428219 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCrHg2 _chemical_formula_sum 'Nb1 Cr1 Hg2' _cell_volume 70.79708572 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.43174138 1.43174138 2.03199845 1 Hg Hg2 1 1.43174138 1.43174138 6.60228374 1 Nb Nb3 1 0.00000000 0.00000000 4.31714110 1 [/CIF]
CrHg2Nb
P4/mmm
123
tetragonal
4/mmm
12,808.313823
false
[CIF] data_Al2TePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12082950 _cell_length_b 5.12082950 _cell_length_c 5.12082950 _cell_angle_alpha 136.46812861 _cell_angle_beta 119.89136465 _cell_angle_gamma 77.09422089 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2TePt _chemical_formula_sum 'Al2 Te1 Pt1' _cell_volume 78.01561739 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 -0.00000000 2.56461786 1.77003404 1 Al Al1 1 1.89888425 0.00000000 2.23494644 1 Pt Pt2 1 0.00000000 -0.00000000 4.00498048 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2PtTe
Immm
71
orthorhombic
mmm
8,016.82031
false
[CIF] data_Ge4W5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84273917 _cell_length_b 6.84273917 _cell_length_c 6.84273917 _cell_angle_alpha 93.44176190 _cell_angle_beta 93.44176190 _cell_angle_gamma 151.63417197 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge4W5 _chemical_formula_sum 'Ge4 W5' _cell_volume 147.58105272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.39723905 -0.00000000 1 Ge Ge1 1 -0.00000000 2.98488273 -0.00000000 1 Ge Ge2 1 2.98488273 -0.00000000 -0.00000000 1 Ge Ge3 1 6.39723905 0.00000000 0.00000000 1 W W4 1 0.00000000 0.00000000 0.00000000 1 W W5 1 -1.55158847 1.55158847 1.67659618 1 W W6 1 1.55158847 -1.55158847 1.67659618 1 W W7 1 3.13947242 3.13947242 -0.00000000 1 W W8 1 1.55158847 1.55158847 1.67659618 1 [/CIF]
Ge4W5
I4/mmm
139
tetragonal
4/mmm
13,611.867542
false
[CIF] data_LiHo2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91288033 _cell_length_b 4.91288033 _cell_length_c 4.91288033 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHo2Tc _chemical_formula_sum 'Li1 Ho2 Tc1' _cell_volume 83.84816452 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ho Ho1 1 5.21089650 5.21089650 5.21089650 1 Ho Ho2 1 1.73696550 1.73696550 1.73696550 1 Tc Tc3 1 3.47393100 3.47393100 3.47393100 1 [/CIF]
Ho2LiTc
Fm-3m
225
cubic
m-3m
8,628.810113
false
[CIF] data_Mg4BeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34974633 _cell_length_b 5.34974633 _cell_length_c 5.34974633 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg4BeRh _chemical_formula_sum 'Mg4 Be1 Rh1' _cell_volume 108.26412530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 4.72603811 4.72603811 2.83964571 1 Mg Mg2 1 4.72603811 2.83964571 4.72603811 1 Mg Mg3 1 2.83964571 4.72603811 4.72603811 1 Mg Mg4 1 2.83964571 2.83964571 2.83964571 1 Rh Rh5 1 5.67426287 5.67426287 5.67426287 1 [/CIF]
BeMg4Rh
F-43m
216
cubic
-43m
3,207.72269
false
[CIF] data_BaCr2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17351909 _cell_length_b 5.17351909 _cell_length_c 5.17351909 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCr2Cu _chemical_formula_sum 'Ba1 Cr2 Cu1' _cell_volume 97.91363404 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 1.82911521 1.82911521 1.82911522 1 Cr Cr1 1 5.48734565 5.48734565 5.48734565 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 3.65823043 3.65823043 3.65823043 1 [/CIF]
BaCr2Cu
F-43m
216
cubic
-43m
5,170.276638
false
[CIF] data_PrReRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64206142 _cell_length_b 4.64206142 _cell_length_c 4.64206142 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrReRu2 _chemical_formula_sum 'Pr1 Re1 Ru2' _cell_volume 70.73227889 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 3.28243311 3.28243311 3.28243311 1 Ru Ru2 1 4.92364967 4.92364967 4.92364967 1 Ru Ru3 1 1.64121656 1.64121656 1.64121656 1 [/CIF]
PrReRu2
Fm-3m
225
cubic
m-3m
12,424.992328
false
[CIF] data_LiTaGaRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35362590 _cell_length_b 4.35362590 _cell_length_c 4.35362590 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTaGaRu _chemical_formula_sum 'Li1 Ta1 Ga1 Ru1' _cell_volume 58.34965974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.61771760 4.61771760 4.61771760 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 3.07847840 3.07847840 3.07847840 1 Ta Ta3 1 1.53923920 1.53923920 1.53923920 1 [/CIF]
GaLiRuTa
F-43m
216
cubic
-43m
10,207.519236
false
[CIF] data_Na2PdCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26826642 _cell_length_b 3.26826642 _cell_length_c 7.54971572 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2PdCl _chemical_formula_sum 'Na2 Pd1 Cl1' _cell_volume 80.64278215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Na Na1 1 1.63413321 1.63413321 1.71850525 1 Na Na2 1 1.63413321 1.63413321 5.83121047 1 Pd Pd3 1 0.00000000 0.00000000 3.77485786 1 [/CIF]
ClNa2Pd
P4/mmm
123
tetragonal
4/mmm
3,868.126455
false
[CIF] data_SiNiTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70519679 _cell_length_b 6.70519679 _cell_length_c 6.70519679 _cell_angle_alpha 33.38425439 _cell_angle_beta 33.38425439 _cell_angle_gamma 33.38425439 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiNiTe2 _chemical_formula_sum 'Si1 Ni1 Te2' _cell_volume 81.27862645 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 -0.00000000 0.00000000 9.48850184 1 Si Si1 1 -0.00000000 0.00000000 -0.00000000 1 Te Te2 1 0.00000000 0.00000000 4.61100275 1 Te Te3 1 -0.00000000 -0.00000000 14.36600093 1 [/CIF]
NiSiTe2
R-3m
166
trigonal
-3m
6,986.699312
false
[CIF] data_Ca(IO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.25692600 _cell_length_b 11.46479900 _cell_length_c 8.82961583 _cell_angle_alpha 90.00000000 _cell_angle_beta 126.31396330 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(IO3)2 _chemical_formula_sum 'Ca4 I8 O24' _cell_volume 591.94257519 _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 Ca Ca0 1 0.40602966 10.31500577 7.09297760 1 Ca Ca1 1 1.62191334 1.14979323 0.02178540 1 Ca Ca2 1 3.02052116 6.88219273 3.53559610 1 Ca Ca3 1 -0.99257816 4.58260627 3.57916690 1 I I4 1 2.02687358 9.01126323 0.40272404 1 I I5 1 0.00106942 2.45353577 6.71203896 1 I I6 1 -0.58761792 8.18593527 3.96010554 1 I I7 1 2.61556092 3.27886373 3.15465746 1 I I8 1 -3.31188044 4.86892816 6.85210729 1 I I9 1 2.72533194 10.60132766 3.82003721 1 I I10 1 5.33982344 6.59587084 0.26265571 1 I I11 1 -0.69738894 0.86347134 3.29472579 1 O O12 1 3.55296100 0.44823925 4.79028455 1 O O13 1 3.57601634 9.09786832 4.43303096 1 O O14 1 -0.88820807 8.63806109 5.71693974 1 O O15 1 -4.13950950 6.18063875 5.88185995 1 O O16 1 1.08329769 10.39670393 4.66142908 1 O O17 1 0.74674105 6.97527543 4.23947383 1 O O18 1 1.28194632 1.16392932 6.92936651 1 O O19 1 0.30165957 2.90566159 4.95520476 1 O O20 1 -1.86849482 6.89632882 3.74277799 1 O O21 1 2.91615107 2.82673791 1.39782326 1 O O22 1 3.69778919 6.80049457 1.10404758 1 O O23 1 6.19050784 8.09933018 0.87564946 1 O O24 1 6.16745250 5.28416025 1.23290305 1 O O25 1 3.36123255 10.22192307 0.68209233 1 O O26 1 3.89643782 4.56847018 3.37198501 1 O O27 1 -1.52501800 11.01655975 2.32447845 1 O O28 1 1.72628343 8.55913741 2.15955824 1 O O29 1 -1.54807334 2.36693068 2.68173204 1 O O30 1 1.28120195 4.48952357 2.87528917 1 O O31 1 0.94464531 1.06809507 2.45333392 1 O O32 1 -1.66984619 4.66430443 6.01071542 1 O O33 1 -4.16256484 3.36546882 6.23911354 1 O O34 1 -1.33328955 1.24287593 6.43267067 1 O O35 1 0.74599668 10.30086968 0.18539649 1 [/CIF]
Ca4I8O24
P2_1/c
14
monoclinic
2/m
4,374.860296
false
[CIF] data_Al3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57513022 _cell_length_b 5.57513022 _cell_length_c 9.08267552 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3W _chemical_formula_sum 'Al12 W4' _cell_volume 244.48626308 _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 Al Al0 1 -1.39378256 2.41410220 4.54133776 1 Al Al1 1 -1.39378256 2.41410220 0.00000000 1 Al Al2 1 1.39378256 2.41410220 4.54133776 1 Al Al3 1 2.78756511 0.00000000 4.54133776 1 Al Al4 1 2.78756511 0.00000000 0.00000000 1 Al Al5 1 1.39378256 2.41410220 0.00000000 1 Al Al6 1 1.39944955 4.02677551 6.81200664 1 Al Al7 1 1.38811556 0.80142889 2.27066888 1 Al Al8 1 -1.39944955 4.02677551 6.81200664 1 Al Al9 1 0.00000000 1.60285779 6.81200664 1 Al Al10 1 2.78756511 3.22534661 2.27066888 1 Al Al11 1 4.18701466 0.80142889 2.27066888 1 W W12 1 0.00000000 0.00000000 4.54133776 1 W W13 1 0.00000000 0.00000000 0.00000000 1 W W14 1 2.78756511 1.60940147 6.81200664 1 W W15 1 0.00000000 3.21880293 2.27066888 1 [/CIF]
Al12W4
P6_3/mmc
194
hexagonal
6/mmm
7,193.61805
false
[CIF] data_Ta7Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46591417 _cell_length_b 5.46591417 _cell_length_c 6.60057421 _cell_angle_alpha 107.51236002 _cell_angle_beta 107.51236002 _cell_angle_gamma 50.46951025 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta7Mo _chemical_formula_sum 'Ta7 Mo1' _cell_volume 143.43543065 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 0.46913952 -0.00000000 5.44050202 1 Ta Ta2 1 3.27130943 0.00000000 4.70101159 1 Ta Ta3 1 6.07222046 -0.00000000 3.92139902 1 Ta Ta4 1 -1.09786525 0.00000000 3.11232820 1 Ta Ta5 1 1.62063783 0.00000000 2.30325739 1 Ta Ta6 1 4.42154886 0.00000000 1.52364482 1 Ta Ta7 1 7.22371878 0.00000000 0.78415439 1 [/CIF]
MoTa7
C2/m
12
monoclinic
2/m
15,774.641488
false
[CIF] data_AlPtPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78834755 _cell_length_b 4.08797154 _cell_length_c 6.14697452 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.41307451 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPtPb2 _chemical_formula_sum 'Al1 Pt1 Pb2' _cell_volume 93.91425774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 1.85925996 2.04398577 1.58272589 1 Pb Pb2 1 0.92374323 2.04398577 4.48147879 1 Pt Pt3 1 -0.50267218 0.00000000 3.03210234 1 [/CIF]
AlPb2Pt
P2/m
10
monoclinic
2/m
11,253.625561
false
[CIF] data_K2YCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.96605864 _cell_length_b 5.96605864 _cell_length_c 5.96605864 _cell_angle_alpha 120.79081250 _cell_angle_beta 120.79081250 _cell_angle_gamma 88.63564454 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2YCd _chemical_formula_sum 'K2 Y1 Cd1' _cell_volume 148.31720609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 -0.00000000 2.94730204 2.13428425 1 K K1 1 0.00000000 0.00000000 0.00000000 1 K K2 1 2.94730204 -0.00000000 2.13428425 1 Y Y3 1 0.00000000 0.00000000 4.26856850 1 [/CIF]
CdK2Y
I-4m2
119
tetragonal
-42m
3,129.394192
false
[CIF] data_BeMoPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92857949 _cell_length_b 3.92857949 _cell_length_c 3.92857949 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeMoPd _chemical_formula_sum 'Be1 Mo1 Pd1' _cell_volume 42.87376648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 4.16688780 4.16688780 4.16688780 1 Pd Pd2 1 1.38896260 1.38896260 1.38896260 1 [/CIF]
BeMoPd
F-43m
216
cubic
-43m
8,187.407018
false
[CIF] data_Gd3Th _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05329951 _cell_length_b 5.05329951 _cell_length_c 5.05329951 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3Th _chemical_formula_sum 'Gd3 Th1' _cell_volume 129.04022723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 2.52664976 2.52664976 0.00000000 1 Gd Gd1 1 2.52664976 0.00000000 2.52664976 1 Gd Gd2 1 0.00000000 2.52664976 2.52664976 1 Th Th3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Gd3Th
Pm-3m
221
cubic
m-3m
9,056.614308
false
[CIF] data_NiHgAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97972702 _cell_length_b 2.97972702 _cell_length_c 7.72586331 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiHgAu2 _chemical_formula_sum 'Ni1 Hg1 Au2' _cell_volume 68.59618736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.48986351 1.48986351 7.50926232 1 Au Au1 1 0.00000000 0.00000000 1.85573614 1 Hg Hg2 1 1.48986351 1.48986351 4.09643861 1 Ni Ni3 1 0.00000000 0.00000000 5.85322120 1 [/CIF]
Au2HgNi
P4mm
99
tetragonal
4mm
15,813.359423
false
[CIF] data_MnInPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.30916595 _cell_length_b 6.30916595 _cell_length_c 5.50981580 _cell_angle_alpha 111.50180318 _cell_angle_beta 111.50180318 _cell_angle_gamma 30.92268878 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnInPb2 _chemical_formula_sum 'Mn1 In1 Pb2' _cell_volume 104.23711060 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.66761400 -0.00000000 2.44675046 1 Mn Mn1 1 8.69967915 0.00000000 1.26002465 1 Pb Pb2 1 0.31448292 -0.00000000 0.18866609 1 Pb Pb3 1 1.41772827 -0.00000000 3.74832094 1 [/CIF]
InMnPb2
Cm
8
monoclinic
m
9,305.84058
false
[CIF] data_NaLaInRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06699911 _cell_length_b 5.06699911 _cell_length_c 5.06699911 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLaInRu _chemical_formula_sum 'Na1 La1 In1 Ru1' _cell_volume 91.98933638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.58290943 3.58290943 3.58290943 1 La La1 1 1.79145471 1.79145472 1.79145472 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 5.37436415 5.37436414 5.37436415 1 [/CIF]
InLaNaRu
F-43m
216
cubic
-43m
6,819.527699
false
[CIF] data_Ca2SiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44289728 _cell_length_b 3.44289728 _cell_length_c 8.38628802 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2SiMo _chemical_formula_sum 'Ca2 Si1 Mo1' _cell_volume 99.40721430 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 1.72144864 1.72144864 7.77638801 1 Ca Ca1 1 0.00000000 0.00000000 2.67896080 1 Mo Mo2 1 1.72144864 1.72144864 4.89690067 1 Si Si3 1 0.00000000 0.00000000 5.61347049 1 [/CIF]
Ca2MoSi
P4mm
99
tetragonal
4mm
3,411.066066
false
[CIF] data_NaSrInHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38703931 _cell_length_b 5.38703931 _cell_length_c 5.38703931 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSrInHg _chemical_formula_sum 'Na1 Sr1 In1 Hg1' _cell_volume 110.54406668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 3.80921203 3.80921203 3.80921203 1 In In1 1 1.90460601 1.90460602 1.90460602 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Sr Sr3 1 5.71381805 5.71381805 5.71381805 1 [/CIF]
HgInNaSr
F-43m
216
cubic
-43m
6,399.431197
false
[CIF] data_HfCoSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68418307 _cell_length_b 5.68418307 _cell_length_c 5.68418307 _cell_angle_alpha 146.98718709 _cell_angle_beta 146.98718709 _cell_angle_gamma 47.38275418 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCoSb _chemical_formula_sum 'Hf1 Co1 Sb1' _cell_volume 54.30498942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.36415445 1 Hf Hf1 1 0.00000000 -0.00000000 3.71023697 1 Sb Sb2 1 0.00000000 0.00000000 6.74615898 1 [/CIF]
CoHfSb
I4mm
107
tetragonal
4mm
10,983.111013
false
[CIF] data_Fe2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.63338896 _cell_length_b 2.63338896 _cell_length_c 9.18391501 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2C _chemical_formula_sum 'Fe4 C2' _cell_volume 55.15545959 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 0.00000000 6.88793626 1 C C1 1 0.00000000 0.00000000 2.29597875 1 Fe Fe2 1 -0.00000000 1.52038782 8.14197974 1 Fe Fe3 1 1.31669448 0.76019391 3.55002223 1 Fe Fe4 1 1.31669448 0.76019391 1.04193527 1 Fe Fe5 1 -0.00000000 1.52038782 5.63389278 1 [/CIF]
C2Fe4
P6_3/mmc
194
hexagonal
6/mmm
7,448.395739
false
[CIF] data_MnSbTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79848951 _cell_length_b 3.79848951 _cell_length_c 5.89705456 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSbTe _chemical_formula_sum 'Mn1 Sb1 Te1' _cell_volume 73.68645113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 5.88215135 1 Sb Sb1 1 0.00000000 2.19305894 1.53922312 1 Te Te2 1 1.89924476 1.09652947 4.37273466 1 [/CIF]
MnSbTe
P3m1
156
trigonal
3m
6,857.417925
false
[CIF] data_Ba2HfPa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85533064 _cell_length_b 5.85533064 _cell_length_c 5.85533064 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2HfPa _chemical_formula_sum 'Ba2 Hf1 Pa1' _cell_volume 141.95126707 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.07017200 2.07017200 2.07017200 1 Ba Ba1 1 6.21051600 6.21051600 6.21051600 1 Hf Hf2 1 0.00000000 0.00000000 0.00000000 1 Pa Pa3 1 4.14034400 4.14034400 4.14034400 1 [/CIF]
Ba2HfPa
Fm-3m
225
cubic
m-3m
8,003.503193
false
[CIF] data_U2NiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.68695318 _cell_length_b 8.68695318 _cell_length_c 8.68695318 _cell_angle_alpha 122.34140311 _cell_angle_beta 122.34140311 _cell_angle_gamma 85.99026155 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2NiO4 _chemical_formula_sum 'U4 Ni2 O8' _cell_volume 445.94552747 _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 Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 -0.00000000 4.18886372 3.17686942 1 O O2 1 1.93317016 0.00000000 7.83025370 1 O O3 1 2.25569356 4.18886372 1.47651487 1 O O4 1 0.00000000 1.93317016 4.87722396 1 O O5 1 4.18886372 1.93317016 4.65338428 1 O O6 1 4.18886372 2.25569356 -1.47651487 1 O O7 1 4.18886372 -1.93317016 4.65338428 1 O O8 1 6.12203387 0.00000000 1.70035455 1 O O9 1 2.25569356 0.00000000 1.70035455 1 U U10 1 0.00000000 2.09443186 7.94217354 1 U U11 1 4.18886372 2.09443186 1.58843471 1 U U12 1 2.09443186 4.18886372 -1.58843471 1 U U13 1 2.09443186 0.00000000 4.76530412 1 [/CIF]
Ni2O8U4
I4_1/amd
141
tetragonal
4/mmm
4,459.045984
false
[CIF] data_MnAlAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90216964 _cell_length_b 4.90216964 _cell_length_c 4.90216964 _cell_angle_alpha 146.70494301 _cell_angle_beta 133.01778469 _cell_angle_gamma 58.79644613 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAlAg _chemical_formula_sum 'Mn1 Al1 Ag1' _cell_volume 46.88146467 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.53228589 1 Al Al1 1 0.00000000 -0.00000000 2.76658977 1 Mn Mn2 1 -0.00000000 0.00000000 5.78477438 1 [/CIF]
AgAlMn
Imm2
44
orthorhombic
mm2
6,722.27353
false
[CIF] data_AlVCuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24164181 _cell_length_b 4.24164181 _cell_length_c 4.24164181 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlVCuRh _chemical_formula_sum 'Al1 V1 Cu1 Rh1' _cell_volume 53.96186824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 2.99929369 2.99929369 2.99929369 1 Rh Rh2 1 1.49964685 1.49964685 1.49964685 1 V V3 1 4.49894054 4.49894054 4.49894054 1 [/CIF]
AlCuRhV
F-43m
216
cubic
-43m
7,520.00406
false
[CIF] data_CaSiW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27231371 _cell_length_b 3.27231371 _cell_length_c 7.03403975 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSiW2 _chemical_formula_sum 'Ca1 Si1 W2' _cell_volume 75.32075802 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 1.63615686 1.63615686 3.57884163 1 Si Si1 1 0.00000000 0.00000000 5.66863219 1 W W2 1 1.63615686 1.63615686 7.00838119 1 W W3 1 0.00000000 0.00000000 1.32924437 1 [/CIF]
CaSiW2
P4mm
99
tetragonal
4mm
9,608.707848
false
[CIF] data_Cu3Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15660448 _cell_length_b 5.15660448 _cell_length_c 5.15660448 _cell_angle_alpha 147.47319570 _cell_angle_beta 62.99479323 _cell_angle_gamma 127.65688526 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3Hg _chemical_formula_sum 'Cu3 Hg1' _cell_volume 57.76549559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 2.29451816 2.15146669 1 Cu Cu1 1 1.44412551 2.10233235 -0.12290726 1 Cu Cu2 1 0.00000000 0.00000000 3.90052944 1 Hg Hg3 1 1.44412551 -0.00000000 1.65217279 1 [/CIF]
Cu3Hg
Imm2
44
orthorhombic
mm2
11,246.322244
false
[CIF] data_ZnSnIr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25799516 _cell_length_b 5.25799516 _cell_length_c 5.25799516 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSnIr4 _chemical_formula_sum 'Zn1 Sn1 Ir4' _cell_volume 102.78874110 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.64868610 4.64868610 2.78724196 1 Ir Ir1 1 4.64868610 2.78724196 4.64868610 1 Ir Ir2 1 2.78724196 4.64868610 4.64868610 1 Ir Ir3 1 2.78724196 2.78724196 2.78724196 1 Sn Sn4 1 5.57694605 5.57694605 5.57694605 1 Zn Zn5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ir4SnZn
F-43m
216
cubic
-43m
15,394.915541
false
[CIF] data_BPb2Br5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.17834964 _cell_length_b 9.17834964 _cell_length_c 7.82545511 _cell_angle_alpha 95.40520285 _cell_angle_beta 95.40520285 _cell_angle_gamma 45.61661120 _symmetry_Int_Tables_number 1 _chemical_formula_structural BPb2Br5 _chemical_formula_sum 'B2 Pb4 Br10' _cell_volume 468.67110642 _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 3.83049483 -1.77899002 3.89224435 1 B B1 1 4.23033333 1.77899002 0.00000000 1 Br Br2 1 7.86090890 0.48197166 5.83836653 1 Br Br3 1 8.26074740 -0.48197166 1.94612218 1 Br Br4 1 11.96759200 -0.51523209 2.38731407 1 Br Br5 1 4.55390281 -0.51523209 1.50493028 1 Br Br6 1 4.15406431 0.51523209 5.39717464 1 Br Br7 1 11.56775350 0.51523209 6.27955842 1 Br Br8 1 9.68223413 2.66423047 3.34974497 1 Br Br9 1 6.83926068 2.66423047 0.54249938 1 Br Br10 1 6.43942218 -2.66423047 4.43474374 1 Br Br11 1 9.28239563 -2.66423047 7.24198932 1 Pb Pb12 1 10.21770395 1.63464505 0.51640827 1 Pb Pb13 1 6.30379085 1.63464505 3.37583608 1 Pb Pb14 1 5.90395235 -1.63464505 7.26808044 1 Pb Pb15 1 9.81786545 -1.63464505 4.40865262 1 [/CIF]
B2Br10Pb4
C2/c
15
monoclinic
2/m
5,844.17527
false
[CIF] data_VGa2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55495012 _cell_length_b 4.55495012 _cell_length_c 2.79768737 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 115.45711103 _symmetry_Int_Tables_number 1 _chemical_formula_structural VGa2B _chemical_formula_sum 'V1 Ga2 B1' _cell_volume 52.40944898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 1.21601457 1.92566903 1.39884368 1 Ga Ga2 1 1.21601457 -1.92566903 1.39884368 1 V V3 1 2.43202914 -0.00000000 0.00000000 1 [/CIF]
BGa2V
Cmmm
65
orthorhombic
mmm
6,374.765923
false
[CIF] data_CdMoO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12476021 _cell_length_b 4.12476021 _cell_length_c 4.12476021 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdMoO3 _chemical_formula_sum 'Cd1 Mo1 O3' _cell_volume 70.17721331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 2.06238010 2.06238010 2.06238010 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.00000000 2.06238010 2.06238010 1 O O3 1 2.06238010 0.00000000 2.06238010 1 O O4 1 2.06238010 2.06238010 0.00000000 1 [/CIF]
CdMoO3
Pm-3m
221
cubic
m-3m
6,066.229364
false
[CIF] data_CaTiTlIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84693631 _cell_length_b 4.84693631 _cell_length_c 4.84693631 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTiTlIr _chemical_formula_sum 'Ca1 Ti1 Tl1 Ir1' _cell_volume 80.51688044 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 5.14095230 5.14095230 5.14095230 1 Ti Ti2 1 3.42730153 3.42730153 3.42730153 1 Tl Tl3 1 1.71365076 1.71365076 1.71365076 1 [/CIF]
CaIrTiTl
F-43m
216
cubic
-43m
9,993.015077
false
[CIF] data_SrMn2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23825459 _cell_length_b 3.23825459 _cell_length_c 7.41762784 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMn2Ir _chemical_formula_sum 'Sr1 Mn2 Ir1' _cell_volume 77.78341733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61912729 1.61912729 6.09075278 1 Mn Mn1 1 0.00000000 0.00000000 7.27009582 1 Mn Mn2 1 1.61912729 1.61912729 1.32560197 1 Sr Sr3 1 0.00000000 0.00000000 3.85761895 1 [/CIF]
IrMn2Sr
P4mm
99
tetragonal
4mm
8,319.688603
false
[CIF] data_InReIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09534523 _cell_length_b 4.09534523 _cell_length_c 3.83572449 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InReIr2 _chemical_formula_sum 'In1 Re1 Ir2' _cell_volume 64.33220558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 0.00000000 2.04767262 1.91786225 1 Ir Ir2 1 2.04767262 0.00000000 1.91786225 1 Re Re3 1 2.04767262 2.04767262 0.00000000 1 [/CIF]
InIr2Re
P4/mmm
123
tetragonal
4/mmm
17,693.026965
false
[CIF] data_TaNb2Zn2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28303431 _cell_length_b 5.97531417 _cell_length_c 10.13288000 _cell_angle_alpha 103.47572470 _cell_angle_beta 91.81457417 _cell_angle_gamma 91.92598115 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNb2Zn2O8 _chemical_formula_sum 'Ta2 Nb4 Zn4 O16' _cell_volume 310.63358564 _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 Ta Ta0 1 3.54788177 1.53454498 9.79981720 1 Ta Ta1 1 1.21347425 2.06397017 0.04595188 1 Nb Nb2 1 3.60965934 0.85755322 2.38203151 1 Nb Nb3 1 3.59349775 -1.77819935 7.55247876 1 Nb Nb4 1 1.15169668 2.74096193 7.46373756 1 Nb Nb5 1 1.16785827 5.37671450 2.29329032 1 Zn Zn6 1 3.85225239 1.21375169 5.53134736 1 Zn Zn7 1 3.57652498 4.08015189 4.32673878 1 Zn Zn8 1 0.90910364 2.38476346 4.31442172 1 Zn Zn9 1 1.18483105 -0.48163674 5.51903030 1 O O10 1 0.26179061 0.86849950 1.28129275 1 O O11 1 1.82283075 -1.54542305 8.71182752 1 O O12 1 4.49956541 2.73001566 8.56447633 1 O O13 1 2.93852527 5.14393821 1.13394156 1 O O14 1 2.95858690 2.37926471 1.07810305 1 O O15 1 4.47674427 -0.17474406 8.82130292 1 O O16 1 1.80276913 1.21925045 8.76766603 1 O O17 1 0.28461176 3.77325921 1.02446616 1 O O18 1 1.98575976 0.89804966 3.60299195 1 O O19 1 0.02491806 4.03288428 6.38161508 1 O O20 1 1.64138262 4.13288026 3.77624864 1 O O21 1 0.47581945 1.29431904 6.04390579 1 O O22 1 3.11997340 -0.53436511 6.06952044 1 O O23 1 4.28553658 2.30419612 3.80186329 1 O O24 1 4.73643797 -0.43436913 3.46415400 1 O O25 1 2.77559626 2.70046549 6.24277713 1 [/CIF]
Nb4O16Ta2Zn4
P-1
2
triclinic
-1
6,687.580076
false
[CIF] data_Be2GeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31638778 _cell_length_b 6.31638778 _cell_length_c 3.59351621 _cell_angle_alpha 93.09029900 _cell_angle_beta 93.09029900 _cell_angle_gamma 28.68045605 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2GeBr _chemical_formula_sum 'Be2 Ge1 Br1' _cell_volume 68.69996508 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 11.22163092 -0.00000000 0.42695324 1 Be Be1 1 8.96821434 -0.00000000 1.08726412 1 Br Br2 1 6.65436844 -0.00000000 0.99330880 1 Ge Ge3 1 3.45376379 -0.00000000 2.87439701 1 [/CIF]
Be2BrGe
Cm
8
monoclinic
m
4,122.788587
false
[CIF] data_VMo4Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25251204 _cell_length_b 5.25251204 _cell_length_c 5.25251204 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMo4Cl _chemical_formula_sum 'V1 Mo4 Cl1' _cell_volume 102.46750729 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 4.64606832 4.64606832 2.78210544 1 Mo Mo2 1 4.64606832 2.78210544 4.64606832 1 Mo Mo3 1 2.78210544 4.64606832 4.64606832 1 Mo Mo4 1 2.78210544 2.78210544 2.78210544 1 V V5 1 5.57113032 5.57113032 5.57113032 1 [/CIF]
ClMo4V
F-43m
216
cubic
-43m
7,620.393805
false
[CIF] data_CaYB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84247845 _cell_length_b 6.84247845 _cell_length_c 6.84247845 _cell_angle_alpha 152.03300402 _cell_angle_beta 152.03300402 _cell_angle_gamma 39.96510756 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYB _chemical_formula_sum 'Ca1 Y1 B1' _cell_volume 70.32028274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.14939736 1 Ca Ca1 1 -0.00000000 0.00000000 4.81467405 1 Y Y2 1 0.00000000 0.00000000 7.89700621 1 [/CIF]
BCaY
I4mm
107
tetragonal
4mm
3,301.108134
false
[CIF] data_ZnSb3F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93460902 _cell_length_b 4.93460902 _cell_length_c 4.93460902 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSb3F _chemical_formula_sum 'Zn1 Sb3 F1' _cell_volume 120.15953659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.46730451 0.00000000 1 Sb Sb1 1 0.00000000 0.00000000 2.46730451 1 Sb Sb2 1 2.46730451 0.00000000 0.00000000 1 Zn Zn3 1 2.46730451 2.46730451 2.46730451 1 F F4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FSb3Zn
Pm-3m
221
cubic
m-3m
6,214.033162
false
[CIF] data_Sc2BeSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20409326 _cell_length_b 3.82060601 _cell_length_c 6.34125437 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2BeSn _chemical_formula_sum 'Sc2 Be1 Sn1' _cell_volume 77.62695978 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 1.60204663 1.91030301 1.45060937 1 Sc Sc2 1 1.60204663 1.91030301 4.89064500 1 Sn Sn3 1 0.00000000 0.00000000 3.17062719 1 [/CIF]
BeSc2Sn
Pmmm
47
orthorhombic
mmm
4,655.475492
false
[CIF] data_AlTcBiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66934125 _cell_length_b 4.66934125 _cell_length_c 4.66934125 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTcBiPt _chemical_formula_sum 'Al1 Tc1 Bi1 Pt1' _cell_volume 71.98663045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Bi Bi1 1 1.65086143 1.65086143 1.65086143 1 Pt Pt2 1 4.95258429 4.95258429 4.95258429 1 Tc Tc3 1 3.30172286 3.30172286 3.30172286 1 [/CIF]
AlBiPtTc
F-43m
216
cubic
-43m
12,224.578703
false
[CIF] data_BaVW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91080987 _cell_length_b 5.91080987 _cell_length_c 2.79438417 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 125.27224473 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaVW2 _chemical_formula_sum 'Ba1 V1 W2' _cell_volume 79.70624597 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.71684445 0.00000000 0.00000000 1 V V1 1 -0.00000000 -0.00000000 0.00000000 1 W W2 1 1.35842222 2.62471092 1.39719208 1 W W3 1 1.35842222 -2.62471092 1.39719208 1 [/CIF]
BaVW2
Cmmm
65
orthorhombic
mmm
11,582.206539
false
[CIF] data_KGaRePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65190117 _cell_length_b 4.65190117 _cell_length_c 4.65190117 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGaRePt _chemical_formula_sum 'K1 Ga1 Re1 Pt1' _cell_volume 71.18302497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 3.28939086 3.28939086 3.28939086 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 4.93408629 4.93408629 4.93408629 1 Re Re3 1 1.64469543 1.64469543 1.64469543 1 [/CIF]
GaKPtRe
F-43m
216
cubic
-43m
11,433.212083
false