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_Tl2CrAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83443893 _cell_length_b 3.83443893 _cell_length_c 6.41393556 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2CrAs _chemical_formula_sum 'Tl2 Cr1 As1' _cell_volume 94.30359366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.20696778 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 1.91721947 1.91721947 1.63472097 1 Tl Tl3 1 1.91721947 1.91721947 4.77921459 1 [/CIF]
AsCrTl2
P4/mmm
123
tetragonal
4/mmm
9,432.564264
false
[CIF] data_La2MgRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70463058 _cell_length_b 3.70463058 _cell_length_c 7.87094360 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MgRe _chemical_formula_sum 'La2 Mg1 Re1' _cell_volume 108.02309471 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.33132430 1 La La1 1 1.85231529 1.85231529 2.59457116 1 Mg Mg2 1 0.00000000 0.00000000 4.38730292 1 Re Re3 1 1.85231529 1.85231529 5.36416054 1 [/CIF]
La2MgRe
P4mm
99
tetragonal
4mm
7,506.536646
false
[CIF] data_As2RuBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65287763 _cell_length_b 4.65287763 _cell_length_c 4.65287763 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2RuBr _chemical_formula_sum 'As2 Ru1 Br1' _cell_volume 71.22785969 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 As As1 1 4.93512199 4.93512199 4.93512199 1 Br Br2 1 3.29008132 3.29008132 3.29008132 1 Ru Ru3 1 1.64504066 1.64504066 1.64504066 1 [/CIF]
As2BrRu
F-43m
216
cubic
-43m
7,712.430945
false
[CIF] data_InTcAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67124611 _cell_length_b 5.67124611 _cell_length_c 5.67124611 _cell_angle_alpha 146.82558981 _cell_angle_beta 146.82558981 _cell_angle_gamma 47.62209454 _symmetry_Int_Tables_number 1 _chemical_formula_structural InTcAs _chemical_formula_sum 'In1 Tc1 As1' _cell_volume 54.39947153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.04084255 1 In In1 1 0.00000000 0.00000000 6.99628413 1 Tc Tc2 1 -0.00000000 0.00000000 3.71695379 1 [/CIF]
AsInTc
I4mm
107
tetragonal
4mm
8,810.888812
false
[CIF] data_BaIn2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66939781 _cell_length_b 5.08499385 _cell_length_c 5.44972101 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.58847642 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaIn2As _chemical_formula_sum 'Ba1 In2 As1' _cell_volume 127.19407129 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ba Ba1 1 1.83399583 0.00000000 2.67846247 1 In In2 1 0.09169765 2.54249693 4.31685477 1 In In3 1 3.57629401 2.54249693 1.04007017 1 [/CIF]
AsBaIn2
P2/m
10
monoclinic
2/m
5,768.874553
false
[CIF] data_Li3MnF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.71309500 _cell_length_b 5.57390900 _cell_length_c 9.80693379 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.93131372 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3MnF6 _chemical_formula_sum 'Li12 Mn4 F24' _cell_volume 469.14652696 _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 Li Li0 1 2.97147458 0.05850932 1.74158795 1 Li Li1 1 2.12578608 2.72844518 6.57157745 1 Li Li2 1 1.64727858 3.55074725 3.43690461 1 Li Li3 1 0.80159008 4.81011625 8.26689411 1 Li Li4 1 0.03798815 0.46508139 3.50636952 1 Li Li5 1 -0.80770035 2.32187311 8.33635902 1 Li Li6 1 7.82941835 3.25203589 1.32361998 1 Li Li7 1 6.98372985 5.10882761 6.15360948 1 Li Li8 1 6.22012792 0.76379275 1.39308489 1 Li Li9 1 5.37443942 2.02316175 6.22307439 1 Li Li10 1 4.89593192 2.84546382 3.08840155 1 Li Li11 1 4.05024342 5.51539968 7.91839105 1 Mn Mn12 1 3.51085900 0.00000000 4.82998950 1 Mn Mn13 1 4.35654750 2.78695450 0.00000000 1 Mn Mn14 1 -0.84568850 2.78695450 4.82998950 1 Mn Mn15 1 0.00000000 0.00000000 0.00000000 1 F F16 1 3.42918314 3.56094750 1.45300574 1 F F17 1 2.58349464 4.79991600 6.28299524 1 F F18 1 0.99993191 2.86070289 8.13031167 1 F F19 1 2.71479587 4.52431407 8.89798054 1 F F20 1 0.86885738 2.10957406 5.25287440 1 F F21 1 1.84562041 5.50016061 3.30032217 1 F F22 1 3.56048437 3.83654943 4.06799104 1 F F23 1 0.69269564 3.84682772 0.19041751 1 F F24 1 1.71454588 0.67738044 0.42288490 1 F F25 1 0.04386854 2.65236689 2.87906014 1 F F26 1 -0.15299286 4.51403578 5.02040701 1 F F27 1 -0.80181996 0.13458761 7.70904964 1 F F28 1 7.82353796 5.43932139 1.95092936 1 F F29 1 7.17471086 1.05987322 4.63957199 1 F F30 1 6.97784946 2.92154211 6.78091886 1 F F31 1 5.30717212 4.89652856 9.23709410 1 F F32 1 6.32902236 1.72708128 9.46956149 1 F F33 1 3.46123363 1.73735957 5.59198796 1 F F34 1 5.17609759 0.07374839 6.35965683 1 F F35 1 6.15286062 3.46433494 4.40710460 1 F F36 1 4.30692213 1.04959493 0.76199846 1 F F37 1 6.02178609 2.71320611 1.52966733 1 F F38 1 4.43822336 0.77399300 3.37698376 1 F F39 1 3.59253486 2.01296150 8.20697326 1 [/CIF]
F24Li12Mn4
P2_1/c
14
monoclinic
2/m
2,686.493035
false
[CIF] data_NiB2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42258622 _cell_length_b 2.42258622 _cell_length_c 6.16585654 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiB2P _chemical_formula_sum 'Ni1 B2 P1' _cell_volume 36.18694339 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 1.21129311 1.21129311 1.80750087 1 B B1 1 1.21129311 1.21129311 4.35835567 1 Ni Ni2 1 0.00000000 0.00000000 3.08292827 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
B2NiP
P4/mmm
123
tetragonal
4/mmm
5,106.814334
false
[CIF] data_KBa4Na _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.34867080 _cell_length_b 8.34867080 _cell_length_c 8.34867080 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBa4Na _chemical_formula_sum 'K1 Ba4 Na1' _cell_volume 411.46889714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.38219514 7.38219514 4.42460834 1 Ba Ba1 1 7.38219514 4.42460834 7.38219514 1 Ba Ba2 1 4.42460834 7.38219514 7.38219514 1 Ba Ba3 1 4.42460834 4.42460834 4.42460834 1 K K4 1 8.85510261 8.85510261 8.85510261 1 Na Na5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba4KNa
F-43m
216
cubic
-43m
2,467.372541
false
[CIF] data_GaAg2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96514840 _cell_length_b 3.60777203 _cell_length_c 6.17197950 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaAg2Rh _chemical_formula_sum 'Ga1 Ag2 Rh1' _cell_volume 66.02524114 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.12492334 1 Ag Ag1 1 1.48257420 1.80388602 1.55343564 1 Ga Ga2 1 0.00000000 0.00000000 3.36076276 1 Rh Rh3 1 1.48257420 1.80388602 4.39082707 1 [/CIF]
Ag2GaRh
Pmm2
25
orthorhombic
mm2
9,767.402245
false
[CIF] data_CaTaAgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78976060 _cell_length_b 4.78976060 _cell_length_c 4.78976060 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTaAgPt _chemical_formula_sum 'Ca1 Ta1 Ag1 Pt1' _cell_volume 77.70096699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.69343610 1.69343610 1.69343610 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 5.08030830 5.08030830 5.08030830 1 Ta Ta3 1 3.38687220 3.38687220 3.38687220 1 [/CIF]
AgCaPtTa
F-43m
216
cubic
-43m
11,197.879584
false
[CIF] data_TaCdPtAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65589997 _cell_length_b 4.65589997 _cell_length_c 4.65589997 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCdPtAu _chemical_formula_sum 'Ta1 Cd1 Pt1 Au1' _cell_volume 71.36675087 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.64610922 1.64610922 1.64610922 1 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 4.93832766 4.93832766 4.93832766 1 Ta Ta3 1 3.29221844 3.29221844 3.29221844 1 [/CIF]
AuCdPtTa
F-43m
216
cubic
-43m
15,947.891039
false
[CIF] data_Tl3Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.71356759 _cell_length_b 10.71356759 _cell_length_c 10.71356759 _cell_angle_alpha 155.77007283 _cell_angle_beta 155.77007283 _cell_angle_gamma 34.53179421 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl3Fe _chemical_formula_sum 'Tl6 Fe2' _cell_volume 206.89704054 _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 Fe Fe0 1 0.00000000 0.00000000 12.14797934 1 Fe Fe1 1 0.00000000 -0.00000000 8.31359836 1 Tl Tl2 1 0.00000000 2.24849840 -0.00000000 1 Tl Tl3 1 2.24849840 0.00000000 -0.00000000 1 Tl Tl4 1 2.24849840 -0.00000000 5.11539443 1 Tl Tl5 1 -0.00000000 2.24849840 5.11539443 1 Tl Tl6 1 0.00000000 -0.00000000 17.91513067 1 Tl Tl7 1 0.00000000 -0.00000000 2.54644703 1 [/CIF]
Fe2Tl6
I4/mmm
139
tetragonal
4/mmm
10,738.598908
false
[CIF] data_Ca _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75871786 _cell_length_b 3.75871786 _cell_length_c 6.24081549 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca _chemical_formula_sum Ca2 _cell_volume 76.35745228 _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 Ca Ca0 1 1.87935893 1.08504838 4.68061162 1 Ca Ca1 1 0.00000000 2.17009677 1.56020387 1 [/CIF]
Ca2
P6_3/mmc
194
hexagonal
6/mmm
1,743.145763
false
[CIF] data_Y2ZnNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92505582 _cell_length_b 4.92505582 _cell_length_c 4.92505582 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ZnNi _chemical_formula_sum 'Y2 Zn1 Ni1' _cell_volume 84.47310816 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 1.74127018 1.74127018 1.74127019 1 Y Y2 1 5.22381056 5.22381056 5.22381055 1 Zn Zn3 1 3.48254037 3.48254037 3.48254037 1 [/CIF]
NiY2Zn
Fm-3m
225
cubic
m-3m
5,934.338313
false
[CIF] data_MnTlInRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66123539 _cell_length_b 4.66123539 _cell_length_c 4.66123539 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnTlInRu _chemical_formula_sum 'Mn1 Tl1 In1 Ru1' _cell_volume 71.61237982 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.94398673 4.94398673 4.94398673 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 3.29599115 3.29599115 3.29599115 1 Tl Tl3 1 1.64799558 1.64799558 1.64799558 1 [/CIF]
InMnRuTl
F-43m
216
cubic
-43m
11,019.095919
false
[CIF] data_Nb2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36430127 _cell_length_b 5.36430127 _cell_length_c 17.34811408 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Mo _chemical_formula_sum 'Nb16 Mo8' _cell_volume 432.32387704 _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 Mo Mo0 1 0.00000000 0.00000000 1.66059253 1 Mo Mo1 1 0.00000000 0.00000000 15.68752155 1 Mo Mo2 1 0.00000000 0.00000000 10.33464957 1 Mo Mo3 1 0.00000000 0.00000000 7.01346451 1 Mo Mo4 1 2.68215063 1.54854039 14.63338230 1 Mo Mo5 1 0.00000000 3.09708078 2.71473178 1 Mo Mo6 1 0.00000000 3.09708078 5.95932526 1 Mo Mo7 1 2.68215063 1.54854039 11.38878882 1 Nb Nb8 1 2.68215063 1.54854039 2.14100466 1 Nb Nb9 1 0.00000000 3.09708078 15.20710942 1 Nb Nb10 1 0.00000000 3.09708078 10.81506170 1 Nb Nb11 1 2.68215063 1.54854039 6.53305238 1 Nb Nb12 1 -1.34107532 2.32281059 0.00000000 1 Nb Nb13 1 1.34107532 2.32281059 0.00000000 1 Nb Nb14 1 2.68215063 0.00000000 0.00000000 1 Nb Nb15 1 -1.34107532 2.32281059 8.67405704 1 Nb Nb16 1 1.34107532 2.32281059 8.67405704 1 Nb Nb17 1 2.68215063 0.00000000 8.67405704 1 Nb Nb18 1 1.30866955 0.75556071 4.33702852 1 Nb Nb19 1 4.05563172 0.75556071 4.33702852 1 Nb Nb20 1 2.68215063 3.13449974 4.33702852 1 Nb Nb21 1 1.37348109 3.89006046 13.01108556 1 Nb Nb22 1 -1.37348109 3.89006046 13.01108556 1 Nb Nb23 1 -0.00000000 1.51112143 13.01108556 1 [/CIF]
Mo8Nb16
P6_3/mmc
194
hexagonal
6/mmm
8,658.225013
false
[CIF] data_SrTePd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60958650 _cell_length_b 4.60958650 _cell_length_c 4.19118739 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTePd2 _chemical_formula_sum 'Sr1 Te1 Pd2' _cell_volume 89.05555547 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.30479325 0.00000000 2.09559369 1 Pd Pd1 1 0.00000000 2.30479325 2.09559369 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 2.30479325 2.30479325 0.00000000 1 [/CIF]
Pd2SrTe
P4/mmm
123
tetragonal
4/mmm
7,981.650882
false
[CIF] data_Ba2AlP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19422781 _cell_length_b 6.63635486 _cell_length_c 6.63635486 _cell_angle_alpha 44.75170597 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2AlP _chemical_formula_sum 'Ba2 Al1 P1' _cell_volume 130.04869639 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 -0.00000000 6.96923731 1 Ba Ba1 1 2.09711390 0.00000000 12.02966870 1 Ba Ba2 1 0.00000000 -0.00000000 3.25217070 1 P P3 1 2.09711390 0.00000000 8.43705490 1 [/CIF]
AlBa2P
Amm2
38
orthorhombic
mm2
4,246.953279
false
[CIF] data_CaMg2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61404651 _cell_length_b 4.61404651 _cell_length_c 5.03922834 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMg2Bi _chemical_formula_sum 'Ca1 Mg2 Bi1' _cell_volume 107.28227479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.30702325 2.30702325 0.00000000 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 0.00000000 2.30702325 2.51961417 1 Mg Mg3 1 2.30702325 0.00000000 2.51961417 1 [/CIF]
BiCaMg2
P4/mmm
123
tetragonal
4/mmm
4,607.378134
false
[CIF] data_TiAlPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83798172 _cell_length_b 5.83798172 _cell_length_c 5.83798172 _cell_angle_alpha 137.54447432 _cell_angle_beta 137.54447432 _cell_angle_gamma 61.60137837 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlPb2 _chemical_formula_sum 'Ti1 Al1 Pb2' _cell_volume 89.62272113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.11379475 0.00000000 2.50727811 1 Pb Pb2 1 0.00000000 -0.00000000 5.01455622 1 Ti Ti3 1 -0.00000000 2.11379475 2.50727811 1 [/CIF]
AlPb2Ti
I-4m2
119
tetragonal
-42m
9,064.847634
false
[CIF] data_AlCuRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72299662 _cell_length_b 3.72299662 _cell_length_c 4.12679159 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCuRe2 _chemical_formula_sum 'Al1 Cu1 Re2' _cell_volume 57.20023601 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 1.86149831 1.86149831 0.00000000 1 Re Re2 1 1.86149831 0.00000000 2.06339579 1 Re Re3 1 0.00000000 1.86149831 2.06339579 1 [/CIF]
AlCuRe2
P4/mmm
123
tetragonal
4/mmm
13,439.324102
false
[CIF] data_LaTaIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.11875663 _cell_length_b 7.11875663 _cell_length_c 7.11875663 _cell_angle_alpha 152.45156224 _cell_angle_beta 148.14066016 _cell_angle_gamma 42.61104113 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTaIr2 _chemical_formula_sum 'La1 Ta1 Ir2' _cell_volume 87.85281711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 -0.00000000 -0.00000000 0.93327735 1 Ir Ir1 1 -0.00000000 1.95379407 3.46843868 1 La La2 1 0.00000000 0.00000000 6.04555951 1 Ta Ta3 1 1.69495073 0.00000000 2.81719217 1 [/CIF]
Ir2LaTa
Imm2
44
orthorhombic
mm2
13,311.999515
false
[CIF] data_YTcMoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65138692 _cell_length_b 4.65138692 _cell_length_c 4.65138692 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTcMoPt _chemical_formula_sum 'Y1 Tc1 Mo1 Pt1' _cell_volume 71.15942052 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.28902723 3.28902723 3.28902723 1 Pt Pt1 1 1.64451361 1.64451361 1.64451361 1 Tc Tc2 1 4.93354085 4.93354085 4.93354084 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
MoPtTcY
F-43m
216
cubic
-43m
11,174.334649
false
[CIF] data_Na4CO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86977169 _cell_length_b 4.86977169 _cell_length_c 4.86977169 _cell_angle_alpha 80.66488158 _cell_angle_beta 80.66488158 _cell_angle_gamma 80.66488158 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4CO4 _chemical_formula_sum 'Na4 C1 O4' _cell_volume 111.34586529 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58982215 1 Na Na1 1 -0.00000000 -1.64613879 5.50338873 1 Na Na2 1 1.42559801 0.82306940 5.50338873 1 Na Na3 1 -1.42559801 0.82306940 5.50338873 1 Na Na4 1 0.00000000 0.00000000 7.91568416 1 O O5 1 -0.00000000 0.00000000 1.94251280 1 O O6 1 -0.00000000 2.26129712 6.57197856 1 O O7 1 1.95834075 -1.13064856 6.57197856 1 O O8 1 -1.95834075 -1.13064856 6.57197856 1 [/CIF]
CNa4O4
R3m
160
trigonal
3m
2,504.954992
false
[CIF] data_Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72128002 _cell_length_b 2.72128002 _cell_length_c 2.72128002 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd _chemical_formula_sum Pd1 _cell_volume 15.51307194 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pd
Im-3m
229
cubic
m-3m
11,391.332942
false
[CIF] data_CaAgCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02153310 _cell_length_b 5.02153310 _cell_length_c 5.02153310 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAgCl _chemical_formula_sum 'Ca1 Ag1 Cl1' _cell_volume 89.53523802 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.77538005 1.77538005 1.77538005 1 Ca Ca1 1 3.55076011 3.55076011 3.55076011 1 Cl Cl2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgCaCl
F-43m
216
cubic
-43m
3,401.359544
false
[CIF] data_Sc2InGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88997862 _cell_length_b 3.88997862 _cell_length_c 5.90286499 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2InGe _chemical_formula_sum 'Sc2 In1 Ge1' _cell_volume 89.32176146 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.78468193 1 In In1 1 1.94498931 1.94498931 4.49413941 1 Sc Sc2 1 0.00000000 0.00000000 5.86427294 1 Sc Sc3 1 1.94498931 1.94498931 1.61406819 1 [/CIF]
GeInSc2
P4mm
99
tetragonal
4mm
5,156.452595
false
[CIF] data_Ga2PbBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48081812 _cell_length_b 5.43567339 _cell_length_c 5.44540641 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2PbBr _chemical_formula_sum 'Ga2 Pb1 Br1' _cell_volume 103.03030441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.74040906 0.00000000 2.72270321 1 Ga Ga1 1 1.74040906 2.71783669 0.00000000 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 0.00000000 2.71783669 2.72270321 1 [/CIF]
BrGa2Pb
Pmmm
47
orthorhombic
mmm
6,874.704903
false
[CIF] data_CaHf2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11960010 _cell_length_b 3.11960010 _cell_length_c 9.27043855 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaHf2Si _chemical_formula_sum 'Ca1 Hf2 Si1' _cell_volume 90.21902527 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.63521927 1 Hf Hf1 1 1.55980005 1.55980005 7.51089624 1 Hf Hf2 1 1.55980005 1.55980005 1.75954231 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CaHf2Si
P4/mmm
123
tetragonal
4/mmm
7,825.038993
false
[CIF] data_HfV2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24021878 _cell_length_b 4.24021878 _cell_length_c 4.24021878 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfV2B _chemical_formula_sum 'Hf1 V2 B1' _cell_volume 53.90757508 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.49743118 4.49743118 4.49743118 1 V V2 1 2.99828745 2.99828745 2.99828745 1 V V3 1 1.49914373 1.49914373 1.49914372 1 [/CIF]
BHfV2
F-43m
216
cubic
-43m
8,969.470559
false
[CIF] data_LiLa2Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69908498 _cell_length_b 4.88978264 _cell_length_c 5.13619176 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLa2Mn _chemical_formula_sum 'Li1 La2 Mn1' _cell_volume 92.90200622 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.84954249 2.44489132 0.00000000 1 La La1 1 1.84954249 0.00000000 2.56809588 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Mn Mn3 1 0.00000000 2.44489132 2.56809588 1 [/CIF]
La2LiMn
Pmmm
47
orthorhombic
mmm
6,071.650264
false
[CIF] data_VSbOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95789637 _cell_length_b 3.99212960 _cell_length_c 5.35323938 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSbOs2 _chemical_formula_sum 'V1 Sb1 Os2' _cell_volume 63.21268683 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.47894818 1.99606480 5.20370724 1 Os Os1 1 0.00000000 0.00000000 1.39944025 1 Sb Sb2 1 1.47894818 1.99606480 2.58401737 1 V V3 1 0.00000000 0.00000000 4.19593359 1 [/CIF]
Os2SbV
Pmm2
25
orthorhombic
mm2
14,531.043165
false
[CIF] data_Na2MgIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36347418 _cell_length_b 5.36347418 _cell_length_c 5.36347418 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2MgIn _chemical_formula_sum 'Na2 Mg1 In1' _cell_volume 109.09970688 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.79254896 3.79254896 3.79254896 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 5.68882344 5.68882344 5.68882344 1 Na Na3 1 1.89627448 1.89627448 1.89627448 1 [/CIF]
InMgNa2
Fm-3m
225
cubic
m-3m
2,817.331095
false
[CIF] data_MnSnSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58204314 _cell_length_b 4.58204314 _cell_length_c 3.94970699 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSnSb _chemical_formula_sum 'Mn1 Sn1 Sb1' _cell_volume 71.81478386 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33535212 1 Sb Sb1 1 2.29102157 1.32272192 0.83021660 1 Sn Sn2 1 -0.00000000 2.64544384 2.78413827 1 [/CIF]
MnSbSn
P3m1
156
trigonal
3m
6,830.579623
false
[CIF] data_LiMn2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77619078 _cell_length_b 2.77619078 _cell_length_c 6.68191075 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMn2Al _chemical_formula_sum 'Li1 Mn2 Al1' _cell_volume 51.49905805 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.38809539 1.38809539 3.17792063 1 Li Li1 1 0.00000000 0.00000000 5.09067885 1 Mn Mn2 1 1.38809539 1.38809539 0.23678433 1 Mn Mn3 1 0.00000000 0.00000000 1.51748231 1 [/CIF]
AlLiMn2
P4mm
99
tetragonal
4mm
4,636.652583
false
[CIF] data_GaCuSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00417474 _cell_length_b 5.00417474 _cell_length_c 5.00417474 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCuSb2 _chemical_formula_sum 'Ga1 Cu1 Sb2' _cell_volume 88.60993136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 5.30772884 5.30772884 5.30772884 1 Sb Sb2 1 3.53848589 3.53848589 3.53848589 1 Sb Sb3 1 1.76924295 1.76924295 1.76924295 1 [/CIF]
CuGaSb2
F-43m
216
cubic
-43m
7,060.978885
false
[CIF] data_KInAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34281448 _cell_length_b 5.34281448 _cell_length_c 5.34281448 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KInAu _chemical_formula_sum 'K1 In1 Au1' _cell_volume 107.84382558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.88897018 1.88897018 1.88897018 1 In In1 1 5.66691053 5.66691053 5.66691053 1 K K2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuInK
F-43m
216
cubic
-43m
5,402.763753
false
[CIF] data_TaAlZnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40839333 _cell_length_b 4.40839333 _cell_length_c 4.40839333 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAlZnOs _chemical_formula_sum 'Ta1 Al1 Zn1 Os1' _cell_volume 60.57954576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.67580723 4.67580723 4.67580723 1 Os Os2 1 3.11720482 3.11720482 3.11720482 1 Zn Zn3 1 1.55860241 1.55860241 1.55860241 1 [/CIF]
AlOsTaZn
F-43m
216
cubic
-43m
12,706.026496
false
[CIF] data_HgIrBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98092382 _cell_length_b 4.98092382 _cell_length_c 4.98092382 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgIrBr2 _chemical_formula_sum 'Hg1 Ir1 Br2' _cell_volume 87.38053529 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.28306752 5.28306752 5.28306752 1 Br Br1 1 0.00000000 0.00000000 0.00000000 1 Hg Hg2 1 1.76102251 1.76102251 1.76102250 1 Ir Ir3 1 3.52204501 3.52204501 3.52204501 1 [/CIF]
Br2HgIr
F-43m
216
cubic
-43m
10,501.638531
false
[CIF] data_Ta2TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82259857 _cell_length_b 2.82259857 _cell_length_c 8.91617840 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 110.37423862 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TcW _chemical_formula_sum 'Ta2 Tc1 W1' _cell_volume 66.59165762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61141632 0.00000000 6.73510703 1 Ta Ta1 1 1.61141632 0.00000000 2.18107137 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.00000000 4.45808920 1 [/CIF]
Ta2TcW
Cmmm
65
orthorhombic
mmm
16,074.883803
false
[CIF] data_SrHgAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33955249 _cell_length_b 6.19948305 _cell_length_c 3.85575643 _cell_angle_alpha 74.08349302 _cell_angle_beta 70.12134443 _cell_angle_gamma 35.79516255 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHgAu _chemical_formula_sum 'Sr1 Hg1 Au1' _cell_volume 83.35180198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.56032439 2.88298398 11.26805076 1 Hg Hg1 1 2.56032439 2.88298398 7.51510328 1 Sr Sr2 1 2.56032439 2.88298398 3.80120484 1 [/CIF]
AuHgSr
Fmm2
42
orthorhombic
mm2
9,665.713613
false
[CIF] data_Hf2MgFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18319373 _cell_length_b 3.18319373 _cell_length_c 7.35421880 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MgFe _chemical_formula_sum 'Hf2 Mg1 Fe1' _cell_volume 74.51825700 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 1.59159686 1.59159686 5.66054228 1 Hf Hf1 1 0.00000000 0.00000000 7.00136191 1 Hf Hf2 1 1.59159686 1.59159686 1.70230456 1 Mg Mg3 1 0.00000000 0.00000000 4.02133825 1 [/CIF]
FeHf2Mg
P4mm
99
tetragonal
4mm
9,740.854762
false
[CIF] data_HfMgAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65371925 _cell_length_b 4.65371925 _cell_length_c 3.48069331 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 94.03457529 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMgAs2 _chemical_formula_sum 'Hf1 Mg1 As2' _cell_volume 75.19491994 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 1.58640091 -1.70223613 1.74034665 1 As As1 1 1.58640091 1.70223614 1.74034665 1 Hf Hf2 1 3.17280182 -0.00000000 0.00000000 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2HfMg
Cmmm
65
orthorhombic
mmm
7,787.354623
false
[CIF] data_SrTlCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08742002 _cell_length_b 4.08742002 _cell_length_c 8.30281322 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTlCl _chemical_formula_sum 'Sr1 Tl1 Cl1' _cell_volume 120.13081813 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.69712280 1 Sr Sr1 1 0.00000000 2.35987305 2.37833288 1 Tl Tl2 1 2.04371001 1.17993652 5.22735755 1 [/CIF]
ClSrTl
P3m1
156
trigonal
3m
4,526.34875
false
[CIF] data_NaTlRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66020345 _cell_length_b 4.66020345 _cell_length_c 4.66020345 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTlRuW _chemical_formula_sum 'Na1 Tl1 Ru1 W1' _cell_volume 71.56482817 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 4.94289219 4.94289219 4.94289219 1 Tl Tl2 1 3.29526146 3.29526146 3.29526146 1 W W3 1 1.64763073 1.64763073 1.64763073 1 [/CIF]
NaRuTlW
F-43m
216
cubic
-43m
11,886.64979
false
[CIF] data_LiTiCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06250411 _cell_length_b 5.06250411 _cell_length_c 5.06250411 _cell_angle_alpha 145.19239492 _cell_angle_beta 145.19239492 _cell_angle_gamma 50.04790481 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiCo _chemical_formula_sum 'Li1 Ti1 Co1' _cell_volume 42.07188371 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.14067619 1 Li Li1 1 -0.00000000 0.00000000 3.17841624 1 Ti Ti2 1 0.00000000 0.00000000 5.85549173 1 [/CIF]
CoLiTi
I4mm
107
tetragonal
4mm
4,489.507062
false
[CIF] data_Li2InNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79313079 _cell_length_b 3.79313079 _cell_length_c 4.23356922 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2InNi _chemical_formula_sum 'Li2 In1 Ni1' _cell_volume 60.91192160 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 1.89656540 1.89656540 0.00000000 1 Li Li1 1 1.89656540 0.00000000 2.11678461 1 Li Li2 1 0.00000000 1.89656540 2.11678461 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InLi2Ni
P4/mmm
123
tetragonal
4/mmm
5,108.590459
false
[CIF] data_BaNaReAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24819576 _cell_length_b 5.24819576 _cell_length_c 5.24819576 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNaReAu _chemical_formula_sum 'Ba1 Na1 Re1 Au1' _cell_volume 102.21510521 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.71103481 3.71103481 3.71103481 1 Ba Ba1 1 1.85551740 1.85551741 1.85551741 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 5.56655222 5.56655222 5.56655222 1 [/CIF]
AuBaNaRe
F-43m
216
cubic
-43m
8,829.291299
false
[CIF] data_ScTiCd4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66206311 _cell_length_b 5.66206311 _cell_length_c 5.66206311 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiCd4 _chemical_formula_sum 'Sc1 Ti1 Cd4' _cell_volume 128.35391481 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.00370630 3.00370630 5.00366014 1 Cd Cd1 1 3.00370630 5.00366014 3.00370630 1 Cd Cd2 1 5.00366014 3.00370630 3.00370630 1 Cd Cd3 1 5.00366014 5.00366014 5.00366014 1 Sc Sc4 1 0.00000000 0.00000000 0.00000000 1 Ti Ti5 1 2.00184161 2.00184161 2.00184161 1 [/CIF]
Cd4ScTi
F-43m
216
cubic
-43m
7,017.997862
false
[CIF] data_VAgRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38506649 _cell_length_b 4.38506649 _cell_length_c 4.38506649 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VAgRuRh _chemical_formula_sum 'V1 Ag1 Ru1 Rh1' _cell_volume 59.62296240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.65106537 4.65106537 4.65106537 1 Rh Rh1 1 3.10071025 3.10071025 3.10071025 1 Ru Ru2 1 1.55035513 1.55035513 1.55035513 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgRhRuV
F-43m
216
cubic
-43m
10,103.808552
false
[CIF] data_SnC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39226000 _cell_length_b 3.39226000 _cell_length_c 3.39226000 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnC _chemical_formula_sum 'Sn1 C1' _cell_volume 27.60275285 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 2.39869005 2.39869005 2.39869005 1 [/CIF]
C2Sn2
Fm-3m
225
cubic
m-3m
7,863.976098
false
[CIF] data_GdNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14082941 _cell_length_b 5.14082941 _cell_length_c 5.68616405 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdNb _chemical_formula_sum 'Gd2 Nb2' _cell_volume 130.14167806 _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 Gd Gd0 1 2.57041470 1.48402962 1.42154101 1 Gd Gd1 1 -0.00000000 2.96805924 4.26462304 1 Nb Nb2 1 2.57041470 1.48402962 4.26462304 1 Nb Nb3 1 -0.00000000 2.96805924 1.42154101 1 [/CIF]
Gd2Nb2
P6_3/mmc
194
hexagonal
6/mmm
6,383.727438
false
[CIF] data_Na2VAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18389635 _cell_length_b 4.18389635 _cell_length_c 4.96427591 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2VAg _chemical_formula_sum 'Na2 V1 Ag1' _cell_volume 86.89959355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.09194818 2.09194818 0.00000000 1 Na Na1 1 2.09194818 0.00000000 2.48213795 1 Na Na2 1 0.00000000 2.09194818 2.48213795 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgNa2V
P4/mmm
123
tetragonal
4/mmm
3,913.258016
false
[CIF] data_V9Ga4Fe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70032100 _cell_length_b 4.66502500 _cell_length_c 9.41577178 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.29733080 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V9Ga4Fe3 _chemical_formula_sum 'V9 Ga4 Fe3' _cell_volume 206.45793046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 3.49974972 0.00000000 4.70195655 1 V V1 1 -0.02628848 1.16825755 7.08285304 1 V V2 1 4.68197495 1.16479610 2.34329982 1 V V3 1 2.29175757 2.33251250 8.27245388 1 V V4 1 2.31879228 2.33251250 3.52483145 1 V V5 1 1.16090610 0.00000000 9.39944067 1 V V6 1 1.14115460 0.00000000 4.70329357 1 V V7 1 -0.02628848 3.49676745 7.08285304 1 V V8 1 4.68197495 3.50022890 2.34329982 1 Ga Ga9 1 2.32075890 0.00000000 7.07046205 1 Ga Ga10 1 2.34258800 0.00000000 2.31785875 1 Ga Ga11 1 4.67824851 2.33251250 0.01082799 1 Ga Ga12 1 4.67421383 2.33251250 4.71561865 1 Fe Fe13 1 2.31606974 2.33251250 5.89989965 1 Fe Fe14 1 2.34614567 2.33251250 1.16855687 1 Fe Fe15 1 3.48579945 0.00000000 9.39547669 1 [/CIF]
Fe3Ga4V9
Pm
6
monoclinic
m
7,278.105657
false
[CIF] data_Ta3NbFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57333865 _cell_length_b 4.57333865 _cell_length_c 4.57333865 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3NbFe _chemical_formula_sum 'Ta3 Nb1 Fe1' _cell_volume 95.65332797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 2.28666933 2.28666933 2.28666933 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 0.00000000 2.28666933 0.00000000 1 Ta Ta3 1 0.00000000 0.00000000 2.28666933 1 Ta Ta4 1 2.28666933 0.00000000 0.00000000 1 [/CIF]
FeNbTa3
Pm-3m
221
cubic
m-3m
12,006.069975
false
[CIF] data_LiCaMgAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12540153 _cell_length_b 5.12540153 _cell_length_c 5.12540153 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaMgAg _chemical_formula_sum 'Li1 Ca1 Mg1 Ag1' _cell_volume 95.20695721 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.43630927 5.43630927 5.43630927 1 Ca Ca1 1 3.62420618 3.62420618 3.62420618 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Mg Mg3 1 1.81210309 1.81210309 1.81210309 1 [/CIF]
AgCaLiMg
F-43m
216
cubic
-43m
3,125.356143
false
[CIF] data_BAuBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45521343 _cell_length_b 4.45521343 _cell_length_c 4.45521343 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BAuBr _chemical_formula_sum 'B1 Au1 Br1' _cell_volume 62.53030473 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.72546745 4.72546745 4.72546745 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Br Br2 1 3.15031163 3.15031163 3.15031163 1 [/CIF]
AuBBr
F-43m
216
cubic
-43m
7,639.599489
false
[CIF] data_HfCdNi6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44936237 _cell_length_b 6.44936237 _cell_length_c 10.53447357 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.40858610 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCdNi6 _chemical_formula_sum 'Hf4 Cd4 Ni24' _cell_volume 413.27363204 _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 Cd Cd0 1 3.72641882 2.62481569 0.00000000 1 Cd Cd1 1 3.72641882 -2.62481569 0.00000000 1 Cd Cd2 1 0.00000000 0.00000000 2.63067812 1 Cd Cd3 1 0.00000000 0.00000000 7.90379545 1 Hf Hf4 1 3.72641882 2.61359685 5.26723678 1 Hf Hf5 1 3.72641882 -2.61359685 5.26723678 1 Hf Hf6 1 3.72641882 0.00000000 2.63078462 1 Hf Hf7 1 3.72641882 0.00000000 7.90368895 1 Ni Ni8 1 3.72641882 2.61244649 2.65086891 1 Ni Ni9 1 5.58314389 -1.32193814 3.96234735 1 Ni Ni10 1 1.86969375 1.32193814 3.96234735 1 Ni Ni11 1 3.72641882 -2.61244649 2.65086891 1 Ni Ni12 1 1.86969375 -1.32193814 3.96234735 1 Ni Ni13 1 5.58314389 1.32193814 3.96234735 1 Ni Ni14 1 3.72641882 0.00000000 0.00000000 1 Ni Ni15 1 1.87053331 1.31562963 1.33063095 1 Ni Ni16 1 1.87053331 -1.31562963 1.33063095 1 Ni Ni17 1 3.72641882 2.61244649 7.88360466 1 Ni Ni18 1 5.58230433 -1.31562963 9.20384262 1 Ni Ni19 1 1.87053331 1.31562963 9.20384262 1 Ni Ni20 1 3.72641882 -2.61244649 7.88360466 1 Ni Ni21 1 1.87053331 -1.31562963 9.20384262 1 Ni Ni22 1 5.58230433 1.31562963 9.20384262 1 Ni Ni23 1 3.72641882 0.00000000 5.26723678 1 Ni Ni24 1 1.86969375 1.32193814 6.57212622 1 Ni Ni25 1 1.86969375 -1.32193814 6.57212622 1 Ni Ni26 1 0.00000000 0.00000000 0.00000000 1 Ni Ni27 1 5.58230433 1.31562963 1.33063095 1 Ni Ni28 1 5.58230433 -1.31562963 1.33063095 1 Ni Ni29 1 0.00000000 0.00000000 5.26723678 1 Ni Ni30 1 5.58314389 1.32193814 6.57212622 1 Ni Ni31 1 5.58314389 -1.32193814 6.57212622 1 [/CIF]
Cd4Hf4Ni24
Cmmm
65
orthorhombic
mmm
10,335.317757
false
[CIF] data_AlBAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01566899 _cell_length_b 3.01566899 _cell_length_c 8.25492523 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 116.38914739 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlBAs2 _chemical_formula_sum 'Al1 B1 As2' _cell_volume 67.24958165 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58936698 0.00000000 2.54201813 1 As As1 1 0.00000000 0.00000000 0.35853922 1 As As2 1 1.58936698 0.00000000 5.40427179 1 B B3 1 0.00000000 0.00000000 4.07755870 1 [/CIF]
AlAs2B
Cmm2
35
orthorhombic
mm2
4,633.136245
false
[CIF] data_Na2LiFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06871862 _cell_length_b 5.06871862 _cell_length_c 5.06871862 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2LiFe _chemical_formula_sum 'Na2 Li1 Fe1' _cell_volume 92.08301943 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.58412531 3.58412531 3.58412531 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 1.79206266 1.79206266 1.79206266 1 Na Na3 1 5.37618796 5.37618796 5.37618796 1 [/CIF]
FeLiNa2
Fm-3m
225
cubic
m-3m
1,961.376017
false
[CIF] data_TcNiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34274514 _cell_length_b 4.34274514 _cell_length_c 2.58672697 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcNiMo _chemical_formula_sum 'Tc1 Ni1 Mo1' _cell_volume 42.24836516 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000002 2.50728509 0.06235988 1 Ni Ni1 1 0.00000000 0.00000000 0.71010366 1 Tc Tc2 1 2.17137255 1.25364255 1.81426346 1 [/CIF]
MoNiTc
P3m1
156
trigonal
3m
9,965.962463
false
[CIF] data_ScMnPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00430536 _cell_length_b 4.06649019 _cell_length_c 5.51982567 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScMnPt2 _chemical_formula_sum 'Sc1 Mn1 Pt2' _cell_volume 67.43559029 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50215268 2.03324510 4.36647581 1 Pt Pt1 1 0.00000000 0.00000000 5.28977457 1 Pt Pt2 1 1.50215268 2.03324510 1.53436184 1 Sc Sc3 1 0.00000000 0.00000000 2.60895195 1 [/CIF]
MnPt2Sc
Pmm2
25
orthorhombic
mm2
12,067.322629
false
[CIF] data_YTa2Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35372890 _cell_length_b 5.35372890 _cell_length_c 5.31171633 _cell_angle_alpha 99.84759030 _cell_angle_beta 99.84759030 _cell_angle_gamma 33.18609502 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTa2Ti _chemical_formula_sum 'Y1 Ta2 Ti1' _cell_volume 81.99598938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.95617845 0.00000000 4.01980054 1 Ta Ta1 1 7.35746508 0.00000000 1.20664820 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 4.65682177 0.00000000 2.61322437 1 [/CIF]
Ta2TiY
C2/m
12
monoclinic
2/m
10,098.77086
false
[CIF] data_LiLaHfZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06485717 _cell_length_b 5.06485717 _cell_length_c 5.06485717 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLaHfZn _chemical_formula_sum 'Li1 La1 Hf1 Zn1' _cell_volume 91.87272753 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.37209227 5.37209228 5.37209228 1 La La1 1 3.58139485 3.58139485 3.58139485 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 1.79069743 1.79069743 1.79069743 1 [/CIF]
HfLaLiZn
F-43m
216
cubic
-43m
7,043.868629
false
[CIF] data_YTc2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08702015 _cell_length_b 3.65348911 _cell_length_c 6.42794659 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.96120043 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTc2Pd _chemical_formula_sum 'Y1 Tc2 Pd1' _cell_volume 72.45445113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.38474180 1.82674456 4.93325345 1 Tc Tc1 1 0.10670768 0.00000000 0.18346395 1 Tc Tc2 1 1.41887921 1.82674456 1.24788315 1 Y Y3 1 2.93373888 0.00000000 3.27167140 1 [/CIF]
PdTc2Y
Pm
6
monoclinic
m
9,010.0941
false
[CIF] data_CrRe2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72943474 _cell_length_b 2.72943474 _cell_length_c 7.62749562 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRe2Ir _chemical_formula_sum 'Cr1 Re2 Ir1' _cell_volume 56.82342365 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.82320735 1 Ir Ir1 1 1.36471737 1.36471737 5.64555663 1 Re Re2 1 0.00000000 0.00000000 7.62623754 1 Re Re3 1 1.36471737 1.36471737 1.97373752 1 [/CIF]
CrIrRe2
P4mm
99
tetragonal
4mm
18,019.565229
false
[CIF] data_AlTc2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68954517 _cell_length_b 4.68954517 _cell_length_c 4.68954517 _cell_angle_alpha 142.88337580 _cell_angle_beta 123.42246017 _cell_angle_gamma 69.62171233 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTc2B _chemical_formula_sum 'Al1 Tc2 B1' _cell_volume 51.08733804 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.85030913 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 0.00000000 2.22244873 2.35400808 1 Tc Tc3 1 1.49253984 0.00000000 1.49630105 1 [/CIF]
AlBTc2
Immm
71
orthorhombic
mmm
7,658.085542
false
[CIF] data_HgSO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66511000 _cell_length_b 4.92999400 _cell_length_c 4.98348500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgSO4 _chemical_formula_sum 'Hg2 S2 O8' _cell_volume 163.75209595 _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 3.33255500 4.06057970 3.75655099 1 Hg Hg1 1 0.00000000 0.86941430 1.26480849 1 S S2 1 3.33255500 1.57279134 1.19284697 1 S S3 1 0.00000000 3.35720266 3.68458947 1 O O4 1 5.48423913 4.04052448 3.03881952 1 O O5 1 4.51342587 0.88946952 0.54707702 1 O O6 1 2.15168413 0.88946952 0.54707702 1 O O7 1 1.18087087 4.04052448 3.03881952 1 O O8 1 0.00000000 1.89897946 3.39024491 1 O O9 1 3.33255500 3.03101454 0.89850241 1 O O10 1 0.00000000 3.52338783 0.17385884 1 O O11 1 3.33255500 1.40660617 2.66560134 1 [/CIF]
Hg2O8S2
Pmn2_1
31
orthorhombic
mm2
6,016.45101
false
[CIF] data_YVIrC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34326615 _cell_length_b 4.34326615 _cell_length_c 4.34326615 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YVIrC _chemical_formula_sum 'Y1 V1 Ir1 C1' _cell_volume 57.93410901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 4.60672942 4.60672942 4.60672942 1 V V2 1 3.07115295 3.07115295 3.07115295 1 Ir Ir3 1 1.53557647 1.53557647 1.53557647 1 [/CIF]
CIrVY
F-43m
216
cubic
-43m
9,862.066961
false
[CIF] data_ReBTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85275412 _cell_length_b 4.85275412 _cell_length_c 3.27783969 _cell_angle_alpha 99.69900166 _cell_angle_beta 99.69900166 _cell_angle_gamma 96.42705701 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReBTe2 _chemical_formula_sum 'Re1 B1 Te2' _cell_volume 74.21342257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 3.23366392 -0.00000000 0.00000000 1 Te Te2 1 1.20247048 1.80918767 1.58567425 1 Te Te3 1 1.20247048 -1.80918768 1.58567425 1 [/CIF]
BReTe2
C2/m
12
monoclinic
2/m
10,118.461454
false
[CIF] data_LiVOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24344433 _cell_length_b 4.24344433 _cell_length_c 4.24344433 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVOs2 _chemical_formula_sum 'Li1 V1 Os2' _cell_volume 54.03069185 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 3.00056826 3.00056826 3.00056826 1 Os Os2 1 4.50085239 4.50085239 4.50085239 1 V V3 1 1.50028413 1.50028413 1.50028413 1 [/CIF]
LiOs2V
F-43m
216
cubic
-43m
13,471.692122
false
[CIF] data_SiAsSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.91351162 _cell_length_b 6.91351162 _cell_length_c 6.91351162 _cell_angle_alpha 148.28820161 _cell_angle_beta 144.91662862 _cell_angle_gamma 48.00856953 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiAsSe2 _chemical_formula_sum 'Si1 As1 Se2' _cell_volume 99.43176818 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.31559683 1 Se Se1 1 -0.00000000 2.08372963 4.44543063 1 Se Se2 1 1.88890191 -0.00000000 1.87016620 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsSe2Si
Immm
71
orthorhombic
mmm
4,357.557459
false
[CIF] data_Sr3TlB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.29612096 _cell_length_b 6.29612096 _cell_length_c 6.29612096 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3TlB _chemical_formula_sum 'Sr3 Tl1 B1' _cell_volume 249.58540704 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.14806048 0.00000000 3.14806048 1 Sr Sr1 1 3.14806048 3.14806048 0.00000000 1 Sr Sr2 1 0.00000000 3.14806048 3.14806048 1 Tl Tl3 1 3.14806048 3.14806048 3.14806048 1 B B4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BSr3Tl
Pm-3m
221
cubic
m-3m
3,180.585959
false
[CIF] data_NaVRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77609673 _cell_length_b 2.77609673 _cell_length_c 9.16946424 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaVRe2 _chemical_formula_sum 'Na1 V1 Re2' _cell_volume 70.66642976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.93767065 1 Re Re1 1 1.38804836 1.38804836 0.44364133 1 Re Re2 1 0.00000000 0.00000000 2.27814330 1 V V3 1 1.38804836 1.38804836 4.09474117 1 [/CIF]
NaRe2V
P4mm
99
tetragonal
4mm
10,488.343041
false
[CIF] data_AlZn2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50433932 _cell_length_b 4.50433932 _cell_length_c 4.50433932 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZn2Si _chemical_formula_sum 'Al1 Zn2 Si1' _cell_volume 64.62168839 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 4.77757332 4.77757332 4.77757332 1 Zn Zn2 1 3.18504888 3.18504888 3.18504888 1 Zn Zn3 1 1.59252444 1.59252444 1.59252444 1 [/CIF]
AlSiZn2
F-43m
216
cubic
-43m
4,775.069561
false
[CIF] data_As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21908261 _cell_length_b 4.21908261 _cell_length_c 4.21908261 _cell_angle_alpha 53.84311680 _cell_angle_beta 53.84311680 _cell_angle_gamma 53.84311680 _symmetry_Int_Tables_number 1 _chemical_formula_structural As _chemical_formula_sum As2 _cell_volume 45.46400647 _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 As As0 1 -0.00000000 -0.00000000 2.44460647 1 As As1 1 -0.00000000 0.00000000 8.34502353 1 [/CIF]
As6
R-3m
166
trigonal
-3m
5,472.911579
false
[CIF] data_La2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91497969 _cell_length_b 5.91497969 _cell_length_c 5.91497969 _cell_angle_alpha 146.14183422 _cell_angle_beta 121.65470914 _cell_angle_gamma 69.19317955 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Sc _chemical_formula_sum 'La2 Sc1' _cell_volume 96.71777657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.72237008 0.00000000 3.12194186 1 La La1 1 -0.00000000 2.88321454 1.74709295 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
La4Sc2
Immm
71
orthorhombic
mmm
5,541.555918
false
[CIF] data_LiV2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51226956 _cell_length_b 2.51226956 _cell_length_c 8.70065925 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 110.33048074 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV2Fe _chemical_formula_sum 'Li1 V2 Fe1' _cell_volume 51.49327472 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 1.43503759 0.00000000 4.47423919 1 Li Li1 1 0.00000000 0.00000000 2.34322388 1 V V2 1 1.43503759 0.00000000 8.55432869 1 V V3 1 0.00000000 0.00000000 6.37985636 1 [/CIF]
FeLiV2
Cmm2
35
orthorhombic
mm2
5,310.194565
false
[CIF] data_LaTaCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19691810 _cell_length_b 5.19691810 _cell_length_c 5.19691810 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTaCd2 _chemical_formula_sum 'La1 Ta1 Cd2' _cell_volume 99.24819573 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 5.51216405 5.51216405 5.51216405 1 La La2 1 3.67477603 3.67477603 3.67477603 1 Ta Ta3 1 1.83738801 1.83738801 1.83738801 1 [/CIF]
Cd2LaTa
F-43m
216
cubic
-43m
9,113.059342
false
[CIF] data_FeNiPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53479378 _cell_length_b 4.53479378 _cell_length_c 2.68811206 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 107.28716537 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeNiPt2 _chemical_formula_sum 'Fe1 Ni1 Pt2' _cell_volume 52.78217978 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 2.68825506 0.00000000 0.00000000 1 Pt Pt2 1 1.34412753 1.82603664 1.34405603 1 Pt Pt3 1 1.34412753 -1.82603664 1.34405603 1 [/CIF]
FeNiPt2
Cmmm
65
orthorhombic
mmm
15,878.179124
false
[CIF] data_CsHg3Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04861150 _cell_length_b 7.04861150 _cell_length_c 7.04861150 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsHg3Se _chemical_formula_sum 'Cs1 Hg3 Se1' _cell_volume 350.19563001 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 3.52430575 3.52430575 3.52430575 1 Hg Hg1 1 3.52430575 0.00000000 3.52430575 1 Hg Hg2 1 3.52430575 3.52430575 0.00000000 1 Hg Hg3 1 0.00000000 3.52430575 3.52430575 1 Se Se4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CsHg3Se
Pm-3m
221
cubic
m-3m
3,858.053437
false
[CIF] data_Ba2TiAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77493505 _cell_length_b 3.77493505 _cell_length_c 9.67025502 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2TiAl _chemical_formula_sum 'Ba2 Ti1 Al1' _cell_volume 137.80243596 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 6.44018522 1 Ba Ba1 1 1.88746753 1.88746753 8.94793561 1 Ba Ba2 1 0.00000000 0.00000000 3.11137274 1 Ti Ti3 1 1.88746753 1.88746753 5.67614408 1 [/CIF]
AlBa2Ti
P4mm
99
tetragonal
4mm
4,211.555588
false
[CIF] data_Li4Mn7(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63916800 _cell_length_b 8.30625638 _cell_length_c 9.74704766 _cell_angle_alpha 102.62277168 _cell_angle_beta 106.48257049 _cell_angle_gamma 101.13725253 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mn7(PO4)6 _chemical_formula_sum 'Li4 Mn7 P6 O24' _cell_volume 483.90892844 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.91783016 4.95530167 7.92153446 1 Li Li1 1 -0.43988944 1.66731627 5.97424805 1 Li Li2 1 -0.11148813 3.03795862 3.50109102 1 Li Li3 1 2.75539706 3.75703982 3.02107309 1 Mn Mn4 1 -2.25132696 4.64066842 4.90859090 1 Mn Mn5 1 -0.21718405 5.82741920 2.50119453 1 Mn Mn6 1 0.05767010 0.00762446 0.12732687 1 Mn Mn7 1 0.94747774 2.16435484 8.16813022 1 Mn Mn8 1 1.38397042 3.26226525 0.75770087 1 Mn Mn9 1 2.50363151 -0.31928981 6.42580815 1 Mn Mn10 1 4.42642102 0.83160005 4.08353745 1 P P11 1 -2.59337168 2.55430959 7.42965761 1 P P12 1 -0.80893549 -0.88098562 6.91552964 1 P P13 1 1.00650721 4.56973276 5.62450831 1 P P14 1 1.23692783 0.85329482 3.35089593 1 P P15 1 3.08358468 6.32737290 2.03766819 1 P P16 1 4.89682033 2.85822606 1.46592697 1 O O17 1 -2.94249317 3.86875774 8.16596592 1 O O18 1 -2.20925221 2.73914187 5.92429034 1 O O19 1 -1.89976613 5.89398819 6.47869929 1 O O20 1 -1.91671192 -0.30078114 5.98556142 1 O O21 1 -1.40555318 -1.08849732 8.35483218 1 O O22 1 -1.31481412 1.93785476 8.09044804 1 O O23 1 -0.53886664 3.89000839 1.50909666 1 O O24 1 -0.09628947 4.79138092 4.48800172 1 O O25 1 -0.07692977 1.11637535 4.13154550 1 O O26 1 0.41421469 0.09545029 6.93269198 1 O O27 1 0.61265987 3.27373249 6.36745261 1 O O28 1 1.00014985 5.70941392 6.69275904 1 O O29 1 1.07032695 -0.23175899 2.23752586 1 O O30 1 1.58589691 2.21925549 2.68197597 1 O O31 1 1.84991422 5.35063247 2.01866351 1 O O32 1 2.32595875 4.44654329 4.85806082 1 O O33 1 2.31983335 0.43320628 4.38940098 1 O O34 1 2.86697041 1.52955406 7.51387740 1 O O35 1 3.62417230 3.48611949 0.83636682 1 O O36 1 3.62317391 6.55122987 0.55577728 1 O O37 1 4.21286384 5.64402704 2.89134045 1 O O38 1 4.27310848 -0.47088982 2.55563287 1 O O39 1 4.55108611 2.67277182 2.99162254 1 O O40 1 5.35082865 1.60692679 0.71961997 1 [/CIF]
Li4Mn7O24P6
P1
1
triclinic
1
3,370.288171
false
[CIF] data_Nb2TlAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11393631 _cell_length_b 4.84729510 _cell_length_c 5.44966604 _cell_angle_alpha 90.00000000 _cell_angle_beta 103.70678698 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2TlAs _chemical_formula_sum 'Nb2 Tl1 As1' _cell_volume 79.91555025 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.66639544 0.00000000 4.30511469 1 Nb Nb1 1 -0.94675047 2.42364755 5.13758306 1 Nb Nb2 1 2.25832796 0.00000000 1.20358164 1 Tl Tl3 1 0.79743254 2.42364755 2.58988391 1 [/CIF]
AsNb2Tl
Pm
6
monoclinic
m
9,664.527649
false
[CIF] data_NaHgOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86712878 _cell_length_b 5.86712878 _cell_length_c 5.86712878 _cell_angle_alpha 145.30871383 _cell_angle_beta 145.30871383 _cell_angle_gamma 49.87470833 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHgOs _chemical_formula_sum 'Na1 Hg1 Os1' _cell_volume 65.11194370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01442522 1 Na Na1 1 -0.00000000 0.00000000 3.54445427 1 Os Os2 1 0.00000000 0.00000000 7.08138533 1 [/CIF]
HgNaOs
I4mm
107
tetragonal
4mm
10,553.321695
false
[CIF] data_NbTlRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98196450 _cell_length_b 2.98196450 _cell_length_c 7.74835509 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTlRh2 _chemical_formula_sum 'Nb1 Tl1 Rh2' _cell_volume 68.89924360 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 1.49098225 1.49098225 1.78228043 1 Rh Rh2 1 1.49098225 1.49098225 5.96607466 1 Tl Tl3 1 0.00000000 0.00000000 3.87417754 1 [/CIF]
NbRh2Tl
P4/mmm
123
tetragonal
4/mmm
12,125.716286
false
[CIF] data_Zr2AsCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65998402 _cell_length_b 3.65998402 _cell_length_c 5.97646127 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AsCl _chemical_formula_sum 'Zr2 As1 Cl1' _cell_volume 80.05758528 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 1.82999201 1.82999201 2.61882538 1 Cl Cl1 1 0.00000000 0.00000000 4.95690297 1 Zr Zr2 1 1.82999201 1.82999201 5.68082241 1 Zr Zr3 1 0.00000000 0.00000000 1.68460235 1 [/CIF]
AsClZr2
P4mm
99
tetragonal
4mm
6,073.67234
false
[CIF] data_K2BeIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32422995 _cell_length_b 5.32422995 _cell_length_c 5.32422995 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2BeIr _chemical_formula_sum 'K2 Be1 Ir1' _cell_volume 106.72235835 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 3.76479910 3.76479910 3.76479910 1 K K2 1 5.64719865 5.64719865 5.64719865 1 K K3 1 1.88239955 1.88239955 1.88239955 1 [/CIF]
BeIrK2
Fm-3m
225
cubic
m-3m
4,347.705902
false
[CIF] data_CdRuF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24280974 _cell_length_b 4.24280974 _cell_length_c 4.24280974 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdRuF3 _chemical_formula_sum 'Cd1 Ru1 F3' _cell_volume 76.37666159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.12140487 2.12140487 2.12140487 1 F F1 1 2.12140487 0.00000000 0.00000000 1 F F2 1 0.00000000 2.12140487 0.00000000 1 F F3 1 0.00000000 0.00000000 2.12140487 1 Ru Ru4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdF3Ru
Pm-3m
221
cubic
m-3m
5,880.543916
false
[CIF] data_CeHf2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63581681 _cell_length_b 6.63581681 _cell_length_c 6.63581681 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeHf2O4 _chemical_formula_sum 'Ce2 Hf4 O8' _cell_volume 206.61800669 _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 Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 Ce Ce1 1 2.34611553 2.34611553 2.34611553 1 Hf Hf2 1 3.51917330 3.51917330 5.86528883 1 Hf Hf3 1 3.51917330 5.86528883 3.51917330 1 Hf Hf4 1 5.86528883 5.86528883 5.86528883 1 Hf Hf5 1 5.86528883 3.51917330 3.51917330 1 O O6 1 3.69439863 5.69006350 5.69006350 1 O O7 1 3.69439863 3.69439863 3.69439863 1 O O8 1 5.69006350 3.69439863 5.69006350 1 O O9 1 6.04051417 6.04051417 8.03617903 1 O O10 1 5.69006350 5.69006350 3.69439863 1 O O11 1 6.04051417 8.03617903 6.04051417 1 O O12 1 8.03617903 8.03617903 8.03617903 1 O O13 1 8.03617903 6.04051417 6.04051417 1 [/CIF]
Ce2Hf4O8
Fd-3m
227
cubic
m-3m
9,018.748184
false
[CIF] data_Cr2PdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39805102 _cell_length_b 4.39805102 _cell_length_c 3.11110622 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2PdPt _chemical_formula_sum 'Cr2 Pd1 Pt1' _cell_volume 60.17766958 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.19902551 0.00000000 1.55555311 1 Cr Cr1 1 0.00000000 2.19902551 1.55555311 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 2.19902551 2.19902551 0.00000000 1 [/CIF]
Cr2PdPt
P4/mmm
123
tetragonal
4/mmm
11,189.238237
false
[CIF] data_Cd2AgAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00018706 _cell_length_b 5.00018706 _cell_length_c 5.00018706 _cell_angle_alpha 126.96657182 _cell_angle_beta 126.96657182 _cell_angle_gamma 78.30522811 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2AgAu _chemical_formula_sum 'Cd2 Ag1 Au1' _cell_volume 77.29384778 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.00000000 1 Au Au1 1 0.00000000 0.00000000 3.87747975 1 Cd Cd2 1 0.00000000 2.23237782 1.93873988 1 Cd Cd3 1 2.23237782 -0.00000000 1.93873987 1 [/CIF]
AgAuCd2
I4/mmm
139
tetragonal
4/mmm
11,378.858501
false
[CIF] data_NbCoCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70773870 _cell_length_b 6.70773870 _cell_length_c 3.96104522 _cell_angle_alpha 93.19973687 _cell_angle_beta 93.19973687 _cell_angle_gamma 27.28000862 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCoCl2 _chemical_formula_sum 'Nb1 Co1 Cl2' _cell_volume 81.55146835 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70177769 -0.00000000 2.85811976 1 Cl Cl1 1 11.10782756 -0.00000000 1.09638634 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 6.40480262 0.00000000 1.97725305 1 [/CIF]
Cl2CoNb
C2/m
12
monoclinic
2/m
4,535.512808
false
[CIF] data_LiY2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93552810 _cell_length_b 4.03785564 _cell_length_c 7.03578953 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2Bi _chemical_formula_sum 'Li1 Y2 Bi1' _cell_volume 111.80639514 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.51789476 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 1.96776405 2.01892782 1.72608011 1 Y Y3 1 1.96776405 2.01892782 5.30970942 1 [/CIF]
BiLiY2
Pmmm
47
orthorhombic
mmm
5,847.690497
false
[CIF] data_CoIrOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70464637 _cell_length_b 2.70464637 _cell_length_c 7.44257547 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoIrOs2 _chemical_formula_sum 'Co1 Ir1 Os2' _cell_volume 54.44327303 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 3.69700522 1 Ir Ir1 1 1.35232318 1.35232318 5.51643716 1 Os Os2 1 0.00000000 0.00000000 0.00986752 1 Os Os3 1 1.35232318 1.35232318 1.94055324 1 [/CIF]
CoIrOs2
P4mm
99
tetragonal
4mm
19,264.334145
false
[CIF] data_MoRh2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56031564 _cell_length_b 4.56031564 _cell_length_c 4.56031564 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRh2Pb _chemical_formula_sum 'Mo1 Rh2 Pb1' _cell_volume 67.06095137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 1.61231506 1.61231506 1.61231506 1 Rh Rh2 1 3.22463011 3.22463011 3.22463011 1 Rh Rh3 1 4.83694517 4.83694517 4.83694517 1 [/CIF]
MoPbRh2
F-43m
216
cubic
-43m
12,602.956146
false
[CIF] data_Ba2TiNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38649496 _cell_length_b 6.38649496 _cell_length_c 6.38649496 _cell_angle_alpha 137.64316286 _cell_angle_beta 137.64316286 _cell_angle_gamma 61.44995299 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2TiNb _chemical_formula_sum 'Ba2 Ti1 Nb1' _cell_volume 116.90443540 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.30727055 -0.00000000 2.74501016 1 Ba Ba1 1 0.00000000 2.30727055 2.74501016 1 Nb Nb2 1 0.00000000 0.00000000 5.49002032 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba2NbTi
I4/mmm
139
tetragonal
4/mmm
5,900.831662
false
[CIF] data_Hf2NbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69607857 _cell_length_b 4.69607857 _cell_length_c 4.69607857 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2NbPt _chemical_formula_sum 'Hf2 Nb1 Pt1' _cell_volume 73.23034242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 4.98094350 4.98094350 4.98094350 1 Hf Hf1 1 1.66031450 1.66031450 1.66031450 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 3.32062900 3.32062900 3.32062900 1 [/CIF]
Hf2NbPt
Fm-3m
225
cubic
m-3m
14,625.064931
false
[CIF] data_HgPdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58766042 _cell_length_b 4.58766042 _cell_length_c 2.81295371 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgPdRu _chemical_formula_sum 'Hg1 Pd1 Ru1' _cell_volume 51.27146716 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 2.29383023 1.32434348 0.09546943 1 Pd Pd1 1 0.00000002 2.64868697 0.89017304 1 Ru Ru2 1 0.00000000 0.00000000 1.82731124 1 [/CIF]
HgPdRu
P3m1
156
trigonal
3m
13,216.567031
false
[CIF] data_CrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06901550 _cell_length_b 5.06901550 _cell_length_c 6.24714396 _cell_angle_alpha 104.44638909 _cell_angle_beta 104.44638909 _cell_angle_gamma 30.80007010 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrOs _chemical_formula_sum 'Cr3 Os3' _cell_volume 79.39374037 _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 Cr Cr0 1 0.02361269 -0.00000000 0.02858951 1 Cr Cr1 1 3.36349783 0.00000000 1.66269518 1 Cr Cr2 1 5.96385689 -0.00000000 1.98429171 1 Os Os3 1 -0.45884776 -0.00000000 3.63939524 1 Os Os4 1 2.17922099 -0.00000000 4.00704094 1 Os Os5 1 5.52551793 -0.00000000 5.77536436 1 [/CIF]
Cr3Os3
Cm
8
monoclinic
m
15,198.650427
false