Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files
xet
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_ZnGeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21500434 _cell_length_b 4.21500434 _cell_length_c 3.17091286 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGeRh2 _chemical_formula_sum 'Zn1 Ge1 Rh2' _cell_volume 56.33526734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.10750217 2.10750217 0.00000000 1 Rh Rh1 1 2.10750217 0.00000000 1.58545643 1 Rh Rh2 1 0.00000000 2.10750217 1.58545643 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GeRh2Zn
P4/mmm
123
tetragonal
4/mmm
10,134.76699
false
[CIF] data_MnTlCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29105660 _cell_length_b 4.29105660 _cell_length_c 4.29105660 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnTlCr2 _chemical_formula_sum 'Mn1 Tl1 Cr2' _cell_volume 55.86987904 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 1.51711761 1.51711761 1.51711761 1 Mn Mn2 1 3.03423522 3.03423522 3.03423522 1 Tl Tl3 1 4.55135283 4.55135283 4.55135283 1 [/CIF]
Cr2MnTl
F-43m
216
cubic
-43m
10,798.239504
false
[CIF] data_Tm(CoSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55074218 _cell_length_b 5.55074218 _cell_length_c 5.55074218 _cell_angle_alpha 139.47680180 _cell_angle_beta 139.47680180 _cell_angle_gamma 58.64856874 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm(CoSi)2 _chemical_formula_sum 'Tm1 Co2 Si2' _cell_volume 71.52918631 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.92226076 0.00000000 2.41973996 1 Co Co1 1 0.00000000 1.92226076 2.41973996 1 Si Si2 1 0.00000000 -0.00000000 6.07020641 1 Si Si3 1 0.00000000 0.00000000 3.60875343 1 Tm Tm4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Co2Si2Tm
I4/mmm
139
tetragonal
4/mmm
7,962.032981
false
[CIF] data_LaBe2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33424144 _cell_length_b 4.33424144 _cell_length_c 5.20082282 _cell_angle_alpha 106.13905754 _cell_angle_beta 106.13905754 _cell_angle_gamma 48.14034943 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBe2Re _chemical_formula_sum 'La1 Be2 Re1' _cell_volume 69.31166526 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.57569017 0.00000000 2.11116658 1 Be Be1 1 0.75569098 -0.00000000 2.84277811 1 La La2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 3.16569058 -0.00000000 2.47697234 1 [/CIF]
Be2LaRe
C2/m
12
monoclinic
2/m
8,220.724692
false
[CIF] data_ScSnW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66965731 _cell_length_b 4.66965731 _cell_length_c 4.66965731 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSnW _chemical_formula_sum 'Sc1 Sn1 W1' _cell_volume 72.00124953 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 4.95291953 4.95291953 4.95291953 1 W W2 1 1.65097318 1.65097318 1.65097318 1 [/CIF]
ScSnW
F-43m
216
cubic
-43m
8,014.404562
false
[CIF] data_NiAs2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09862890 _cell_length_b 5.09862890 _cell_length_c 5.09862890 _cell_angle_alpha 134.45219881 _cell_angle_beta 134.45219881 _cell_angle_gamma 66.38256083 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiAs2Au _chemical_formula_sum 'Ni1 As2 Au1' _cell_volume 66.48185167 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.97365691 0.00000000 2.13338777 1 As As1 1 0.00000000 -0.00000000 4.26677554 1 Au Au2 1 -0.00000000 1.97365691 2.13338777 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2AuNi
I-4m2
119
tetragonal
-42m
10,128.385971
false
[CIF] data_ZnAgCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87280323 _cell_length_b 4.87280323 _cell_length_c 3.41651278 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.86448783 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnAgCl2 _chemical_formula_sum 'Zn1 Ag1 Cl2' _cell_volume 81.11316759 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 3.41950058 0.00000000 0.00000000 1 Cl Cl1 1 1.70975029 -1.73574387 1.70825639 1 Cl Cl2 1 1.70975029 1.73574387 1.70825639 1 Zn Zn3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
AgCl2Zn
Cmmm
65
orthorhombic
mmm
4,998.295584
false
[CIF] data_Zr2BRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44192726 _cell_length_b 4.24378020 _cell_length_c 4.45808183 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2BRh _chemical_formula_sum 'Zr2 B1 Rh1' _cell_volume 65.11823280 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 2.12189010 2.22904092 1 Zr Zr2 1 1.72096363 2.12189010 0.00000000 1 Zr Zr3 1 1.72096363 0.00000000 2.22904092 1 [/CIF]
BRhZr2
Pmmm
47
orthorhombic
mmm
7,552.304497
false
[CIF] data_Be2SnCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62883735 _cell_length_b 4.62883735 _cell_length_c 4.62883735 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2SnCl _chemical_formula_sum 'Be2 Sn1 Cl1' _cell_volume 70.12950353 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 4.90962342 4.90962342 4.90962342 1 Be Be1 1 1.63654114 1.63654114 1.63654114 1 Cl Cl2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 3.27308228 3.27308228 3.27308228 1 [/CIF]
Be2ClSn
Fm-3m
225
cubic
m-3m
4,077.083543
false
[CIF] data_Y2Ti2Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.39728813 _cell_length_b 10.39728813 _cell_length_c 10.39728813 _cell_angle_alpha 160.28516065 _cell_angle_beta 160.28516065 _cell_angle_gamma 28.02210360 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Ti2Tl _chemical_formula_sum 'Y2 Ti2 Tl1' _cell_volume 127.84846285 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 1.77998404 -0.00000000 5.04397943 1 Ti Ti1 1 0.00000000 1.77998404 5.04397943 1 Tl Tl2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 0.00000000 -0.00000000 7.91826267 1 Y Y4 1 -0.00000000 -0.00000000 12.25765507 1 [/CIF]
Ti2TlY2
I4/mmm
139
tetragonal
4/mmm
6,207.50346
false
[CIF] data_NbFeTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66867174 _cell_length_b 4.66867174 _cell_length_c 3.36262200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbFeTe2 _chemical_formula_sum 'Nb1 Fe1 Te2' _cell_volume 73.29337643 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 2.33433587 2.33433587 0.00000000 1 Te Te2 1 2.33433587 0.00000000 1.68131100 1 Te Te3 1 0.00000000 2.33433587 1.68131100 1 [/CIF]
FeNbTe2
P4/mmm
123
tetragonal
4/mmm
9,151.960506
false
[CIF] data_HfAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12970731 _cell_length_b 5.12970731 _cell_length_c 5.12970731 _cell_angle_alpha 144.75642098 _cell_angle_beta 133.35468346 _cell_angle_gamma 59.78681242 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAg2 _chemical_formula_sum 'Hf1 Ag2' _cell_volume 56.10321388 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.94210627 1 Ag Ag1 1 0.00000000 0.00000000 5.95233542 1 Hf Hf2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2Hf
Immm
71
orthorhombic
mmm
11,668.285878
false
[CIF] data_TaOs2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50159595 _cell_length_b 4.50159595 _cell_length_c 4.50159595 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaOs2Cl _chemical_formula_sum 'Ta1 Os2 Cl1' _cell_volume 64.50368641 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 4.77466353 4.77466353 4.77466353 1 Os Os2 1 1.59155451 1.59155451 1.59155451 1 Ta Ta3 1 3.18310902 3.18310902 3.18310902 1 [/CIF]
ClOs2Ta
Fm-3m
225
cubic
m-3m
15,365.180871
false
[CIF] data_ScAg2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12520052 _cell_length_b 5.00194369 _cell_length_c 5.33857733 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.94659565 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAg2Sn _chemical_formula_sum 'Sc1 Ag2 Sn1' _cell_volume 83.40489310 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.88987336 2.50097185 4.04702317 1 Ag Ag1 1 2.05398654 2.50097185 1.28847338 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 1.47192995 0.00000000 2.66774828 1 [/CIF]
Ag2ScSn
P2/m
10
monoclinic
2/m
7,553.661873
false
[CIF] data_ZrSiPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95028133 _cell_length_b 4.95028133 _cell_length_c 3.11248249 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSiPb _chemical_formula_sum 'Zr1 Si1 Pb1' _cell_volume 66.05372449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 2.47514069 1.42902311 0.24946675 1 Si Si1 1 0.00000000 0.00000000 1.00865317 1 Zr Zr2 1 0.00000002 2.85804624 1.85436257 1 [/CIF]
PbSiZr
P3m1
156
trigonal
3m
8,208.19394
false
[CIF] data_NaCrCdTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52719704 _cell_length_b 4.52719704 _cell_length_c 4.52719704 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCrCdTc _chemical_formula_sum 'Na1 Cr1 Cd1 Tc1' _cell_volume 65.61047689 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.80181760 4.80181759 4.80181759 1 Cr Cr1 1 1.60060587 1.60060587 1.60060587 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 3.20121173 3.20121173 3.20121173 1 [/CIF]
CdCrNaTc
F-43m
216
cubic
-43m
7,246.059684
false
[CIF] data_MoAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04689322 _cell_length_b 3.38538042 _cell_length_c 6.44894475 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoAs _chemical_formula_sum 'Mo4 As4' _cell_volume 132.01656665 _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 As As0 1 4.15964666 0.84634511 0.43951242 1 As As1 1 1.88724656 2.53903532 6.00943233 1 As As2 1 1.13620005 0.84634511 2.78495996 1 As As3 1 4.91069317 2.53903532 3.66398479 1 Mo Mo4 1 3.10497070 0.84634511 4.41166829 1 Mo Mo5 1 2.94192252 2.53903532 2.03727646 1 Mo Mo6 1 0.08152409 0.84634511 5.26174884 1 Mo Mo7 1 5.96536913 2.53903532 1.18719591 1 [/CIF]
As4Mo4
Pnma
62
orthorhombic
mmm
8,597.574676
false
[CIF] data_CdGeBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39809450 _cell_length_b 4.32904597 _cell_length_c 6.35793671 _cell_angle_alpha 90.00000000 _cell_angle_beta 109.09284869 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdGeBr2 _chemical_formula_sum 'Cd1 Ge1 Br2' _cell_volume 114.39315838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.06934666 2.16452299 0.31307090 1 Br Br1 1 -0.33294591 0.00000000 3.92069940 1 Cd Cd2 1 1.43937996 2.16452299 3.07169582 1 Ge Ge3 1 2.69993433 0.00000000 1.70681138 1 [/CIF]
Br2CdGe
Pm
6
monoclinic
m
5,005.9973
false
[CIF] data_Ni2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02522024 _cell_length_b 4.02522024 _cell_length_c 5.10880825 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2Ge _chemical_formula_sum 'Ni4 Ge2' _cell_volume 71.68520484 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 2.32396199 3.83160619 1 Ge Ge1 1 2.01261012 1.16198100 1.27720206 1 Ni Ni2 1 0.00000000 0.00000000 2.55440413 1 Ni Ni3 1 2.01261012 1.16198100 3.83160619 1 Ni Ni4 1 0.00000000 0.00000000 0.00000000 1 Ni Ni5 1 -0.00000000 2.32396199 1.27720206 1 [/CIF]
Ge2Ni4
P6_3/mmc
194
hexagonal
6/mmm
8,803.82449
false
[CIF] data_TiCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13887809 _cell_length_b 6.13887809 _cell_length_c 6.34810739 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCl3 _chemical_formula_sum 'Ti2 Cl6' _cell_volume 207.18242636 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 3.95722548 0.00000000 1.39842962 1 Cl Cl1 1 1.09082631 1.88936658 1.39842962 1 Cl Cl2 1 -1.97861274 3.42705779 1.39842962 1 Cl Cl3 1 1.97861274 3.42705779 4.94967777 1 Cl Cl4 1 -1.09082631 1.88936658 4.94967777 1 Cl Cl5 1 2.18165261 0.00000000 4.94967777 1 Ti Ti6 1 3.06943905 1.77214146 0.00000000 1 Ti Ti7 1 -0.00000000 3.54428292 0.00000000 1 [/CIF]
Cl6Ti2
P-31m
162
trigonal
-3m
2,472.426791
false
[CIF] data_LiSc2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27973311 _cell_length_b 5.27973311 _cell_length_c 3.02002612 _cell_angle_alpha 90.92745322 _cell_angle_beta 90.92745322 _cell_angle_gamma 102.56473107 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc2Nb _chemical_formula_sum 'Li1 Sc2 Nb1' _cell_volume 82.14130853 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 3.30238239 -0.00000000 0.00000000 1 Sc Sc2 1 1.61211469 2.05972403 1.50950736 1 Sc Sc3 1 1.61211469 -2.05972402 1.50950736 1 [/CIF]
LiNbSc2
C2/m
12
monoclinic
2/m
3,836.103626
false
[CIF] data_YbGdOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78265955 _cell_length_b 4.78265955 _cell_length_c 4.78265955 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbGdOs2 _chemical_formula_sum 'Yb1 Gd1 Os2' _cell_volume 77.35589288 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Os Os1 1 1.69092550 1.69092550 1.69092550 1 Os Os2 1 5.07277650 5.07277650 5.07277650 1 Yb Yb3 1 3.38185100 3.38185100 3.38185100 1 [/CIF]
GdOs2Yb
Fm-3m
225
cubic
m-3m
15,257.420542
false
[CIF] data_LiTiZnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41252247 _cell_length_b 4.41252247 _cell_length_c 4.41252247 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiZnAu _chemical_formula_sum 'Li1 Ti1 Zn1 Au1' _cell_volume 60.74993139 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.12012456 3.12012456 3.12012456 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 4.68018684 4.68018684 4.68018684 1 Zn Zn3 1 1.56006228 1.56006228 1.56006228 1 [/CIF]
AuLiTiZn
F-43m
216
cubic
-43m
8,669.105296
false
[CIF] data_SiSbP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63734593 _cell_length_b 6.63734593 _cell_length_c 6.63734593 _cell_angle_alpha 32.23513552 _cell_angle_beta 32.23513552 _cell_angle_gamma 32.23513552 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiSbP2 _chemical_formula_sum 'Si1 Sb1 P2' _cell_volume 73.94300613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 -0.00000000 0.00000000 13.87426891 1 P P1 1 0.00000000 0.00000000 4.98700518 1 Sb Sb2 1 -0.00000000 -0.00000000 9.43063705 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
P2SbSi
R-3m
166
trigonal
-3m
4,756.23874
false
[CIF] data_TiSbAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60446867 _cell_length_b 4.60446867 _cell_length_c 4.60446867 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSbAs _chemical_formula_sum 'Ti1 Sb1 As1' _cell_volume 69.02772636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62792551 1.62792551 1.62792551 1 Sb Sb1 1 3.25585102 3.25585102 3.25585102 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsSbTi
F-43m
216
cubic
-43m
5,882.889751
false
[CIF] data_MnSi2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76897895 _cell_length_b 2.76897895 _cell_length_c 6.66144369 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSi2P _chemical_formula_sum 'Mn1 Si2 P1' _cell_volume 51.07491700 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.38448948 1.38448948 3.41407955 1 P P1 1 0.00000000 0.00000000 4.65995245 1 Si Si2 1 1.38448948 1.38448948 0.00906762 1 Si Si3 1 0.00000000 0.00000000 1.90906591 1 [/CIF]
MnPSi2
P4mm
99
tetragonal
4mm
4,619.3722
false
[CIF] data_MgAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12299571 _cell_length_b 4.54282473 _cell_length_c 5.66215037 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.66021249 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAs _chemical_formula_sum 'Mg2 As2' _cell_volume 80.16632687 _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 2.13154338 3.40711855 4.13255380 1 As As1 1 0.62998452 1.13570618 1.51804686 1 Mg Mg2 1 2.16203722 3.40711855 1.28577260 1 Mg Mg3 1 0.59949068 1.13570618 4.36482807 1 [/CIF]
As2Mg2
P2_1/m
11
monoclinic
2/m
4,110.694656
false
[CIF] data_AgH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92877870 _cell_length_b 2.92877870 _cell_length_c 2.92085024 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgH _chemical_formula_sum 'Ag1 H1' _cell_volume 21.69766691 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.69093117 1.46042512 1 H H1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgH
P-6m2
187
hexagonal
-6m2
8,332.375407
false
[CIF] data_KEu(WO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.75231541 _cell_length_b 7.75231541 _cell_length_c 7.48463104 _cell_angle_alpha 117.47596911 _cell_angle_beta 117.47596911 _cell_angle_gamma 88.96685235 _symmetry_Int_Tables_number 1 _chemical_formula_structural KEu(WO4)2 _chemical_formula_sum 'K2 Eu2 W4 O16' _cell_volume 343.04487296 _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 K K0 1 4.32087200 2.24314071 1.42724550 1 K K1 1 1.90078800 -2.24314071 4.28173650 1 Eu Eu2 1 1.90078800 2.45412231 4.28173650 1 Eu Eu3 1 4.32087200 -2.45412231 1.42724550 1 W W4 1 1.11494766 0.05478243 1.22810479 1 W W5 1 5.10671234 -0.05478243 4.48087721 1 W W6 1 7.52679634 0.05478243 1.62638621 1 W W7 1 -1.30513634 -0.05478243 4.08259579 1 O O8 1 2.52583417 -0.94877078 1.80792613 1 O O9 1 -0.07652135 -0.67359298 2.52598476 1 O O10 1 -2.49660535 0.67359298 5.38047576 1 O O11 1 1.04470029 4.25659178 5.54942737 1 O O12 1 0.10575017 0.94877078 4.66241713 1 O O13 1 6.11590983 -0.94877078 1.04656487 1 O O14 1 1.32484340 1.67282768 2.09982638 1 O O15 1 8.71826535 -0.67359298 0.32850624 1 O O16 1 3.69582583 0.94877078 3.90105587 1 O O17 1 -1.09524060 -1.67282768 4.95431738 1 O O18 1 6.29818135 0.67359298 3.18299724 1 O O19 1 2.75687571 4.25659178 3.01404563 1 O O20 1 3.46478429 -4.25659178 2.69493637 1 O O21 1 5.17695971 -4.25659178 0.15955463 1 O O22 1 7.31690060 1.67282768 0.75466462 1 O O23 1 4.89681660 -1.67282768 3.60915562 1 [/CIF]
Eu2K2O16W4
C2/c
15
monoclinic
2/m
6,648.427288
false
[CIF] data_KHfTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71667119 _cell_length_b 4.71667119 _cell_length_c 4.71667119 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHfTcRu _chemical_formula_sum 'K1 Hf1 Tc1 Ru1' _cell_volume 74.19793282 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 1.66759509 1.66759509 1.66759509 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 5.00278527 5.00278527 5.00278527 1 Tc Tc3 1 3.33519018 3.33519018 3.33519018 1 [/CIF]
HfKRuTc
F-43m
216
cubic
-43m
9,345.033463
false
[CIF] data_Zr2ReRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51548134 _cell_length_b 5.51548134 _cell_length_c 5.51548134 _cell_angle_alpha 143.95343635 _cell_angle_beta 132.18080497 _cell_angle_gamma 61.31385275 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ReRh _chemical_formula_sum 'Zr2 Re1 Rh1' _cell_volume 72.39754752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 -0.00000000 2.23539550 0.01287053 1 Rh Rh1 1 -0.00000000 0.00000000 2.39058173 1 Zr Zr2 1 1.70650882 -0.00000000 0.05024689 1 Zr Zr3 1 0.00000000 0.00000000 7.03553033 1 [/CIF]
ReRhZr2
Imm2
44
orthorhombic
mm2
10,815.899976
false
[CIF] data_SnSbTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46873741 _cell_length_b 5.46873741 _cell_length_c 3.83430910 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnSbTe2 _chemical_formula_sum 'Sn1 Sb1 Te2' _cell_volume 114.67302297 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.73436871 2.73436871 0.00000000 1 Sn Sn1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 0.00000000 2.73436871 1.91715455 1 Te Te3 1 2.73436871 0.00000000 1.91715455 1 [/CIF]
SbSnTe2
P4/mmm
123
tetragonal
4/mmm
7,177.62014
false
[CIF] data_CuOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66540748 _cell_length_b 2.66540748 _cell_length_c 4.33419196 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuOs _chemical_formula_sum 'Cu1 Os1' _cell_volume 26.66649886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 1.33270373 0.76943687 2.16709598 1 [/CIF]
CuOs
P-6m2
187
hexagonal
-6m2
15,802.834835
false
[CIF] data_Tl(NiSe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.27059365 _cell_length_b 7.27059365 _cell_length_c 7.27059365 _cell_angle_alpha 148.95691936 _cell_angle_beta 148.95691936 _cell_angle_gamma 44.47472251 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl(NiSe)2 _chemical_formula_sum 'Tl1 Ni2 Se2' _cell_volume 101.90101129 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.94561547 3.36491801 1 Ni Ni1 1 1.94561547 -0.00000000 3.36491801 1 Se Se2 1 0.00000000 0.00000000 8.73880877 1 Se Se3 1 0.00000000 -0.00000000 4.72086328 1 Tl Tl4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ni2Se2Tl
I4/mmm
139
tetragonal
4/mmm
7,816.842452
false
[CIF] data_LaY2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49572058 _cell_length_b 4.49572058 _cell_length_c 5.05006364 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY2Os _chemical_formula_sum 'La1 Y2 Os1' _cell_volume 102.06937910 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Os Os1 1 2.24786029 2.24786029 0.00000000 1 Y Y2 1 2.24786029 0.00000000 2.52503182 1 Y Y3 1 0.00000000 2.24786029 2.52503182 1 [/CIF]
LaOsY2
P4/mmm
123
tetragonal
4/mmm
8,247.38612
false
[CIF] data_KRePt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09253048 _cell_length_b 5.09253048 _cell_length_c 2.73237411 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KRePt2 _chemical_formula_sum 'K1 Re1 Pt2' _cell_volume 70.86102592 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.00000000 2.54626524 1.36618706 1 Pt Pt2 1 2.54626524 0.00000000 1.36618706 1 Re Re3 1 2.54626524 2.54626524 0.00000000 1 [/CIF]
KPt2Re
P4/mmm
123
tetragonal
4/mmm
14,422.843106
false
[CIF] data_MnV2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82598283 _cell_length_b 3.82598283 _cell_length_c 4.11072178 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV2Pb _chemical_formula_sum 'Mn1 V2 Pb1' _cell_volume 60.17333989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 1.91299142 1.91299142 0.00000000 1 V V2 1 1.91299142 0.00000000 2.05536089 1 V V3 1 0.00000000 1.91299142 2.05536089 1 [/CIF]
MnPbV2
P4/mmm
123
tetragonal
4/mmm
10,045.498013
false
[CIF] data_TaCd2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00917023 _cell_length_b 5.38414245 _cell_length_c 5.40122304 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.70202163 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCd2Sb _chemical_formula_sum 'Ta1 Cd2 Sb1' _cell_volume 85.98742226 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.02855994 2.69207122 3.93991959 1 Cd Cd1 1 2.03471611 2.69207122 1.36735589 1 Sb Sb2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 1.00307808 0.00000000 2.65363774 1 [/CIF]
Cd2SbTa
P2/m
10
monoclinic
2/m
10,187.350097
false
[CIF] data_VHgCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04810211 _cell_length_b 6.04810211 _cell_length_c 6.04810211 _cell_angle_alpha 140.69959157 _cell_angle_beta 140.69959157 _cell_angle_gamma 56.79259324 _symmetry_Int_Tables_number 1 _chemical_formula_structural VHgCl2 _chemical_formula_sum 'V1 Hg1 Cl2' _cell_volume 88.03102961 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.03383702 2.66019516 1 Cl Cl1 1 0.00000000 0.00000000 0.00000000 1 Hg Hg2 1 2.03383702 -0.00000000 2.66019516 1 V V3 1 0.00000000 0.00000000 5.32039031 1 [/CIF]
Cl2HgV
I-4m2
119
tetragonal
-42m
6,082.174293
false
[CIF] data_YBeTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18773737 _cell_length_b 4.18773737 _cell_length_c 6.17684461 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBeTe2 _chemical_formula_sum 'Y1 Be1 Te2' _cell_volume 108.32421512 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.98166385 1 Te Te1 1 2.09386868 2.09386868 5.52045931 1 Te Te2 1 0.00000000 0.00000000 2.44949518 1 Y Y3 1 2.09386868 2.09386868 2.49049325 1 [/CIF]
BeTe2Y
P4mm
99
tetragonal
4mm
5,413.06749
false
[CIF] data_Y2NCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.69316151 _cell_length_b 8.69316151 _cell_length_c 10.97526975 _cell_angle_alpha 122.28841291 _cell_angle_beta 122.28841291 _cell_angle_gamma 25.59382767 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2NCl3 _chemical_formula_sum 'Y4 N2 Cl6' _cell_volume 299.75735413 _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 Y Y0 1 0.57798333 0.00000000 2.68004412 1 Y Y1 1 10.36436756 0.00000000 6.50205697 1 Y Y2 1 6.84232685 0.00000000 0.39202981 1 Y Y3 1 4.10002403 0.00000000 8.79007129 1 N N4 1 8.82939600 0.00000000 1.44628193 1 N N5 1 2.11295488 0.00000000 7.73581917 1 Cl Cl6 1 14.74939432 0.00000000 2.27524201 1 Cl Cl7 1 -3.80704344 0.00000000 6.90685908 1 Cl Cl8 1 2.67727759 0.00000000 4.48670515 1 Cl Cl9 1 8.26507330 0.00000000 4.69539594 1 Cl Cl10 1 2.97919796 0.00000000 1.04867858 1 Cl Cl11 1 7.96315292 0.00000000 8.13342251 1 [/CIF]
Cl6N2Y4
C2/m
12
monoclinic
2/m
3,303.573471
false
[CIF] data_TiV2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05482666 _cell_length_b 5.05482666 _cell_length_c 5.05482666 _cell_angle_alpha 144.63285252 _cell_angle_beta 132.72709724 _cell_angle_gamma 60.39834550 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2Ni _chemical_formula_sum 'Ti1 V2 Ni1' _cell_volume 54.37952728 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.36879602 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 -0.00000000 2.02664145 2.14157044 1 V V3 1 1.53545378 0.00000000 2.22722558 1 [/CIF]
NiTiV2
Immm
71
orthorhombic
mmm
6,365.049977
false
[CIF] data_TcMoRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38198236 _cell_length_b 4.38198236 _cell_length_c 4.38198236 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcMoRh2 _chemical_formula_sum 'Tc1 Mo1 Rh2' _cell_volume 59.49724773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 3.09852944 3.09852944 3.09852944 1 Rh Rh2 1 4.64779416 4.64779416 4.64779416 1 Tc Tc3 1 1.54926472 1.54926472 1.54926472 1 [/CIF]
MoRh2Tc
F-43m
216
cubic
-43m
11,182.704564
false
[CIF] data_KNbP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89715395 _cell_length_b 4.89715395 _cell_length_c 4.89715395 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNbP3 _chemical_formula_sum 'K1 Nb1 P3' _cell_volume 117.44411807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 2.44857697 2.44857697 2.44857697 1 P P2 1 2.44857697 2.44857697 0.00000000 1 P P3 1 2.44857697 0.00000000 2.44857697 1 P P4 1 0.00000000 2.44857697 2.44857697 1 [/CIF]
KNbP3
Pm-3m
221
cubic
m-3m
3,180.221877
false
[CIF] data_Cr2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.01580644 _cell_length_b 6.01580644 _cell_length_c 6.01580644 _cell_angle_alpha 154.85152320 _cell_angle_beta 154.85152320 _cell_angle_gamma 35.86309756 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Pt _chemical_formula_sum 'Cr2 Pt1' _cell_volume 39.26907099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.67997081 1 Cr Cr1 1 -0.00000000 0.00000000 3.76720671 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr2Pt
I4/mmm
139
tetragonal
4/mmm
12,646.7905
false
[CIF] data_Tl2InPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92055193 _cell_length_b 5.92055193 _cell_length_c 3.41145520 _cell_angle_alpha 101.40824091 _cell_angle_beta 101.40824091 _cell_angle_gamma 117.39519037 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2InPd _chemical_formula_sum 'Tl2 In1 Pd1' _cell_volume 98.17579546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.07605221 -0.00000000 0.00000000 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 0.88864329 2.52936939 1.57727886 1 Tl Tl3 1 0.88864329 -2.52936938 1.57727886 1 [/CIF]
InPdTl2
C2/m
12
monoclinic
2/m
10,655.857134
false
[CIF] data_CaNbSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86731887 _cell_length_b 4.86731887 _cell_length_c 4.86731887 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNbSe _chemical_formula_sum 'Ca1 Nb1 Se1' _cell_volume 81.53693818 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 5.16257127 5.16257127 5.16257127 1 Se Se2 1 3.44171418 3.44171418 3.44171418 1 [/CIF]
CaNbSe
F-43m
216
cubic
-43m
4,316.349507
false
[CIF] data_SrNbOs4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31203828 _cell_length_b 5.31203828 _cell_length_c 5.31203828 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNbOs4 _chemical_formula_sum 'Sr1 Nb1 Os4' _cell_volume 105.99090254 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 1.87808914 1.87808914 1.87808914 1 Os Os1 1 2.81775872 2.81775872 4.69459786 1 Os Os2 1 2.81775872 4.69459786 2.81775872 1 Os Os3 1 4.69459786 2.81775872 2.81775872 1 Os Os4 1 4.69459786 4.69459786 4.69459786 1 Sr Sr5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
NbOs4Sr
F-43m
216
cubic
-43m
14,749.459204
false
[CIF] data_CaLa4Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.49141122 _cell_length_b 6.49141122 _cell_length_c 6.49141122 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLa4Mn _chemical_formula_sum 'Ca1 La4 Mn1' _cell_volume 193.42043994 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 5.71488632 5.71488632 3.46535546 1 La La2 1 5.71488632 3.46535546 5.71488632 1 La La3 1 3.46535546 5.71488632 5.71488632 1 La La4 1 3.46535546 3.46535546 3.46535546 1 Mn Mn5 1 6.88518133 6.88518133 6.88518134 1 [/CIF]
CaLa4Mn
F-43m
216
cubic
-43m
5,585.809302
false
[CIF] data_BaMnSnIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88945205 _cell_length_b 4.88945205 _cell_length_c 4.88945205 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMnSnIr _chemical_formula_sum 'Ba1 Mn1 Sn1 Ir1' _cell_volume 82.65432359 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.18604705 5.18604705 5.18604705 1 Ir Ir1 1 3.45736470 3.45736470 3.45736470 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 1.72868235 1.72868235 1.72868235 1 [/CIF]
BaIrMnSn
F-43m
216
cubic
-43m
10,109.211623
false
[CIF] data_Zr2RuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67366283 _cell_length_b 5.67366283 _cell_length_c 5.67366283 _cell_angle_alpha 137.57069541 _cell_angle_beta 137.57069541 _cell_angle_gamma 61.56113866 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2RuPb _chemical_formula_sum 'Zr2 Ru1 Pb1' _cell_volume 82.18631873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 2.05308855 -0.00000000 2.43721689 1 Ru Ru1 1 0.00000000 0.00000000 4.87443378 1 Zr Zr2 1 0.00000000 2.05308855 2.43721689 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PbRuZr2
I-4m2
119
tetragonal
-42m
9,914.745207
false
[CIF] data_CuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.18477550 _cell_length_b 8.18477550 _cell_length_c 4.27435960 _cell_angle_alpha 94.99327572 _cell_angle_beta 94.99327572 _cell_angle_gamma 17.34144280 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuNi _chemical_formula_sum 'Cu4 Ni4' _cell_volume 85.01709800 _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 Cu Cu0 1 12.04276411 0.00000000 1.06444002 1 Cu Cu1 1 1.88168189 0.00000000 1.59666003 1 Cu Cu2 1 13.92444600 -0.00000000 2.66110005 1 Cu Cu3 1 3.76336378 0.00000000 3.19332006 1 Ni Ni4 1 7.90306395 -0.00000000 2.12888004 1 Ni Ni5 1 9.78474584 0.00000000 3.72554007 1 Ni Ni6 1 0.00000000 0.00000000 0.00000000 1 Ni Ni7 1 6.02138206 0.00000000 0.53222001 1 [/CIF]
Cu4Ni4
C2/m
12
monoclinic
2/m
9,550.234198
false
[CIF] data_BaLiMn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05808648 _cell_length_b 6.05808648 _cell_length_c 6.05808648 _cell_angle_alpha 145.99402509 _cell_angle_beta 127.11936773 _cell_angle_gamma 64.37642284 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLiMn2 _chemical_formula_sum 'Ba1 Li1 Mn2' _cell_volume 97.99873147 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 -0.00000000 2.69745591 0.00455470 1 Li Li1 1 -0.00000000 0.00000000 8.02451191 1 Mn Mn2 1 1.77151514 -0.00000000 0.06713098 1 Mn Mn3 1 0.00000000 -0.00000000 2.15775346 1 [/CIF]
BaLiMn2
Imm2
44
orthorhombic
mm2
4,306.343395
false
[CIF] data_Nb3Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55220523 _cell_length_b 4.55220523 _cell_length_c 4.55220523 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Cr _chemical_formula_sum 'Nb3 Cr1' _cell_volume 66.70378891 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.82834279 4.82834279 4.82834279 1 Nb Nb1 1 1.60944760 1.60944759 1.60944760 1 Nb Nb2 1 3.21889519 3.21889519 3.21889519 1 Cr Cr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrNb3
Fm-3m
225
cubic
m-3m
8,232.899284
false
[CIF] data_NiHgBiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82762014 _cell_length_b 4.82762014 _cell_length_c 4.82762014 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiHgBiW _chemical_formula_sum 'Ni1 Hg1 Bi1 W1' _cell_volume 79.55807645 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 5.12046441 5.12046441 5.12046441 1 Hg Hg1 1 3.41364294 3.41364294 3.41364294 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 1.70682147 1.70682147 1.70682147 1 [/CIF]
BiHgNiW
F-43m
216
cubic
-43m
13,610.734243
false
[CIF] data_Sr2ZrNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84155722 _cell_length_b 5.84155722 _cell_length_c 3.46683629 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.04570942 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2ZrNi _chemical_formula_sum 'Sr2 Zr1 Ni1' _cell_volume 112.48230352 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sr Sr1 1 1.71584790 2.36364416 1.73341814 1 Sr Sr2 1 1.71584789 -2.36364415 1.73341814 1 Zr Zr3 1 3.43169579 -0.00000000 0.00000000 1 [/CIF]
NiSr2Zr
Cmmm
65
orthorhombic
mmm
4,800.191218
false
[CIF] data_TiCrOsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34099634 _cell_length_b 4.34099634 _cell_length_c 4.34099634 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCrOsW _chemical_formula_sum 'Ti1 Cr1 Os1 W1' _cell_volume 57.84332661 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.60432192 4.60432192 4.60432192 1 Os Os1 1 3.06954795 3.06954795 3.06954795 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 1.53477398 1.53477397 1.53477398 1 [/CIF]
CrOsTiW
F-43m
216
cubic
-43m
13,605.448954
false
[CIF] data_HgBi3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42970729 _cell_length_b 5.42970729 _cell_length_c 5.42970729 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgBi3Pd _chemical_formula_sum 'Hg1 Bi3 Pd1' _cell_volume 160.07711682 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.71485364 0.00000000 1 Bi Bi1 1 0.00000000 0.00000000 2.71485364 1 Bi Bi2 1 2.71485364 0.00000000 0.00000000 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 Hg Hg4 1 2.71485364 2.71485364 2.71485364 1 [/CIF]
Bi3HgPd
Pm-3m
221
cubic
m-3m
9,688.220807
false
[CIF] data_TiAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56415344 _cell_length_b 5.56415344 _cell_length_c 4.72710700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAl3 _chemical_formula_sum 'Ti2 Al6' _cell_volume 126.74308102 _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 Al Al0 1 0.00000000 1.60225190 3.54533025 1 Al Al1 1 -1.39448587 4.01757228 3.54533025 1 Al Al2 1 1.39448587 4.01757228 3.54533025 1 Al Al3 1 1.38759085 0.80112595 1.18177675 1 Al Al4 1 4.17656259 0.80112595 1.18177675 1 Al Al5 1 2.78207672 3.21644633 1.18177675 1 Ti Ti6 1 2.78207672 1.60623274 3.54533025 1 Ti Ti7 1 0.00000000 3.21246549 1.18177675 1 [/CIF]
Al6Ti2
P6_3/mmc
194
hexagonal
6/mmm
3,375.280248
false
[CIF] data_TlZnRhAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64492208 _cell_length_b 4.64492208 _cell_length_c 4.64492208 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlZnRhAu _chemical_formula_sum 'Tl1 Zn1 Rh1 Au1' _cell_volume 70.86312505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.28445590 3.28445590 3.28445590 1 Rh Rh1 1 1.64222795 1.64222795 1.64222795 1 Tl Tl2 1 4.92668385 4.92668385 4.92668385 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuRhTlZn
F-43m
216
cubic
-43m
13,348.293393
false
[CIF] data_V4C3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35163143 _cell_length_b 4.35163143 _cell_length_c 4.35163143 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V4C3 _chemical_formula_sum 'V4 C3' _cell_volume 82.40552194 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.17581571 0.00000000 2.17581571 1 C C1 1 2.17581571 2.17581571 0.00000000 1 C C2 1 0.00000000 2.17581571 2.17581571 1 V V3 1 0.99406553 3.35756590 0.99406553 1 V V4 1 3.35756590 0.99406553 0.99406553 1 V V5 1 3.35756590 3.35756590 3.35756590 1 V V6 1 0.99406553 0.99406553 3.35756590 1 [/CIF]
C3V4
P-43m
215
cubic
-43m
4,832.12901
false
[CIF] data_BaIn2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98562580 _cell_length_b 4.98562580 _cell_length_c 4.45267719 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 95.07245787 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaIn2Sb _chemical_formula_sum 'Ba1 In2 Sb1' _cell_volume 110.24436332 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.36591504 -0.00000000 0.00000000 1 In In1 1 1.68295752 -1.83895898 2.22633859 1 In In2 1 1.68295752 1.83895898 2.22633859 1 Sb Sb3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
BaIn2Sb
Cmmm
65
orthorhombic
mmm
7,361.31635
false
[CIF] data_MgTa2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04704090 _cell_length_b 3.04704090 _cell_length_c 8.54363332 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTa2Sb _chemical_formula_sum 'Mg1 Ta2 Sb1' _cell_volume 79.32300683 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 0.00000000 0.00000000 4.27181666 1 Ta Ta2 1 1.52352045 1.52352045 6.38004259 1 Ta Ta3 1 1.52352045 1.52352045 2.16359073 1 [/CIF]
MgSbTa2
P4/mmm
123
tetragonal
4/mmm
10,633.594464
false
[CIF] data_LaScCrPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98084103 _cell_length_b 4.98084103 _cell_length_c 4.98084103 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaScCrPt _chemical_formula_sum 'La1 Sc1 Cr1 Pt1' _cell_volume 87.37617830 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 5.28297971 5.28297971 5.28297971 1 La La1 1 3.52198647 3.52198647 3.52198647 1 Pt Pt2 1 1.76099323 1.76099324 1.76099324 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrLaPtSc
F-43m
216
cubic
-43m
8,189.819928
false
[CIF] data_Ta2ZnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03896265 _cell_length_b 3.03896265 _cell_length_c 6.84016425 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2ZnP _chemical_formula_sum 'Ta2 Zn1 P1' _cell_volume 63.17092778 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 1.51948133 1.51948133 1.50004891 1 Ta Ta2 1 1.51948133 1.51948133 5.34011534 1 Zn Zn3 1 0.00000000 0.00000000 3.42008212 1 [/CIF]
PTa2Zn
P4/mmm
123
tetragonal
4/mmm
12,045.750479
false
[CIF] data_KNaFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.29304925 _cell_length_b 6.29304925 _cell_length_c 6.29304925 _cell_angle_alpha 151.87816245 _cell_angle_beta 129.53382236 _cell_angle_gamma 58.76959233 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaFe _chemical_formula_sum 'K1 Na1 Fe1' _cell_volume 89.96491632 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.83330323 1 K K1 1 0.00000000 0.00000000 7.24408995 1 Na Na2 1 0.00000000 -0.00000000 3.85625078 1 [/CIF]
FeKNa
Imm2
44
orthorhombic
mm2
2,176.764863
false
[CIF] data_LaCdP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47396333 _cell_length_b 3.47396333 _cell_length_c 7.15989032 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 92.89438434 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCdP2 _chemical_formula_sum 'La1 Cd1 P2' _cell_volume 86.29834197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.90683654 1 La La1 1 2.39364008 0.00000000 1.45463869 1 P P2 1 0.00000000 0.00000000 6.67089988 1 P P3 1 2.39364008 0.00000000 5.86735069 1 [/CIF]
CdLaP2
Cmm2
35
orthorhombic
mm2
6,027.776297
false
[CIF] data_NaAgOsPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76371337 _cell_length_b 4.76371337 _cell_length_c 4.76371337 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAgOsPb _chemical_formula_sum 'Na1 Ag1 Os1 Pb1' _cell_volume 76.44020976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.68422702 1.68422702 1.68422702 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 3.36845403 3.36845403 3.36845403 1 Pb Pb3 1 5.05268105 5.05268104 5.05268105 1 [/CIF]
AgNaOsPb
F-43m
216
cubic
-43m
11,476.195764
false
[CIF] data_YCrAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55997509 _cell_length_b 4.55997509 _cell_length_c 3.91738977 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCrAg2 _chemical_formula_sum 'Y1 Cr1 Ag2' _cell_volume 81.45574591 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.27998754 0.00000000 1.95869488 1 Ag Ag1 1 0.00000000 2.27998754 1.95869488 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 2.27998754 2.27998754 0.00000000 1 [/CIF]
Ag2CrY
P4/mmm
123
tetragonal
4/mmm
7,270.474335
false
[CIF] data_YZrTlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15230772 _cell_length_b 5.15230772 _cell_length_c 5.15230772 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrTlZn _chemical_formula_sum 'Y1 Zr1 Tl1 Zn1' _cell_volume 96.71423095 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 5.46484760 5.46484760 5.46484760 1 Y Y1 1 3.64323173 3.64323173 3.64323173 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 1.82161587 1.82161587 1.82161587 1 [/CIF]
TlYZnZr
F-43m
216
cubic
-43m
7,724.459411
false
[CIF] data_ScFeMoPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65046903 _cell_length_b 4.65046903 _cell_length_c 4.65046903 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScFeMoPb _chemical_formula_sum 'Sc1 Fe1 Mo1 Pb1' _cell_volume 71.11730211 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.64418909 1.64418909 1.64418909 1 Mo Mo1 1 4.93256729 4.93256729 4.93256729 1 Pb Pb2 1 3.28837819 3.28837819 3.28837819 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FeMoPbSc
F-43m
216
cubic
-43m
9,432.203639
false
[CIF] data_ThMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46559710 _cell_length_b 3.46559710 _cell_length_c 4.50462807 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThMo _chemical_formula_sum 'Th1 Mo1' _cell_volume 46.85389656 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Th Th1 1 1.73279853 1.00043172 2.25231403 1 [/CIF]
MoTh
P-6m2
187
hexagonal
-6m2
11,624.565174
false
[CIF] data_CaAlSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79113545 _cell_length_b 5.79113545 _cell_length_c 5.79113545 _cell_angle_alpha 133.48636520 _cell_angle_beta 133.48636520 _cell_angle_gamma 67.89136627 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAlSn2 _chemical_formula_sum 'Ca1 Al1 Sn2' _cell_volume 100.47871391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 0.00000000 0.00000000 4.80413671 1 Sn Sn2 1 0.00000000 2.28664823 2.40206836 1 Sn Sn3 1 2.28664823 -0.00000000 2.40206836 1 [/CIF]
AlCaSn2
I4/mmm
139
tetragonal
4/mmm
5,031.91322
false
[CIF] data_CaTlAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81398114 _cell_length_b 3.81398114 _cell_length_c 6.59799590 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTlAg2 _chemical_formula_sum 'Ca1 Tl1 Ag2' _cell_volume 95.97743141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.90699057 1.90699057 4.94312002 1 Ag Ag1 1 1.90699057 1.90699057 1.65487588 1 Ca Ca2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 0.00000000 0.00000000 3.29899795 1 [/CIF]
Ag2CaTl
P4/mmm
123
tetragonal
4/mmm
7,962.197697
false
[CIF] data_CaCoSnBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03220272 _cell_length_b 5.03220272 _cell_length_c 5.03220272 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCoSnBi _chemical_formula_sum 'Ca1 Co1 Sn1 Bi1' _cell_volume 90.10717778 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.77915233 1.77915234 1.77915234 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 3.55830467 3.55830467 3.55830467 1 Sn Sn3 1 5.33745701 5.33745701 5.33745701 1 [/CIF]
BiCaCoSn
F-43m
216
cubic
-43m
7,863.465328
false
[CIF] data_ZnCdTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81555983 _cell_length_b 4.81555983 _cell_length_c 4.81555983 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCdTe _chemical_formula_sum 'Zn1 Cd1 Te1' _cell_volume 78.96331109 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70255750 1.70255751 1.70255750 1 Te Te1 1 5.10767252 5.10767252 5.10767252 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdTeZn
F-43m
216
cubic
-43m
6,422.143133
false
[CIF] data_SrCoPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11907792 _cell_length_b 3.11907792 _cell_length_c 7.43281368 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCoPt2 _chemical_formula_sum 'Sr1 Co1 Pt2' _cell_volume 72.31122104 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 1.55953896 1.55953896 1.43622051 1 Pt Pt2 1 1.55953896 1.55953896 5.99659317 1 Sr Sr3 1 0.00000000 0.00000000 3.71640684 1 [/CIF]
CoPt2Sr
P4/mmm
123
tetragonal
4/mmm
12,325.14815
false
[CIF] data_BeCo2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21813409 _cell_length_b 4.21813409 _cell_length_c 4.21813409 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCo2Bi _chemical_formula_sum 'Be1 Co2 Bi1' _cell_volume 53.06964069 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Bi Bi1 1 2.98267122 2.98267122 2.98267122 1 Co Co2 1 1.49133561 1.49133561 1.49133561 1 Co Co3 1 4.47400683 4.47400683 4.47400683 1 [/CIF]
BeBiCo2
Fm-3m
225
cubic
m-3m
10,508.964008
false
[CIF] data_SiGeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57964825 _cell_length_b 4.57964825 _cell_length_c 4.57964825 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiGeCl _chemical_formula_sum 'Si1 Ge1 Cl1' _cell_volume 67.91744942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.85745050 4.85745050 4.85745050 1 Ge Ge1 1 3.23830033 3.23830033 3.23830033 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ClGeSi
F-43m
216
cubic
-43m
3,329.478966
false
[CIF] data_SrMgNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82687309 _cell_length_b 7.82687309 _cell_length_c 7.82687309 _cell_angle_alpha 156.46345478 _cell_angle_beta 156.46345478 _cell_angle_gamma 33.52850737 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMgNb _chemical_formula_sum 'Sr1 Mg1 Nb1' _cell_volume 76.38847382 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 14.66527247 1 Nb Nb1 1 -0.00000000 0.00000000 5.23718335 1 Sr Sr2 1 0.00000000 0.00000000 10.07445670 1 [/CIF]
MgNbSr
I4mm
107
tetragonal
4mm
4,452.64284
false
[CIF] data_MnTeMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36723764 _cell_length_b 4.36723764 _cell_length_c 4.36723764 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnTeMo _chemical_formula_sum 'Mn1 Te1 Mo1' _cell_volume 58.89866826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 3.08810335 3.08810335 3.08810335 1 Te Te2 1 4.63215502 4.63215502 4.63215502 1 [/CIF]
MnMoTe
F-43m
216
cubic
-43m
7,851.737524
false
[CIF] data_CoAu2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89037914 _cell_length_b 2.89037914 _cell_length_c 8.51296631 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoAu2Se _chemical_formula_sum 'Co1 Au2 Se1' _cell_volume 71.11980252 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 0.00000000 0.29507644 1 Au Au1 1 1.44518957 1.44518957 2.43863667 1 Co Co2 1 0.00000000 0.00000000 4.41776437 1 Se Se3 1 1.44518957 1.44518957 5.61797199 1 [/CIF]
Au2CoSe
P4mm
99
tetragonal
4mm
12,417.340502
false
[CIF] data_KCaLa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79811392 _cell_length_b 4.98160370 _cell_length_c 9.54001863 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCaLa2 _chemical_formula_sum 'K1 Ca1 La2' _cell_volume 180.50381482 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.89905696 2.49080185 4.29615325 1 K K1 1 0.00000000 0.00000000 7.27353764 1 La La2 1 1.89905696 2.49080185 0.61999141 1 La La3 1 0.00000000 0.00000000 2.12034565 1 [/CIF]
CaKLa2
Pmm2
25
orthorhombic
mm2
3,284.092687
false
[CIF] data_LaCoRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87054346 _cell_length_b 4.87054346 _cell_length_c 4.87054346 _cell_angle_alpha 128.38208887 _cell_angle_beta 128.38208887 _cell_angle_gamma 76.00687174 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCoRh2 _chemical_formula_sum 'La1 Co1 Rh2' _cell_volume 69.02790334 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 0.00000000 0.00000000 3.83786080 1 Rh Rh2 1 -0.00000000 2.12049736 1.91893040 1 Rh Rh3 1 2.12049736 0.00000000 1.91893040 1 [/CIF]
CoLaRh2
I4/mmm
139
tetragonal
4/mmm
9,710.218702
false
[CIF] data_Np3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40815907 _cell_length_b 4.40815907 _cell_length_c 4.40815907 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Np3Pt _chemical_formula_sum 'Np3 Pt1' _cell_volume 85.65875823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.00000000 2.20407954 2.20407954 1 Np Np1 1 2.20407954 0.00000000 2.20407954 1 Np Np2 1 2.20407954 2.20407954 0.00000000 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Np3Pt
Pm-3m
221
cubic
m-3m
17,564.904169
false
[CIF] data_LiCr2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.18144869 _cell_length_b 9.18144869 _cell_length_c 9.18144869 _cell_angle_alpha 16.61183197 _cell_angle_beta 16.61183197 _cell_angle_gamma 16.61183197 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCr2Re _chemical_formula_sum 'Li1 Cr2 Re1' _cell_volume 55.16734358 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.68629293 1 Cr Cr1 1 -0.00000000 0.00000000 20.47214881 1 Li Li2 1 0.00000000 -0.00000000 -0.00000000 1 Re Re3 1 -0.00000000 0.00000000 13.57922087 1 [/CIF]
Cr2LiRe
R-3m
166
trigonal
-3m
8,943.93092
false
[CIF] data_MgBOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78672107 _cell_length_b 2.78672107 _cell_length_c 6.72388973 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBOs2 _chemical_formula_sum 'Mg1 B1 Os2' _cell_volume 52.21647916 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 0.00000000 0.00000000 3.36194486 1 Os Os2 1 1.39336054 1.39336054 5.46565530 1 Os Os3 1 1.39336054 1.39336054 1.25823443 1 [/CIF]
BMgOs2
P4/mmm
123
tetragonal
4/mmm
13,215.754761
false
[CIF] data_Sc2AgAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.34013967 _cell_length_b 8.34013967 _cell_length_c 8.34013967 _cell_angle_alpha 24.54922656 _cell_angle_beta 24.54922656 _cell_angle_gamma 24.54922656 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AgAu _chemical_formula_sum 'Sc2 Ag1 Au1' _cell_volume 88.05007796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12.12739754 1 Sc Sc2 1 0.00000000 -0.00000000 5.97356359 1 Sc Sc3 1 -0.00000000 0.00000000 18.28123150 1 [/CIF]
AgAuSc2
R-3m
166
trigonal
-3m
7,444.537857
false
[CIF] data_NbCrRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.04634383 _cell_length_b 9.04634383 _cell_length_c 9.04634383 _cell_angle_alpha 17.39945733 _cell_angle_beta 17.39945733 _cell_angle_gamma 17.39945733 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCrRh2 _chemical_formula_sum 'Nb1 Cr1 Rh2' _cell_volume 57.77085571 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 13.36094680 1 Rh Rh2 1 0.00000000 0.00000000 6.83262973 1 Rh Rh3 1 0.00000000 0.00000000 19.88926387 1 [/CIF]
CrNbRh2
R-3m
166
trigonal
-3m
10,080.747937
false
[CIF] data_SiTcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20595141 _cell_length_b 5.20595141 _cell_length_c 5.20595141 _cell_angle_alpha 147.60277176 _cell_angle_beta 147.60277176 _cell_angle_gamma 46.47210167 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiTcOs _chemical_formula_sum 'Si1 Tc1 Os1' _cell_volume 40.35812346 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 -0.00000000 0.00000000 9.43322456 1 Si Si1 1 0.00000000 0.00000000 3.20092676 1 Tc Tc2 1 -0.00000000 -0.00000000 6.50057906 1 [/CIF]
OsSiTc
I4mm
107
tetragonal
4mm
13,052.11889
false
[CIF] data_CuTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49900175 _cell_length_b 3.49900175 _cell_length_c 3.81070309 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuTe _chemical_formula_sum 'Cu1 Te1' _cell_volume 40.40397212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Te Te1 1 1.74950089 1.01007479 1.90535155 1 [/CIF]
CuTe
P-6m2
187
hexagonal
-6m2
7,855.868881
false
[CIF] data_Eu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43610014 _cell_length_b 5.43610014 _cell_length_c 5.43610014 _cell_angle_alpha 97.27394225 _cell_angle_beta 97.27394225 _cell_angle_gamma 138.31161509 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu _chemical_formula_sum Eu2 _cell_volume 99.84787082 _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 Eu Eu0 1 -0.00000000 3.59232558 0.96715803 1 Eu Eu1 1 0.00000000 -0.00000000 -0.00000000 1 [/CIF]
Eu2
I4_1/amd
141
tetragonal
4/mmm
5,054.532593
false
[CIF] data_KYNiHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04471124 _cell_length_b 5.04471124 _cell_length_c 5.04471124 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KYNiHg _chemical_formula_sum 'K1 Y1 Ni1 Hg1' _cell_volume 90.78078626 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.56714953 3.56714953 3.56714953 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 5.35072430 5.35072430 5.35072430 1 Y Y3 1 1.78357477 1.78357477 1.78357477 1 [/CIF]
HgKNiY
F-43m
216
cubic
-43m
7,084.165419
false
[CIF] data_ReAgSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58024471 _cell_length_b 5.58024471 _cell_length_c 5.58024471 _cell_angle_alpha 136.64727111 _cell_angle_beta 136.64727111 _cell_angle_gamma 62.98121558 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReAgSb2 _chemical_formula_sum 'Re1 Ag1 Sb2' _cell_volume 80.86059731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 2.06113839 -0.00000000 2.37920933 1 Sb Sb2 1 0.00000000 -0.00000000 4.75841865 1 Sb Sb3 1 0.00000000 2.06113839 2.37920933 1 [/CIF]
AgReSb2
I-4m2
119
tetragonal
-42m
11,039.960888
false
[CIF] data_NaCdReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60278919 _cell_length_b 4.60278919 _cell_length_c 4.60278919 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCdReMo _chemical_formula_sum 'Na1 Cd1 Re1 Mo1' _cell_volume 68.95222043 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62733173 1.62733173 1.62733172 1 Mo Mo1 1 3.25466345 3.25466345 3.25466345 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 4.88199518 4.88199518 4.88199518 1 [/CIF]
CdMoNaRe
F-43m
216
cubic
-43m
10,056.058957
false
[CIF] data_POs2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31167820 _cell_length_b 4.31167820 _cell_length_c 4.31167820 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural POs2Ru _chemical_formula_sum 'P1 Os2 Ru1' _cell_volume 56.67924033 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.04881689 3.04881689 3.04881689 1 Os Os1 1 1.52440845 1.52440845 1.52440845 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 4.57322534 4.57322534 4.57322534 1 [/CIF]
Os2PRu
F-43m
216
cubic
-43m
15,014.88929
false
[CIF] data_Ta2IrPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29956018 _cell_length_b 3.43433043 _cell_length_c 5.94755334 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2IrPt _chemical_formula_sum 'Ta2 Ir1 Pt1' _cell_volume 67.39636558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.87232116 1 Pt Pt1 1 1.64978009 1.71716522 4.54541104 1 Ta Ta2 1 0.00000000 0.00000000 5.80940708 1 Ta Ta3 1 1.64978009 1.71716522 1.64174407 1 [/CIF]
IrPtTa2
Pmm2
25
orthorhombic
mm2
18,459.014486
false
[CIF] data_Ta2IrPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84978629 _cell_length_b 2.84978629 _cell_length_c 8.03243514 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2IrPd _chemical_formula_sum 'Ta2 Ir1 Pd1' _cell_volume 65.23366992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 0.00000000 0.00000000 4.01621757 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 1.42489314 1.42489314 2.07841797 1 Ta Ta3 1 1.42489314 1.42489314 5.95401717 1 [/CIF]
IrPdTa2
P4/mmm
123
tetragonal
4/mmm
16,816.038282
false
[CIF] data_Ca4TlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73265523 _cell_length_b 6.73265523 _cell_length_c 6.73265523 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4TlGa _chemical_formula_sum 'Ca4 Tl1 Ga1' _cell_volume 215.79636695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.56930628 3.56930628 5.95210606 1 Ca Ca1 1 3.56930628 5.95210606 3.56930628 1 Ca Ca2 1 5.95210606 3.56930628 3.56930628 1 Ca Ca3 1 5.95210606 5.95210606 5.95210606 1 Ga Ga4 1 0.00000000 0.00000000 0.00000000 1 Tl Tl5 1 2.38035309 2.38035309 2.38035309 1 [/CIF]
Ca4GaTl
F-43m
216
cubic
-43m
3,342.820681
false
[CIF] data_SrNi2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89338735 _cell_length_b 4.89338735 _cell_length_c 2.76497994 _cell_angle_alpha 90.80787165 _cell_angle_beta 90.80787165 _cell_angle_gamma 91.21736121 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNi2W _chemical_formula_sum 'Sr1 Ni2 W1' _cell_volume 66.17971785 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 1.68373288 -1.74835512 1.38220914 1 Ni Ni1 1 1.68373288 1.74835512 1.38220914 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 3.42319401 -0.00000000 0.00000000 1 [/CIF]
Ni2SrW
C2/m
12
monoclinic
2/m
9,756.694699
false