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_NbB2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97101532 _cell_length_b 3.97101532 _cell_length_c 3.97101532 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbB2Ir _chemical_formula_sum 'Nb1 B2 Ir1' _cell_volume 44.27817263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.40396593 1.40396593 1.40396593 1 B B1 1 4.21189779 4.21189779 4.21189779 1 Ir Ir2 1 2.80793186 2.80793186 2.80793186 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
B2IrNb
Fm-3m
225
cubic
m-3m
11,503.976086
false
[CIF] data_Si2PtSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83328001 _cell_length_b 4.71732177 _cell_length_c 4.88873200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2PtSe _chemical_formula_sum 'Si2 Pt1 Se1' _cell_volume 65.34031563 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 0.00000000 2.35866089 2.44436600 1 Se Se1 1 1.41664001 0.00000000 2.44436600 1 Si Si2 1 1.41664001 2.35866089 0.00000000 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PtSeSi2
Pmmm
47
orthorhombic
mmm
8,391.984376
false
[CIF] data_KLa2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07626863 _cell_length_b 5.07626863 _cell_length_c 4.67460838 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLa2As _chemical_formula_sum 'K1 La2 As1' _cell_volume 120.45766102 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.53813431 2.53813431 0.00000000 1 K K1 1 0.00000000 0.00000000 0.00000000 1 La La2 1 0.00000000 2.53813431 2.33730419 1 La La3 1 2.53813431 0.00000000 2.33730419 1 [/CIF]
AsKLa2
P4/mmm
123
tetragonal
4/mmm
5,401.489615
false
[CIF] data_NaReAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72158799 _cell_length_b 5.05663480 _cell_length_c 5.07259400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaReAu2 _chemical_formula_sum 'Na1 Re1 Au2' _cell_volume 69.80942686 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.36079399 0.00000000 0.58854326 1 Au Au1 1 1.36079399 2.52831740 3.22932773 1 Na Na2 1 0.00000000 0.00000000 3.10970130 1 Re Re3 1 0.00000000 2.52831740 0.68131872 1 [/CIF]
Au2NaRe
Pmm2
25
orthorhombic
mm2
14,346.598547
false
[CIF] data_NbAlTlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81981416 _cell_length_b 4.81981416 _cell_length_c 4.81981416 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlTlGa _chemical_formula_sum 'Nb1 Al1 Tl1 Ga1' _cell_volume 79.17277792 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 5.11218492 5.11218492 5.11218492 1 Nb Nb2 1 3.40812328 3.40812328 3.40812328 1 Tl Tl3 1 1.70406164 1.70406164 1.70406164 1 [/CIF]
AlGaNbTl
F-43m
216
cubic
-43m
8,263.48158
false
[CIF] data_Ca3Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93482805 _cell_length_b 6.93482805 _cell_length_c 10.03314019 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 145.50676296 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Zn _chemical_formula_sum 'Ca6 Zn2' _cell_volume 273.25096585 _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 2.05607396 -0.91164817 2.50828505 1 Ca Ca1 1 2.05607396 0.91164817 7.52485514 1 Ca Ca2 1 2.05607396 -4.73495601 4.40345353 1 Ca Ca3 1 2.05607396 4.73495601 9.42002362 1 Ca Ca4 1 2.05607396 -4.73495601 0.61311657 1 Ca Ca5 1 2.05607396 4.73495601 5.62968666 1 Zn Zn6 1 2.05607396 3.35689090 2.50828505 1 Zn Zn7 1 2.05607396 -3.35689090 7.52485514 1 [/CIF]
Ca6Zn2
Cmcm
63
orthorhombic
mmm
2,255.942974
false
[CIF] data_K2BaHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.95742337 _cell_length_b 8.95742337 _cell_length_c 8.95742337 _cell_angle_alpha 152.60534644 _cell_angle_beta 141.22561235 _cell_angle_gamma 48.12741685 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2BaHg _chemical_formula_sum 'K2 Ba1 Hg1' _cell_volume 206.33159187 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 0.00000000 0.00000000 8.17895729 1 K K2 1 2.12105351 0.00000000 5.16088819 1 K K3 1 -0.00000000 2.97341941 3.01806910 1 [/CIF]
BaHgK2
Immm
71
orthorhombic
mmm
3,348.847538
false
[CIF] data_NaMg2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84328189 _cell_length_b 2.84328189 _cell_length_c 10.56999977 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.04204631 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMg2Mo _chemical_formula_sum 'Na1 Mg2 Mo1' _cell_volume 81.24889401 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.67039503 0.00000000 10.39596092 1 Mg Mg1 1 0.00000000 0.00000000 7.76453189 1 Mo Mo2 1 1.67039503 0.00000000 5.48186529 1 Na Na3 1 0.00000000 0.00000000 2.78264144 1 [/CIF]
Mg2MoNa
Cmm2
35
orthorhombic
mm2
3,424.533297
false
[CIF] data_VAsSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54637177 _cell_length_b 5.54637177 _cell_length_c 5.54637177 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VAsSe4 _chemical_formula_sum 'V1 As1 Se4' _cell_volume 120.64572358 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96093855 1.96093855 1.96093855 1 Se Se1 1 2.93592503 2.93592503 4.90782915 1 Se Se2 1 2.93592503 4.90782915 2.93592503 1 Se Se3 1 4.90782915 2.93592503 2.93592503 1 Se Se4 1 4.90782915 4.90782915 4.90782915 1 V V5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsSe4V
F-43m
216
cubic
-43m
6,079.496493
false
[CIF] data_LiMgCrPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31750184 _cell_length_b 4.31750184 _cell_length_c 4.31750184 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgCrPt _chemical_formula_sum 'Li1 Mg1 Cr1 Pt1' _cell_volume 56.90921521 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 1.52646742 1.52646742 1.52646742 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 4.57940225 4.57940225 4.57940225 1 Pt Pt3 1 3.05293483 3.05293483 3.05293483 1 [/CIF]
CrLiMgPt
F-43m
216
cubic
-43m
8,121.204283
false
[CIF] data_SnBiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85104285 _cell_length_b 6.85104285 _cell_length_c 6.85104285 _cell_angle_alpha 152.22509123 _cell_angle_beta 152.22509123 _cell_angle_gamma 39.68468530 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnBiIr _chemical_formula_sum 'Sn1 Bi1 Ir1' _cell_volume 69.69914976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12.50631739 1 Ir Ir1 1 0.00000000 -0.00000000 4.23766729 1 Sn Sn2 1 0.00000000 -0.00000000 9.03320596 1 [/CIF]
BiIrSn
I4mm
107
tetragonal
4mm
12,386.490548
false
[CIF] data_Co4Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44950349 _cell_length_b 4.44950349 _cell_length_c 4.44950349 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co4Si _chemical_formula_sum 'Co4 Si1' _cell_volume 67.81297001 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.28446102 1.28446102 -1.28446102 1 Co Co1 1 -1.28446102 1.28446102 1.28446102 1 Co Co2 1 1.28446102 1.28446102 1.28446102 1 Co Co3 1 1.28446102 -1.28446102 1.28446102 1 Si Si4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Co4Si
Im-3m
229
cubic
m-3m
6,460.129387
false
[CIF] data_Ba2CdIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97987792 _cell_length_b 6.97987792 _cell_length_c 5.96687903 _cell_angle_alpha 113.02333613 _cell_angle_beta 113.02333613 _cell_angle_gamma 34.72609532 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CdIn _chemical_formula_sum 'Ba2 Cd1 In1' _cell_volume 151.05564116 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27740236 0.00000000 0.20461406 1 Ba Ba1 1 1.19757632 0.00000000 3.86800568 1 Cd Cd2 1 5.00091328 0.00000000 2.64045829 1 In In3 1 9.84193843 0.00000000 1.45126929 1 [/CIF]
Ba2CdIn
Cm
8
monoclinic
m
5,517.147999
false
[CIF] data_MnZnTcBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61475429 _cell_length_b 4.61475429 _cell_length_c 4.61475429 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnZnTcBi _chemical_formula_sum 'Mn1 Zn1 Tc1 Bi1' _cell_volume 69.49134988 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 3.26312405 3.26312405 3.26312405 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 4.89468608 4.89468608 4.89468608 1 Zn Zn3 1 1.63156203 1.63156203 1.63156202 1 [/CIF]
BiMnTcZn
F-43m
216
cubic
-43m
10,232.216567
false
[CIF] data_CrAu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05866138 _cell_length_b 5.05866138 _cell_length_c 5.05866138 _cell_angle_alpha 99.40983501 _cell_angle_beta 99.40983501 _cell_angle_gamma 132.29975754 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrAu4 _chemical_formula_sum 'Cr1 Au4' _cell_volume 87.57050450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.93793009 0.66640865 2.04544712 1 Au Au1 1 1.33362925 2.60515069 -0.00000000 1 Au Au2 1 3.93796799 1.33362925 -0.00000000 1 Au Au3 1 -0.66640865 1.93793009 2.04544712 1 Cr Cr4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au4Cr
I4/m
87
tetragonal
4/m
15,925.730861
false
[CIF] data_K3SbSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.16498814 _cell_length_b 8.16498814 _cell_length_c 8.16498814 _cell_angle_alpha 91.18351053 _cell_angle_beta 91.18351053 _cell_angle_gamma 91.18351053 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3SbSe4 _chemical_formula_sum 'K6 Sb2 Se8' _cell_volume 543.98227575 _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 -0.31049607 3.39878780 4.66562554 1 K K1 1 2.78818854 4.76689077 6.97345746 1 K K2 1 3.09868461 -1.43049642 4.66562554 1 K K3 1 -5.52234278 0.03119672 6.97345746 1 K K4 1 -2.78818854 -1.96829138 4.66562554 1 K K5 1 2.73415423 -4.79808749 6.97345746 1 Sb Sb6 1 0.00000000 0.00000000 0.00037331 1 Sb Sb7 1 0.00000000 0.00000000 6.92386907 1 Se Se8 1 -0.17852494 4.35420518 8.39540968 1 Se Se9 1 0.00000000 0.00000000 2.51673225 1 Se Se10 1 1.97272408 1.34509562 6.08757776 1 Se Se11 1 -2.15124902 1.03588135 6.08757776 1 Se Se12 1 0.17852494 -2.38097697 6.08757776 1 Se Se13 1 -0.00000000 0.00000000 9.44022801 1 Se Se14 1 3.86011477 -2.02249546 8.39540968 1 Se Se15 1 -3.68158983 -2.33170972 8.39540968 1 [/CIF]
K6Sb2Se8
R3c
161
trigonal
3m
3,387.70108
false
[CIF] data_MnAlPtW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34259916 _cell_length_b 4.34259916 _cell_length_c 4.34259916 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAlPtW _chemical_formula_sum 'Mn1 Al1 Pt1 W1' _cell_volume 57.90742239 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy W W0 1 1.53534066 1.53534066 1.53534066 1 Mn Mn1 1 4.60602197 4.60602197 4.60602197 1 Pt Pt2 1 3.07068131 3.07068131 3.07068131 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AlMnPtW
F-43m
216
cubic
-43m
13,215.037771
false
[CIF] data_Zr2Fe3P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95262119 _cell_length_b 4.95262119 _cell_length_c 7.96781856 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Fe3P _chemical_formula_sum 'Zr4 Fe6 P2' _cell_volume 169.25452557 _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 1.22055465 3.56408473 5.97586392 1 Fe Fe1 1 -1.22055465 3.56408473 5.97586392 1 Fe Fe2 1 0.00000000 1.45002207 5.97586392 1 Fe Fe3 1 1.25575595 0.72501103 1.99195464 1 Fe Fe4 1 3.69686524 0.72501103 1.99195464 1 Fe Fe5 1 2.47631059 2.83907369 1.99195464 1 P P6 1 0.00000000 0.00000000 3.98390928 1 P P7 1 0.00000000 0.00000000 0.00000000 1 Zr Zr8 1 2.47631059 1.42969859 4.49039315 1 Zr Zr9 1 0.00000000 2.85939717 0.50648387 1 Zr Zr10 1 -0.00000000 2.85939717 3.47742541 1 Zr Zr11 1 2.47631059 1.42969859 7.46133469 1 [/CIF]
Fe6P2Zr4
P6_3/mmc
194
hexagonal
6/mmm
7,475.63738
false
[CIF] data_Na2CuSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71462870 _cell_length_b 4.71462870 _cell_length_c 4.77183445 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CuSn _chemical_formula_sum 'Na2 Cu1 Sn1' _cell_volume 106.06701807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Na Na1 1 0.00000000 2.35731435 2.38591723 1 Na Na2 1 2.35731435 0.00000000 2.38591723 1 Sn Sn3 1 2.35731435 2.35731435 0.00000000 1 [/CIF]
CuNa2Sn
P4/mmm
123
tetragonal
4/mmm
3,573.156246
false
[CIF] data_Sb3Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03588766 _cell_length_b 7.03588766 _cell_length_c 18.12329261 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb3Te _chemical_formula_sum 'Sb18 Te6' _cell_volume 776.97228432 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.51794383 0.28539745 4.53082315 1 Sb Sb1 1 5.02975430 2.90393000 4.53082315 1 Sb Sb2 1 2.00613336 2.90393000 4.53082315 1 Sb Sb3 1 -0.00000000 5.80786000 13.59246946 1 Sb Sb4 1 -1.51181047 3.18932745 13.59246946 1 Sb Sb5 1 1.51181047 3.18932745 13.59246946 1 Sb Sb6 1 3.51794383 3.73757426 7.30647247 1 Sb Sb7 1 2.04008148 1.17784159 7.30647247 1 Sb Sb8 1 4.99580618 1.17784159 7.30647247 1 Sb Sb9 1 3.51794383 3.73757426 1.75517383 1 Sb Sb10 1 2.04008148 1.17784159 1.75517383 1 Sb Sb11 1 4.99580618 1.17784159 1.75517383 1 Sb Sb12 1 -0.00000000 2.35568319 10.81682014 1 Sb Sb13 1 1.47786235 4.91541586 10.81682014 1 Sb Sb14 1 -1.47786235 4.91541586 10.81682014 1 Sb Sb15 1 -0.00000000 2.35568319 16.36811878 1 Sb Sb16 1 1.47786235 4.91541586 16.36811878 1 Sb Sb17 1 -1.47786235 4.91541586 16.36811878 1 Te Te18 1 0.00000000 0.00000000 4.53082315 1 Te Te19 1 0.00000000 0.00000000 13.59246946 1 Te Te20 1 3.51794383 2.03108582 17.21024910 1 Te Te21 1 3.51794383 2.03108582 9.97468981 1 Te Te22 1 -0.00000000 4.06217163 8.14860280 1 Te Te23 1 -0.00000000 4.06217163 0.91304351 1 [/CIF]
Sb18Te6
P6_3/mmc
194
hexagonal
6/mmm
6,320.275601
false
[CIF] data_ZrB2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24224327 _cell_length_b 4.24224327 _cell_length_c 3.05853746 _cell_angle_alpha 105.35795904 _cell_angle_beta 105.35795904 _cell_angle_gamma 96.03714100 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrB2Os _chemical_formula_sum 'Zr1 B2 Os1' _cell_volume 50.26439389 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.81327845 -1.57676050 1.40428303 1 B B1 1 0.81327845 1.57676051 1.40428303 1 Os Os2 1 2.83759285 -0.00000000 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
B2OsZr
C2/m
12
monoclinic
2/m
10,012.44617
false
[CIF] data_LiTlSnIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81789054 _cell_length_b 4.81789054 _cell_length_c 4.81789054 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTlSnIr _chemical_formula_sum 'Li1 Tl1 Sn1 Ir1' _cell_volume 79.07802023 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.11014460 5.11014460 5.11014460 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 1.70338154 1.70338154 1.70338154 1 Tl Tl3 1 3.40676307 3.40676307 3.40676307 1 [/CIF]
IrLiSnTl
F-43m
216
cubic
-43m
10,966.621113
false
[CIF] data_LiW2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52104080 _cell_length_b 4.52104080 _cell_length_c 4.52104080 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiW2Br _chemical_formula_sum 'Li1 W2 Br1' _cell_volume 65.34318241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.59842930 1.59842930 1.59842931 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 4.79528792 4.79528792 4.79528792 1 W W3 1 3.19685861 3.19685861 3.19685861 1 [/CIF]
BrLiW2
F-43m
216
cubic
-43m
11,550.654428
false
[CIF] data_ScCuPtAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54383059 _cell_length_b 4.54383059 _cell_length_c 4.54383059 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCuPtAu _chemical_formula_sum 'Sc1 Cu1 Pt1 Au1' _cell_volume 66.33632284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.60648671 1.60648671 1.60648671 1 Cu Cu1 1 3.21297342 3.21297342 3.21297342 1 Pt Pt2 1 4.81946013 4.81946013 4.81946013 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuCuPtSc
F-43m
216
cubic
-43m
12,529.891831
false
[CIF] data_FeRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66233401 _cell_length_b 3.73298504 _cell_length_c 5.29775610 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeRu3 _chemical_formula_sum 'Fe1 Ru3' _cell_volume 52.65150006 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 0.00000000 2.64887805 1 Ru Ru2 1 1.33116700 1.86649252 1.26533572 1 Ru Ru3 1 1.33116700 1.86649252 4.03242037 1 [/CIF]
FeRu3
Pmmm
47
orthorhombic
mmm
11,323.986095
false
[CIF] data_TlCrP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18920953 _cell_length_b 5.18920953 _cell_length_c 5.18920953 _cell_angle_alpha 145.03430129 _cell_angle_beta 121.87589920 _cell_angle_gamma 69.66084804 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCrP2 _chemical_formula_sum 'Tl1 Cr1 P2' _cell_volume 66.95349573 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.75477320 1 P P1 1 0.00000000 2.52069244 4.18465170 1 P P2 1 0.00000000 -0.00000000 1.81381228 1 Tl Tl3 1 -0.00000000 2.52069244 0.02538917 1 [/CIF]
CrP2Tl
Imm2
44
orthorhombic
mm2
7,894.946895
false
[CIF] data_ZrOsRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86464290 _cell_length_b 4.86464290 _cell_length_c 4.86464290 _cell_angle_alpha 131.52250617 _cell_angle_beta 131.52250617 _cell_angle_gamma 70.98423007 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrOsRh2 _chemical_formula_sum 'Zr1 Os1 Rh2' _cell_volume 63.19053302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.96077000 1 Rh Rh1 1 1.99712939 -0.00000000 1.98038500 1 Rh Rh2 1 0.00000000 1.99712939 1.98038500 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
OsRh2Zr
I4/mmm
139
tetragonal
4/mmm
12,804.494263
false
[CIF] data_ZrBiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74880676 _cell_length_b 4.74880676 _cell_length_c 5.27412385 _cell_angle_alpha 102.22921475 _cell_angle_beta 102.22921475 _cell_angle_gamma 40.36005239 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBiRu2 _chemical_formula_sum 'Zr1 Bi1 Ru2' _cell_volume 75.03567078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 3.86216998 0.00000000 2.56903168 1 Ru Ru1 1 1.38174691 -0.00000000 3.91812506 1 Ru Ru2 1 6.34259305 -0.00000000 1.21993829 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiRu2Zr
C2/m
12
monoclinic
2/m
11,116.879377
false
[CIF] data_CaScTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61654696 _cell_length_b 6.61654696 _cell_length_c 6.61654696 _cell_angle_alpha 146.83745581 _cell_angle_beta 146.83745581 _cell_angle_gamma 47.60451583 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScTe _chemical_formula_sum 'Ca1 Sc1 Te1' _cell_volume 86.33378432 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.07174636 1 Sc Sc1 1 -0.00000000 0.00000000 3.69556286 1 Te Te2 1 -0.00000000 0.00000000 8.34022754 1 [/CIF]
CaScTe
I4mm
107
tetragonal
4mm
4,089.790499
false
[CIF] data_Sc2BeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37596636 _cell_length_b 3.37596636 _cell_length_c 6.25152800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2BeSe _chemical_formula_sum 'Sc2 Be1 Se1' _cell_volume 71.24959524 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Sc Sc1 1 1.68798318 1.68798318 1.50091292 1 Sc Sc2 1 1.68798318 1.68798318 4.75061508 1 Se Se3 1 0.00000000 0.00000000 3.12576400 1 [/CIF]
BeSc2Se
P4/mmm
123
tetragonal
4/mmm
4,145.754657
false
[CIF] data_Y3SbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31922376 _cell_length_b 5.31922376 _cell_length_c 5.31922376 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3SbMo _chemical_formula_sum 'Y3 Sb1 Mo1' _cell_volume 150.50286925 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 2.65961188 0.00000000 1 Y Y1 1 0.00000000 0.00000000 2.65961188 1 Y Y2 1 2.65961188 0.00000000 0.00000000 1 Sb Sb3 1 2.65961188 2.65961188 2.65961188 1 Mo Mo4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
MoSbY3
Pm-3m
221
cubic
m-3m
5,344.93117
false
[CIF] data_NbZnIr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15983867 _cell_length_b 5.15983867 _cell_length_c 5.15983867 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZnIr4 _chemical_formula_sum 'Nb1 Zn1 Ir4' _cell_volume 97.13894220 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 2.73266427 4.56444955 2.73266427 1 Ir Ir1 1 4.56444955 2.73266427 2.73266427 1 Ir Ir2 1 4.56444955 4.56444955 4.56444955 1 Ir Ir3 1 2.73266427 2.73266427 4.56444955 1 Nb Nb4 1 1.82427845 1.82427845 1.82427845 1 Zn Zn5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ir4NbZn
F-43m
216
cubic
-43m
15,849.215915
false
[CIF] data_Be2NbGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84179907 _cell_length_b 3.87158974 _cell_length_c 4.82439569 _cell_angle_alpha 90.00000000 _cell_angle_beta 96.50312861 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2NbGa _chemical_formula_sum 'Be2 Nb1 Ga1' _cell_volume 52.73782287 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 1.68832556 0.00000000 4.78413336 1 Be Be1 1 2.16724223 1.93579487 1.16433559 1 Ga Ga2 1 1.60652963 0.00000000 2.32812363 1 Nb Nb3 1 0.27640317 1.93579487 3.70679226 1 [/CIF]
Be2GaNb
Pm
6
monoclinic
m
5,688.187019
false
[CIF] data_Be2GaPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60280680 _cell_length_b 4.60280680 _cell_length_c 4.60280680 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2GaPb _chemical_formula_sum 'Be2 Ga1 Pb1' _cell_volume 68.95301172 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.88201385 4.88201385 4.88201385 1 Be Be1 1 1.62733795 1.62733795 1.62733795 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 3.25467590 3.25467590 3.25467590 1 [/CIF]
Be2GaPb
Fm-3m
225
cubic
m-3m
7,102.976481
false
[CIF] data_FeNiSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57966755 _cell_length_b 3.57966755 _cell_length_c 5.34725740 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeNiSn2 _chemical_formula_sum 'Fe1 Ni1 Sn2' _cell_volume 68.51986203 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.50355485 1 Ni Ni1 1 1.78983378 1.78983378 4.17534103 1 Sn Sn2 1 0.00000000 0.00000000 5.07841596 1 Sn Sn3 1 1.78983378 1.78983378 1.61083167 1 [/CIF]
FeNiSn2
P4mm
99
tetragonal
4mm
8,529.507441
false
[CIF] data_YCrGaCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58662453 _cell_length_b 4.58662453 _cell_length_c 4.58662453 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCrGaCo _chemical_formula_sum 'Y1 Cr1 Ga1 Co1' _cell_volume 68.22830327 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 4.86484997 4.86484997 4.86484997 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 3.24323331 3.24323331 3.24323331 1 Y Y3 1 1.62161665 1.62161665 1.62161665 1 [/CIF]
CoCrGaY
F-43m
216
cubic
-43m
6,560.500687
false
[CIF] data_LiTiB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77552736 _cell_length_b 3.77552736 _cell_length_c 3.77552736 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiB2 _chemical_formula_sum 'Li1 Ti1 B2' _cell_volume 38.05553819 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.33485050 1.33485050 1.33485050 1 B B1 1 4.00455150 4.00455150 4.00455150 1 Li Li2 1 -0.00000000 -0.00000000 0.00000000 1 Ti Ti3 1 2.66970100 2.66970100 2.66970100 1 [/CIF]
B2LiTi
Fm-3m
225
cubic
m-3m
3,334.994246
false
[CIF] data_Nb2CdB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85533801 _cell_length_b 4.85533801 _cell_length_c 2.84691846 _cell_angle_alpha 90.80980619 _cell_angle_beta 90.80980619 _cell_angle_gamma 109.39434560 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CdB _chemical_formula_sum 'Nb2 Cd1 B1' _cell_volume 63.28683297 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 2.80588961 -0.00000000 0.00000000 1 Nb Nb2 1 1.36813209 1.98124271 1.42303347 1 Nb Nb3 1 1.36813209 -1.98124271 1.42303347 1 [/CIF]
BCdNb2
C2/m
12
monoclinic
2/m
8,108.54751
false
[CIF] data_Al2GaPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43260782 _cell_length_b 4.43260782 _cell_length_c 4.43618969 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2GaPb _chemical_formula_sum 'Al2 Ga1 Pb1' _cell_volume 87.16230864 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 2.21630391 0.00000000 2.21809484 1 Al Al1 1 0.00000000 2.21630391 2.21809484 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 2.21630391 2.21630391 0.00000000 1 [/CIF]
Al2GaPb
P4/mmm
123
tetragonal
4/mmm
6,303.748333
false
[CIF] data_BaInAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73801571 _cell_length_b 3.73801571 _cell_length_c 7.71716693 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaInAg2 _chemical_formula_sum 'Ba1 In1 Ag2' _cell_volume 107.83013257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.86900785 1.86900785 0.05870024 1 Ag Ag1 1 0.00000000 0.00000000 1.46812433 1 Ba Ba2 1 1.86900785 1.86900785 3.74968004 1 In In3 1 0.00000000 0.00000000 6.29924578 1 [/CIF]
Ag2BaIn
P4mm
99
tetragonal
4mm
7,205.178411
false
[CIF] data_TaSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.11138281 _cell_length_b 3.51408200 _cell_length_c 10.68009763 _cell_angle_alpha 90.00000000 _cell_angle_beta 107.61191239 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSe3 _chemical_formula_sum 'Ta4 Se12' _cell_volume 361.70023858 _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 Se Se0 1 5.29985339 2.63556150 1.59762698 1 Se Se1 1 4.31720434 0.87852050 6.12439558 1 Se Se2 1 4.29156816 2.63556150 8.84399927 1 Se Se3 1 6.36734658 2.63556150 3.96590953 1 Se Se4 1 7.21447985 2.63556150 6.50951397 1 Se Se5 1 9.10817487 0.87852050 0.84917981 1 Se Se6 1 -2.22824851 2.63556150 9.33031795 1 Se Se7 1 -0.33455349 0.87852050 3.66998379 1 Se Se8 1 0.51257978 0.87852050 6.21358824 1 Se Se9 1 2.58835819 0.87852050 1.33549850 1 Se Se10 1 2.56272202 2.63556150 4.05510218 1 Se Se11 1 1.58007297 0.87852050 8.58187079 1 Ta Ta12 1 4.45363339 0.87852050 3.36158501 1 Ta Ta13 1 6.21298903 0.87852050 8.22468320 1 Ta Ta14 1 0.66693733 2.63556150 1.95481456 1 Ta Ta15 1 2.42629297 2.63556150 6.81791275 1 [/CIF]
Se12Ta4
P2_1/m
11
monoclinic
2/m
7,672.867683
false
[CIF] data_TiNb2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59477070 _cell_length_b 4.59477070 _cell_length_c 4.59477070 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2W _chemical_formula_sum 'Ti1 Nb2 W1' _cell_volume 68.59248389 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62449676 1.62449676 1.62449676 1 Nb Nb1 1 4.87349028 4.87349028 4.87349028 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 3.24899352 3.24899352 3.24899352 1 [/CIF]
Nb2TiW
Fm-3m
225
cubic
m-3m
10,107.637047
false
[CIF] data_Zn2TcIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33284507 _cell_length_b 4.33284507 _cell_length_c 4.33284507 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2TcIr _chemical_formula_sum 'Zn2 Tc1 Ir1' _cell_volume 57.51809349 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 1.53189207 1.53189207 1.53189207 1 Tc Tc1 1 3.06378413 3.06378413 3.06378413 1 Zn Zn2 1 4.59567620 4.59567620 4.59567620 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrTcZn2
F-43m
216
cubic
-43m
12,179.70716
false
[CIF] data_As2RuAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59935912 _cell_length_b 4.59935912 _cell_length_c 4.59935912 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2RuAu _chemical_formula_sum 'As2 Ru1 Au1' _cell_volume 68.79818221 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62611901 1.62611901 1.62611901 1 As As1 1 0.00000000 0.00000000 0.00000000 1 Au Au2 1 4.87835703 4.87835703 4.87835703 1 Ru Ru3 1 3.25223802 3.25223802 3.25223802 1 [/CIF]
As2AuRu
F-43m
216
cubic
-43m
10,810.196282
false
[CIF] data_Tl2PBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82441979 _cell_length_b 3.82441979 _cell_length_c 8.84258120 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 93.50881407 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2PBr _chemical_formula_sum 'Tl2 P1 Br1' _cell_volume 129.09079513 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 2.62021312 0.00000000 4.59510170 1 P P1 1 0.00000000 0.00000000 0.90903486 1 Tl Tl2 1 2.62021312 0.00000000 1.46758967 1 Tl Tl3 1 0.00000000 0.00000000 6.29214548 1 [/CIF]
BrPTl2
Cmm2
35
orthorhombic
mm2
6,684.363227
false
[CIF] data_NaSr2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28170223 _cell_length_b 4.28170223 _cell_length_c 8.23672863 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSr2Sb _chemical_formula_sum 'Na1 Sr2 Sb1' _cell_volume 151.00373171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 0.00000000 0.00000000 4.11836431 1 Sr Sr2 1 2.14085112 2.14085112 5.81498619 1 Sr Sr3 1 2.14085112 2.14085112 2.42174244 1 [/CIF]
NaSbSr2
P4/mmm
123
tetragonal
4/mmm
3,518.827404
false
[CIF] data_Sn2WSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14892888 _cell_length_b 3.14892888 _cell_length_c 9.05681138 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2WSe _chemical_formula_sum 'Sn2 W1 Se1' _cell_volume 89.80510544 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Se Se0 1 0.00000000 0.00000000 6.13817675 1 Sn Sn1 1 1.57446444 1.57446444 9.04756782 1 Sn Sn2 1 0.00000000 0.00000000 2.69468151 1 W W3 1 1.57446444 1.57446444 4.76160228 1 [/CIF]
SeSn2W
P4mm
99
tetragonal
4mm
9,249.305458
false
[CIF] data_LiCuTcPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23296314 _cell_length_b 4.23296314 _cell_length_c 4.23296314 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuTcPd _chemical_formula_sum 'Li1 Cu1 Tc1 Pd1' _cell_volume 53.63131701 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.99315694 2.99315694 2.99315694 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 4.48973541 4.48973541 4.48973541 1 Tc Tc3 1 1.49657847 1.49657847 1.49657847 1 [/CIF]
CuLiPdTc
F-43m
216
cubic
-43m
8,539.760334
false
[CIF] data_TaTlRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58951659 _cell_length_b 4.58951659 _cell_length_c 4.58951659 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTlRh2 _chemical_formula_sum 'Ta1 Tl1 Rh2' _cell_volume 68.35744679 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rh Rh0 1 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 4.86791745 4.86791745 4.86791745 1 Ta Ta2 1 3.24527830 3.24527830 3.24527830 1 Tl Tl3 1 1.62263915 1.62263915 1.62263915 1 [/CIF]
Rh2TaTl
F-43m
216
cubic
-43m
14,360.025569
false
[CIF] data_MgReGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98803570 _cell_length_b 2.98803570 _cell_length_c 6.54533587 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgReGe _chemical_formula_sum 'Mg1 Re1 Ge1' _cell_volume 50.60974298 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000001 1.72514322 6.38885450 1 Mg Mg1 1 0.00000000 0.00000000 2.23304220 1 Re Re2 1 1.49401783 0.86257162 4.46877498 1 [/CIF]
GeMgRe
P3m1
156
trigonal
3m
9,290.403977
false
[CIF] data_MgReBiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70301314 _cell_length_b 4.70301314 _cell_length_c 4.70301314 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgReBiMo _chemical_formula_sum 'Mg1 Re1 Bi1 Mo1' _cell_volume 73.55523330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.66276624 1.66276624 1.66276624 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 3.32553248 3.32553248 3.32553248 1 Re Re3 1 4.98829872 4.98829872 4.98829872 1 [/CIF]
BiMgMoRe
F-43m
216
cubic
-43m
11,636.545882
false
[CIF] data_SrLiPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49714369 _cell_length_b 4.49714369 _cell_length_c 4.49714369 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiPt3 _chemical_formula_sum 'Sr1 Li1 Pt3' _cell_volume 90.95158928 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.24857184 2.24857184 2.24857184 1 Pt Pt1 1 0.00000000 2.24857184 0.00000000 1 Pt Pt2 1 0.00000000 0.00000000 2.24857184 1 Pt Pt3 1 2.24857184 0.00000000 0.00000000 1 Li Li4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LiPt3Sr
Pm-3m
221
cubic
m-3m
12,411.614281
false
[CIF] data_FeTc2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86745765 _cell_length_b 3.66101004 _cell_length_c 5.79268606 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeTc2Sn _chemical_formula_sum 'Fe1 Tc2 Sn1' _cell_volume 60.81040893 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.70696025 1 Sn Sn1 1 1.43372882 1.83050502 4.29067321 1 Tc Tc2 1 0.00000000 0.00000000 0.14884434 1 Tc Tc3 1 1.43372882 1.83050502 1.54255134 1 [/CIF]
FeSnTc2
Pmm2
25
orthorhombic
mm2
10,168.258716
false
[CIF] data_YBe2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11288750 _cell_length_b 3.11288750 _cell_length_c 6.59715770 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBe2Pt _chemical_formula_sum 'Y1 Be2 Pt1' _cell_volume 63.92691060 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 1.55644375 1.55644375 0.02074463 1 Be Be1 1 0.00000000 0.00000000 1.65350230 1 Pt Pt2 1 1.55644375 1.55644375 3.27016621 1 Y Y3 1 0.00000000 0.00000000 4.95132340 1 [/CIF]
Be2PtY
P4mm
99
tetragonal
4mm
7,844.996674
false
[CIF] data_NaB2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76627107 _cell_length_b 3.76627107 _cell_length_c 3.25716732 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaB2Pt _chemical_formula_sum 'Na1 B2 Pt1' _cell_volume 46.20225975 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.88313554 0.00000000 1.62858366 1 B B1 1 0.00000000 1.88313554 1.62858366 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 1.88313554 1.88313554 0.00000000 1 [/CIF]
B2NaPt
P4/mmm
123
tetragonal
4/mmm
8,614.820816
false
[CIF] data_Nb2TcAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02074450 _cell_length_b 4.15991408 _cell_length_c 5.19594357 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.74156098 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2TcAs _chemical_formula_sum 'Nb2 Tc1 As1' _cell_volume 65.28695358 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 1.49239631 2.07995704 1.32096502 1 Nb Nb2 1 1.46110063 2.07995704 3.87454336 1 Tc Tc3 1 -0.03362378 0.00000000 2.59775419 1 [/CIF]
AsNb2Tc
P2/m
10
monoclinic
2/m
9,147.267059
false
[CIF] data_La2ScAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76752660 _cell_length_b 3.76752660 _cell_length_c 8.23749275 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.13587507 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2ScAl _chemical_formula_sum 'La2 Sc1 Al1' _cell_volume 116.90211024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 2.63750615 0.00000000 1.87008145 1 La La2 1 2.63750615 0.00000000 6.36741130 1 Sc Sc3 1 0.00000000 0.00000000 4.11874637 1 [/CIF]
AlLa2Sc
Cmmm
65
orthorhombic
mmm
4,968.010114
false
[CIF] data_KNaBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10432848 _cell_length_b 4.00043712 _cell_length_c 7.93576640 _cell_angle_alpha 90.00000000 _cell_angle_beta 103.97423244 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaBr2 _chemical_formula_sum 'K1 Na1 Br2' _cell_volume 126.44195562 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.08595250 2.00021856 1.87039991 1 Br Br1 1 -0.89799655 2.00021856 5.83050295 1 K K2 1 1.09397798 0.00000000 3.85045143 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Br2KNa
P2/m
10
monoclinic
2/m
2,914.120475
false
[CIF] data_SrBeCuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71112844 _cell_length_b 4.71112844 _cell_length_c 4.71112844 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBeCuPt _chemical_formula_sum 'Sr1 Be1 Cu1 Pt1' _cell_volume 73.93666158 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 4.99690630 4.99690630 4.99690630 1 Pt Pt2 1 1.66563544 1.66563544 1.66563544 1 Sr Sr3 1 3.33127087 3.33127087 3.33127087 1 [/CIF]
BeCuPtSr
F-43m
216
cubic
-43m
7,978.812128
false
[CIF] data_MnSnCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52209340 _cell_length_b 3.52209340 _cell_length_c 8.87419925 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 115.55164053 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSnCl2 _chemical_formula_sum 'Mn1 Sn1 Cl2' _cell_volume 99.31897796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.41766499 1 Cl Cl1 1 1.87809761 -0.00000000 5.97750816 1 Mn Mn2 1 0.00000000 0.00000000 4.51138661 1 Sn Sn3 1 1.87809761 -0.00000000 2.40473912 1 [/CIF]
Cl2MnSn
Cmm2
35
orthorhombic
mm2
4,088.760818
false
[CIF] data_LaCuRh4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30305159 _cell_length_b 5.30305159 _cell_length_c 5.30305159 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCuRh4 _chemical_formula_sum 'La1 Cu1 Rh4' _cell_volume 105.45387876 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 5.62473561 5.62473561 5.62473561 1 Rh Rh2 1 4.69252553 2.80712195 4.69252553 1 Rh Rh3 1 2.80712195 4.69252553 4.69252553 1 Rh Rh4 1 2.80712195 2.80712195 2.80712195 1 Rh Rh5 1 4.69252553 4.69252553 2.80712195 1 [/CIF]
CuLaRh4
F-43m
216
cubic
-43m
9,669.563592
false
[CIF] data_Na2TiCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73205166 _cell_length_b 4.73205166 _cell_length_c 4.73205166 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2TiCo _chemical_formula_sum 'Na2 Ti1 Co1' _cell_volume 74.92615297 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.34606582 3.34606582 3.34606582 1 Na Na1 1 5.01909873 5.01909873 5.01909873 1 Na Na2 1 1.67303291 1.67303291 1.67303291 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CoNa2Ti
Fm-3m
225
cubic
m-3m
3,385.956787
false
[CIF] data_LaAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11574748 _cell_length_b 6.11574748 _cell_length_c 4.95469764 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 141.54433848 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAg _chemical_formula_sum 'La2 Ag2' _cell_volume 115.25053989 _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 Ag Ag0 1 2.01407055 -4.90855457 1.23867441 1 Ag Ag1 1 2.01407055 4.90855457 3.71602323 1 La La2 1 2.01407055 -1.64584043 1.23867441 1 La La3 1 2.01407054 1.64584043 3.71602323 1 [/CIF]
Ag2La2
Cmcm
63
orthorhombic
mmm
7,111.069849
false
[CIF] data_SrCrCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17084999 _cell_length_b 5.17084999 _cell_length_c 5.17084999 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCrCd _chemical_formula_sum 'Sr1 Cr1 Cd1' _cell_volume 97.76216655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 5.48451464 5.48451464 5.48451464 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 3.65634309 3.65634309 3.65634309 1 [/CIF]
CdCrSr
F-43m
216
cubic
-43m
4,280.805757
false
[CIF] data_MnAlZnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34431410 _cell_length_b 4.34431410 _cell_length_c 4.34431410 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAlZnPd _chemical_formula_sum 'Mn1 Al1 Zn1 Pd1' _cell_volume 57.97605439 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 4.60784094 4.60784094 4.60784094 1 Pd Pd2 1 3.07189396 3.07189396 3.07189396 1 Zn Zn3 1 1.53594698 1.53594698 1.53594698 1 [/CIF]
AlMnPdZn
F-43m
216
cubic
-43m
7,266.98781
false
[CIF] data_Rb3PbS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.43185170 _cell_length_b 6.43185170 _cell_length_c 6.43185170 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3PbS _chemical_formula_sum 'Rb3 Pb1 S1' _cell_volume 266.07744820 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.21592585 3.21592585 3.21592585 1 S S1 1 0.00000000 0.00000000 0.00000000 1 Rb Rb2 1 0.00000000 3.21592585 0.00000000 1 Rb Rb3 1 0.00000000 0.00000000 3.21592585 1 Rb Rb4 1 3.21592585 0.00000000 0.00000000 1 [/CIF]
PbRb3S
Pm-3m
221
cubic
m-3m
3,093.372805
false
[CIF] data_AlRu2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53141419 _cell_length_b 4.53141419 _cell_length_c 4.53141419 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlRu2Br _chemical_formula_sum 'Al1 Ru2 Br1' _cell_volume 65.79399875 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 -0.00000000 -0.00000000 0.00000000 1 Br Br1 1 1.60209685 1.60209685 1.60209685 1 Ru Ru2 1 3.20419370 3.20419370 3.20419370 1 Ru Ru3 1 4.80629055 4.80629055 4.80629055 1 [/CIF]
AlBrRu2
F-43m
216
cubic
-43m
7,799.328042
false
[CIF] data_KTc4Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22357918 _cell_length_b 5.22357918 _cell_length_c 5.22357918 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTc4Os _chemical_formula_sum 'K1 Tc4 Os1' _cell_volume 100.78352606 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 1.84681413 1.84681413 1.84681413 1 Tc Tc2 1 2.76879009 2.76879009 4.61846643 1 Tc Tc3 1 2.76879009 4.61846643 2.76879009 1 Tc Tc4 1 4.61846643 2.76879009 2.76879009 1 Tc Tc5 1 4.61846643 4.61846643 4.61846643 1 [/CIF]
KOsTc4
F-43m
216
cubic
-43m
10,296.911389
false
[CIF] data_Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.65291136 _cell_length_b 2.65291136 _cell_length_c 2.65291136 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru _chemical_formula_sum Ru1 _cell_volume 14.37296372 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ru
Im-3m
229
cubic
m-3m
11,676.832052
false
[CIF] data_Cr2GaPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01718308 _cell_length_b 4.01718308 _cell_length_c 3.65248920 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2GaPt _chemical_formula_sum 'Cr2 Ga1 Pt1' _cell_volume 58.94299374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.00859154 0.00000000 1.82624460 1 Cr Cr1 1 0.00000000 2.00859154 1.82624460 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 2.00859154 2.00859154 0.00000000 1 [/CIF]
Cr2GaPt
P4/mmm
123
tetragonal
4/mmm
10,389.792585
false
[CIF] data_NdIr5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33056436 _cell_length_b 5.33056436 _cell_length_c 4.33340100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdIr5 _chemical_formula_sum 'Nd1 Ir5' _cell_volume 106.63650270 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 2.66528218 1.53880138 0.00000000 1 Ir Ir1 1 -0.00000000 3.07760277 0.00000000 1 Ir Ir2 1 2.66528218 0.00000000 2.16670050 1 Ir Ir3 1 1.33264109 2.30820208 2.16670050 1 Ir Ir4 1 -1.33264109 2.30820208 2.16670050 1 Nd Nd5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ir5Nd
P6/mmm
191
hexagonal
6/mmm
17,211.862361
false
[CIF] data_BeSbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95638732 _cell_length_b 6.95638732 _cell_length_c 6.95638732 _cell_angle_alpha 26.44938294 _cell_angle_beta 26.44938294 _cell_angle_gamma 26.44938294 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSbRu2 _chemical_formula_sum 'Be1 Sb1 Ru2' _cell_volume 58.86188223 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 -0.00000000 -0.00000000 14.73367880 1 Ru Ru2 1 0.00000000 0.00000000 5.39417947 1 Sb Sb3 1 -0.00000000 -0.00000000 10.06392913 1 [/CIF]
BeRu2Sb
R-3m
166
trigonal
-3m
9,391.709248
false
[CIF] data_CdMo2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82675056 _cell_length_b 4.07303598 _cell_length_c 5.71885432 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdMo2Os _chemical_formula_sum 'Cd1 Mo2 Os1' _cell_volume 65.84378194 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 1.41337528 2.03651799 1.59746599 1 Mo Mo2 1 1.41337528 2.03651799 4.12138833 1 Os Os3 1 0.00000000 0.00000000 2.85942716 1 [/CIF]
CdMo2Os
Pmmm
47
orthorhombic
mmm
12,472.800929
false
[CIF] data_Cr(AgPb)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.27411367 _cell_length_b 7.27411367 _cell_length_c 7.27411367 _cell_angle_alpha 144.04605487 _cell_angle_beta 144.04605487 _cell_angle_gamma 51.75842984 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr(AgPb)2 _chemical_formula_sum 'Cr1 Ag2 Pb2' _cell_volume 131.94574102 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.84844648 1 Ag Ag1 1 -0.00000000 0.00000000 5.24082902 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 -0.00000000 2.24504415 3.27231888 1 Pb Pb4 1 2.24504415 -0.00000000 3.27231888 1 [/CIF]
Ag2CrPb2
I4/mmm
139
tetragonal
4/mmm
8,584.647417
false
[CIF] data_ScTiFeAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48265790 _cell_length_b 4.48265790 _cell_length_c 4.48265790 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiFeAu _chemical_formula_sum 'Sc1 Ti1 Fe1 Au1' _cell_volume 63.69301272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58485890 1.58485890 1.58485890 1 Fe Fe1 1 3.16971780 3.16971780 3.16971780 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 4.75457670 4.75457670 4.75457670 1 [/CIF]
AuFeScTi
F-43m
216
cubic
-43m
9,011.028588
false
[CIF] data_CdHgRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90211897 _cell_length_b 4.90211897 _cell_length_c 4.90211897 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdHgRh3 _chemical_formula_sum 'Cd1 Hg1 Rh3' _cell_volume 117.80169542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rh Rh0 1 0.00000000 2.45105949 0.00000000 1 Rh Rh1 1 0.00000000 0.00000000 2.45105949 1 Rh Rh2 1 2.45105949 0.00000000 0.00000000 1 Hg Hg3 1 2.45105949 2.45105949 2.45105949 1 Cd Cd4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdHgRh3
Pm-3m
221
cubic
m-3m
8,763.763488
false
[CIF] data_TlSb2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42154910 _cell_length_b 3.42154910 _cell_length_c 9.29562417 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlSb2P _chemical_formula_sum 'Tl1 Sb2 P1' _cell_volume 108.82385610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.46487209 1 Sb Sb1 1 1.71077455 1.71077455 8.69724699 1 Sb Sb2 1 0.00000000 0.00000000 2.24199012 1 Tl Tl3 1 1.71077455 1.71077455 4.83495122 1 [/CIF]
PSb2Tl
P4mm
99
tetragonal
4mm
7,307.178152
false
[CIF] data_BaCaRhAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13904820 _cell_length_b 5.13904820 _cell_length_c 5.13904820 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaRhAu _chemical_formula_sum 'Ba1 Ca1 Rh1 Au1' _cell_volume 95.96946525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 5.45078375 5.45078375 5.45078375 1 Ba Ba1 1 1.81692792 1.81692792 1.81692792 1 Ca Ca2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 3.63385583 3.63385583 3.63385583 1 [/CIF]
AuBaCaRh
F-43m
216
cubic
-43m
8,258.222724
false
[CIF] data_Sr2CoPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03264466 _cell_length_b 5.03264466 _cell_length_c 4.37277000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CoPb _chemical_formula_sum 'Sr2 Co1 Pb1' _cell_volume 110.75138585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 2.51632233 2.51632233 0.00000000 1 Sr Sr2 1 2.51632233 0.00000000 2.18638500 1 Sr Sr3 1 0.00000000 2.51632233 2.18638500 1 [/CIF]
CoPbSr2
P4/mmm
123
tetragonal
4/mmm
6,617.681825
false
[CIF] data_InBiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.59111407 _cell_length_b 6.59111407 _cell_length_c 6.59111407 _cell_angle_alpha 145.65900665 _cell_angle_beta 145.65900665 _cell_angle_gamma 49.35353137 _symmetry_Int_Tables_number 1 _chemical_formula_structural InBiSb _chemical_formula_sum 'In1 Bi1 Sb1' _cell_volume 90.70398734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.22638759 1 In In1 1 0.00000000 -0.00000000 3.88879917 1 Sb Sb2 1 0.00000000 -0.00000000 7.86320806 1 [/CIF]
BiInSb
I4mm
107
tetragonal
4mm
8,156.941622
false
[CIF] data_LiZrScHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92048470 _cell_length_b 4.92048470 _cell_length_c 4.92048470 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrScHg _chemical_formula_sum 'Li1 Zr1 Sc1 Hg1' _cell_volume 84.23811888 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 5.21896215 5.21896215 5.21896215 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 1.73965405 1.73965405 1.73965405 1 Zr Zr3 1 3.47930810 3.47930810 3.47930810 1 [/CIF]
HgLiScZr
F-43m
216
cubic
-43m
6,775.381556
false
[CIF] data_Kr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96557900 _cell_length_b 6.96557900 _cell_length_c 6.96557900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Kr _chemical_formula_sum Kr8 _cell_volume 337.96495313 _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 Kr Kr0 1 0.00000000 0.00000000 0.00000000 1 Kr Kr1 1 3.48278950 1.74139475 0.00000000 1 Kr Kr2 1 3.48278950 5.22418425 0.00000000 1 Kr Kr3 1 0.00000000 3.48278950 1.74139475 1 Kr Kr4 1 1.74139475 0.00000000 3.48278950 1 Kr Kr5 1 5.22418425 0.00000000 3.48278950 1 Kr Kr6 1 3.48278950 3.48278950 3.48278950 1 Kr Kr7 1 0.00000000 3.48278950 5.22418425 1 [/CIF]
Kr8
Pm-3n
223
cubic
m-3m
3,293.829172
false
[CIF] data_Mg2CdBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48500245 _cell_length_b 5.48500245 _cell_length_c 3.37699625 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 103.54932308 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2CdBi _chemical_formula_sum 'Mg2 Cd1 Bi1' _cell_volume 98.77017405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 3.39387747 -0.00000000 0.00000000 1 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 1.69693874 -2.15446325 1.68849812 1 Mg Mg3 1 1.69693874 2.15446325 1.68849812 1 [/CIF]
BiCdMg2
Cmmm
65
orthorhombic
mmm
6,220.522391
false
[CIF] data_Li2PrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59953561 _cell_length_b 4.59953561 _cell_length_c 4.59953561 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2PrRu _chemical_formula_sum 'Li2 Pr1 Ru1' _cell_volume 68.80610267 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 1.62618141 1.62618141 1.62618141 1 Li Li1 1 4.87854423 4.87854423 4.87854423 1 Pr Pr2 1 3.25236282 3.25236282 3.25236282 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Li2PrRu
Fm-3m
225
cubic
m-3m
6,174.814847
false
[CIF] data_Li3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.29385697 _cell_length_b 11.29385697 _cell_length_c 11.29385697 _cell_angle_alpha 160.44969276 _cell_angle_beta 160.44969276 _cell_angle_gamma 27.78585692 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Cl _chemical_formula_sum 'Li6 Cl2' _cell_volume 161.24142016 _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 -0.00000000 -0.00000000 12.68143649 1 Cl Cl1 1 -0.00000000 0.00000000 9.24549925 1 Li Li2 1 0.00000000 1.91749543 -0.00000000 1 Li Li3 1 1.91749543 0.00000000 -0.00000000 1 Li Li4 1 1.91749543 0.00000000 5.48173394 1 Li Li5 1 -0.00000000 1.91749543 5.48173394 1 Li Li6 1 -0.00000000 -0.00000000 19.19036338 1 Li Li7 1 -0.00000000 0.00000000 2.73657236 1 [/CIF]
Cl2Li6
I4/mmm
139
tetragonal
4/mmm
1,159.112794
false
[CIF] data_La2WAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27129049 _cell_length_b 3.27129049 _cell_length_c 9.65541338 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2WAu _chemical_formula_sum 'La2 W1 Au1' _cell_volume 103.32587561 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.63564525 1.63564525 6.81079497 1 La La1 1 0.00000000 0.00000000 9.08976238 1 La La2 1 1.63564525 1.63564525 3.00767314 1 W W3 1 0.00000000 0.00000000 5.23030296 1 [/CIF]
AuLa2W
P4mm
99
tetragonal
4mm
10,584.571359
false
[CIF] data_Na2ZnSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24513112 _cell_length_b 4.06241613 _cell_length_c 7.05702899 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2ZnSe _chemical_formula_sum 'Na2 Zn1 Se1' _cell_volume 93.03332838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62256556 2.03120806 1.97307375 1 Na Na1 1 1.62256556 2.03120806 5.08395524 1 Se Se2 1 0.00000000 0.00000000 3.52851450 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Na2SeZn
Pmmm
47
orthorhombic
mmm
3,396.987235
false
[CIF] data_CaBeSiS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70591717 _cell_length_b 4.70591717 _cell_length_c 4.70591717 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaBeSiS _chemical_formula_sum 'Ca1 Be1 Si1 S1' _cell_volume 73.69157479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 4.99137891 4.99137891 4.99137891 1 S S2 1 1.66379297 1.66379297 1.66379297 1 Si Si3 1 3.32758594 3.32758594 3.32758594 1 [/CIF]
BeCaSSi
F-43m
216
cubic
-43m
2,461.589682
false
[CIF] data_TaMo5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80286430 _cell_length_b 4.80286430 _cell_length_c 4.97924835 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMo5 _chemical_formula_sum 'Ta1 Mo5' _cell_volume 99.47067193 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.20189000 0.00000000 2.48962417 1 Mo Mo1 1 0.80048715 1.38648441 2.48962417 1 Mo Mo2 1 -1.60094500 2.77291808 2.48962417 1 Mo Mo3 1 2.40143215 1.38646750 0.00000000 1 Mo Mo4 1 -0.00000000 2.77293499 0.00000000 1 Ta Ta5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mo5Ta
P-62m
189
hexagonal
-6m2
11,030.363484
false
[CIF] data_Li3Pt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48939936 _cell_length_b 4.48939936 _cell_length_c 4.96126495 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Pt2 _chemical_formula_sum 'Li3 Pt2' _cell_volume 86.59633909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Li Li1 1 2.24469968 1.29597796 2.89512051 1 Li Li2 1 -0.00000000 2.59195593 2.06614444 1 Pt Pt3 1 2.24469968 1.29597796 0.34397531 1 Pt Pt4 1 -0.00000000 2.59195593 4.61728964 1 [/CIF]
Li3Pt2
P-3m1
164
trigonal
-3m
7,881.009964
false
[CIF] data_TaVCuMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40473127 _cell_length_b 4.40473127 _cell_length_c 4.40473127 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVCuMo _chemical_formula_sum 'Ta1 V1 Cu1 Mo1' _cell_volume 60.42870044 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 1.55730767 1.55730767 1.55730767 1 Mo Mo1 1 3.11461535 3.11461535 3.11461535 1 Ta Ta2 1 4.67192302 4.67192302 4.67192302 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CuMoTaV
F-43m
216
cubic
-43m
10,755.275461
false
[CIF] data_Zn2NiB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74636559 _cell_length_b 2.74636559 _cell_length_c 6.10029887 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2NiB _chemical_formula_sum 'Zn2 Ni1 B1' _cell_volume 46.01165024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 3.49145561 1 Ni Ni1 1 1.37318279 1.37318279 4.13634962 1 Zn Zn2 1 0.00000000 0.00000000 5.92938765 1 Zn Zn3 1 1.37318279 1.37318279 1.69355430 1 [/CIF]
BNiZn2
P4mm
99
tetragonal
4mm
7,227.456016
false
[CIF] data_FeHg2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95384284 _cell_length_b 2.95384284 _cell_length_c 8.09176032 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeHg2Mo _chemical_formula_sum 'Fe1 Hg2 Mo1' _cell_volume 70.60212619 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.76748430 1 Hg Hg1 1 1.47692142 1.47692142 7.74538418 1 Hg Hg2 1 0.00000000 0.00000000 2.24451263 1 Mo Mo3 1 1.47692142 1.47692142 4.47201977 1 [/CIF]
FeHg2Mo
P4mm
99
tetragonal
4mm
13,006.027514
false
[CIF] data_K3CrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24295983 _cell_length_b 6.24295983 _cell_length_c 6.24295983 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3CrRu _chemical_formula_sum 'K3 Cr1 Ru1' _cell_volume 243.31653405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 3.12147992 3.12147992 3.12147992 1 K K1 1 3.12147992 0.00000000 3.12147992 1 K K2 1 3.12147992 3.12147992 0.00000000 1 K K3 1 0.00000000 3.12147992 3.12147992 1 Cr Cr4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrK3Ru
Pm-3m
221
cubic
m-3m
1,845.106845
false
[CIF] data_Ga2AgSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09091723 _cell_length_b 4.09091723 _cell_length_c 4.88479464 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2AgSe _chemical_formula_sum 'Ga2 Ag1 Se1' _cell_volume 81.74998765 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.04545861 2.04545861 0.00000000 1 Ga Ga1 1 2.04545861 0.00000000 2.44239732 1 Ga Ga2 1 0.00000000 2.04545861 2.44239732 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgGa2Se
P4/mmm
123
tetragonal
4/mmm
6,627.414524
false
[CIF] data_SrTl2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17850344 _cell_length_b 5.17850344 _cell_length_c 5.17850344 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTl2Ni _chemical_formula_sum 'Sr1 Tl2 Ni1' _cell_volume 98.19690719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.66175490 3.66175490 3.66175490 1 Tl Tl2 1 5.49263235 5.49263235 5.49263235 1 Tl Tl3 1 1.83087745 1.83087745 1.83087745 1 [/CIF]
NiSrTl2
Fm-3m
225
cubic
m-3m
9,386.568798
false
[CIF] data_ZrTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24582913 _cell_length_b 5.24582913 _cell_length_c 17.41597084 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTc2 _chemical_formula_sum 'Zr8 Tc16' _cell_volume 415.05590942 _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 Tc Tc0 1 2.62291457 1.51434043 2.21165152 1 Tc Tc1 1 0.00000000 3.02868086 15.20431932 1 Tc Tc2 1 0.00000000 3.02868086 10.91963694 1 Tc Tc3 1 2.62291457 1.51434043 6.49633390 1 Tc Tc4 1 -1.31145728 2.27151065 0.00000000 1 Tc Tc5 1 1.31145728 2.27151065 0.00000000 1 Tc Tc6 1 2.62291457 0.00000000 0.00000000 1 Tc Tc7 1 -1.31145728 2.27151065 8.70798542 1 Tc Tc8 1 1.31145728 2.27151065 8.70798542 1 Tc Tc9 1 2.62291457 0.00000000 8.70798542 1 Tc Tc10 1 1.26848158 0.73235818 4.35399271 1 Tc Tc11 1 3.97734756 0.73235818 4.35399271 1 Tc Tc12 1 2.62291457 3.07830493 4.35399271 1 Tc Tc13 1 1.35443299 3.81066311 13.06197813 1 Tc Tc14 1 -1.35443299 3.81066311 13.06197813 1 Tc Tc15 1 0.00000000 1.46471636 13.06197813 1 Zr Zr16 1 0.00000000 0.00000000 1.61706836 1 Zr Zr17 1 0.00000000 0.00000000 15.79890248 1 Zr Zr18 1 0.00000000 0.00000000 10.32505378 1 Zr Zr19 1 0.00000000 0.00000000 7.09091706 1 Zr Zr20 1 2.62291457 1.51434043 14.70002177 1 Zr Zr21 1 0.00000000 3.02868086 2.71594907 1 Zr Zr22 1 0.00000000 3.02868086 5.99203635 1 Zr Zr23 1 2.62291457 1.51434043 11.42393449 1 [/CIF]
Tc16Zr8
P6_3/mmc
194
hexagonal
6/mmm
9,250.92207
false
[CIF] data_LiCoBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78024960 _cell_length_b 4.78024960 _cell_length_c 4.78024960 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoBr2 _chemical_formula_sum 'Li1 Co1 Br2' _cell_volume 77.23901462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.69007346 1.69007346 1.69007346 1 Br Br1 1 5.07022037 5.07022037 5.07022037 1 Co Co2 1 3.38014691 3.38014691 3.38014691 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Br2CoLi
Fm-3m
225
cubic
m-3m
4,851.884996
false
[CIF] data_VPH7N2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.90767300 _cell_length_b 4.95945300 _cell_length_c 8.56210224 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.95053859 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPH7N2O5 _chemical_formula_sum 'V2 P2 H14 N4 O10' _cell_volume 293.28252788 _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 V V0 1 2.40071972 1.67809540 5.65930154 1 V V1 1 4.36491428 4.15782190 2.90162246 1 P P2 1 2.48853252 1.45145335 2.36676161 1 P P3 1 4.27710148 3.93117985 6.19416239 1 H H4 1 0.26613666 3.77703013 8.00170732 1 H H5 1 0.51629866 2.80379204 4.12057818 1 H H6 1 0.53524786 3.58611599 5.57267355 1 H H7 1 1.22322949 4.74611717 0.58632056 1 H H8 1 1.16061303 3.07863004 0.80105422 1 H H9 1 1.63745834 3.98105707 4.37686657 1 H H10 1 1.95183061 3.70395755 8.10033773 1 H H11 1 4.81380339 1.22423105 0.46058627 1 H H12 1 5.12817566 1.50133057 4.18405743 1 H H13 1 5.60502097 0.59890354 7.75986978 1 H H14 1 5.54240451 2.26639067 7.97460344 1 H H15 1 6.23038614 1.10638949 2.98825045 1 H H16 1 6.24933534 0.32406554 4.44034582 1 H H17 1 6.49949734 1.29730363 0.55921668 1 N N18 1 1.13305883 3.20908846 4.82824984 1 N N19 1 1.21533292 3.82873243 0.08803198 1 N N20 1 5.55030108 1.34900593 8.47289202 1 N N21 1 5.63257517 0.72936196 3.73267416 1 O O22 1 1.13044631 1.27227328 1.68915591 1 O O23 1 1.14616097 0.99455879 6.45289920 1 O O24 1 2.51125312 0.85019903 3.83510561 1 O O25 1 2.84357123 2.95412298 2.38061318 1 O O26 1 3.16012536 3.08787446 6.89976231 1 O O27 1 3.60550864 0.60814796 1.66116169 1 O O28 1 3.92206277 0.47439648 6.18031082 1 O O29 1 4.25438088 3.32992553 4.72581839 1 O O30 1 5.61947303 3.47428529 2.10802480 1 O O31 1 5.63518769 3.75199978 6.87176809 1 [/CIF]
H14N4O10P2V2
P2_1
4
monoclinic
2
2,230.579845
false
[CIF] data_Mg2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.19930665 _cell_length_b 8.19930665 _cell_length_c 5.20707511 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 156.59987524 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2In _chemical_formula_sum 'Mg4 In2' _cell_volume 139.02808657 _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 In In0 1 1.66272396 6.24370518 1.30176878 1 In In1 1 1.66272396 -6.24370518 3.90530633 1 Mg Mg2 1 1.66272396 0.90429452 1.30176878 1 Mg Mg3 1 1.66272396 4.44718574 3.90530633 1 Mg Mg4 1 1.66272396 -4.44718574 1.30176878 1 Mg Mg5 1 1.66272396 -0.90429452 3.90530633 1 [/CIF]
In2Mg4
Cmcm
63
orthorhombic
mmm
3,903.938913
false