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_HfV2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02609544 _cell_length_b 3.58238989 _cell_length_c 6.14773426 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfV2Au _chemical_formula_sum 'Hf1 V2 Au1' _cell_volume 66.64545822 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.07386713 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 1.51304772 1.79119495 1.57665469 1 V V3 1 1.51304772 1.79119495 4.57107957 1 [/CIF]
AuHfV2
Pmmm
47
orthorhombic
mmm
11,893.398644
false
[CIF] data_SbPbCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14273341 _cell_length_b 5.14273341 _cell_length_c 5.14273341 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbPbCl _chemical_formula_sum 'Sb1 Pb1 Cl1' _cell_volume 96.17607260 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 1.81823084 1.81823084 1.81823083 1 Sb Sb2 1 3.63646167 3.63646167 3.63646167 1 [/CIF]
ClPbSb
F-43m
216
cubic
-43m
6,291.814653
false
[CIF] data_Ta2TiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.23096606 _cell_length_b 9.23096606 _cell_length_c 9.23096606 _cell_angle_alpha 18.48026565 _cell_angle_beta 18.48026565 _cell_angle_gamma 18.48026565 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiRh _chemical_formula_sum 'Ta2 Ti1 Rh1' _cell_volume 69.03645113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 13.60636046 1 Ta Ta1 1 0.00000000 -0.00000000 20.47936500 1 Ta Ta2 1 -0.00000000 -0.00000000 6.73335593 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
RhTa2Ti
R-3m
166
trigonal
-3m
12,331.249079
false
[CIF] data_Ca3WO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61106636 _cell_length_b 6.61106636 _cell_length_c 6.61106636 _cell_angle_alpha 91.52728726 _cell_angle_beta 91.52728726 _cell_angle_gamma 91.52728726 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3WO6 _chemical_formula_sum 'Ca6 W2 O12' _cell_volume 288.63104525 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 -1.46886789 -1.86798040 7.87379154 1 Ca Ca1 1 2.35215243 -0.33808671 7.87379154 1 Ca Ca2 1 0.88328454 -2.20606711 3.26753596 1 Ca Ca3 1 -0.88328454 2.20606711 7.87379154 1 Ca Ca4 1 -2.35215243 0.33808671 3.26753596 1 Ca Ca5 1 1.46886789 1.86798040 3.26753596 1 W W6 1 0.00000000 0.00000000 0.00000000 1 W W7 1 -0.00000000 0.00000000 5.57066375 1 O O8 1 1.02040963 -4.16832040 4.78592435 1 O O9 1 -3.09966654 -2.96786086 6.35540315 1 O O10 1 0.59474871 -1.46136789 6.73690078 1 O O11 1 4.12007617 -1.20045954 6.35540315 1 O O12 1 -1.56295607 0.21561645 6.73690078 1 O O13 1 -0.96820736 -1.24575144 4.40442673 1 O O14 1 0.96820736 1.24575144 6.73690078 1 O O15 1 1.56295607 -0.21561645 4.40442673 1 O O16 1 -4.12007617 1.20045954 4.78592435 1 O O17 1 -0.59474871 1.46136789 4.40442673 1 O O18 1 3.09966654 2.96786086 4.78592435 1 O O19 1 -1.02040963 4.16832040 6.35540315 1 [/CIF]
Ca6O12W2
R-3
148
trigonal
-3
4,603.333877
false
[CIF] data_SrReSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32948667 _cell_length_b 6.32948667 _cell_length_c 6.32948667 _cell_angle_alpha 147.10209300 _cell_angle_beta 147.10209300 _cell_angle_gamma 47.21264061 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrReSn _chemical_formula_sum 'Sr1 Re1 Sn1' _cell_volume 74.52102026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 11.18914182 1 Sn Sn1 1 0.00000000 -0.00000000 4.34862982 1 Sr Sr2 1 0.00000000 0.00000000 7.66153284 1 [/CIF]
ReSnSr
I4mm
107
tetragonal
4mm
8,746.834401
false
[CIF] data_MnAuSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57504660 _cell_length_b 4.57504660 _cell_length_c 3.61750577 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAuSe2 _chemical_formula_sum 'Mn1 Au1 Se2' _cell_volume 75.71819918 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 2.28752330 2.28752330 0.00000000 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 0.00000000 2.28752330 1.80875289 1 Se Se3 1 2.28752330 0.00000000 1.80875289 1 [/CIF]
AuMnSe2
P4/mmm
123
tetragonal
4/mmm
8,987.664648
false
[CIF] data_La2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.51613255 _cell_length_b 9.51613255 _cell_length_c 5.72175417 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 157.94818567 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Sc _chemical_formula_sum 'La4 Sc2' _cell_volume 194.53439267 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 1.81998731 -2.22928709 4.29131563 1 La La1 1 1.81998732 2.22928709 1.43043854 1 La La2 1 1.81998731 8.15435991 1.43043854 1 La La3 1 1.81998732 -8.15435991 4.29131563 1 Sc Sc4 1 1.81998732 4.21184094 4.29131563 1 Sc Sc5 1 1.81998732 -4.21184094 1.43043854 1 [/CIF]
La4Sc2
Cmcm
63
orthorhombic
mmm
5,510.254097
false
[CIF] data_Ge2BSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74453901 _cell_length_b 4.74453901 _cell_length_c 4.74453901 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge2BSb _chemical_formula_sum 'Ge2 B1 Sb1' _cell_volume 75.52088462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 5.03234357 5.03234357 5.03234357 1 Ge Ge2 1 1.67744786 1.67744785 1.67744786 1 Sb Sb3 1 3.35489571 3.35489571 3.35489571 1 [/CIF]
BGe2Sb
Fm-3m
225
cubic
m-3m
6,109.335749
false
[CIF] data_EuCdRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67137849 _cell_length_b 4.67137849 _cell_length_c 4.67137849 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuCdRu2 _chemical_formula_sum 'Eu1 Cd1 Ru2' _cell_volume 72.08089522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Eu Eu1 1 3.30316341 3.30316341 3.30316341 1 Ru Ru2 1 1.65158170 1.65158170 1.65158170 1 Ru Ru3 1 4.95474511 4.95474511 4.95474511 1 [/CIF]
CdEuRu2
Fm-3m
225
cubic
m-3m
10,747.180377
false
[CIF] data_LiNb2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66593153 _cell_length_b 4.87259709 _cell_length_c 5.15585773 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.39026777 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNb2Zn _chemical_formula_sum 'Li1 Nb2 Zn1' _cell_volume 65.65556111 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.76711628 2.43629855 1.26734042 1 Nb Nb2 1 -0.11941937 2.43629855 3.78697133 1 Zn Zn3 1 0.82384845 0.00000000 2.52715587 1 [/CIF]
LiNb2Zn
P2/m
10
monoclinic
2/m
6,528.63498
false
[CIF] data_AlCo2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32481627 _cell_length_b 4.32481627 _cell_length_c 4.32481627 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCo2Sn _chemical_formula_sum 'Al1 Co2 Sn1' _cell_volume 57.19894096 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 3.05810691 3.05810691 3.05810691 1 Co Co2 1 1.52905346 1.52905346 1.52905346 1 Sn Sn3 1 4.58716037 4.58716036 4.58716036 1 [/CIF]
AlCo2Sn
F-43m
216
cubic
-43m
7,651.334612
false
[CIF] data_KBiPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.05523737 _cell_length_b 7.05523737 _cell_length_c 7.05523737 _cell_angle_alpha 147.57269856 _cell_angle_beta 144.32869278 _cell_angle_gamma 48.97045139 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBiPb _chemical_formula_sum 'K1 Bi1 Pb1' _cell_volume 109.33136152 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12.50588346 1 K K1 1 -0.00000000 0.00000000 8.54274313 1 Pb Pb2 1 0.00000000 0.00000000 4.63436150 1 [/CIF]
BiKPb
Imm2
44
orthorhombic
mm2
6,914.832643
false
[CIF] data_MnHg2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27573222 _cell_length_b 3.86856230 _cell_length_c 7.55300285 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnHg2Bi _chemical_formula_sum 'Mn1 Hg2 Bi1' _cell_volume 95.71447823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.63786611 1.93428115 5.35832998 1 Hg Hg1 1 0.00000000 0.00000000 0.19796979 1 Hg Hg2 1 1.63786611 1.93428115 2.11785769 1 Mn Mn3 1 0.00000000 0.00000000 3.65534680 1 [/CIF]
BiHg2Mn
Pmm2
25
orthorhombic
mm2
11,538.713593
false
[CIF] data_SnPt2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52612662 _cell_length_b 5.52612662 _cell_length_c 5.52612662 _cell_angle_alpha 135.77051945 _cell_angle_beta 135.77051945 _cell_angle_gamma 64.33531592 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnPt2Pb _chemical_formula_sum 'Sn1 Pt2 Pb1' _cell_volume 80.98227847 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.08038008 -0.00000000 2.33891604 1 Pt Pt1 1 0.00000000 -0.00000000 4.67783207 1 Pt Pt2 1 -0.00000000 2.08038008 2.33891604 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PbPt2Sn
I-4m2
119
tetragonal
-42m
14,683.156812
false
[CIF] data_TaCu2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96315457 _cell_length_b 2.96315457 _cell_length_c 6.87767631 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 98.22330617 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCu2As _chemical_formula_sum 'Ta1 Cu2 As1' _cell_volume 59.76705708 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62680731 1 Cu Cu1 1 1.93964267 0.00000000 6.75590561 1 Cu Cu2 1 0.00000000 0.00000000 5.27709997 1 Ta Ta3 1 1.93964267 0.00000000 3.53437788 1 [/CIF]
AsCu2Ta
Cmm2
35
orthorhombic
mm2
10,640.016919
false
[CIF] data_TlF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87890367 _cell_length_b 3.87890367 _cell_length_c 3.87890367 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlF _chemical_formula_sum 'Tl1 F1' _cell_volume 41.26786361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy F F0 1 0.00000000 0.00000000 0.00000000 1 Tl Tl1 1 2.74279909 2.74279909 2.74279909 1 [/CIF]
FTl
Fm-3m
225
cubic
m-3m
8,988.932229
false
[CIF] data_Hf2SnW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62091524 _cell_length_b 5.62091524 _cell_length_c 5.62091524 _cell_angle_alpha 142.71902084 _cell_angle_beta 130.46503118 _cell_angle_gamma 63.59851165 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2SnW _chemical_formula_sum 'Hf2 Sn1 W1' _cell_volume 80.84318645 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 -0.00000000 9.39185423 1 Hf Hf1 1 1.79660749 -0.00000000 2.35727499 1 Sn Sn2 1 0.00000000 -0.00000000 4.91185414 1 W W3 1 -0.00000000 2.35480851 2.44786968 1 [/CIF]
Hf2SnW
Imm2
44
orthorhombic
mm2
13,546.909501
false
[CIF] data_YZr4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74332441 _cell_length_b 5.74332441 _cell_length_c 5.74332441 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZr4Ir _chemical_formula_sum 'Y1 Zr4 Ir1' _cell_volume 133.95997169 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.09171546 6.09171546 6.09171546 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 3.04963652 5.07265076 5.07265076 1 Zr Zr3 1 5.07265076 5.07265076 3.04963652 1 Zr Zr4 1 5.07265076 3.04963652 5.07265076 1 Zr Zr5 1 3.04963652 3.04963652 3.04963652 1 [/CIF]
IrYZr4
F-43m
216
cubic
-43m
8,007.911055
false
[CIF] data_Ag3Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.59484442 _cell_length_b 9.59484442 _cell_length_c 9.59484442 _cell_angle_alpha 19.01432195 _cell_angle_beta 19.01432195 _cell_angle_gamma 19.01432195 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag3Sb _chemical_formula_sum 'Ag3 Sb1' _cell_volume 81.94554383 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.18106111 1 Ag Ag1 1 0.00000000 -0.00000000 -0.00000000 1 Ag Ag2 1 0.00000000 0.00000000 21.07510081 1 Sb Sb3 1 0.00000000 -0.00000000 14.12808096 1 [/CIF]
Ag3Sb
R-3m
166
trigonal
-3m
9,024.838725
false
[CIF] data_CaMg6Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16090900 _cell_length_b 6.60365422 _cell_length_c 6.60365422 _cell_angle_alpha 58.43090419 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMg6Al _chemical_formula_sum 'Ca1 Mg6 Al1' _cell_volume 191.75171463 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.58045450 -0.00000000 7.70598800 1 Mg Mg1 1 2.58045450 1.63260150 4.81687650 1 Mg Mg2 1 2.58045450 -1.63260150 4.81687650 1 Mg Mg3 1 0.00000000 1.68918819 6.71637676 1 Mg Mg4 1 0.00000000 -1.68918819 6.71637676 1 Mg Mg5 1 0.00000000 0.00000000 3.79721382 1 Mg Mg6 1 0.00000000 -0.00000000 9.66577559 1 Al Al7 1 2.58045450 0.00000000 1.87329891 1 [/CIF]
Al2Ca2Mg12
Amm2
38
orthorhombic
mm2
1,843.589229
false
[CIF] data_NbSbAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81335361 _cell_length_b 4.81335361 _cell_length_c 3.44703711 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 102.40429207 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSbAs2 _chemical_formula_sum 'Nb1 Sb1 As2' _cell_volume 77.99795231 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50796261 -1.87567109 1.72351856 1 As As1 1 1.50796261 1.87567109 1.72351856 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 3.01592521 0.00000000 0.00000000 1 [/CIF]
As2NbSb
Cmmm
65
orthorhombic
mmm
7,760.234465
false
[CIF] data_Cd2HgTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51297389 _cell_length_b 3.51297389 _cell_length_c 8.93070930 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 105.52804047 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2HgTe _chemical_formula_sum 'Cd2 Hg1 Te1' _cell_volume 106.19090288 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 2.12569765 0.00000000 2.33105132 1 Cd Cd1 1 2.12569765 0.00000000 6.59965798 1 Hg Hg2 1 0.00000000 0.00000000 4.46535465 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd2HgTe
Cmmm
65
orthorhombic
mmm
8,647.614866
false
[CIF] data_La2FeTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30215639 _cell_length_b 5.30215639 _cell_length_c 3.89261466 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2FeTe _chemical_formula_sum 'La2 Fe1 Te1' _cell_volume 109.43254025 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 0.00000000 2.65107820 1.94630733 1 La La2 1 2.65107820 0.00000000 1.94630733 1 Te Te3 1 2.65107820 2.65107820 0.00000000 1 [/CIF]
FeLa2Te
P4/mmm
123
tetragonal
4/mmm
6,999.138522
false
[CIF] data_Te2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66266275 _cell_length_b 4.66266275 _cell_length_c 5.21366334 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Te2Br _chemical_formula_sum 'Te2 Br1' _cell_volume 98.16159885 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 0.00000000 1 Te Te1 1 0.00000000 2.69198959 3.19321791 1 Te Te2 1 2.33133137 1.34599480 2.02044543 1 [/CIF]
BrTe2
P-3m1
164
trigonal
-3m
5,668.747152
false
[CIF] data_RePb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.59659685 _cell_length_b 7.59659685 _cell_length_c 7.59659685 _cell_angle_alpha 155.71002040 _cell_angle_beta 155.71002040 _cell_angle_gamma 34.61875342 _symmetry_Int_Tables_number 1 _chemical_formula_structural RePb2 _chemical_formula_sum 'Re1 Pb2' _cell_volume 74.10106764 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 -0.00000000 0.00000000 5.29755043 1 Pb Pb1 1 -0.00000000 0.00000000 9.20757573 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pb2Re
I4/mmm
139
tetragonal
4/mmm
13,459.069065
false
[CIF] data_BaCaZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13569455 _cell_length_b 6.13569455 _cell_length_c 6.13569455 _cell_angle_alpha 133.73561175 _cell_angle_beta 133.73561175 _cell_angle_gamma 67.50125074 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaZn2 _chemical_formula_sum 'Ba1 Ca1 Zn2' _cell_volume 118.56500628 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.41043151 2.55080318 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 2.41043151 -0.00000000 2.55080318 1 Zn Zn3 1 0.00000000 -0.00000000 5.10160636 1 [/CIF]
BaCaZn2
I-4m2
119
tetragonal
-42m
4,315.944793
false
[CIF] data_ScCoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15393795 _cell_length_b 4.15393795 _cell_length_c 4.15393795 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCoRh _chemical_formula_sum 'Sc1 Co1 Rh1' _cell_volume 50.68331534 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.46863885 1.46863885 1.46863885 1 Rh Rh1 1 2.93727769 2.93727769 2.93727769 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CoRhSc
F-43m
216
cubic
-43m
6,775.218263
false
[CIF] data_CuAg3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.54630945 _cell_length_b 2.75000000 _cell_length_c 6.54630945 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.37228510 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuAg3 _chemical_formula_sum 'Cu2 Ag6' _cell_volume 117.64489295 _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 3.27315554 1.37500000 4.62893796 1 Ag Ag1 1 0.19253834 1.37500000 1.36145009 1 Ag Ag2 1 1.54030818 0.00000000 6.26268038 1 Ag Ag3 1 4.62092442 0.00000000 0.27229347 1 Ag Ag4 1 2.88807707 1.37500000 1.90603589 1 Ag Ag5 1 5.96869426 1.37500000 5.17352376 1 Cu Cu6 1 5.00600111 0.00000000 2.99519366 1 Cu Cu7 1 1.15523149 0.00000000 3.53978019 1 [/CIF]
Ag6Cu2
P2/m
10
monoclinic
2/m
10,929.139036
false
[CIF] data_FeAgP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47764928 _cell_length_b 5.47764928 _cell_length_c 5.47764928 _cell_angle_alpha 149.60017702 _cell_angle_beta 149.60017702 _cell_angle_gamma 43.52861775 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeAgP _chemical_formula_sum 'Fe1 Ag1 P1' _cell_volume 41.97112713 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.17268776 1 Fe Fe1 1 0.00000000 -0.00000000 3.01110280 1 P P2 1 0.00000000 0.00000000 7.16495319 1 [/CIF]
AgFeP
I4mm
107
tetragonal
4mm
7,702.565661
false
[CIF] data_Rb3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.32511446 _cell_length_b 8.32511446 _cell_length_c 11.32580678 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Pt _chemical_formula_sum 'Rb12 Pt4' _cell_volume 679.79850740 _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 Pt Pt0 1 0.00000000 0.00000000 0.00000000 1 Pt Pt1 1 0.00000000 0.00000000 5.66290339 1 Pt Pt2 1 -0.00000000 4.80650708 2.83145170 1 Pt Pt3 1 4.16255723 2.40325354 8.49435509 1 Rb Rb4 1 -2.08127862 3.60488031 0.00000000 1 Rb Rb5 1 -2.08127862 3.60488031 5.66290339 1 Rb Rb6 1 -0.00000000 2.04968801 8.49435509 1 Rb Rb7 1 -2.38747535 6.18491661 8.49435509 1 Rb Rb8 1 1.77508188 1.02484400 2.83145170 1 Rb Rb9 1 4.16255723 0.00000000 0.00000000 1 Rb Rb10 1 4.16255723 0.00000000 5.66290339 1 Rb Rb11 1 2.08127862 3.60488031 0.00000000 1 Rb Rb12 1 2.08127862 3.60488031 5.66290339 1 Rb Rb13 1 2.38747535 6.18491661 8.49435509 1 Rb Rb14 1 6.55003258 1.02484400 2.83145170 1 Rb Rb15 1 4.16255723 5.16007261 2.83145170 1 [/CIF]
Pt4Rb12
P6_3/mmc
194
hexagonal
6/mmm
4,411.38041
false
[CIF] data_TaMnNbBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66351049 _cell_length_b 4.66351049 _cell_length_c 4.66351049 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMnNbBi _chemical_formula_sum 'Ta1 Mn1 Nb1 Bi1' _cell_volume 71.71729084 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.64879995 1.64879995 1.64879995 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 4.94639983 4.94639984 4.94639984 1 Ta Ta3 1 3.29759989 3.29759989 3.29759989 1 [/CIF]
BiMnNbTa
F-43m
216
cubic
-43m
12,451.566074
false
[CIF] data_Eu2PuRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12715089 _cell_length_b 5.12715089 _cell_length_c 5.12715089 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2PuRe _chemical_formula_sum 'Eu2 Pu1 Re1' _cell_volume 95.30447592 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.81272158 1.81272158 1.81272158 1 Eu Eu1 1 5.43816474 5.43816474 5.43816474 1 Pu Pu2 1 3.62544316 3.62544316 3.62544316 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Eu2PuRe
Fm-3m
225
cubic
m-3m
12,791.212962
false
[CIF] data_TaCuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43142507 _cell_length_b 3.43142507 _cell_length_c 5.33945165 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCuPt2 _chemical_formula_sum 'Ta1 Cu1 Pt2' _cell_volume 62.87032393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.08388365 1 Pt Pt1 1 1.71571253 1.71571253 5.21265740 1 Pt Pt2 1 0.00000000 0.00000000 1.42928407 1 Ta Ta3 1 1.71571253 1.71571253 2.62280401 1 [/CIF]
CuPt2Ta
P4mm
99
tetragonal
4mm
16,762.771048
false
[CIF] data_HfNi2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.68464725 _cell_length_b 6.68464725 _cell_length_c 6.68464725 _cell_angle_alpha 30.94030342 _cell_angle_beta 30.94030342 _cell_angle_gamma 30.94030342 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNi2Sb _chemical_formula_sum 'Hf1 Ni2 Sb1' _cell_volume 70.04018733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 -0.00000000 -0.00000000 9.53952137 1 Ni Ni1 1 0.00000000 0.00000000 4.79094701 1 Ni Ni2 1 0.00000000 -0.00000000 14.28809573 1 Sb Sb3 1 -0.00000000 0.00000000 0.00000000 1 [/CIF]
HfNi2Sb
R-3m
166
trigonal
-3m
9,901.490102
false
[CIF] data_Ba4NiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.13676971 _cell_length_b 7.13676971 _cell_length_c 7.13676971 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4NiW _chemical_formula_sum 'Ba4 Ni1 W1' _cell_volume 257.03369065 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.78520186 3.78520186 6.30771466 1 Ba Ba1 1 3.78520186 6.30771466 3.78520186 1 Ba Ba2 1 6.30771466 3.78520186 3.78520186 1 Ba Ba3 1 6.30771466 6.30771466 6.30771466 1 Ni Ni4 1 0.00000000 0.00000000 0.00000000 1 W W5 1 2.52322913 2.52322913 2.52322913 1 [/CIF]
Ba4NiW
F-43m
216
cubic
-43m
5,115.607903
false
[CIF] data_Al2InP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55223476 _cell_length_b 5.55223476 _cell_length_c 5.55223476 _cell_angle_alpha 144.17702286 _cell_angle_beta 128.28822027 _cell_angle_gamma 64.50407876 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2InP _chemical_formula_sum 'Al2 In1 P1' _cell_volume 77.65896029 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 2.42138021 2.79452482 1 Al Al1 1 1.70757547 0.00000000 1.90104913 1 In In2 1 0.00000000 0.00000000 4.69557395 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2InP
Immm
71
orthorhombic
mmm
4,271.248456
false
[CIF] data_Ba2SmMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07960520 _cell_length_b 6.07960520 _cell_length_c 6.07960520 _cell_angle_alpha 119.46300780 _cell_angle_beta 119.46300780 _cell_angle_gamma 90.93264174 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2SmMoO6 _chemical_formula_sum 'Ba2 Sm1 Mo1 O6' _cell_volume 160.16205610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.06444210 0.00000000 2.13189990 1 Ba Ba1 1 0.00000000 3.06444210 2.13189989 1 Sm Sm2 1 0.00000000 -0.00000000 4.26379979 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.00000000 -0.00000000 1.95819687 1 O O5 1 -0.00000000 0.00000000 6.56940271 1 O O6 1 1.33426195 4.58139653 -0.00000000 1 O O7 1 1.73018015 -1.51695443 4.26379979 1 O O8 1 1.51695443 1.73018015 4.26379979 1 O O9 1 1.54748767 1.33426195 0.00000000 1 [/CIF]
Ba2MoO6Sm
I4/m
87
tetragonal
4/m
6,396.667707
false
[CIF] data_GaMoAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.58690089 _cell_length_b 9.58690089 _cell_length_c 9.58690089 _cell_angle_alpha 17.35032257 _cell_angle_beta 17.35032257 _cell_angle_gamma 17.35032257 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaMoAu2 _chemical_formula_sum 'Ga1 Mo1 Au2' _cell_volume 68.37935993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 21.24701166 1 Au Au1 1 -0.00000000 0.00000000 7.07412069 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 -0.00000000 0.00000000 14.16056618 1 [/CIF]
Au2GaMo
R-3m
166
trigonal
-3m
13,589.838516
false
[CIF] data_Mg2CdFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21141661 _cell_length_b 4.21141661 _cell_length_c 4.10259033 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2CdFe _chemical_formula_sum 'Mg2 Cd1 Fe1' _cell_volume 72.76366444 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 2.10570830 2.10570830 0.00000000 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 0.00000000 2.10570830 2.05129516 1 Mg Mg3 1 2.10570830 0.00000000 2.05129516 1 [/CIF]
CdFeMg2
P4/mmm
123
tetragonal
4/mmm
4,949.249627
false
[CIF] data_InSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34660377 _cell_length_b 4.34660377 _cell_length_c 4.34660377 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InSb _chemical_formula_sum 'In1 Sb1' _cell_volume 58.06777145 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 3.07351300 3.07351300 3.07351300 1 [/CIF]
InSb
Fm-3m
225
cubic
m-3m
6,765.319238
false
[CIF] data_Al2PbSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92526844 _cell_length_b 5.92526844 _cell_length_c 5.92526844 _cell_angle_alpha 138.11972131 _cell_angle_beta 138.11972131 _cell_angle_gamma 60.71968927 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2PbSe _chemical_formula_sum 'Al2 Pb1 Se1' _cell_volume 91.71050440 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 2.11764580 2.55636259 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 2.11764580 -0.00000000 2.55636259 1 Se Se3 1 0.00000000 0.00000000 5.11272517 1 [/CIF]
Al2PbSe
I-4m2
119
tetragonal
-42m
6,158.374778
false
[CIF] data_Ru2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.44233093 _cell_length_b 9.44233093 _cell_length_c 5.01864301 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru2W _chemical_formula_sum 'Ru20 W10' _cell_volume 447.45023324 _cell_formula_units_Z 10 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.50565935 0.93667158 2.50932150 1 Ru Ru1 1 0.93667158 8.50565935 2.50932150 1 Ru Ru2 1 3.78449389 3.78449389 0.00000000 1 Ru Ru3 1 5.65783704 5.65783704 0.00000000 1 Ru Ru4 1 5.33934600 7.23251550 2.50932150 1 Ru Ru5 1 4.10298493 2.20981543 2.50932150 1 Ru Ru6 1 6.93098089 0.61818053 0.00000000 1 Ru Ru7 1 2.51135004 8.82415040 0.00000000 1 Ru Ru8 1 8.82415040 2.51135004 0.00000000 1 Ru Ru9 1 0.61818053 6.93098089 0.00000000 1 Ru Ru10 1 7.23251550 5.33934600 2.50932150 1 Ru Ru11 1 2.20981543 4.10298493 2.50932150 1 Ru Ru12 1 7.70707213 7.70707213 3.75320236 1 Ru Ru13 1 1.73525880 1.73525880 3.75320236 1 Ru Ru14 1 6.45642426 2.98590667 1.24388086 1 Ru Ru15 1 2.98590667 6.45642426 1.24388086 1 Ru Ru16 1 6.45642426 2.98590667 3.77476215 1 Ru Ru17 1 2.98590667 6.45642426 3.77476215 1 Ru Ru18 1 7.70707213 7.70707213 1.26544065 1 Ru Ru19 1 1.73525880 1.73525880 1.26544065 1 W W20 1 4.72116547 4.72116547 2.50932150 1 W W21 1 0.00000000 0.00000000 0.00000000 1 W W22 1 6.02937549 0.35366033 2.50932150 1 W W23 1 3.41295544 9.08867060 2.50932150 1 W W24 1 4.36750513 1.30821002 0.00000000 1 W W25 1 5.07482580 8.13412091 0.00000000 1 W W26 1 8.13412091 5.07482580 0.00000000 1 W W27 1 1.30821002 4.36750513 0.00000000 1 W W28 1 0.35366033 6.02937549 2.50932150 1 W W29 1 9.08867060 3.41295544 2.50932150 1 [/CIF]
Ru20W10
P4_2/mnm
136
tetragonal
4/mmm
14,324.159902
false
[CIF] data_BaCuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02757873 _cell_length_b 4.02757873 _cell_length_c 4.02757873 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCuO3 _chemical_formula_sum 'Ba1 Cu1 O3' _cell_volume 65.33292705 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 2.01378937 2.01378937 2.01378937 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 2.01378937 0.00000000 0.00000000 1 O O3 1 0.00000000 2.01378937 0.00000000 1 O O4 1 0.00000000 0.00000000 2.01378937 1 [/CIF]
BaCuO3
Pm-3m
221
cubic
m-3m
6,325.452858
false
[CIF] data_YV2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99590447 _cell_length_b 3.99590447 _cell_length_c 4.42170044 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YV2Ge _chemical_formula_sum 'Y1 V2 Ge1' _cell_volume 70.60240738 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 V V1 1 0.00000000 1.99795223 2.21085022 1 V V2 1 1.99795223 0.00000000 2.21085022 1 Y Y3 1 1.99795223 1.99795223 0.00000000 1 [/CIF]
GeV2Y
P4/mmm
123
tetragonal
4/mmm
6,195.738157
false
[CIF] data_Ba2ScW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77798541 _cell_length_b 4.77798541 _cell_length_c 5.34012271 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2ScW _chemical_formula_sum 'Ba2 Sc1 W1' _cell_volume 121.91043341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 2.38899271 0.00000000 2.67006136 1 Ba Ba1 1 0.00000000 2.38899271 2.67006136 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 2.38899271 2.38899271 0.00000000 1 [/CIF]
Ba2ScW
P4/mmm
123
tetragonal
4/mmm
6,857.479082
false
[CIF] data_Ni2OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92406223 _cell_length_b 2.92406223 _cell_length_c 5.84913006 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2OsRu _chemical_formula_sum 'Ni2 Os1 Ru1' _cell_volume 50.01088045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.46203112 1.46203112 1.46319346 1 Ni Ni1 1 1.46203112 1.46203112 4.38593660 1 Os Os2 1 0.00000000 0.00000000 2.92456503 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ni2OsRu
P4/mmm
123
tetragonal
4/mmm
13,569.855025
false
[CIF] data_VPdW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96704589 _cell_length_b 4.96704589 _cell_length_c 4.96704589 _cell_angle_alpha 148.65382470 _cell_angle_beta 134.19979881 _cell_angle_gamma 56.55045463 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPdW _chemical_formula_sum 'V1 Pd1 W1' _cell_volume 45.38012069 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 -0.00000000 -0.00000000 0.02854849 1 V V1 1 0.00000000 -0.00000000 5.85553002 1 W W2 1 0.00000000 -0.00000000 2.86469979 1 [/CIF]
PdVW
Imm2
44
orthorhombic
mm2
12,485.167771
false
[CIF] data_ZnFe2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93224485 _cell_length_b 2.93224485 _cell_length_c 5.84515509 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnFe2Ru _chemical_formula_sum 'Zn1 Fe2 Ru1' _cell_volume 50.25699336 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.46612243 1.46612243 0.07868362 1 Fe Fe1 1 0.00000000 0.00000000 1.40099611 1 Ru Ru2 1 1.46612243 1.46612243 2.82988987 1 Zn Zn3 1 0.00000000 0.00000000 4.45816309 1 [/CIF]
Fe2RuZn
P4mm
99
tetragonal
4mm
9,190.011283
false
[CIF] data_RbMnTl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.30886412 _cell_length_b 6.30886412 _cell_length_c 6.30886412 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMnTl3 _chemical_formula_sum 'Rb1 Mn1 Tl3' _cell_volume 251.10393649 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.15443206 0.00000000 3.15443206 1 Tl Tl1 1 3.15443206 3.15443206 0.00000000 1 Tl Tl2 1 0.00000000 3.15443206 3.15443206 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 Rb Rb4 1 3.15443206 3.15443206 3.15443206 1 [/CIF]
MnRbTl3
Pm-3m
221
cubic
m-3m
4,983.230335
false
[CIF] data_TiCuOsPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37163550 _cell_length_b 4.37163550 _cell_length_c 4.37163550 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCuOsPt _chemical_formula_sum 'Ti1 Cu1 Os1 Pt1' _cell_volume 59.07678266 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 4.63681966 4.63681966 4.63681966 1 Os Os1 1 1.54560655 1.54560655 1.54560655 1 Pt Pt2 1 3.09121311 3.09121311 3.09121311 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CuOsPtTi
F-43m
216
cubic
-43m
13,962.077009
false
[CIF] data_MgTl2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89703124 _cell_length_b 4.89703124 _cell_length_c 4.89703124 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTl2V _chemical_formula_sum 'Mg1 Tl2 V1' _cell_volume 83.03928991 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl1 1 5.19408600 5.19408600 5.19408600 1 Tl Tl2 1 1.73136200 1.73136200 1.73136200 1 V V3 1 3.46272400 3.46272400 3.46272400 1 [/CIF]
MgTl2V
Fm-3m
225
cubic
m-3m
9,678.823869
false
[CIF] data_NaGd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30478516 _cell_length_b 3.30478516 _cell_length_c 5.86375500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaGd _chemical_formula_sum 'Na1 Gd1' _cell_volume 64.04161582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.65239258 1.65239258 2.93187750 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GdNa
P4/mmm
123
tetragonal
4/mmm
4,673.448263
false
[CIF] data_VCrRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94406226 _cell_length_b 2.94406226 _cell_length_c 6.26730797 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCrRh2 _chemical_formula_sum 'V1 Cr1 Rh2' _cell_volume 54.32190807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.47203113 1.47203113 4.64207850 1 Rh Rh1 1 0.00000000 0.00000000 6.03265820 1 Rh Rh2 1 1.47203113 1.47203113 1.79033988 1 V V3 1 0.00000000 0.00000000 3.20319334 1 [/CIF]
CrRh2V
P4mm
99
tetragonal
4mm
9,437.980555
false
[CIF] data_Nd2ThAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44076242 _cell_length_b 5.44076242 _cell_length_c 5.44076242 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2ThAu _chemical_formula_sum 'Nd2 Th1 Au1' _cell_volume 113.88441306 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Nd Nd1 1 5.77080000 5.77080000 5.77080000 1 Nd Nd2 1 1.92360000 1.92360000 1.92360000 1 Th Th3 1 3.84720000 3.84720000 3.84720000 1 [/CIF]
AuNd2Th
Fm-3m
225
cubic
m-3m
10,461.641469
false
[CIF] data_ZrGa2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98665260 _cell_length_b 3.98665260 _cell_length_c 4.17843885 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGa2Os _chemical_formula_sum 'Zr1 Ga2 Os1' _cell_volume 66.40959564 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 1.99332630 2.08921943 1 Ga Ga1 1 1.99332630 0.00000000 2.08921943 1 Os Os2 1 1.99332630 1.99332630 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga2OsZr
P4/mmm
123
tetragonal
4/mmm
10,524.396156
false
[CIF] data_Mg2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65681180 _cell_length_b 4.65681180 _cell_length_c 5.46892326 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Re _chemical_formula_sum 'Mg4 Re2' _cell_volume 102.70931552 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 2.73446163 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 -0.00000000 2.68861155 1.36723082 1 Mg Mg3 1 2.32840590 1.34430577 4.10169245 1 Re Re4 1 -0.00000000 2.68861155 4.10169245 1 Re Re5 1 2.32840590 1.34430577 1.36723082 1 [/CIF]
Mg4Re2
P6_3/mmc
194
hexagonal
6/mmm
7,592.744542
false
[CIF] data_CaAlCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.96586653 _cell_length_b 5.96586653 _cell_length_c 5.96586653 _cell_angle_alpha 148.44683534 _cell_angle_beta 147.19735356 _cell_angle_gamma 46.15605469 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAlCu _chemical_formula_sum 'Ca1 Al1 Cu1' _cell_volume 59.98632273 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 -0.00000000 10.57580936 1 Ca Ca1 1 -0.00000000 -0.00000000 7.36603210 1 Cu Cu2 1 -0.00000000 0.00000000 4.01187654 1 [/CIF]
AlCaCu
Imm2
44
orthorhombic
mm2
3,615.41747
false
[CIF] data_MgNb2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44339338 _cell_length_b 5.44339338 _cell_length_c 5.44339338 _cell_angle_alpha 148.06671798 _cell_angle_beta 126.38096338 _cell_angle_gamma 63.78019268 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNb2Cu _chemical_formula_sum 'Mg1 Nb2 Cu1' _cell_volume 67.96193989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.49735580 0.00000000 4.60490349 1 Mg Mg1 1 0.00000000 0.00000000 6.71333103 1 Nb Nb2 1 1.49735580 -0.00000000 0.09271826 1 Nb Nb3 1 -0.00000000 -0.00000000 2.45439923 1 [/CIF]
CuMgNb2
Imm2
44
orthorhombic
mm2
6,686.527272
false
[CIF] data_Sc3BP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51554293 _cell_length_b 4.51554293 _cell_length_c 4.51554293 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3BP _chemical_formula_sum 'Sc3 B1 P1' _cell_volume 92.07249812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 2.25777146 2.25777146 2.25777146 1 Sc Sc2 1 2.25777146 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 2.25777146 0.00000000 1 Sc Sc4 1 0.00000000 0.00000000 2.25777146 1 [/CIF]
BPSc3
Pm-3m
221
cubic
m-3m
3,185.949987
false
[CIF] data_Nb2OsBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61605132 _cell_length_b 4.61605132 _cell_length_c 4.61605132 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2OsBr _chemical_formula_sum 'Nb2 Os1 Br1' _cell_volume 69.54996048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 3.26404119 3.26404119 3.26404119 1 Nb Nb2 1 1.63202060 1.63202059 1.63202059 1 Os Os3 1 4.89606178 4.89606178 4.89606178 1 [/CIF]
BrNb2Os
F-43m
216
cubic
-43m
10,885.950216
false
[CIF] data_NaYTaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79391973 _cell_length_b 4.79391973 _cell_length_c 4.79391973 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaYTaRh _chemical_formula_sum 'Na1 Y1 Ta1 Rh1' _cell_volume 77.90355492 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 5.08471973 5.08471973 5.08471973 1 Ta Ta2 1 3.38981315 3.38981315 3.38981315 1 Y Y3 1 1.69490658 1.69490658 1.69490658 1 [/CIF]
NaRhTaY
F-43m
216
cubic
-43m
8,435.515871
false
[CIF] data_PmEu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52286075 _cell_length_b 4.52286075 _cell_length_c 4.52286075 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PmEu _chemical_formula_sum 'Pm1 Eu1' _cell_volume 65.42212615 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.59907275 1.59907275 1.59907275 1 Pm Pm1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
EuPm
F-43m
216
cubic
-43m
7,537.516011
false
[CIF] data_CdIr3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85659468 _cell_length_b 4.85659468 _cell_length_c 4.85659468 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdIr3Au _chemical_formula_sum 'Cd1 Ir3 Au1' _cell_volume 114.55012814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.42829734 0.00000000 1 Ir Ir1 1 0.00000000 0.00000000 2.42829734 1 Ir Ir2 1 2.42829734 0.00000000 0.00000000 1 Au Au3 1 2.42829734 2.42829734 2.42829734 1 Cd Cd4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuCdIr3
Pm-3m
221
cubic
m-3m
12,844.027997
false
[CIF] data_Sm2MnBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97980123 _cell_length_b 4.97980123 _cell_length_c 4.97980123 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2MnBe _chemical_formula_sum 'Sm2 Mn1 Be1' _cell_volume 87.32146777 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 3.52125122 3.52125122 3.52125122 1 Sm Sm2 1 5.28187683 5.28187683 5.28187683 1 Sm Sm3 1 1.76062561 1.76062561 1.76062561 1 [/CIF]
BeMnSm2
Fm-3m
225
cubic
m-3m
6,934.711175
false
[CIF] data_Tc4Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.70379341 _cell_length_b 7.70379341 _cell_length_c 7.70379341 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc4Te _chemical_formula_sum 'Tc16 Te4' _cell_volume 351.95893376 _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 Tc Tc0 1 2.83770665 2.83770665 2.83770665 1 Tc Tc1 1 -1.61008055 1.61008055 1.61008055 1 Tc Tc2 1 1.61008055 -1.61008055 1.61008055 1 Tc Tc3 1 1.61008055 1.61008055 -1.61008055 1 Tc Tc4 1 0.00000000 -0.00000000 5.78451885 1 Tc Tc5 1 -0.00000000 0.00000000 3.11105555 1 Tc Tc6 1 0.00000000 5.78451885 -0.00000000 1 Tc Tc7 1 -0.00000000 3.11105555 0.00000000 1 Tc Tc8 1 5.78451885 0.00000000 -0.00000000 1 Tc Tc9 1 3.11105555 -0.00000000 0.00000000 1 Tc Tc10 1 4.44778720 -0.00000000 2.22389360 1 Tc Tc11 1 0.00000000 4.44778720 2.22389360 1 Tc Tc12 1 0.00000000 2.22389360 4.44778720 1 Tc Tc13 1 4.44778720 2.22389360 -0.00000000 1 Tc Tc14 1 2.22389360 4.44778720 -0.00000000 1 Tc Tc15 1 2.22389360 -0.00000000 4.44778720 1 Te Te16 1 1.38273751 1.38273751 1.38273751 1 Te Te17 1 -3.06504969 3.06504969 3.06504969 1 Te Te18 1 3.06504969 -3.06504969 3.06504969 1 Te Te19 1 3.06504969 3.06504969 -3.06504969 1 [/CIF]
Tc16Te4
I-43m
217
cubic
-43m
9,874.279499
false
[CIF] data_YSnBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94805132 _cell_length_b 3.94805132 _cell_length_c 7.16602132 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSnBr2 _chemical_formula_sum 'Y1 Sn1 Br2' _cell_volume 111.69755703 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.97402566 1.97402566 6.76428506 1 Br Br1 1 0.00000000 0.00000000 1.57615270 1 Sn Sn2 1 1.97402566 1.97402566 3.75538106 1 Y Y3 1 0.00000000 0.00000000 5.81923440 1 [/CIF]
Br2SnY
P4mm
99
tetragonal
4mm
5,462.265005
false
[CIF] data_ZnCdAgGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77450015 _cell_length_b 4.77450015 _cell_length_c 4.77450015 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCdAgGe _chemical_formula_sum 'Zn1 Cd1 Ag1 Ge1' _cell_volume 76.96065142 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.68804072 1.68804072 1.68804072 1 Cd Cd1 1 5.06412215 5.06412215 5.06412215 1 Ge Ge2 1 3.37608143 3.37608143 3.37608143 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgCdGeZn
F-43m
216
cubic
-43m
7,730.831382
false
[CIF] data_YTiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88763142 _cell_length_b 4.88763142 _cell_length_c 4.88763142 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTiSn _chemical_formula_sum 'Y1 Ti1 Sn1' _cell_volume 82.56202679 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 1.72803866 1.72803866 1.72803866 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 5.18411598 5.18411598 5.18411598 1 [/CIF]
SnTiY
F-43m
216
cubic
-43m
5,138.430702
false
[CIF] data_MnBeTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29032337 _cell_length_b 4.29032337 _cell_length_c 4.29032337 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnBeTe _chemical_formula_sum 'Mn1 Be1 Te1' _cell_volume 55.84124391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 3.03371675 3.03371675 3.03371675 1 Te Te2 1 4.55057513 4.55057513 4.55057513 1 [/CIF]
BeMnTe
F-43m
216
cubic
-43m
5,696.087925
false
[CIF] data_MnZnTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69122372 _cell_length_b 2.69122372 _cell_length_c 7.44049466 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnZnTc2 _chemical_formula_sum 'Mn1 Zn1 Tc2' _cell_volume 53.88915989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 1.34561186 1.34561186 1.71246697 1 Tc Tc2 1 1.34561186 1.34561186 5.72802769 1 Zn Zn3 1 0.00000000 0.00000000 3.72024733 1 [/CIF]
MnTc2Zn
P4/mmm
123
tetragonal
4/mmm
9,802.86264
false
[CIF] data_TaW2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75568216 _cell_length_b 2.75568216 _cell_length_c 8.97877755 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaW2Au _chemical_formula_sum 'Ta1 W2 Au1' _cell_volume 68.18289880 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.48938878 1 Ta Ta1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 1.37784108 1.37784108 2.28470786 1 W W3 1 1.37784108 1.37784108 6.69406969 1 [/CIF]
AuTaW2
P4/mmm
123
tetragonal
4/mmm
18,158.346627
false
[CIF] data_KHfH3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06665203 _cell_length_b 4.06665203 _cell_length_c 4.06665203 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHfH3 _chemical_formula_sum 'K1 Hf1 H3' _cell_volume 67.25290346 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 2.03332602 0.00000000 2.03332602 1 H H1 1 2.03332602 2.03332602 0.00000000 1 H H2 1 0.00000000 2.03332602 2.03332602 1 K K3 1 0.00000000 0.00000000 0.00000000 1 Hf Hf4 1 2.03332602 2.03332602 2.03332602 1 [/CIF]
H3HfK
Pm-3m
221
cubic
m-3m
5,447.126072
false
[CIF] data_KLiMgSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35439754 _cell_length_b 5.35439754 _cell_length_c 5.35439754 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLiMgSn _chemical_formula_sum 'K1 Li1 Mg1 Sn1' _cell_volume 108.54675372 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.89306540 1.89306540 1.89306540 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 5.67919622 5.67919622 5.67919622 1 Sn Sn3 1 3.78613081 3.78613081 3.78613081 1 [/CIF]
KLiMgSn
F-43m
216
cubic
-43m
2,892.136707
false
[CIF] data_Mg2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58515770 _cell_length_b 5.58515770 _cell_length_c 5.58515770 _cell_angle_alpha 53.19283120 _cell_angle_beta 53.19283120 _cell_angle_gamma 53.19283120 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Tc _chemical_formula_sum 'Mg4 Tc2' _cell_volume 103.55114704 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 -0.81128255 1.40518260 7.17140701 1 Mg Mg1 1 1.62256511 -0.00000000 7.17140701 1 Mg Mg2 1 -0.81128255 -1.40518260 7.17140701 1 Mg Mg3 1 0.00000000 -0.00000000 -0.00000000 1 Tc Tc4 1 0.00000000 -0.00000000 4.73297258 1 Tc Tc5 1 0.00000000 -0.00000000 9.60984145 1 [/CIF]
Mg4Tc2
R32
155
trigonal
32
4,731.11926
false
[CIF] data_YTaTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54332980 _cell_length_b 3.54332980 _cell_length_c 7.36397503 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTaTe2 _chemical_formula_sum 'Y1 Ta1 Te2' _cell_volume 92.45607652 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.00000000 3.68198752 1 Te Te1 1 1.77166490 1.77166490 5.35524288 1 Te Te2 1 1.77166490 1.77166490 2.00873215 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
TaTe2Y
P4/mmm
123
tetragonal
4/mmm
9,430.317405
false
[CIF] data_InRhAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.51818819 _cell_length_b 9.51818819 _cell_length_c 9.51818819 _cell_angle_alpha 18.14139224 _cell_angle_beta 18.14139224 _cell_angle_gamma 18.14139224 _symmetry_Int_Tables_number 1 _chemical_formula_structural InRhAu2 _chemical_formula_sum 'In1 Rh1 Au2' _cell_volume 73.00289910 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 20.95408053 1 Au Au1 1 0.00000000 0.00000000 7.12335862 1 In In2 1 0.00000000 0.00000000 14.03871958 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au2InRh
R-3m
166
trigonal
-3m
13,912.868586
false
[CIF] data_PdBrCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83429757 _cell_length_b 4.83429757 _cell_length_c 4.83429757 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdBrCl2 _chemical_formula_sum 'Pd1 Br1 Cl2' _cell_volume 79.88866062 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.41836459 3.41836459 3.41836459 1 Cl Cl1 1 5.12754689 5.12754689 5.12754689 1 Cl Cl2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 1.70918230 1.70918230 1.70918230 1 [/CIF]
BrCl2Pd
F-43m
216
cubic
-43m
5,346.699093
false
[CIF] data_HgGeIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56766593 _cell_length_b 4.56766593 _cell_length_c 4.56766593 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgGeIr2 _chemical_formula_sum 'Hg1 Ge1 Ir2' _cell_volume 67.38573965 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 -0.00000000 -0.00000000 0.00000000 1 Hg Hg1 1 1.61491377 1.61491377 1.61491378 1 Ir Ir2 1 3.22982755 3.22982755 3.22982755 1 Ir Ir3 1 4.84474133 4.84474133 4.84474133 1 [/CIF]
GeHgIr2
F-43m
216
cubic
-43m
16,206.348261
false
[CIF] data_K2BaSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03171711 _cell_length_b 5.03171711 _cell_length_c 6.86187334 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2BaSe _chemical_formula_sum 'K2 Ba1 Se1' _cell_volume 173.73012429 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 2.51585856 2.51585856 0.00000000 1 K K1 1 2.51585856 0.00000000 3.43093667 1 K K2 1 0.00000000 2.51585856 3.43093667 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaK2Se
P4/mmm
123
tetragonal
4/mmm
2,814.719233
false
[CIF] data_BaSr2Np _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.52371908 _cell_length_b 6.52371908 _cell_length_c 6.52371908 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSr2Np _chemical_formula_sum 'Ba1 Sr2 Np1' _cell_volume 196.32280775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.61296600 4.61296600 4.61296600 1 Sr Sr1 1 6.91944900 6.91944900 6.91944900 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 Np Np3 1 2.30648300 2.30648300 2.30648300 1 [/CIF]
BaNpSr2
F-43m
216
cubic
-43m
4,648.351782
false
[CIF] data_Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59291343 _cell_length_b 3.59291343 _cell_length_c 3.59291343 _cell_angle_alpha 127.87665418 _cell_angle_beta 127.87665418 _cell_angle_gamma 76.82492874 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb _chemical_formula_sum Sb1 _cell_volume 28.05884576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Sb
I4/mmm
139
tetragonal
4/mmm
7,205.828724
false
[CIF] data_LiHf2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91640083 _cell_length_b 2.91640083 _cell_length_c 10.07505399 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 113.91364217 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHf2Mo _chemical_formula_sum 'Li1 Hf2 Mo1' _cell_volume 78.33625759 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.23922702 1 Hf Hf1 1 1.59022855 0.00000000 7.57298022 1 Li Li2 1 0.00000000 0.00000000 4.84427476 1 Mo Mo3 1 1.59022855 0.00000000 2.45609898 1 [/CIF]
Hf2LiMo
Cmm2
35
orthorhombic
mm2
9,748.364167
false
[CIF] data_BaZnTcSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19290979 _cell_length_b 5.19290979 _cell_length_c 5.19290979 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZnTcSn _chemical_formula_sum 'Ba1 Zn1 Tc1 Sn1' _cell_volume 99.01872684 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.50791260 5.50791260 5.50791259 1 Sn Sn1 1 3.67194173 3.67194173 3.67194173 1 Tc Tc2 1 1.83597086 1.83597086 1.83597086 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaSnTcZn
F-43m
216
cubic
-43m
7,048.798914
false
[CIF] data_Te2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21323488 _cell_length_b 5.21323488 _cell_length_c 6.36757892 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Te2Au _chemical_formula_sum 'Te4 Au2' _cell_volume 149.87167228 _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 Au Au0 1 2.60661744 1.50493128 1.59189473 1 Au Au1 1 0.00000000 3.00986256 4.77568419 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 0.00000000 0.00000000 3.18378946 1 Te Te4 1 2.60661744 1.50493128 4.77568419 1 Te Te5 1 0.00000000 3.00986256 1.59189473 1 [/CIF]
Au2Te4
P6_3/mmc
194
hexagonal
6/mmm
10,019.775461
false
[CIF] data_NaHfTiAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77426970 _cell_length_b 4.77426970 _cell_length_c 4.77426970 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHfTiAl _chemical_formula_sum 'Na1 Hf1 Ti1 Al1' _cell_volume 76.94950820 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 3.37591848 3.37591848 3.37591848 1 Hf Hf1 1 5.06387772 5.06387772 5.06387772 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 1.68795924 1.68795924 1.68795924 1 [/CIF]
AlHfNaTi
F-43m
216
cubic
-43m
5,963.052411
false
[CIF] data_HfGa2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10714538 _cell_length_b 5.10714538 _cell_length_c 2.87060675 _cell_angle_alpha 97.76392469 _cell_angle_beta 97.76392469 _cell_angle_gamma 114.33538862 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGa2Tc _chemical_formula_sum 'Hf1 Ga2 Tc1' _cell_volume 66.06963333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 1.02687676 -2.14566762 1.39003613 1 Ga Ga1 1 1.02687676 2.14566762 1.39003613 1 Hf Hf2 1 2.76900265 0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga2HfTc
C2/m
12
monoclinic
2/m
10,476.564237
false
[CIF] data_ZrZnMoC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27795734 _cell_length_b 4.27795734 _cell_length_c 4.27795734 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrZnMoC _chemical_formula_sum 'Zr1 Zn1 Mo1 C1' _cell_volume 55.35977948 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 1.51248632 1.51248632 1.51248632 1 Mo Mo1 1 4.53745897 4.53745897 4.53745897 1 Zn Zn2 1 3.02497265 3.02497265 3.02497265 1 C C3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CMoZnZr
F-43m
216
cubic
-43m
7,936.025568
false
[CIF] data_KScCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39685982 _cell_length_b 3.39685982 _cell_length_c 8.86923497 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KScCr2 _chemical_formula_sum 'K1 Sc1 Cr2' _cell_volume 102.33905665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.69842991 1.69842991 6.08515276 1 Cr Cr1 1 1.69842991 1.69842991 2.78408221 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 4.43461749 1 [/CIF]
Cr2KSc
P4/mmm
123
tetragonal
4/mmm
3,051.22359
false
[CIF] data_FeBrCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04132274 _cell_length_b 3.04132274 _cell_length_c 8.17472085 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeBrCl2 _chemical_formula_sum 'Fe1 Br1 Cl2' _cell_volume 75.61325773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.52066137 1.52066137 5.51538009 1 Cl Cl1 1 0.00000000 0.00000000 8.10653624 1 Cl Cl2 1 1.52066137 1.52066137 2.65915617 1 Fe Fe3 1 0.00000000 0.00000000 4.15572962 1 [/CIF]
BrCl2Fe
P4mm
99
tetragonal
4mm
4,538.473451
false
[CIF] data_LiCaBiAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12860116 _cell_length_b 5.12860116 _cell_length_c 5.12860116 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaBiAu _chemical_formula_sum 'Li1 Ca1 Bi1 Au1' _cell_volume 95.38537283 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.81323433 1.81323433 1.81323433 1 Bi Bi1 1 5.43970299 5.43970299 5.43970299 1 Ca Ca2 1 3.62646866 3.62646866 3.62646866 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuBiCaLi
F-43m
216
cubic
-43m
7,885.566361
false
[CIF] data_Sr2ReGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.29219812 _cell_length_b 6.29219812 _cell_length_c 6.29219812 _cell_angle_alpha 144.08205216 _cell_angle_beta 130.98841565 _cell_angle_gamma 62.24029964 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2ReGe _chemical_formula_sum 'Sr2 Re1 Ge1' _cell_volume 109.10173135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 5.94593932 1 Re Re1 1 -0.00000000 2.60991085 2.01987100 1 Sr Sr2 1 -0.00000000 0.00000000 10.59391762 1 Sr Sr3 1 1.94011070 -0.00000000 2.98690726 1 [/CIF]
GeReSr2
Imm2
44
orthorhombic
mm2
6,606.846774
false
[CIF] data_BeAlAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54982269 _cell_length_b 4.54982269 _cell_length_c 4.54982269 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAlAs2 _chemical_formula_sum 'Be1 Al1 As2' _cell_volume 66.59910914 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.60860524 1.60860524 1.60860524 1 As As1 1 4.82581572 4.82581572 4.82581572 1 As As2 1 3.21721048 3.21721048 3.21721048 1 Be Be3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AlAs2Be
F-43m
216
cubic
-43m
4,633.537455
false
[CIF] data_B2TePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20595441 _cell_length_b 4.20595441 _cell_length_c 3.15643161 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 95.92108402 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2TePd _chemical_formula_sum 'B2 Te1 Pd1' _cell_volume 55.53954377 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.40824235 -1.56184718 1.57821581 1 B B1 1 1.40824235 1.56184718 1.57821581 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 2.81648469 0.00000000 0.00000000 1 [/CIF]
B2PdTe
Cmmm
65
orthorhombic
mmm
7,643.266388
false
[CIF] data_GaSb2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12244809 _cell_length_b 3.12244809 _cell_length_c 10.28810846 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.16558704 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaSb2Os _chemical_formula_sum 'Ga1 Sb2 Os1' _cell_volume 87.58851131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Os Os1 1 0.00000000 0.00000000 5.14405423 1 Sb Sb2 1 1.58087287 0.00000000 7.35545578 1 Sb Sb3 1 1.58087287 0.00000000 2.93265268 1 [/CIF]
GaOsSb2
Cmmm
65
orthorhombic
mmm
9,545.048466
false
[CIF] data_NbReTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85888504 _cell_length_b 4.85888504 _cell_length_c 4.85888504 _cell_angle_alpha 131.73951648 _cell_angle_beta 131.73951648 _cell_angle_gamma 70.64074471 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbReTc2 _chemical_formula_sum 'Nb1 Re1 Tc2' _cell_volume 62.57078340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 0.00000000 0.00000000 3.96452014 1 Tc Tc2 1 0.00000000 1.98637155 1.98226007 1 Tc Tc3 1 1.98637155 0.00000000 1.98226007 1 [/CIF]
NbReTc2
I4/mmm
139
tetragonal
4/mmm
12,656.927826
false
[CIF] data_NbCoSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90005604 _cell_length_b 3.90005604 _cell_length_c 5.49891813 _cell_angle_alpha 99.26417606 _cell_angle_beta 99.26417606 _cell_angle_gamma 42.20821372 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCoSi2 _chemical_formula_sum 'Nb1 Co1 Si2' _cell_volume 55.34928222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 3.16402155 -0.00000000 2.70821407 1 Si Si2 1 1.12161273 -0.00000000 4.39238003 1 Si Si3 1 5.20643037 -0.00000000 1.02404810 1 [/CIF]
CoNbSi2
C2/m
12
monoclinic
2/m
6,240.544994
false
[CIF] data_ThAs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02986832 _cell_length_b 5.02986832 _cell_length_c 5.02986832 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThAs3 _chemical_formula_sum 'Th1 As3' _cell_volume 89.98183587 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.33498100 5.33498100 5.33498100 1 As As1 1 1.77832700 1.77832700 1.77832700 1 As As2 1 0.00000000 0.00000000 0.00000000 1 Th Th3 1 3.55665400 3.55665400 3.55665400 1 [/CIF]
As3Th
Fm-3m
225
cubic
m-3m
8,429.912409
false
[CIF] data_TlSe2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05388584 _cell_length_b 4.08342374 _cell_length_c 7.64697667 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.01502733 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlSe2Br _chemical_formula_sum 'Tl1 Se2 Br1' _cell_volume 124.25393451 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 -0.46645328 0.00000000 5.36067727 1 Se Se1 1 -0.04895303 2.04171187 0.58510786 1 Se Se2 1 2.89841137 0.00000000 1.30414904 1 Tl Tl3 1 1.50620271 2.04171187 4.00921167 1 [/CIF]
BrSe2Tl
Pm
6
monoclinic
m
5,909.692116
false
[CIF] data_Ta2HgRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04838152 _cell_length_b 4.04838152 _cell_length_c 4.21245231 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2HgRu _chemical_formula_sum 'Ta2 Hg1 Ru1' _cell_volume 69.03953611 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 2.02419076 2.02419076 0.00000000 1 Ru Ru1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 0.00000000 2.02419076 2.10622615 1 Ta Ta3 1 2.02419076 0.00000000 2.10622615 1 [/CIF]
HgRuTa2
P4/mmm
123
tetragonal
4/mmm
15,959.844523
false
[CIF] data_HfBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94106658 _cell_length_b 5.94106658 _cell_length_c 5.94106658 _cell_angle_alpha 136.21465907 _cell_angle_beta 136.21465907 _cell_angle_gamma 63.64864300 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBi _chemical_formula_sum 'Hf2 Bi2' _cell_volume 99.08678673 _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 Bi Bi0 1 2.21524007 -0.00000000 2.52396984 1 Bi Bi1 1 0.00000000 -0.00000000 5.04793968 1 Hf Hf2 1 -0.00000000 2.21524007 2.52396984 1 Hf Hf3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2Hf2
I4_1/amd
141
tetragonal
4/mmm
12,986.791834
false