Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files
xet
Community
1
cif
stringlengths
674
4.09k
formula
stringlengths
1
20
spacegroup
stringlengths
2
10
spacegroup_number
int64
1
230
crystal_system
stringclasses
7 values
pointgroup
stringlengths
1
5
density
float64
91.6
41.4k
is_longer_than_allowed
bool
2 classes
[CIF] data_NbIn2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19425108 _cell_length_b 4.19425108 _cell_length_c 4.34774485 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbIn2B _chemical_formula_sum 'Nb1 In2 B1' _cell_volume 76.48440621 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.00000000 2.09712554 2.17387242 1 In In2 1 2.09712554 0.00000000 2.17387242 1 Nb Nb3 1 2.09712554 2.09712554 0.00000000 1 [/CIF]
BIn2Nb
P4/mmm
123
tetragonal
4/mmm
7,237.374752
false
[CIF] data_PmThV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14112495 _cell_length_b 5.14112495 _cell_length_c 5.14112495 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PmThV2 _chemical_formula_sum 'Pm1 Th1 V2' _cell_volume 96.08585953 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pm Pm0 1 0.00000000 0.00000000 0.00000000 1 Th Th1 1 3.63532431 3.63532431 3.63532431 1 V V2 1 5.45298647 5.45298647 5.45298647 1 V V3 1 1.81766216 1.81766216 1.81766216 1 [/CIF]
PmThV2
Fm-3m
225
cubic
m-3m
8,276.630233
false
[CIF] data_Ga2RhPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76669154 _cell_length_b 4.76669154 _cell_length_c 4.76669154 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2RhPb _chemical_formula_sum 'Ga2 Rh1 Pb1' _cell_volume 76.58366553 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 5.05583987 5.05583987 5.05583987 1 Ga Ga1 1 1.68527996 1.68527996 1.68527996 1 Pb Pb2 1 3.37055991 3.37055991 3.37055991 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga2PbRh
Fm-3m
225
cubic
m-3m
9,747.481047
false
[CIF] data_Ba2SiTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04213132 _cell_length_b 7.04213132 _cell_length_c 7.04213132 _cell_angle_alpha 139.73763786 _cell_angle_beta 139.73763786 _cell_angle_gamma 58.25187548 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2SiTe _chemical_formula_sum 'Ba2 Si1 Te1' _cell_volume 144.54694393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.15166769 1 Ba Ba1 1 0.00000000 2.42369534 3.07583385 1 Si Si2 1 0.00000000 -0.00000000 -0.00000000 1 Te Te3 1 2.42369534 -0.00000000 3.07583385 1 [/CIF]
Ba2SiTe
I-4m2
119
tetragonal
-42m
4,943.691871
false
[CIF] data_H4SO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.22967900 _cell_length_b 7.04961100 _cell_length_c 8.25980583 _cell_angle_alpha 90.00000000 _cell_angle_beta 106.78804801 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H4SO5 _chemical_formula_sum 'H16 S4 O20' _cell_volume 403.03081446 _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 H H0 1 0.95211501 2.55487772 2.22420293 1 H H1 1 -0.24073349 4.49473328 6.17808843 1 H H2 1 2.92024219 3.99375972 4.82608892 1 H H3 1 0.84822439 0.48950384 7.26089161 1 H H4 1 2.04107289 6.56010716 3.30700611 1 H H5 1 4.11309069 3.05585128 0.87220342 1 H H6 1 4.52522310 0.39991033 7.29188216 1 H H7 1 5.71807160 6.64970067 3.33799666 1 H H8 1 0.41404367 3.12151135 0.72694557 1 H H9 1 1.37827211 4.10950729 1.67565667 1 H H10 1 4.68809772 0.58085975 2.42120132 1 H H11 1 5.15961587 6.12287619 1.83866747 1 H H12 1 3.96676737 0.92673481 5.79255297 1 H H13 1 3.49524922 6.46875125 6.37508682 1 H H14 1 -0.77880483 3.92809965 4.68083107 1 H H15 1 0.18542361 2.94010371 5.62954217 1 S S16 1 4.35203951 2.85183553 3.67945422 1 S S17 1 1.76732123 6.39307368 0.39685149 1 S S18 1 0.57447273 0.65653732 4.35073699 1 S S19 1 3.15919101 4.19777547 7.63333972 1 O O20 1 5.81818315 5.18381161 0.76560666 1 O O21 1 0.33133455 1.59953559 3.26487350 1 O O22 1 -0.86151395 5.45007541 7.21875900 1 O O23 1 4.62533465 1.86579939 4.71949216 1 O O24 1 4.18444364 2.21968282 2.35002348 1 O O25 1 1.86123157 5.73484445 1.71504528 1 O O26 1 0.66838307 1.31476655 5.66893078 1 O O27 1 2.99159514 4.82992818 6.30390898 1 O O28 1 2.93641293 3.51540837 3.93463799 1 O O29 1 3.21558277 7.01890994 0.21025182 1 O O30 1 2.02273427 0.03070106 4.16413732 1 O O31 1 1.74356443 3.53420263 7.88852349 1 O O32 1 5.34929952 3.93338685 3.66544165 1 O O33 1 0.81109546 0.46162968 0.37180758 1 O O34 1 -0.38175304 6.58798132 4.32569308 1 O O35 1 4.15645102 3.11622415 7.61932715 1 O O36 1 1.17923892 3.15390432 1.42909238 1 O O37 1 4.92709053 6.68169180 2.65791254 1 O O38 1 3.73424203 0.36791920 6.61179804 1 O O39 1 -0.01360958 3.89570668 5.38297788 1 [/CIF]
H16O20S4
Pc
7
monoclinic
m
1,913.285207
false
[CIF] data_BiPd2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57127250 _cell_length_b 3.57127250 _cell_length_c 6.99818696 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiPd2Br _chemical_formula_sum 'Bi1 Pd2 Br1' _cell_volume 89.25478715 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.78563625 1.78563625 2.96592240 1 Br Br1 1 0.00000000 0.00000000 5.79662989 1 Pd Pd2 1 1.78563625 1.78563625 0.18560976 1 Pd Pd3 1 0.00000000 0.00000000 1.54911839 1 [/CIF]
BiBrPd2
P4mm
99
tetragonal
4mm
9,334.609309
false
[CIF] data_YbZr2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87001288 _cell_length_b 4.87001288 _cell_length_c 4.87001288 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbZr2Tc _chemical_formula_sum 'Yb1 Zr2 Tc1' _cell_volume 81.67240274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Yb Yb1 1 3.44361913 3.44361913 3.44361913 1 Zr Zr2 1 5.16542870 5.16542870 5.16542870 1 Zr Zr3 1 1.72180957 1.72180957 1.72180957 1 [/CIF]
TcYbZr2
Fm-3m
225
cubic
m-3m
9,238.892734
false
[CIF] data_FeSbPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87636846 _cell_length_b 4.08167171 _cell_length_c 4.15470089 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSbPt2 _chemical_formula_sum 'Fe1 Sb1 Pt2' _cell_volume 65.73594122 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.00000000 2.04083586 2.07735044 1 Pt Pt2 1 1.93818423 0.00000000 2.07735044 1 Sb Sb3 1 1.93818423 2.04083586 0.00000000 1 [/CIF]
FePt2Sb
Pmmm
47
orthorhombic
mmm
14,342.370854
false
[CIF] data_NbSn4Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98821706 _cell_length_b 5.98821706 _cell_length_c 5.98821706 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSn4Se _chemical_formula_sum 'Nb1 Sn4 Se1' _cell_volume 151.83699661 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.35146334 6.35146334 6.35146334 1 Se Se1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 5.29194570 5.29194570 3.17667208 1 Sn Sn3 1 5.29194570 3.17667208 5.29194570 1 Sn Sn4 1 3.17667208 5.29194570 5.29194570 1 Sn Sn5 1 3.17667208 3.17667208 3.17667208 1 [/CIF]
NbSeSn4
F-43m
216
cubic
-43m
7,072.592534
false
[CIF] data_LiCuSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57033325 _cell_length_b 4.57033325 _cell_length_c 4.57033325 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuSnAu _chemical_formula_sum 'Li1 Cu1 Sn1 Au1' _cell_volume 67.50385970 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 3.23171363 3.23171363 3.23171363 1 Cu Cu1 1 4.84757044 4.84757045 4.84757045 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 1.61585681 1.61585681 1.61585681 1 [/CIF]
AuCuLiSn
F-43m
216
cubic
-43m
9,499.304118
false
[CIF] data_CdPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66471602 _cell_length_b 5.66471602 _cell_length_c 4.62757200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdPd3 _chemical_formula_sum 'Cd2 Pd6' _cell_volume 128.59974332 _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 Cd Cd0 1 0.00000000 3.27052532 1.15689300 1 Cd Cd1 1 2.83235801 1.63526266 3.47067900 1 Pd Pd2 1 -0.00000000 1.62001226 3.47067900 1 Pd Pd3 1 1.42938624 4.09578185 3.47067900 1 Pd Pd4 1 -1.42938624 4.09578185 3.47067900 1 Pd Pd5 1 2.83235801 3.28577572 1.15689300 1 Pd Pd6 1 1.40297177 0.81000613 1.15689300 1 Pd Pd7 1 4.26174425 0.81000613 1.15689300 1 [/CIF]
Cd2Pd6
P6_3/mmc
194
hexagonal
6/mmm
11,147.869187
false
[CIF] data_ZrSb2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46670440 _cell_length_b 5.46670440 _cell_length_c 5.46670440 _cell_angle_alpha 133.84633978 _cell_angle_beta 133.84633978 _cell_angle_gamma 67.32810998 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSb2Mo _chemical_formula_sum 'Zr1 Sb2 Mo1' _cell_volume 83.56271909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.14275743 0.00000000 2.27497462 1 Sb Sb1 1 0.00000000 -0.00000000 4.54994925 1 Sb Sb2 1 0.00000000 2.14275743 2.27497462 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
MoSb2Zr
I-4m2
119
tetragonal
-42m
8,558.850477
false
[CIF] data_Ti2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18933159 _cell_length_b 5.21089856 _cell_length_c 3.17962527 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2B _chemical_formula_sum 'Ti4 B2' _cell_volume 85.98050292 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 2.59466580 2.60544928 1.58981263 1 Ti Ti2 1 1.82162031 3.93486982 0.00000000 1 Ti Ti3 1 3.36771128 1.27602874 0.00000000 1 Ti Ti4 1 0.77304549 1.32942054 1.58981263 1 Ti Ti5 1 4.41628610 3.88147802 1.58981263 1 [/CIF]
B2Ti4
Pnnm
58
orthorhombic
mmm
4,115.401256
false
[CIF] data_YNbOs4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26314221 _cell_length_b 5.26314221 _cell_length_c 5.26314221 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNbOs4 _chemical_formula_sum 'Y1 Nb1 Os4' _cell_volume 103.09089680 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.86080178 1.86080178 1.86080177 1 Os Os1 1 2.78913710 2.78913710 4.65407000 1 Os Os2 1 2.78913710 4.65407000 2.78913710 1 Os Os3 1 4.65407000 2.78913710 2.78913710 1 Os Os4 1 4.65407000 4.65407000 4.65407000 1 Y Y5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
NbOs4Y
F-43m
216
cubic
-43m
15,185.081766
false
[CIF] data_LiPIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26548941 _cell_length_b 4.26548941 _cell_length_c 4.75188704 _cell_angle_alpha 98.76364827 _cell_angle_beta 98.76364827 _cell_angle_gamma 38.34742396 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiPIr2 _chemical_formula_sum 'Li1 P1 Ir2' _cell_volume 52.93836625 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.92760074 0.00000000 1.21301457 1 Ir Ir1 1 1.36362793 -0.00000000 3.47664310 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 3.64561434 -0.00000000 2.34482883 1 [/CIF]
Ir2LiP
C2/m
12
monoclinic
2/m
13,247.98381
false
[CIF] data_VFePd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76248039 _cell_length_b 3.76248039 _cell_length_c 3.82861967 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VFePd2 _chemical_formula_sum 'V1 Fe1 Pd2' _cell_volume 54.19893046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.88124019 1.88124019 0.00000000 1 Pd Pd1 1 1.88124019 0.00000000 1.91430984 1 Pd Pd2 1 0.00000000 1.88124019 1.91430984 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FePd2V
P4/mmm
123
tetragonal
4/mmm
9,792.670916
false
[CIF] data_CaAgW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73570151 _cell_length_b 2.73570151 _cell_length_c 9.87153037 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAgW2 _chemical_formula_sum 'Ca1 Ag1 W2' _cell_volume 73.87915275 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.93576519 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 1.36785076 1.36785076 2.64100367 1 W W3 1 1.36785076 1.36785076 7.23052670 1 [/CIF]
AgCaW2
P4/mmm
123
tetragonal
4/mmm
11,589.432432
false
[CIF] data_LiZnCoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16843751 _cell_length_b 4.16843751 _cell_length_c 4.16843751 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnCoOs _chemical_formula_sum 'Li1 Zn1 Co1 Os1' _cell_volume 51.21590932 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.47376522 1.47376522 1.47376522 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 2.94753043 2.94753043 2.94753043 1 Zn Zn3 1 4.42129564 4.42129564 4.42129564 1 [/CIF]
CoLiOsZn
F-43m
216
cubic
-43m
10,423.266367
false
[CIF] data_HfScTlCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85948178 _cell_length_b 4.85948178 _cell_length_c 4.85948178 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScTlCu _chemical_formula_sum 'Hf1 Sc1 Tl1 Cu1' _cell_volume 81.14371305 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.43617252 3.43617252 3.43617252 1 Hf Hf1 1 5.15425878 5.15425878 5.15425878 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 1.71808626 1.71808626 1.71808626 1 [/CIF]
CuHfScTl
F-43m
216
cubic
-43m
10,055.58786
false
[CIF] data_ScZnTcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50220754 _cell_length_b 4.50220754 _cell_length_c 4.50220754 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnTcW _chemical_formula_sum 'Sc1 Zn1 Tc1 W1' _cell_volume 64.52998057 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.00000000 0.00000000 1 Tc Tc1 1 4.77531222 4.77531222 4.77531222 1 W W2 1 3.18354148 3.18354148 3.18354148 1 Zn Zn3 1 1.59177074 1.59177074 1.59177074 1 [/CIF]
ScTcWZn
F-43m
216
cubic
-43m
10,115.115449
false
[CIF] data_CrTeIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90683100 _cell_length_b 2.90683100 _cell_length_c 7.67558707 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTeIr2 _chemical_formula_sum 'Cr1 Te1 Ir2' _cell_volume 64.85615065 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Ir Ir1 1 1.45341550 1.45341550 1.59564878 1 Ir Ir2 1 1.45341550 1.45341550 6.07993829 1 Te Te3 1 0.00000000 0.00000000 3.83779353 1 [/CIF]
CrIr2Te
P4/mmm
123
tetragonal
4/mmm
14,441.097821
false
[CIF] data_CuHg2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90384005 _cell_length_b 2.90384005 _cell_length_c 9.45085182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 118.48578513 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuHg2Os _chemical_formula_sum 'Cu1 Hg2 Os1' _cell_volume 70.04438466 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 1.48502290 0.00000000 2.26690447 1 Hg Hg2 1 1.48502290 0.00000000 7.18394735 1 Os Os3 1 0.00000000 0.00000000 4.72542591 1 [/CIF]
CuHg2Os
Cmmm
65
orthorhombic
mmm
15,527.012339
false
[CIF] data_BeV2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50714088 _cell_length_b 4.50714088 _cell_length_c 4.50714088 _cell_angle_alpha 130.99194718 _cell_angle_beta 130.99194718 _cell_angle_gamma 71.82587360 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeV2Se _chemical_formula_sum 'Be1 V2 Se1' _cell_volume 51.02553645 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 0.00000000 -0.00000000 3.65037497 1 V V2 1 0.00000000 1.86936908 1.82518749 1 V V3 1 1.86936908 -0.00000000 1.82518749 1 [/CIF]
BeSeV2
I4/mmm
139
tetragonal
4/mmm
6,178.513126
false
[CIF] data_MnAl2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19701461 _cell_length_b 4.19701461 _cell_length_c 4.19701461 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAl2Si _chemical_formula_sum 'Mn1 Al2 Si1' _cell_volume 52.27649295 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.45160623 4.45160623 4.45160623 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Mn Mn2 1 1.48386874 1.48386874 1.48386875 1 Si Si3 1 2.96773749 2.96773749 2.96773749 1 [/CIF]
Al2MnSi
F-43m
216
cubic
-43m
4,351.317866
false
[CIF] data_MnPd2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25548141 _cell_length_b 3.86298739 _cell_length_c 5.78256681 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnPd2Pb _chemical_formula_sum 'Mn1 Pd2 Pb1' _cell_volume 72.72088732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.62547361 1 Pb Pb1 1 1.62774071 1.93149369 4.45211974 1 Pd Pd2 1 0.00000000 0.00000000 0.00027022 1 Pd Pd3 1 1.62774071 1.93149369 1.59598665 1 [/CIF]
MnPbPd2
Pmm2
25
orthorhombic
mm2
10,845.846752
false
[CIF] data_NbCoRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77741185 _cell_length_b 3.75557997 _cell_length_c 5.50525230 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCoRh2 _chemical_formula_sum 'Nb1 Co1 Rh2' _cell_volume 57.42414337 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.65083068 1 Nb Nb1 1 1.38870593 1.87778998 4.10080194 1 Rh Rh2 1 0.00000000 0.00000000 5.49529357 1 Rh Rh3 1 1.38870593 1.87778998 1.51620451 1 [/CIF]
CoNbRh2
Pmm2
25
orthorhombic
mm2
10,342.213521
false
[CIF] data_Mn2AlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.44568325 _cell_length_b 8.44568325 _cell_length_c 8.44568325 _cell_angle_alpha 18.12387077 _cell_angle_beta 18.12387077 _cell_angle_gamma 18.12387077 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2AlTc _chemical_formula_sum 'Mn2 Al1 Tc1' _cell_volume 50.90536620 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 -0.00000000 0.00000000 6.32782211 1 Mn Mn1 1 -0.00000000 0.00000000 0.10483699 1 Mn Mn2 1 0.00000000 0.00000000 18.58444658 1 Tc Tc3 1 -0.00000000 0.00000000 12.35465035 1 [/CIF]
AlMn2Tc
R3m
160
trigonal
3m
7,690.643973
false
[CIF] data_GaMoOsPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66518487 _cell_length_b 4.66518487 _cell_length_c 4.66518487 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaMoOsPb _chemical_formula_sum 'Ga1 Mo1 Os1 Pb1' _cell_volume 71.79456669 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 4.94817579 4.94817579 4.94817579 1 Os Os2 1 3.29878386 3.29878386 3.29878386 1 Pb Pb3 1 1.64939193 1.64939193 1.64939193 1 [/CIF]
GaMoOsPb
F-43m
216
cubic
-43m
13,024.260449
false
[CIF] data_NbNiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.70121236 _cell_length_b 6.23359297 _cell_length_c 5.83088537 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNiP2 _chemical_formula_sum 'Nb4 Ni4 P8' _cell_volume 279.91878469 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 1.64969333 0.00000000 0.00000000 1 Nb Nb1 1 2.20091285 0.00000000 2.91544268 1 Nb Nb2 1 5.50029951 0.00000000 2.91544268 1 Nb Nb3 1 6.05151903 0.00000000 0.00000000 1 Ni Ni4 1 3.85060618 4.91338250 0.93732439 1 Ni Ni5 1 0.00000000 4.91338250 1.97811830 1 Ni Ni6 1 3.85060618 1.32021047 4.89356098 1 Ni Ni7 1 0.00000000 1.32021047 3.85276707 1 P P8 1 1.92530309 4.05067311 1.45772134 1 P P9 1 5.77590927 4.05067311 1.45772134 1 P P10 1 3.85060618 0.94795551 1.26769798 1 P P11 1 0.00000000 0.94795551 1.64774471 1 P P12 1 1.92530309 2.18291986 4.37316403 1 P P13 1 5.77590927 2.18291986 4.37316403 1 P P14 1 3.85060618 5.28563746 4.56318739 1 P P15 1 0.00000000 5.28563746 4.18314066 1 [/CIF]
Nb4Ni4P8
Pmna
53
orthorhombic
mmm
5,067.236074
false
[CIF] data_MoOsPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13826668 _cell_length_b 3.13826668 _cell_length_c 9.29513941 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOsPb2 _chemical_formula_sum 'Mo1 Os1 Pb2' _cell_volume 91.54520450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.00000000 0.00000000 5.16320585 1 Os Os1 1 1.56913334 1.56913334 6.50052359 1 Pb Pb2 1 0.00000000 0.00000000 8.71940628 1 Pb Pb3 1 1.56913334 1.56913334 2.85471281 1 [/CIF]
MoOsPb2
P4mm
99
tetragonal
4mm
12,708.056214
false
[CIF] data_La2FeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12014725 _cell_length_b 5.12014725 _cell_length_c 5.12014725 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2FeSb _chemical_formula_sum 'La2 Fe1 Sb1' _cell_volume 94.91445422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.62049084 3.62049084 3.62049084 1 La La2 1 1.81024542 1.81024542 1.81024542 1 Sb Sb3 1 5.43073626 5.43073626 5.43073626 1 [/CIF]
FeLa2Sb
F-43m
216
cubic
-43m
7,967.553163
false
[CIF] data_ReSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31984272 _cell_length_b 3.31984272 _cell_length_c 7.54879449 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSb2 _chemical_formula_sum 'Re1 Sb2' _cell_volume 72.05153736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sb Sb1 1 1.65992136 0.95835604 5.57612645 1 Sb Sb2 1 0.00000000 1.91671209 1.97266804 1 [/CIF]
ReSb2
P-3m1
164
trigonal
-3m
9,903.723048
false
[CIF] data_VPH5O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.36346848 _cell_length_b 7.10750776 _cell_length_c 9.36372033 _cell_angle_alpha 90.00000000 _cell_angle_beta 94.93276917 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPH5O7 _chemical_formula_sum 'V4 P4 H20 O28' _cell_volume 488.24377834 _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 H H0 1 4.63032929 3.64421426 5.04874146 1 H H1 1 -0.38024265 5.89102199 5.72052197 1 H H2 1 -0.18746037 2.30888257 6.07200660 1 H H3 1 5.66689523 3.73199859 6.28757030 1 H H4 1 5.74809085 7.00016136 6.92358794 1 H H5 1 0.40764383 3.44640748 7.06997167 1 H H6 1 0.48883945 0.17824471 7.70598931 1 H H7 1 6.34319505 5.86263645 7.92155301 1 H H8 1 6.53597733 2.33726811 8.27303764 1 H H9 1 1.52540539 0.09046038 8.94481815 1 H H10 1 5.03290723 7.01704738 0.38422159 1 H H11 1 0.02233528 4.77023965 1.05600210 1 H H12 1 0.21511757 1.24487131 1.40748673 1 H H13 1 6.06947317 6.92926305 1.62305043 1 H H14 1 6.15066879 3.66110028 2.25906807 1 H H15 1 0.81022176 0.10734640 2.40545180 1 H H16 1 0.89141738 3.37550917 3.04146944 1 H H17 1 6.74577298 4.79862519 3.25703314 1 H H18 1 6.93855527 1.21648577 3.60851777 1 H H19 1 1.92798332 3.46329350 4.28029828 1 O O20 1 0.01307044 5.70557687 4.79980200 1 O O21 1 2.31882235 4.79329193 5.26608644 1 O O22 1 1.87035755 0.19766626 5.49378386 1 O O23 1 4.88055423 4.19160444 5.84892566 1 O O24 1 4.73943046 0.94282995 6.10740462 1 O O25 1 2.67278835 2.57260209 6.64570252 1 O O26 1 -0.39928182 2.90358039 6.83005079 1 O O27 1 6.55501650 6.45733427 7.16350882 1 O O28 1 3.48294633 6.12635597 7.34785709 1 O O29 1 1.41630422 4.49658383 7.88615499 1 O O30 1 1.27518045 0.63785056 8.14463395 1 O O31 1 4.28537713 3.75142014 8.49977575 1 O O32 1 3.83691233 1.23953805 8.72747317 1 O O33 1 6.14266424 2.15182299 9.19375761 1 O O34 1 0.41564838 4.95568477 0.13528213 1 O O35 1 2.72140029 5.86796971 0.60156657 1 O O36 1 2.27293548 3.35608762 0.82926399 1 O O37 1 5.28313216 6.46965720 1.18440579 1 O O38 1 5.14200839 2.61092393 1.44288475 1 O O39 1 3.07536628 0.98115179 1.98118265 1 O O40 1 0.00329611 0.65017349 2.16553092 1 O O41 1 6.95759443 4.20392737 2.49898895 1 O O42 1 3.88552427 4.53490567 2.68333722 1 O O43 1 1.81888216 6.16467781 3.22163512 1 O O44 1 1.67775838 2.91590332 3.48011408 1 O O45 1 4.68795507 6.90984150 3.83525588 1 O O46 1 4.23949026 2.31421583 4.06295330 1 O O47 1 6.54524217 1.40193089 4.52923774 1 P P48 1 1.56431227 6.02568481 4.73164310 1 P P49 1 4.59142241 2.47193093 9.26191651 1 P P50 1 1.96689020 4.63557683 0.06712323 1 P P51 1 4.99400034 1.08182295 4.59739664 1 V V52 1 2.91392629 0.93136462 6.99066224 1 V V53 1 3.24180839 4.48511850 7.00289737 1 V V54 1 3.31650423 2.62238926 2.32614237 1 V V55 1 3.64438632 6.17614314 2.33837750 1 [/CIF]
H20O28P4V4
P2_1/c
14
monoclinic
2/m
2,706.561986
true
[CIF] data_InSi2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96788665 _cell_length_b 4.96788665 _cell_length_c 4.96788665 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InSi2Br _chemical_formula_sum 'In1 Si2 Br1' _cell_volume 86.69619503 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.51282634 3.51282634 3.51282634 1 In In1 1 1.75641317 1.75641317 1.75641317 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 5.26923951 5.26923951 5.26923951 1 [/CIF]
BrInSi2
F-43m
216
cubic
-43m
4,805.48919
false
[CIF] data_Na2TeH5SO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69929993 _cell_length_b 5.69929993 _cell_length_c 14.88613451 _cell_angle_alpha 92.13130722 _cell_angle_beta 92.13130722 _cell_angle_gamma 123.97181934 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2TeH5SO10 _chemical_formula_sum 'Na4 Te2 H10 S2 O20' _cell_volume 399.73991093 _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 H H0 1 2.46205047 0.11058733 0.15692247 1 H H1 1 2.84917327 2.92575722 1.00164613 1 H H2 1 4.33142375 1.19132731 1.89235084 1 H H3 1 3.00392363 0.34700732 5.70954680 1 H H4 1 3.03962414 2.56680722 7.34382686 1 H H5 1 1.87271157 -0.11058733 7.57662124 1 H H6 1 2.25983437 -2.92575722 8.42134490 1 H H7 1 3.74208485 -1.19132731 9.31204961 1 H H8 1 2.41458473 -0.34700732 13.12924557 1 H H9 1 2.45028524 -2.56680722 14.76352563 1 Na Na10 1 2.63443600 -0.73028787 2.78310200 1 Na Na11 1 3.06991592 -2.47533777 5.65771975 1 Na Na12 1 2.04509710 0.73028787 10.20280077 1 Na Na13 1 2.48057702 2.47533777 13.07741852 1 O O14 1 2.43639986 3.21415719 0.12284558 1 O O15 1 1.74960974 0.13554732 0.87977342 1 O O16 1 4.55127645 0.23798731 1.67519674 1 O O17 1 3.56901751 2.56924721 2.36538439 1 O O18 1 1.57733426 2.98858718 3.72843514 1 O O19 1 2.99669591 1.09284728 4.20762852 1 O O20 1 1.15798470 -1.68704779 4.60223095 1 O O21 1 0.26595236 0.26557732 5.69731379 1 O O22 1 3.04045792 -0.25202788 6.51219259 1 O O23 1 2.12119593 2.94710719 7.19540083 1 O O24 1 1.84706096 -3.21415719 7.54254435 1 O O25 1 1.16027084 -0.13554732 8.29947219 1 O O26 1 3.96193755 -0.23798731 9.09489551 1 O O27 1 2.97967861 -2.56924721 9.78508316 1 O O28 1 0.98799536 -2.98858718 11.14813391 1 O O29 1 2.40735701 -1.09284728 11.62732729 1 O O30 1 0.56864580 1.68704779 12.02192972 1 O O31 1 -0.32338654 -0.26557732 13.11701256 1 O O32 1 2.45111902 0.25202788 13.93189136 1 O O33 1 1.53185703 -2.94710719 14.61509960 1 S S34 1 2.95680406 2.49599721 3.73653003 1 S S35 1 2.36746516 -2.49599721 11.15622880 1 Te Te36 1 2.14228235 4.88799713 7.36827788 1 Te Te37 1 1.55294345 -4.88799713 14.78797665 1 [/CIF]
H10Na4O20S2Te2
Cc
9
monoclinic
m
3,079.630927
false
[CIF] data_Mn2CuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.54034647 _cell_length_b 2.54034647 _cell_length_c 7.63034672 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2CuPd _chemical_formula_sum 'Mn2 Cu1 Pd1' _cell_volume 49.24137587 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 1.27017324 1.27017324 1.84237041 1 Mn Mn2 1 1.27017324 1.27017324 5.78797631 1 Pd Pd3 1 0.00000000 0.00000000 3.81517336 1 [/CIF]
CuMn2Pd
P4/mmm
123
tetragonal
4/mmm
9,437.591665
false
[CIF] data_Mn2VRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.63559437 _cell_length_b 2.63559437 _cell_length_c 7.28843706 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2VRu _chemical_formula_sum 'Mn2 V1 Ru1' _cell_volume 50.62809077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 1.31779719 1.31779719 1.85486707 1 Mn Mn1 1 1.31779719 1.31779719 5.43356999 1 Ru Ru2 1 0.00000000 0.00000000 3.64421853 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mn2RuV
P4/mmm
123
tetragonal
4/mmm
8,589.590633
false
[CIF] data_NaFeIrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34897149 _cell_length_b 4.34897149 _cell_length_c 4.34897149 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaFeIrRh _chemical_formula_sum 'Na1 Fe1 Ir1 Rh1' _cell_volume 58.16271666 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 3.07518723 3.07518723 3.07518723 1 Ir Ir1 1 1.53759361 1.53759361 1.53759362 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 4.61278084 4.61278084 4.61278085 1 [/CIF]
FeIrNaRh
F-43m
216
cubic
-43m
10,676.438285
false
[CIF] data_Cd3FeMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28196433 _cell_length_b 5.28196433 _cell_length_c 5.28196433 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd3FeMo _chemical_formula_sum 'Cd3 Fe1 Mo1' _cell_volume 147.36230026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.64098216 2.64098216 2.64098216 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Cd Cd2 1 2.64098216 0.00000000 2.64098216 1 Cd Cd3 1 2.64098216 2.64098216 0.00000000 1 Cd Cd4 1 0.00000000 2.64098216 2.64098216 1 [/CIF]
Cd3FeMo
Pm-3m
221
cubic
m-3m
5,510.681515
false
[CIF] data_TlNiCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86835904 _cell_length_b 6.54534389 _cell_length_c 3.51795719 _cell_angle_alpha 79.94154732 _cell_angle_beta 69.77188534 _cell_angle_gamma 30.28656733 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlNiCl _chemical_formula_sum 'Tl1 Ni1 Cl1' _cell_volume 72.22955494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.00539192 2.89040240 0.79752605 1 Ni Ni1 1 2.00539192 2.89040240 7.90696064 1 Tl Tl2 1 2.00539192 2.89040240 3.75664166 1 [/CIF]
ClNiTl
Fmm2
42
orthorhombic
mm2
6,863.121748
false
[CIF] data_Be2VBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27964605 _cell_length_b 3.38008494 _cell_length_c 5.44084420 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2VBi _chemical_formula_sum 'Be2 V1 Bi1' _cell_volume 60.31438165 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.63982303 1.69004247 1.01149543 1 Be Be1 1 1.63982303 1.69004247 4.42934877 1 Bi Bi2 1 0.00000000 0.00000000 2.72042210 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2BiV
Pmmm
47
orthorhombic
mmm
7,652.248388
false
[CIF] data_Cu2SbIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41396785 _cell_length_b 4.41396785 _cell_length_c 4.41396785 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2SbIr _chemical_formula_sum 'Cu2 Sb1 Ir1' _cell_volume 60.80964939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.56057330 1.56057330 1.56057330 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Ir Ir2 1 4.68171990 4.68171990 4.68171990 1 Sb Sb3 1 3.12114660 3.12114660 3.12114660 1 [/CIF]
Cu2IrSb
F-43m
216
cubic
-43m
12,044.343503
false
[CIF] data_FeSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.83212465 _cell_length_b 12.83212465 _cell_length_c 12.83212465 _cell_angle_alpha 166.92470097 _cell_angle_beta 166.92470097 _cell_angle_gamma 18.53184004 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSe2 _chemical_formula_sum 'Fe2 Se4' _cell_volume 108.13442814 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 0.00000000 1.46101532 6.33234340 1 Se Se2 1 0.00000000 0.00000000 14.15331978 1 Se Se3 1 1.46101532 0.00000000 4.84371040 1 Se Se4 1 0.00000000 -0.00000000 11.17605380 1 Se Se5 1 1.46101532 0.00000000 7.82097639 1 [/CIF]
Fe2Se4
I4_1/amd
141
tetragonal
4/mmm
6,565.257901
false
[CIF] data_Sn2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.16987687 _cell_length_b 6.16987687 _cell_length_c 5.89228182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2C _chemical_formula_sum 'Sn6 C3' _cell_volume 194.25273261 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 3.56218007 2.94614091 1 C C1 1 3.08493844 1.78109004 2.94614091 1 C C2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 1.83073497 0.00000000 2.94614091 1 Sn Sn4 1 -0.91536748 1.58546299 2.94614091 1 Sn Sn5 1 2.16957095 3.75780712 2.94614091 1 Sn Sn6 1 3.97050441 0.00000000 0.00000000 1 Sn Sn7 1 -1.98525221 3.43855769 0.00000000 1 Sn Sn8 1 1.09968623 1.90471242 0.00000000 1 [/CIF]
C3Sn6
P-62m
189
hexagonal
-6m2
6,396.657838
false
[CIF] data_Cu2PPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21181359 _cell_length_b 4.21181359 _cell_length_c 4.21181359 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2PPd _chemical_formula_sum 'Cu2 P1 Pd1' _cell_volume 52.83143737 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.97820195 2.97820195 2.97820195 1 Cu Cu1 1 4.46730292 4.46730292 4.46730293 1 P P2 1 -0.00000000 -0.00000000 0.00000000 1 Pd Pd3 1 1.48910097 1.48910098 1.48910098 1 [/CIF]
Cu2PPd
F-43m
216
cubic
-43m
8,313.022741
false
[CIF] data_Hf4Zn5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.14777414 _cell_length_b 8.14777414 _cell_length_c 5.60587521 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf4Zn5 _chemical_formula_sum 'Hf8 Zn10' _cell_volume 322.29385187 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 2.80293760 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 5.23828384 0.00000000 4.20440641 1 Hf Hf3 1 -2.61914192 4.53648688 4.20440641 1 Hf Hf4 1 1.45474515 2.51969251 4.20440641 1 Hf Hf5 1 2.90949030 0.00000000 1.40146880 1 Hf Hf6 1 -1.45474515 2.51969251 1.40146880 1 Hf Hf7 1 2.61914192 4.53648688 1.40146880 1 Zn Zn8 1 2.55861602 0.00000000 4.20440641 1 Zn Zn9 1 -1.27930801 2.21582647 4.20440641 1 Zn Zn10 1 2.79457906 4.84035292 4.20440641 1 Zn Zn11 1 5.58915812 0.00000000 1.40146880 1 Zn Zn12 1 -2.79457906 4.84035292 1.40146880 1 Zn Zn13 1 1.27930801 2.21582647 1.40146880 1 Zn Zn14 1 0.00000000 4.70411959 2.80293760 1 Zn Zn15 1 4.07388707 2.35205980 0.00000000 1 Zn Zn16 1 4.07388707 2.35205980 2.80293760 1 Zn Zn17 1 -0.00000000 4.70411959 0.00000000 1 [/CIF]
Hf8Zn10
P6_3/mcm
193
hexagonal
6/mmm
10,725.545541
false
[CIF] data_LaTeMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77704323 _cell_length_b 3.77704323 _cell_length_c 6.45665156 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTeMo2 _chemical_formula_sum 'La1 Te1 Mo2' _cell_volume 92.11094989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 3.22832578 1 Mo Mo1 1 1.88852161 1.88852161 5.27376375 1 Mo Mo2 1 1.88852161 1.88852161 1.18288781 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LaMo2Te
P4/mmm
123
tetragonal
4/mmm
8,264.309541
false
[CIF] data_ScSe4Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72206869 _cell_length_b 5.72206869 _cell_length_c 5.72206869 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSe4Br _chemical_formula_sum 'Sc1 Se4 Br1' _cell_volume 132.47813391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.06917036 6.06917036 6.06917036 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 5.06503683 5.06503683 3.02719031 1 Se Se3 1 5.06503683 3.02719031 5.06503683 1 Se Se4 1 3.02719031 5.06503683 5.06503683 1 Se Se5 1 3.02719031 3.02719031 3.02719031 1 [/CIF]
BrScSe4
F-43m
216
cubic
-43m
5,523.926092
false
[CIF] data_CdRe2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84500476 _cell_length_b 4.84500476 _cell_length_c 5.06949884 _cell_angle_alpha 98.20860595 _cell_angle_beta 98.20860595 _cell_angle_gamma 32.70365756 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdRe2Rh _chemical_formula_sum 'Cd1 Re2 Rh1' _cell_volume 63.58019967 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.81919222 -0.00000000 1.34299648 1 Re Re1 1 8.52720164 0.00000000 4.83630965 1 Re Re2 1 1.64000818 -0.00000000 3.85414769 1 Rh Rh3 1 4.37293787 0.00000000 2.49920753 1 [/CIF]
CdRe2Rh
Cm
8
monoclinic
m
15,349.896052
false
[CIF] data_BeNbNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32016140 _cell_length_b 5.32016140 _cell_length_c 5.32016140 _cell_angle_alpha 150.56788104 _cell_angle_beta 150.56788104 _cell_angle_gamma 42.10844939 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNbNi _chemical_formula_sum 'Be1 Nb1 Ni1' _cell_volume 36.27395630 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.23003463 1 Nb Nb1 1 -0.00000000 0.00000000 3.35541047 1 Ni Ni2 1 -0.00000000 -0.00000000 6.34453868 1 [/CIF]
BeNbNi
I4mm
107
tetragonal
4mm
7,352.449655
false
[CIF] data_KLiSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03785116 _cell_length_b 6.03785116 _cell_length_c 6.03785116 _cell_angle_alpha 137.61134369 _cell_angle_beta 137.61134369 _cell_angle_gamma 61.49876809 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLiSe2 _chemical_formula_sum 'K1 Li1 Se2' _cell_volume 98.90146329 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.18287807 2.59450060 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 2.18287807 -0.00000000 2.59450060 1 Se Se3 1 0.00000000 -0.00000000 5.18900119 1 [/CIF]
KLiSe2
I-4m2
119
tetragonal
-42m
3,424.442616
false
[CIF] data_Al4Cd5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.81982292 _cell_length_b 8.81982292 _cell_length_c 5.65236069 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al4Cd5 _chemical_formula_sum 'Al8 Cd10' _cell_volume 380.78534933 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 2.82618035 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 1.22615396 2.12376096 4.23927052 1 Al Al3 1 6.36751499 0.00000000 4.23927052 1 Al Al4 1 -3.18375750 5.51442974 4.23927052 1 Al Al5 1 3.18375750 5.51442974 1.41309017 1 Al Al6 1 2.45230793 0.00000000 1.41309017 1 Al Al7 1 -1.22615396 2.12376096 1.41309017 1 Cd Cd8 1 2.74080606 4.74721534 4.23927052 1 Cd Cd9 1 3.33821081 0.00000000 4.23927052 1 Cd Cd10 1 -1.66910540 2.89097536 4.23927052 1 Cd Cd11 1 1.66910540 2.89097536 1.41309017 1 Cd Cd12 1 5.48161211 0.00000000 1.41309017 1 Cd Cd13 1 -2.74080606 4.74721534 1.41309017 1 Cd Cd14 1 0.00000000 5.09212714 2.82618035 1 Cd Cd15 1 4.40991146 2.54606357 0.00000000 1 Cd Cd16 1 4.40991146 2.54606357 2.82618035 1 Cd Cd17 1 -0.00000000 5.09212714 0.00000000 1 [/CIF]
Al8Cd10
P6_3/mcm
193
hexagonal
6/mmm
5,843.343934
false
[CIF] data_Hf2TaSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58335496 _cell_length_b 5.58335496 _cell_length_c 5.58335496 _cell_angle_alpha 138.71823989 _cell_angle_beta 132.26892633 _cell_angle_gamma 64.90720843 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TaSn _chemical_formula_sum 'Hf2 Ta1 Sn1' _cell_volume 83.78887002 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.38248708 1 Hf Hf1 1 1.96818527 0.00000000 2.35348224 1 Sn Sn2 1 -0.00000000 0.00000000 4.75357511 1 Ta Ta3 1 -0.00000000 2.25897848 2.35598153 1 [/CIF]
Hf2SnTa
Imm2
44
orthorhombic
mm2
13,013.337596
false
[CIF] data_PPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23719611 _cell_length_b 6.23719611 _cell_length_c 3.29659937 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.17897975 _symmetry_Int_Tables_number 1 _chemical_formula_structural PPt _chemical_formula_sum 'P2 Pt2' _cell_volume 67.62013358 _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 P P0 1 1.70983770 1.34403597 2.47244953 1 P P1 1 1.70983770 -1.34403597 0.82414984 1 Pt Pt2 1 1.70983770 3.83436798 2.47244953 1 Pt Pt3 1 1.70983770 -3.83436798 0.82414984 1 [/CIF]
P2Pt2
Cmcm
63
orthorhombic
mmm
11,102.543731
false
[CIF] data_B2AsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18681432 _cell_length_b 4.18681432 _cell_length_c 2.96974362 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2AsSe _chemical_formula_sum 'B2 As1 Se1' _cell_volume 52.05786578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.00000000 2.09340716 1.48487181 1 B B2 1 2.09340716 0.00000000 1.48487181 1 Se Se3 1 2.09340716 2.09340716 0.00000000 1 [/CIF]
AsB2Se
P4/mmm
123
tetragonal
4/mmm
5,598.23139
false
[CIF] data_SnPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36213519 _cell_length_b 4.36213519 _cell_length_c 4.36213519 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnPtRh _chemical_formula_sum 'Sn1 Pt1 Rh1' _cell_volume 58.69246690 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 1.54224768 1.54224768 1.54224769 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 4.62674306 4.62674306 4.62674306 1 [/CIF]
PtRhSn
F-43m
216
cubic
-43m
11,789.345981
false
[CIF] data_Ga3OsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65417118 _cell_length_b 4.65417118 _cell_length_c 4.65417118 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga3OsRh _chemical_formula_sum 'Ga3 Os1 Rh1' _cell_volume 100.81544180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 2.32708559 2.32708559 2.32708559 1 Ga Ga2 1 0.00000000 2.32708559 0.00000000 1 Ga Ga3 1 0.00000000 0.00000000 2.32708559 1 Ga Ga4 1 2.32708559 0.00000000 0.00000000 1 [/CIF]
Ga3OsRh
Pm-3m
221
cubic
m-3m
8,273.496903
false
[CIF] data_BeIn2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53357401 _cell_length_b 3.53357401 _cell_length_c 8.67935055 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 117.80079867 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeIn2Se _chemical_formula_sum 'Be1 In2 Se1' _cell_volume 95.86277952 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.53253719 1 In In1 1 1.82518766 0.00000000 0.46161187 1 In In2 1 0.00000000 0.00000000 6.40838112 1 Se Se3 1 1.82518766 0.00000000 3.61649564 1 [/CIF]
BeIn2Se
Cmm2
35
orthorhombic
mm2
5,501.62218
false
[CIF] data_CsScMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16348067 _cell_length_b 5.16348067 _cell_length_c 5.16348067 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsScMo3 _chemical_formula_sum 'Cs1 Sc1 Mo3' _cell_volume 137.66630836 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 2.58174034 2.58174034 2.58174034 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 0.00000000 2.58174034 0.00000000 1 Mo Mo3 1 0.00000000 0.00000000 2.58174034 1 Mo Mo4 1 2.58174034 0.00000000 0.00000000 1 [/CIF]
CsMo3Sc
Pm-3m
221
cubic
m-3m
5,617.799583
false
[CIF] data_ErFe5P3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.77239800 _cell_length_b 3.63624200 _cell_length_c 10.23429200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErFe5P3 _chemical_formula_sum 'Er4 Fe20 P12' _cell_volume 438.10228561 _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 Er Er0 1 8.29405465 0.90906050 5.94830356 1 Er Er1 1 2.40785565 0.90906050 9.40313444 1 Er Er2 1 3.47834335 2.72718150 4.28598844 1 Er Er3 1 9.36454235 2.72718150 0.83115756 1 Fe Fe4 1 11.63192975 0.90906050 7.24341227 1 Fe Fe5 1 5.74573075 0.90906050 8.10802573 1 Fe Fe6 1 0.14046825 2.72718150 2.99087973 1 Fe Fe7 1 6.02666725 2.72718150 2.12626627 1 Fe Fe8 1 5.76732132 0.90906050 4.14514412 1 Fe Fe9 1 11.65352032 0.90906050 0.97200188 1 Fe Fe10 1 6.00507668 2.72718150 6.08914788 1 Fe Fe11 1 0.11887768 2.72718150 9.26229012 1 Fe Fe12 1 2.07492046 0.90906050 2.24880145 1 Fe Fe13 1 7.96111946 0.90906050 2.86834455 1 Fe Fe14 1 9.69747754 2.72718150 7.98549055 1 Fe Fe15 1 3.81127854 2.72718150 7.36594745 1 Fe Fe16 1 8.25276885 0.90906050 8.97289504 1 Fe Fe17 1 2.36656985 0.90906050 6.37854296 1 Fe Fe18 1 3.51962915 2.72718150 1.26139696 1 Fe Fe19 1 9.40582815 2.72718150 3.85574904 1 Fe Fe20 1 10.98589586 0.90906050 4.74598917 1 Fe Fe21 1 5.09969686 0.90906050 0.37115683 1 Fe Fe22 1 0.78650214 2.72718150 5.48830283 1 Fe Fe23 1 6.67270114 2.72718150 9.86313517 1 P P24 1 1.32943336 0.90906050 4.31115457 1 P P25 1 7.21563236 0.90906050 0.80599143 1 P P26 1 10.44296464 2.72718150 5.92313743 1 P P27 1 4.55676564 2.72718150 9.42830057 1 P P28 1 10.25933877 0.90906050 2.71433892 1 P P29 1 4.37313977 0.90906050 2.40280708 1 P P30 1 1.51305923 2.72718150 7.51995308 1 P P31 1 7.39925823 2.72718150 7.83148492 1 P P32 1 4.65978589 0.90906050 6.14579469 1 P P33 1 10.54598489 0.90906050 9.20564331 1 P P34 1 7.11261211 2.72718150 4.08849731 1 P P35 1 1.22641311 2.72718150 1.02864869 1 [/CIF]
Er4Fe20P12
Pnma
62
orthorhombic
mmm
8,178.031291
false
[CIF] data_SrLiBiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99895735 _cell_length_b 4.99895735 _cell_length_c 4.99895735 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiBiRh _chemical_formula_sum 'Sr1 Li1 Bi1 Rh1' _cell_volume 88.33306423 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.76739832 1.76739832 1.76739832 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 3.53479664 3.53479664 3.53479664 1 Sr Sr3 1 5.30219496 5.30219496 5.30219496 1 [/CIF]
BiLiRhSr
F-43m
216
cubic
-43m
7,640.637872
false
[CIF] data_MgSi2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16879750 _cell_length_b 4.01997761 _cell_length_c 6.29855960 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSi2Sn _chemical_formula_sum 'Mg1 Si2 Sn1' _cell_volume 80.23416998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Si Si1 1 1.58439875 2.00998880 1.25322100 1 Si Si2 1 1.58439875 2.00998880 5.04533860 1 Sn Sn3 1 0.00000000 0.00000000 3.14927980 1 [/CIF]
MgSi2Sn
Pmmm
47
orthorhombic
mmm
4,122.384947
false
[CIF] data_LaCoGe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84276414 _cell_length_b 5.84276414 _cell_length_c 5.84276414 _cell_angle_alpha 136.18884744 _cell_angle_beta 136.18884744 _cell_angle_gamma 63.68850889 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCoGe3 _chemical_formula_sum 'La1 Co1 Ge3' _cell_volume 94.33448020 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.03490759 1 Ge Ge1 1 2.17980724 0.00000000 0.96515629 1 Ge Ge2 1 -0.00000000 2.17980724 0.96515629 1 Ge Ge3 1 0.00000000 0.00000000 7.65354195 1 La La4 1 -0.00000000 0.00000000 3.36435048 1 [/CIF]
CoGe3La
I4mm
107
tetragonal
4mm
7,318.464087
false
[CIF] data_CrPPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10387498 _cell_length_b 5.10387498 _cell_length_c 5.10387498 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrPPb2 _chemical_formula_sum 'Cr1 P1 Pb2' _cell_volume 94.01238835 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.80449231 1.80449231 1.80449231 1 P P1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 5.41347691 5.41347691 5.41347691 1 Pb Pb3 1 3.60898461 3.60898461 3.60898461 1 [/CIF]
CrPPb2
F-43m
216
cubic
-43m
8,785.034621
false
[CIF] data_AlTlZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07821277 _cell_length_b 3.07821277 _cell_length_c 8.35700101 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTlZn2 _chemical_formula_sum 'Al1 Tl1 Zn2' _cell_volume 79.18587604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl1 1 0.00000000 0.00000000 4.17850050 1 Zn Zn2 1 1.53910638 1.53910638 6.61903947 1 Zn Zn3 1 1.53910638 1.53910638 1.73796154 1 [/CIF]
AlTlZn2
P4/mmm
123
tetragonal
4/mmm
7,593.809295
false
[CIF] data_Zn2SnN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23881173 _cell_length_b 6.23881173 _cell_length_c 7.88566936 _cell_angle_alpha 106.31505515 _cell_angle_beta 106.31505515 _cell_angle_gamma 31.67572831 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2SnN2 _chemical_formula_sum 'Zn4 Sn2 N4' _cell_volume 154.14907463 _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 Zn Zn0 1 3.04880156 0.00000000 3.68369598 1 Zn Zn1 1 6.65249744 0.00000000 3.85829302 1 Zn Zn2 1 10.88697213 0.00000000 1.93686574 1 Zn Zn3 1 -1.18567313 0.00000000 5.60512326 1 Sn Sn4 1 7.75386924 0.00000000 0.94033519 1 Sn Sn5 1 1.94742976 0.00000000 6.60165381 1 N N6 1 9.00247913 0.00000000 2.66759397 1 N N7 1 0.69881987 0.00000000 4.87439503 1 N N8 1 3.79548069 0.00000000 5.56923848 1 N N9 1 5.90581831 -0.00000000 1.97275052 1 [/CIF]
N4Sn2Zn4
C2/m
12
monoclinic
2/m
5,978.265223
false
[CIF] data_LaHfMnW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69916185 _cell_length_b 4.69916185 _cell_length_c 4.69916185 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaHfMnW _chemical_formula_sum 'La1 Hf1 Mn1 W1' _cell_volume 73.37467866 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 4.98421382 4.98421382 4.98421382 1 La La1 1 3.32280921 3.32280921 3.32280921 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 1.66140461 1.66140461 1.66140461 1 [/CIF]
HfLaMnW
F-43m
216
cubic
-43m
12,586.737909
false
[CIF] data_Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60365326 _cell_length_b 4.60365326 _cell_length_c 4.60365326 _cell_angle_alpha 144.71888751 _cell_angle_beta 144.71888751 _cell_angle_gamma 50.75364429 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os _chemical_formula_sum Os2 _cell_volume 32.38269874 _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 Os Os0 1 0.00000000 -0.00000000 1.24951278 1 Os Os1 1 0.00000000 0.00000000 7.06936910 1 [/CIF]
Os4
I4/mmm
139
tetragonal
4/mmm
19,509.452062
false
[CIF] data_YAuBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72528262 _cell_length_b 3.72528262 _cell_length_c 8.08894674 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAuBr2 _chemical_formula_sum 'Y1 Au1 Br2' _cell_volume 112.25622339 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.86264131 1.86264131 5.88276344 1 Br Br1 1 0.00000000 0.00000000 7.36262565 1 Br Br2 1 1.86264131 1.86264131 2.52755618 1 Y Y3 1 0.00000000 0.00000000 4.44942157 1 [/CIF]
AuBr2Y
P4mm
99
tetragonal
4mm
6,592.684352
false
[CIF] data_NaPt2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80162117 _cell_length_b 2.80162117 _cell_length_c 8.89505012 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaPt2Au _chemical_formula_sum 'Na1 Pt2 Au1' _cell_volume 69.81797049 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.40081059 1.40081059 4.31321567 1 Na Na1 1 0.00000000 0.00000000 6.72716745 1 Pt Pt2 1 1.40081059 1.40081059 0.14834391 1 Pt Pt3 1 0.00000000 0.00000000 2.15384806 1 [/CIF]
AuNaPt2
P4mm
99
tetragonal
4mm
14,511.096384
false
[CIF] data_Li3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65884294 _cell_length_b 5.65884294 _cell_length_c 9.21417890 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Au _chemical_formula_sum 'Li12 Au4' _cell_volume 255.53038683 _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 Au Au0 1 0.00000000 0.00000000 4.60708945 1 Au Au1 1 0.00000000 0.00000000 0.00000000 1 Au Au2 1 2.82942147 1.63356725 6.91063418 1 Au Au3 1 0.00000000 3.26713449 2.30354473 1 Li Li4 1 -1.41471073 2.45035087 4.60708945 1 Li Li5 1 -1.41471073 2.45035087 0.00000000 1 Li Li6 1 1.41471073 2.45035087 4.60708945 1 Li Li7 1 2.82942147 0.00000000 4.60708945 1 Li Li8 1 2.82942147 0.00000000 0.00000000 1 Li Li9 1 1.41471073 2.45035087 0.00000000 1 Li Li10 1 1.47864809 4.12083237 6.91063418 1 Li Li11 1 1.35077338 0.77986937 2.30354473 1 Li Li12 1 -1.47864809 4.12083237 6.91063418 1 Li Li13 1 -0.00000000 1.55973875 6.91063418 1 Li Li14 1 2.82942147 3.34096299 2.30354473 1 Li Li15 1 4.30806956 0.77986937 2.30354473 1 [/CIF]
Au4Li12
P6_3/mmc
194
hexagonal
6/mmm
5,661.136308
false
[CIF] data_TePAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72349246 _cell_length_b 5.72349246 _cell_length_c 3.01637566 _cell_angle_alpha 99.70597287 _cell_angle_beta 99.70597287 _cell_angle_gamma 119.67820562 _symmetry_Int_Tables_number 1 _chemical_formula_structural TePAu2 _chemical_formula_sum 'Te1 P1 Au2' _cell_volume 80.87198095 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.93174943 -2.47431701 1.42074484 1 Au Au1 1 0.93174943 2.47431701 1.42074484 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 2.87565423 0.00000000 0.00000000 1 [/CIF]
Au2PTe
C2/m
12
monoclinic
2/m
11,344.587844
false
[CIF] data_CrSn2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44776278 _cell_length_b 3.44776278 _cell_length_c 6.34750219 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSn2W _chemical_formula_sum 'Cr1 Sn2 W1' _cell_volume 75.45319135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 1.72388139 1.72388139 1.62805014 1 Sn Sn2 1 1.72388139 1.72388139 4.71945205 1 W W3 1 0.00000000 0.00000000 3.17375110 1 [/CIF]
CrSn2W
P4/mmm
123
tetragonal
4/mmm
10,415.202174
false
[CIF] data_NaAgSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62613824 _cell_length_b 4.62613824 _cell_length_c 4.62613824 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAgSe _chemical_formula_sum 'Na1 Ag1 Se1' _cell_volume 70.00689586 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 4.90676058 4.90676058 4.90676058 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 1.63558686 1.63558686 1.63558686 1 [/CIF]
AgNaSe
F-43m
216
cubic
-43m
4,976.808793
false
[CIF] data_LaInRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96367295 _cell_length_b 4.96367295 _cell_length_c 4.96367295 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaInRe _chemical_formula_sum 'La1 In1 Re1' _cell_volume 86.47577786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 1.75492340 1.75492340 1.75492340 1 Re Re2 1 3.50984680 3.50984680 3.50984680 1 [/CIF]
InLaRe
F-43m
216
cubic
-43m
8,447.703509
false
[CIF] data_AgHgAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62691828 _cell_length_b 4.62691828 _cell_length_c 4.62691828 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgHgAu _chemical_formula_sum 'Ag1 Hg1 Au1' _cell_volume 70.04231453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.00000000 1 Au Au1 1 4.90758794 4.90758794 4.90758794 1 Hg Hg2 1 3.27172529 3.27172529 3.27172529 1 [/CIF]
AgAuHg
F-43m
216
cubic
-43m
11,982.436328
false
[CIF] data_LaAgBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86297160 _cell_length_b 3.86297160 _cell_length_c 7.99735106 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAgBr2 _chemical_formula_sum 'La1 Ag1 Br2' _cell_volume 119.34086778 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.98081022 1 Br Br1 1 1.93148580 1.93148580 0.73733593 1 Br Br2 1 0.00000000 0.00000000 5.57252151 1 La La3 1 1.93148580 1.93148580 3.70535892 1 [/CIF]
AgBr2La
P4mm
99
tetragonal
4mm
5,657.498653
false
[CIF] data_Fe2ReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24202760 _cell_length_b 4.24202760 _cell_length_c 4.24202760 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2ReW _chemical_formula_sum 'Fe2 Re1 W1' _cell_volume 53.97659330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.49934972 4.49934972 4.49934972 1 Fe Fe1 1 1.49978324 1.49978324 1.49978324 1 Re Re2 1 2.99956648 2.99956648 2.99956648 1 W W3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Fe2ReW
Fm-3m
225
cubic
m-3m
14,820.185184
false
[CIF] data_LaAl3Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63254374 _cell_length_b 5.63254374 _cell_length_c 5.63254374 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAl3Pb _chemical_formula_sum 'La1 Al3 Pb1' _cell_volume 178.69554232 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.81627187 2.81627187 2.81627187 1 Al Al1 1 0.00000000 2.81627187 0.00000000 1 Al Al2 1 0.00000000 0.00000000 2.81627187 1 Al Al3 1 2.81627187 0.00000000 0.00000000 1 La La4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al3LaPb
Pm-3m
221
cubic
m-3m
3,968.388588
false
[CIF] data_K2OsPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82448340 _cell_length_b 5.82448340 _cell_length_c 5.05287900 _cell_angle_alpha 97.79272038 _cell_angle_beta 97.79272038 _cell_angle_gamma 27.85980015 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2OsPt _chemical_formula_sum 'K2 Os1 Pt1' _cell_volume 79.31928823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.27095898 0.00000000 3.73683102 1 K K1 1 8.32954570 0.00000000 1.26650018 1 Os Os2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 5.30025234 0.00000000 2.50166560 1 [/CIF]
K2OsPt
C2/m
12
monoclinic
2/m
9,703.534617
false
[CIF] data_FeBiS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56915462 _cell_length_b 4.56915462 _cell_length_c 4.56915462 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeBiS3 _chemical_formula_sum 'Fe1 Bi1 S3' _cell_volume 95.39103577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S0 1 0.00000000 2.28457731 0.00000000 1 S S1 1 0.00000000 0.00000000 2.28457731 1 S S2 1 2.28457731 0.00000000 0.00000000 1 Bi Bi3 1 2.28457731 2.28457731 2.28457731 1 Fe Fe4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiFeS3
Pm-3m
221
cubic
m-3m
6,284.536835
false
[CIF] data_SrHg2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41683314 _cell_length_b 5.41683314 _cell_length_c 5.41683314 _cell_angle_alpha 129.86811664 _cell_angle_beta 129.86811664 _cell_angle_gamma 73.61769000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHg2Ru _chemical_formula_sum 'Sr1 Hg2 Ru1' _cell_volume 91.36295192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.29490122 -0.00000000 2.16846363 1 Hg Hg1 1 -0.00000000 2.29490122 2.16846363 1 Ru Ru2 1 0.00000000 -0.00000000 4.33692726 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hg2RuSr
I4/mmm
139
tetragonal
4/mmm
10,720.99969
false
[CIF] data_TiSnPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95906607 _cell_length_b 4.95906607 _cell_length_c 4.95906607 _cell_angle_alpha 131.17386672 _cell_angle_beta 131.17386672 _cell_angle_gamma 71.53698652 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSnPt2 _chemical_formula_sum 'Ti1 Sn1 Pt2' _cell_volume 67.61500663 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.04964204 -0.00000000 2.01185681 1 Pt Pt1 1 0.00000000 -0.00000000 4.02371362 1 Sn Sn2 1 -0.00000000 2.04964204 2.01185681 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pt2SnTi
I-4m2
119
tetragonal
-42m
13,672.953221
false
[CIF] data_KBiTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98228556 _cell_length_b 3.98228556 _cell_length_c 8.51945565 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBiTe2 _chemical_formula_sum 'K1 Bi1 Te2' _cell_volume 135.10662473 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.25972782 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 1.99114278 1.99114278 2.41595575 1 Te Te3 1 1.99114278 1.99114278 6.10349990 1 [/CIF]
BiKTe2
P4/mmm
123
tetragonal
4/mmm
6,185.588193
false
[CIF] data_CdBOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79536903 _cell_length_b 2.79536903 _cell_length_c 7.03050391 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdBOs2 _chemical_formula_sum 'Cd1 B1 Os2' _cell_volume 54.93697633 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 3.51525196 1 Os Os2 1 1.39768451 1.39768451 5.79017925 1 Os Os3 1 1.39768451 1.39768451 1.24032466 1 [/CIF]
BCdOs2
P4/mmm
123
tetragonal
4/mmm
15,224.420672
false
[CIF] data_ScVOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16616328 _cell_length_b 5.16616328 _cell_length_c 5.16616328 _cell_angle_alpha 137.54194873 _cell_angle_beta 137.54194873 _cell_angle_gamma 61.60525448 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScVOs2 _chemical_formula_sum 'Sc1 V1 Os2' _cell_volume 62.11190423 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.43740578 1 Os Os1 1 -0.00000000 1.87065136 2.21870289 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 1.87065136 0.00000000 2.21870289 1 [/CIF]
Os2ScV
I-4m2
119
tetragonal
-42m
12,735.241369
false
[CIF] data_InGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50305420 _cell_length_b 4.50305420 _cell_length_c 4.50305420 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InGaRh2 _chemical_formula_sum 'In1 Ga1 Rh2' _cell_volume 64.56639291 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 1.59207008 1.59207008 1.59207008 1 Rh Rh2 1 3.18414016 3.18414016 3.18414016 1 Rh Rh3 1 4.77621024 4.77621024 4.77621024 1 [/CIF]
GaInRh2
F-43m
216
cubic
-43m
10,039.197119
false
[CIF] data_Ca2VSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98423899 _cell_length_b 4.98423899 _cell_length_c 4.98423899 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2VSi _chemical_formula_sum 'Ca2 V1 Si1' _cell_volume 87.55512596 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 3.52438919 3.52438919 3.52438919 1 Ca Ca1 1 5.28658378 5.28658379 5.28658379 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 1.76219460 1.76219460 1.76219460 1 [/CIF]
Ca2SiV
F-43m
216
cubic
-43m
3,019.007595
false
[CIF] data_Y2ZnCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06847907 _cell_length_b 5.06847907 _cell_length_c 5.06847907 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ZnCr _chemical_formula_sum 'Y2 Zn1 Cr1' _cell_volume 92.06996419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 -0.00000000 0.00000000 0.00000000 1 Y Y1 1 5.37593388 5.37593388 5.37593388 1 Y Y2 1 1.79197796 1.79197796 1.79197796 1 Zn Zn3 1 3.58395592 3.58395592 3.58395592 1 [/CIF]
CrY2Zn
Fm-3m
225
cubic
m-3m
5,323.895564
false
[CIF] data_ZrBiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69659505 _cell_length_b 5.69659505 _cell_length_c 5.69659505 _cell_angle_alpha 140.29635061 _cell_angle_beta 140.29635061 _cell_angle_gamma 57.40360784 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBiSb _chemical_formula_sum 'Zr1 Bi1 Sb1' _cell_volume 74.79581223 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.94460648 1 Sb Sb1 1 -0.00000000 0.00000000 6.82741483 1 Zr Zr2 1 0.00000000 -0.00000000 3.21462013 1 [/CIF]
BiSbZr
I4mm
107
tetragonal
4mm
9,368.06905
false
[CIF] data_Ca2GaSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82125032 _cell_length_b 3.82125032 _cell_length_c 7.37874626 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2GaSn _chemical_formula_sum 'Ca2 Ga1 Sn1' _cell_volume 107.74411353 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.91062516 1.91062516 5.61875258 1 Ca Ca1 1 1.91062516 1.91062516 1.75999368 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 0.00000000 0.00000000 3.68937313 1 [/CIF]
Ca2GaSn
P4/mmm
123
tetragonal
4/mmm
4,139.460735
false
[CIF] data_HfNb2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.81360214 _cell_length_b 8.81360214 _cell_length_c 8.81360214 _cell_angle_alpha 20.08187135 _cell_angle_beta 20.08187135 _cell_angle_gamma 20.08187135 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2Co _chemical_formula_sum 'Hf1 Nb2 Co1' _cell_volume 70.61856954 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12.87394731 1 Hf Hf1 1 0.00000000 -0.00000000 6.23633031 1 Nb Nb2 1 -0.00000000 0.00000000 0.05445768 1 Nb Nb3 1 -0.00000000 -0.00000000 19.68439893 1 [/CIF]
CoHfNb2
R3m
160
trigonal
3m
9,952.054285
false
[CIF] data_Sc2NiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49485706 _cell_length_b 4.49485706 _cell_length_c 4.49485706 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NiOs _chemical_formula_sum 'Sc2 Ni1 Os1' _cell_volume 64.21443405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.17834391 3.17834391 3.17834391 1 Os Os1 1 1.58917196 1.58917195 1.58917196 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 4.76751587 4.76751587 4.76751587 1 [/CIF]
NiOsSc2
F-43m
216
cubic
-43m
8,762.035123
false
[CIF] data_ScBeTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61987871 _cell_length_b 5.61987871 _cell_length_c 5.61987871 _cell_angle_alpha 135.56105087 _cell_angle_beta 135.56105087 _cell_angle_gamma 64.65969239 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBeTl2 _chemical_formula_sum 'Sc1 Be1 Tl2' _cell_volume 85.78863115 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.12518784 0.00000000 2.37435202 1 Tl Tl2 1 0.00000000 -0.00000000 4.74870403 1 Tl Tl3 1 0.00000000 2.12518784 2.37435202 1 [/CIF]
BeScTl2
I-4m2
119
tetragonal
-42m
8,956.769988
false
[CIF] data_Sc2NbFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57776725 _cell_length_b 5.57776725 _cell_length_c 5.57776725 _cell_angle_alpha 146.75586897 _cell_angle_beta 129.48726031 _cell_angle_gamma 61.81962002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NbFe _chemical_formula_sum 'Sc2 Nb1 Fe1' _cell_volume 72.68777455 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.90351903 1 Nb Nb1 1 -0.00000000 2.37986199 1.94853258 1 Sc Sc2 1 -0.00000000 -0.00000000 9.54117495 1 Sc Sc3 1 1.59556166 0.00000000 2.74915673 1 [/CIF]
FeNbSc2
Imm2
44
orthorhombic
mm2
5,452.217742
false
[CIF] data_Hf2CdCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26692183 _cell_length_b 5.98155246 _cell_length_c 5.98155246 _cell_angle_alpha 30.94469072 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CdCu _chemical_formula_sum 'Hf2 Cd1 Cu1' _cell_volume 78.50247759 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.13346091 -0.00000000 3.61089154 1 Cu Cu1 1 0.00000000 -0.00000000 5.23078223 1 Hf Hf2 1 2.13346091 -0.00000000 0.51134229 1 Hf Hf3 1 0.00000000 -0.00000000 7.98164670 1 [/CIF]
CdCuHf2
Amm2
38
orthorhombic
mm2
11,273.22384
false
[CIF] data_CaZnP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73681811 _cell_length_b 4.73681811 _cell_length_c 4.73681811 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZnP2 _chemical_formula_sum 'Ca1 Zn1 P2' _cell_volume 75.15279359 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 5.02415432 5.02415432 5.02415432 1 P P2 1 1.67471811 1.67471811 1.67471811 1 Zn Zn3 1 3.34943621 3.34943621 3.34943621 1 [/CIF]
CaP2Zn
Fm-3m
225
cubic
m-3m
3,698.909905
false
[CIF] data_KTcSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07908836 _cell_length_b 5.07908836 _cell_length_c 5.07908836 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTcSe _chemical_formula_sum 'K1 Tc1 Se1' _cell_volume 92.64933496 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 1.79572891 1.79572891 1.79572891 1 Tc Tc2 1 5.38718673 5.38718673 5.38718673 1 [/CIF]
KSeTc
F-43m
216
cubic
-43m
3,888.619691
false
[CIF] data_MnZn2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96082578 _cell_length_b 4.96082578 _cell_length_c 2.59129490 _cell_angle_alpha 100.76904120 _cell_angle_beta 100.76904120 _cell_angle_gamma 114.60738377 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnZn2Pd _chemical_formula_sum 'Mn1 Zn2 Pd1' _cell_volume 54.40067124 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 2.67976911 -0.00000000 0.00000000 1 Zn Zn2 1 0.89171973 -2.08738053 1.21566879 1 Zn Zn3 1 0.89171973 2.08738053 1.21566879 1 [/CIF]
MnPdZn2
C2/m
12
monoclinic
2/m
8,916.680893
false
[CIF] data_CdBiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39627730 _cell_length_b 3.39627730 _cell_length_c 6.35919757 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdBiRh2 _chemical_formula_sum 'Cd1 Bi1 Rh2' _cell_volume 73.35143302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.00000000 0.00000000 3.17959879 1 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 1.69813865 1.69813865 1.58695054 1 Rh Rh3 1 1.69813865 1.69813865 4.77224703 1 [/CIF]
BiCdRh2
P4/mmm
123
tetragonal
4/mmm
11,934.874959
false