Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files Community
1
cif
stringlengths
674
4.09k
formula
stringlengths
1
20
spacegroup
stringlengths
2
10
spacegroup_number
int64
1
230
crystal_system
stringclasses
7 values
pointgroup
stringlengths
1
5
density
float64
91.6
41.4k
is_longer_than_allowed
bool
2 classes
[CIF] data_SrOs2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92784502 _cell_length_b 2.92784502 _cell_length_c 8.44056490 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrOs2Pt _chemical_formula_sum 'Sr1 Os2 Pt1' _cell_volume 72.35485557 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 1.46392251 1.46392251 0.42743654 1 Os Os1 1 0.00000000 0.00000000 1.99285350 1 Pt Pt2 1 1.46392251 1.46392251 3.89932009 1 Sr Sr3 1 0.00000000 0.00000000 6.34123722 1 [/CIF]
Os2PtSr
P4mm
99
tetragonal
4mm
15,219.580335
false
[CIF] data_BeHSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28207368 _cell_length_b 4.28207368 _cell_length_c 4.28207368 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeHSe3 _chemical_formula_sum 'Be1 H1 Se3' _cell_volume 78.51676672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.14103684 2.14103684 2.14103684 1 Se Se1 1 0.00000000 2.14103684 0.00000000 1 Se Se2 1 0.00000000 0.00000000 2.14103684 1 Se Se3 1 2.14103684 0.00000000 0.00000000 1 H H4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BeHSe3
Pm-3m
221
cubic
m-3m
5,221.652842
false
[CIF] data_KCoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45147012 _cell_length_b 4.45147012 _cell_length_c 4.45147012 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCoW2 _chemical_formula_sum 'K1 Co1 W2' _cell_volume 62.37282162 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 3.14766471 3.14766471 3.14766471 1 K K1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 4.72149707 4.72149707 4.72149707 1 W W3 1 1.57383236 1.57383236 1.57383236 1 [/CIF]
CoKW2
Fm-3m
225
cubic
m-3m
12,398.543327
false
[CIF] data_TaVZnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44472762 _cell_length_b 4.44472762 _cell_length_c 4.44472762 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVZnGa _chemical_formula_sum 'Ta1 V1 Zn1 Ga1' _cell_volume 62.08982810 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.71434556 4.71434556 4.71434556 1 Ta Ta1 1 1.57144852 1.57144852 1.57144852 1 V V2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 3.14289704 3.14289704 3.14289704 1 [/CIF]
GaTaVZn
F-43m
216
cubic
-43m
9,814.895656
false
[CIF] data_FeNi2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.17205137 _cell_length_b 8.17205137 _cell_length_c 8.17205137 _cell_angle_alpha 19.95077374 _cell_angle_beta 19.95077374 _cell_angle_gamma 19.95077374 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeNi2Sn _chemical_formula_sum 'Fe1 Ni2 Sn1' _cell_volume 55.58262997 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 -0.00000000 -0.00000000 17.86807095 1 Ni Ni2 1 -0.00000000 0.00000000 6.15264054 1 Sn Sn3 1 -0.00000000 -0.00000000 12.01035574 1 [/CIF]
FeNi2Sn
R-3m
166
trigonal
-3m
8,721.803274
false
[CIF] data_Sr2LiSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47626514 _cell_length_b 5.47626514 _cell_length_c 3.96676908 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2LiSi _chemical_formula_sum 'Sr2 Li1 Si1' _cell_volume 118.96134143 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Si Si1 1 2.73813257 2.73813257 0.00000000 1 Sr Sr2 1 2.73813257 0.00000000 1.98338454 1 Sr Sr3 1 0.00000000 2.73813257 1.98338454 1 [/CIF]
LiSiSr2
P4/mmm
123
tetragonal
4/mmm
2,935.035415
false
[CIF] data_Li2MgHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23530005 _cell_length_b 4.23530005 _cell_length_c 4.23055613 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MgHg _chemical_formula_sum 'Li2 Mg1 Hg1' _cell_volume 75.88672808 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.11765003 2.11765003 0.00000000 1 Li Li1 1 2.11765003 0.00000000 2.11527807 1 Li Li2 1 0.00000000 2.11765003 2.11527807 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgLi2Mg
P4/mmm
123
tetragonal
4/mmm
5,224.873265
false
[CIF] data_In2IrPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62961656 _cell_length_b 4.62961656 _cell_length_c 4.62961656 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2IrPt _chemical_formula_sum 'In2 Ir1 Pt1' _cell_volume 70.16492593 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 1.63681663 1.63681663 1.63681663 1 In In1 1 4.91044990 4.91044990 4.91044990 1 Ir Ir2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 3.27363326 3.27363326 3.27363326 1 [/CIF]
In2IrPt
Fm-3m
225
cubic
m-3m
14,600.571106
false
[CIF] data_Sn3GeF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98298383 _cell_length_b 4.98298383 _cell_length_c 4.98298383 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn3GeF _chemical_formula_sum 'Sn3 Ge1 F1' _cell_volume 123.72812557 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 2.49149192 2.49149192 2.49149192 1 Sn Sn1 1 0.00000000 2.49149192 0.00000000 1 Sn Sn2 1 0.00000000 0.00000000 2.49149192 1 Sn Sn3 1 2.49149192 0.00000000 0.00000000 1 F F4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FGeSn3
Pm-3m
221
cubic
m-3m
6,009.44145
false
[CIF] data_YZnCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.56175440 _cell_length_b 6.56175440 _cell_length_c 6.56175440 _cell_angle_alpha 148.74817975 _cell_angle_beta 148.74817975 _cell_angle_gamma 44.78210498 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZnCl _chemical_formula_sum 'Y1 Zn1 Cl1' _cell_volume 75.81019441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 -0.00000000 0.44565025 1 Y Y1 1 0.00000000 0.00000000 8.01986695 1 Zn Zn2 1 0.00000000 -0.00000000 3.66855164 1 [/CIF]
ClYZn
I4mm
107
tetragonal
4mm
4,156.036877
false
[CIF] data_CdOsBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59734195 _cell_length_b 4.59734195 _cell_length_c 4.59734195 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdOsBr _chemical_formula_sum 'Cd1 Os1 Br1' _cell_volume 68.70770243 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 0.00000000 1 Cd Cd1 1 4.87621751 4.87621751 4.87621751 1 Os Os2 1 1.62540583 1.62540583 1.62540584 1 [/CIF]
BrCdOs
F-43m
216
cubic
-43m
9,245.410554
false
[CIF] data_YNbSbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83553084 _cell_length_b 4.83553084 _cell_length_c 4.83553084 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNbSbRu _chemical_formula_sum 'Y1 Nb1 Sb1 Ru1' _cell_volume 79.94981713 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 3.41923665 3.41923665 3.41923665 1 Ru Ru2 1 1.70961832 1.70961832 1.70961832 1 Sb Sb3 1 5.12885497 5.12885497 5.12885497 1 [/CIF]
NbRuSbY
F-43m
216
cubic
-43m
8,404.3248
false
[CIF] data_ZrNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70973579 _cell_length_b 3.70973579 _cell_length_c 3.70973579 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNi _chemical_formula_sum 'Zr1 Ni1' _cell_volume 36.10056012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Zr Zr1 1 2.62317933 2.62317933 2.62317933 1 [/CIF]
NiZr
Fm-3m
225
cubic
m-3m
6,895.840359
false
[CIF] data_Ga2AgAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86515394 _cell_length_b 4.86515394 _cell_length_c 3.21162245 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2AgAs _chemical_formula_sum 'Ga2 Ag1 As1' _cell_volume 76.01821332 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 2.43257697 2.43257697 0.00000000 1 As As1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 0.00000000 2.43257697 1.60581123 1 Ga Ga3 1 2.43257697 0.00000000 1.60581123 1 [/CIF]
AgAsGa2
P4/mmm
123
tetragonal
4/mmm
7,038.907009
false
[CIF] data_TaTcAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31215075 _cell_length_b 3.31215075 _cell_length_c 5.97168612 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTcAs2 _chemical_formula_sum 'Ta1 Tc1 As2' _cell_volume 65.51144258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 1.65607537 1.65607537 5.79252485 1 As As1 1 0.00000000 0.00000000 1.67838819 1 Ta Ta2 1 1.65607537 1.65607537 2.78208829 1 Tc Tc3 1 0.00000000 0.00000000 4.67621397 1 [/CIF]
As2TaTc
P4mm
99
tetragonal
4mm
10,891.671625
false
[CIF] data_HfSb2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75534078 _cell_length_b 3.75534078 _cell_length_c 7.40799308 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSb2Br _chemical_formula_sum 'Hf1 Sb2 Br1' _cell_volume 104.47184745 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 0.00000000 0.00000000 3.70399654 1 Sb Sb2 1 1.87767039 1.87767039 5.19048436 1 Sb Sb3 1 1.87767039 1.87767039 2.21750872 1 [/CIF]
BrHfSb2
P4/mmm
123
tetragonal
4/mmm
7,977.7263
false
[CIF] data_Co2BCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91848379 _cell_length_b 3.91848379 _cell_length_c 2.74369362 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2BCl _chemical_formula_sum 'Co2 B1 Cl1' _cell_volume 42.12808543 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cl Cl1 1 1.95924189 1.95924189 0.00000000 1 Co Co2 1 1.95924189 0.00000000 1.37184681 1 Co Co3 1 0.00000000 1.95924189 1.37184681 1 [/CIF]
BClCo2
P4/mmm
123
tetragonal
4/mmm
6,469.435339
false
[CIF] data_KLaMgCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51221079 _cell_length_b 5.51221079 _cell_length_c 5.51221079 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaMgCr _chemical_formula_sum 'K1 La1 Mg1 Cr1' _cell_volume 118.43019740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 5.84658245 5.84658245 5.84658245 1 K K1 1 3.89772163 3.89772163 3.89772163 1 La La2 1 1.94886082 1.94886082 1.94886082 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrKLaMg
F-43m
216
cubic
-43m
3,565.671431
false
[CIF] data_HfMnGaOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42012884 _cell_length_b 4.42012884 _cell_length_c 4.42012884 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMnGaOs _chemical_formula_sum 'Hf1 Mn1 Ga1 Os1' _cell_volume 61.06463834 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.68825462 4.68825462 4.68825462 1 Hf Hf1 1 1.56275154 1.56275154 1.56275154 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 3.12550308 3.12550308 3.12550308 1 [/CIF]
GaHfMnOs
F-43m
216
cubic
-43m
13,416.578272
false
[CIF] data_MgOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93719896 _cell_length_b 4.93719896 _cell_length_c 4.93719896 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgOs3 _chemical_formula_sum 'Mg2 Os6' _cell_volume 120.34883387 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 2.46859948 2.46859948 2.46859948 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 2.46859948 3.70289922 0.00000000 1 Os Os3 1 2.46859948 1.23429974 0.00000000 1 Os Os4 1 3.70289922 0.00000000 2.46859948 1 Os Os5 1 0.00000000 2.46859948 3.70289922 1 Os Os6 1 0.00000000 2.46859948 1.23429974 1 Os Os7 1 1.23429974 0.00000000 2.46859948 1 [/CIF]
Mg2Os6
Pm-3n
223
cubic
m-3m
16,419.144418
false
[CIF] data_Ti2GeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42339364 _cell_length_b 3.42339364 _cell_length_c 6.62115047 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GeSe _chemical_formula_sum 'Ti2 Ge1 Se1' _cell_volume 77.59739399 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 2.64972681 1 Se Se1 1 1.71169682 1.71169682 5.62455867 1 Ti Ti2 1 0.00000000 0.00000000 6.57627218 1 Ti Ti3 1 1.71169682 1.71169682 1.70231851 1 [/CIF]
GeSeTi2
P4mm
99
tetragonal
4mm
5,292.84463
false
[CIF] data_KBaBeMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14522916 _cell_length_b 5.14522916 _cell_length_c 5.14522916 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBaBeMo _chemical_formula_sum 'K1 Ba1 Be1 Mo1' _cell_volume 96.31616213 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 3.63822643 3.63822643 3.63822643 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 K K2 1 5.45733965 5.45733965 5.45733965 1 Mo Mo3 1 1.81911322 1.81911322 1.81911322 1 [/CIF]
BaBeKMo
F-43m
216
cubic
-43m
4,851.434087
false
[CIF] data_HfCuHgMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63953755 _cell_length_b 4.63953755 _cell_length_c 4.63953755 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCuHgMo _chemical_formula_sum 'Hf1 Cu1 Hg1 Mo1' _cell_volume 70.61697063 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 4.92097269 4.92097269 4.92097269 1 Hg Hg2 1 3.28064846 3.28064846 3.28064846 1 Mo Mo3 1 1.64032423 1.64032423 1.64032423 1 [/CIF]
CuHfHgMo
F-43m
216
cubic
-43m
12,664.704897
false
[CIF] data_TiFePtC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17834828 _cell_length_b 4.17834828 _cell_length_c 4.17834828 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiFePtC _chemical_formula_sum 'Ti1 Fe1 Pt1 C1' _cell_volume 51.58208757 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 1.47726920 1.47726920 1.47726920 1 Fe Fe1 1 4.43180761 4.43180761 4.43180761 1 Pt Pt2 1 2.95453840 2.95453840 2.95453840 1 C C3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CFePtTi
F-43m
216
cubic
-43m
10,005.540524
false
[CIF] data_SrSn2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76733321 _cell_length_b 4.76733321 _cell_length_c 5.16367077 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSn2Sb _chemical_formula_sum 'Sr1 Sn2 Sb1' _cell_volume 117.35715153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 2.38366661 2.38366661 0.00000000 1 Sn Sn1 1 2.38366661 0.00000000 2.58183539 1 Sn Sn2 1 0.00000000 2.38366661 2.58183539 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
SbSn2Sr
P4/mmm
123
tetragonal
4/mmm
6,321.982265
false
[CIF] data_SrBiMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41340691 _cell_length_b 4.29387532 _cell_length_c 5.95180435 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBiMo2 _chemical_formula_sum 'Sr1 Bi1 Mo2' _cell_volume 87.23407084 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.97590217 1 Mo Mo1 1 1.70670345 2.14693766 4.24560280 1 Mo Mo2 1 1.70670345 2.14693766 1.70620155 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiMo2Sr
Pmmm
47
orthorhombic
mmm
9,299.201576
false
[CIF] data_TaTcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34094539 _cell_length_b 4.34094539 _cell_length_c 4.34094539 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTcW _chemical_formula_sum 'Ta1 Tc1 W1' _cell_volume 57.84128976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 3.06951192 3.06951192 3.06951192 1 Tc Tc1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 1.53475596 1.53475596 1.53475596 1 [/CIF]
TaTcW
F-43m
216
cubic
-43m
13,311.980733
false
[CIF] data_TiAlAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57560904 _cell_length_b 4.57560904 _cell_length_c 4.57560904 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlAu2 _chemical_formula_sum 'Ti1 Al1 Au2' _cell_volume 67.73790024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 1 3.23544418 3.23544418 3.23544418 1 Au Au2 1 4.85316627 4.85316627 4.85316627 1 Ti Ti3 1 1.61772209 1.61772209 1.61772209 1 [/CIF]
AlAu2Ti
F-43m
216
cubic
-43m
11,491.798313
false
[CIF] data_NaCrBiPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39330451 _cell_length_b 5.39330451 _cell_length_c 5.39330451 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCrBiPb _chemical_formula_sum 'Na1 Cr1 Bi1 Pb1' _cell_volume 110.93020771 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 5.72046329 5.72046329 5.72046329 1 Cr Cr1 1 1.90682110 1.90682110 1.90682110 1 Na Na2 1 0.00000000 -0.00000000 0.00000000 1 Pb Pb3 1 3.81364219 3.81364219 3.81364219 1 [/CIF]
BiCrNaPb
F-43m
216
cubic
-43m
7,352.377636
false
[CIF] data_Na2GaFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68312007 _cell_length_b 5.68312007 _cell_length_c 5.68312007 _cell_angle_alpha 142.09245172 _cell_angle_beta 142.09245172 _cell_angle_gamma 54.68956168 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2GaFe _chemical_formula_sum 'Na2 Ga1 Fe1' _cell_volume 68.80275521 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 0.00000000 5.04807967 1 Na Na2 1 -0.00000000 1.84590701 2.52403983 1 Na Na3 1 1.84590701 -0.00000000 2.52403984 1 [/CIF]
FeGaNa2
I4/mmm
139
tetragonal
4/mmm
4,140.26137
false
[CIF] data_TaC3S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64040894 _cell_length_b 3.64040894 _cell_length_c 3.64040894 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaC3S _chemical_formula_sum 'Ta1 C3 S1' _cell_volume 48.24480070 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 C C1 1 0.00000000 1.82020447 0.00000000 1 C C2 1 0.00000000 0.00000000 1.82020447 1 C C3 1 1.82020447 0.00000000 0.00000000 1 Ta Ta4 1 1.82020447 1.82020447 1.82020447 1 [/CIF]
C3STa
Pm-3m
221
cubic
m-3m
8,571.885729
false
[CIF] data_Li2ZrTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00545388 _cell_length_b 3.00545388 _cell_length_c 8.94442633 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 92.08354439 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2ZrTi _chemical_formula_sum 'Li2 Zr1 Ti1' _cell_volume 80.73938006 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 8.83895920 1 Li Li1 1 2.08618695 -0.00000000 6.67220171 1 Ti Ti2 1 0.00000000 0.00000000 4.42798503 1 Zr Zr3 1 2.08618695 -0.00000000 2.42191997 1 [/CIF]
Li2TiZr
Cmm2
35
orthorhombic
mm2
3,146.143089
false
[CIF] data_KTiB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28255935 _cell_length_b 4.28255935 _cell_length_c 4.28255935 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTiB _chemical_formula_sum 'K1 Ti1 B1' _cell_volume 55.53863152 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 K K1 1 3.02822676 3.02822676 3.02822676 1 Ti Ti2 1 1.51411338 1.51411338 1.51411338 1 [/CIF]
BKTi
F-43m
216
cubic
-43m
2,923.395149
false
[CIF] data_PmMn2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60808679 _cell_length_b 4.60808679 _cell_length_c 4.60808679 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PmMn2Ge _chemical_formula_sum 'Pm1 Mn2 Ge1' _cell_volume 69.19057725 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 -0.00000000 -0.00000000 0.00000000 1 Mn Mn1 1 4.88761413 4.88761413 4.88761413 1 Mn Mn2 1 1.62920471 1.62920471 1.62920471 1 Pm Pm3 1 3.25840942 3.25840942 3.25840942 1 [/CIF]
GeMn2Pm
Fm-3m
225
cubic
m-3m
7,860.221492
false
[CIF] data_InSn2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60973791 _cell_length_b 4.60973791 _cell_length_c 4.66067669 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InSn2Au _chemical_formula_sum 'In1 Sn2 Au1' _cell_volume 99.03790502 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 2.30486895 2.30486895 0.00000000 1 In In1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 0.00000000 2.30486895 2.33033835 1 Sn Sn3 1 2.30486895 0.00000000 2.33033835 1 [/CIF]
AuInSn2
P4/mmm
123
tetragonal
4/mmm
9,208.349492
false
[CIF] data_TcHgTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04063981 _cell_length_b 7.04063981 _cell_length_c 7.04063981 _cell_angle_alpha 153.65509830 _cell_angle_beta 153.65509830 _cell_angle_gamma 37.60110688 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcHgTe _chemical_formula_sum 'Tc1 Hg1 Te1' _cell_volume 68.62887013 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 -0.00000000 0.00000000 0.45836007 1 Tc Tc1 1 -0.00000000 0.00000000 9.02571749 1 Te Te2 1 0.00000000 0.00000000 3.84591167 1 [/CIF]
HgTcTe
I4mm
107
tetragonal
4mm
10,333.988072
false
[CIF] data_HfHg5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.29347448 _cell_length_b 6.29347448 _cell_length_c 7.32002789 _cell_angle_alpha 105.27537424 _cell_angle_beta 105.27537424 _cell_angle_gamma 29.59910945 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfHg5 _chemical_formula_sum 'Hf1 Hg5' _cell_volume 137.78540860 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.14006103 -0.00000000 7.03196156 1 Hg Hg1 1 4.24937743 -0.00000000 1.87124641 1 Hg Hg2 1 7.43714651 0.00000000 2.33127197 1 Hg Hg3 1 -0.53357696 -0.00000000 4.34598401 1 Hg Hg4 1 2.77003129 -0.00000000 4.74466974 1 Hg Hg5 1 6.82699891 -0.00000000 6.67307229 1 [/CIF]
HfHg5
Cm
8
monoclinic
m
14,238.280344
false
[CIF] data_HfTlVRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66009636 _cell_length_b 4.66009636 _cell_length_c 4.66009636 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTlVRe _chemical_formula_sum 'Hf1 Tl1 V1 Re1' _cell_volume 71.55989494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.29518574 3.29518574 3.29518574 1 Re Re1 1 1.64759287 1.64759287 1.64759287 1 Tl Tl2 1 4.94277861 4.94277861 4.94277861 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfReTlV
F-43m
216
cubic
-43m
14,387.533995
false
[CIF] data_AsC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10378225 _cell_length_b 3.10378225 _cell_length_c 3.93942097 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsC2 _chemical_formula_sum 'As1 C2' _cell_volume 32.86589880 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 C C1 1 1.55189112 0.89598476 1.30425829 1 C C2 1 1.55189112 0.89598476 2.63516268 1 [/CIF]
C2As
P-6m2
187
hexagonal
-6m2
4,999.0577
false
[CIF] data_KCo2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.54944317 _cell_length_b 4.83011990 _cell_length_c 5.34508173 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCo2Os _chemical_formula_sum 'K1 Co2 Os1' _cell_volume 65.81995746 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.27472159 2.41505995 0.00000000 1 Co Co1 1 0.00000000 2.41505995 2.67254087 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 1.27472159 0.00000000 2.67254087 1 [/CIF]
Co2KOs
Pmmm
47
orthorhombic
mmm
8,759.202659
false
[CIF] data_TlB2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76512999 _cell_length_b 3.09854915 _cell_length_c 6.13271058 _cell_angle_alpha 90.00000000 _cell_angle_beta 103.57131819 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlB2As _chemical_formula_sum 'Tl1 B2 As1' _cell_volume 69.54921164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 2.75652921 0.00000000 0.67903967 1 B B1 1 -1.10319419 1.54927458 5.44164423 1 B B2 1 -0.52557187 0.00000000 5.50760577 1 Tl Tl3 1 0.92224572 1.54927458 3.27540201 1 [/CIF]
AsB2Tl
Pm
6
monoclinic
m
7,184.853168
false
[CIF] data_Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69979300 _cell_length_b 2.69979300 _cell_length_c 2.69979300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge _chemical_formula_sum Ge1 _cell_volume 19.67847335 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ge6
Pm-3m
221
cubic
m-3m
6,130.05451
false
[CIF] data_Zr2AlCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05361976 _cell_length_b 3.05361976 _cell_length_c 7.62035815 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlCo _chemical_formula_sum 'Zr2 Al1 Co1' _cell_volume 71.05674313 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 0.00000000 0.00000000 3.81017908 1 Zr Zr2 1 1.52680988 1.52680988 5.51673992 1 Zr Zr3 1 1.52680988 1.52680988 2.10361823 1 [/CIF]
AlCoZr2
P4/mmm
123
tetragonal
4/mmm
6,271.421733
false
[CIF] data_LaHf2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29950652 _cell_length_b 3.29950652 _cell_length_c 8.69387215 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaHf2Zn _chemical_formula_sum 'La1 Hf2 Zn1' _cell_volume 94.64795417 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 1.64975326 1.64975326 8.54484458 1 Hf Hf1 1 0.00000000 0.00000000 1.82885094 1 La La2 1 1.64975326 1.64975326 4.56906946 1 Zn Zn3 1 0.00000000 0.00000000 6.79191539 1 [/CIF]
Hf2LaZn
P4mm
99
tetragonal
4mm
9,847.077098
false
[CIF] data_BaTc2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10535724 _cell_length_b 4.06424745 _cell_length_c 6.60097449 _cell_angle_alpha 90.00000000 _cell_angle_beta 98.66798615 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTc2Te _chemical_formula_sum 'Ba1 Tc2 Te1' _cell_volume 108.88052391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 3.20452564 2.03212372 1.71883048 1 Tc Tc1 1 3.12115226 0.00000000 5.42290690 1 Tc Tc2 1 0.30969500 2.03212372 5.45099594 1 Te Te3 1 1.14096315 0.00000000 3.72121619 1 [/CIF]
BaTc2Te
Pm
6
monoclinic
m
7,057.247924
false
[CIF] data_HfCr2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04691289 _cell_length_b 5.04691289 _cell_length_c 5.04691289 _cell_angle_alpha 144.70864049 _cell_angle_beta 127.03945850 _cell_angle_gamma 65.25442435 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCr2Ru _chemical_formula_sum 'Hf1 Cr2 Ru1' _cell_volume 58.53379988 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.52986938 0.00000000 0.09353769 1 Cr Cr1 1 0.00000000 0.00000000 1.95253098 1 Hf Hf2 1 1.52986938 0.00000000 4.23707528 1 Ru Ru3 1 0.00000000 0.00000000 6.46833193 1 [/CIF]
Cr2HfRu
Imm2
44
orthorhombic
mm2
10,880.965878
false
[CIF] data_KBaTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98616868 _cell_length_b 5.98616868 _cell_length_c 5.98616868 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBaTe2 _chemical_formula_sum 'K1 Ba1 Te2' _cell_volume 151.68123434 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 4.23286047 4.23286047 4.23286047 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 6.34929071 6.34929071 6.34929071 1 Te Te3 1 2.11643024 2.11643024 2.11643024 1 [/CIF]
BaKTe2
Fm-3m
225
cubic
m-3m
4,725.242881
false
[CIF] data_BaRh2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54871319 _cell_length_b 3.54871319 _cell_length_c 7.85122481 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaRh2Cl _chemical_formula_sum 'Ba1 Rh2 Cl1' _cell_volume 98.87334212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.77435660 1.77435660 3.88683175 1 Cl Cl1 1 0.00000000 0.00000000 5.65051001 1 Rh Rh2 1 1.77435660 1.77435660 0.78183431 1 Rh Rh3 1 0.00000000 0.00000000 1.45766115 1 [/CIF]
BaClRh2
P4mm
99
tetragonal
4mm
6,358.287606
false
[CIF] data_CdBiOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73238653 _cell_length_b 4.73238653 _cell_length_c 4.73238653 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdBiOs2 _chemical_formula_sum 'Cd1 Bi1 Os2' _cell_volume 74.94206092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.67315131 1.67315131 1.67315131 1 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 5.01945392 5.01945392 5.01945392 1 Os Os3 1 3.34630261 3.34630261 3.34630261 1 [/CIF]
BiCdOs2
F-43m
216
cubic
-43m
15,551.369342
false
[CIF] data_Sm2VPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07448313 _cell_length_b 5.07448313 _cell_length_c 5.07448313 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2VPd _chemical_formula_sum 'Sm2 V1 Pd1' _cell_volume 92.39754700 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 3.58820143 3.58820143 3.58820143 1 Sm Sm1 1 1.79410072 1.79410072 1.79410072 1 Sm Sm2 1 5.38230215 5.38230215 5.38230215 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PdSm2V
Fm-3m
225
cubic
m-3m
8,232.493731
false
[CIF] data_AlCoWAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37132950 _cell_length_b 4.37132950 _cell_length_c 4.37132950 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCoWAu _chemical_formula_sum 'Al1 Co1 W1 Au1' _cell_volume 59.06437769 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 1 3.09099673 3.09099673 3.09099673 1 Co Co2 1 1.54549836 1.54549836 1.54549836 1 W W3 1 4.63649509 4.63649509 4.63649510 1 [/CIF]
AlAuCoW
F-43m
216
cubic
-43m
13,121.42761
false
[CIF] data_Cr2FeAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30184125 _cell_length_b 4.30184125 _cell_length_c 4.30184125 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2FeAg _chemical_formula_sum 'Cr2 Fe1 Ag1' _cell_volume 56.29218955 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 1.52093056 1.52093056 1.52093056 1 Cr Cr1 1 4.56279168 4.56279168 4.56279168 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Fe Fe3 1 3.04186112 3.04186112 3.04186112 1 [/CIF]
AgCr2Fe
F-43m
216
cubic
-43m
7,896.926351
false
[CIF] data_LaMnTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35157790 _cell_length_b 5.35157790 _cell_length_c 5.35157790 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMnTe2 _chemical_formula_sum 'La1 Mn1 Te2' _cell_volume 108.37536069 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.78413702 3.78413702 3.78413702 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 1.89206851 1.89206851 1.89206851 1 Te Te3 1 5.67620553 5.67620553 5.67620553 1 [/CIF]
LaMnTe2
Fm-3m
225
cubic
m-3m
6,880.293588
false
[CIF] data_Mg2SbSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65900461 _cell_length_b 3.61713273 _cell_length_c 7.38454208 _cell_angle_alpha 90.00000000 _cell_angle_beta 95.29869396 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2SbSe _chemical_formula_sum 'Mg2 Sb1 Se1' _cell_volume 97.31755057 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.81378468 1.80856637 1.68958739 1 Mg Mg1 1 0.16327305 1.80856637 5.66339908 1 Sb Sb2 1 1.48852886 0.00000000 3.67649324 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mg2SbSe
P2/m
10
monoclinic
2/m
4,254.342645
false
[CIF] data_B4Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51783887 _cell_length_b 4.51783887 _cell_length_c 4.51783887 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural B4Sb _chemical_formula_sum 'B4 Sb1' _cell_volume 70.98561074 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 1.30418774 1.30418774 -1.30418774 1 B B1 1 -1.30418774 1.30418775 1.30418774 1 B B2 1 1.30418774 1.30418774 1.30418774 1 B B3 1 1.30418775 -1.30418774 1.30418774 1 Sb Sb4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
B4Sb
Im-3m
229
cubic
m-3m
3,859.875055
false
[CIF] data_La7SmMn6(FeO12)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.90359376 _cell_length_b 7.87718151 _cell_length_c 7.87718151 _cell_angle_alpha 90.00568755 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La7SmMn6(FeO12)2 _chemical_formula_sum 'La7 Sm1 Mn6 Fe2 O24' _cell_volume 490.41789979 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.80081693 1 La La1 1 0.00000000 -2.76915507 5.56994899 1 La La2 1 0.00000000 2.76915507 5.56994899 1 La La3 1 0.00000000 0.00000000 8.33853779 1 La La4 1 3.95179688 -2.76895109 5.56961158 1 La La5 1 3.95179688 2.76895109 5.56961158 1 La La6 1 3.95179688 -0.00000000 8.33867959 1 Sm Sm7 1 3.95179688 -0.00000000 2.80176579 1 Mn Mn8 1 5.92582968 -2.78260541 2.78495266 1 Mn Mn9 1 5.92582968 2.78260541 2.78495266 1 Mn Mn10 1 5.92584983 -0.00000000 5.56706677 1 Mn Mn11 1 1.97776408 -2.78260541 2.78495266 1 Mn Mn12 1 1.97776408 2.78260541 2.78495266 1 Mn Mn13 1 1.97774393 -0.00000000 5.56706677 1 Fe Fe14 1 5.92559620 0.00000000 0.00304876 1 Fe Fe15 1 1.97799756 0.00000000 0.00304876 1 O O16 1 0.00000000 -0.00000000 0.00047231 1 O O17 1 0.00000000 -2.78458593 2.78489067 1 O O18 1 0.00000000 2.78458593 2.78489067 1 O O19 1 0.00000000 0.00000000 5.56919452 1 O O20 1 3.95179688 0.00000000 0.01128038 1 O O21 1 3.95179688 -2.77268747 2.78484946 1 O O22 1 3.95179688 2.77268747 2.78484946 1 O O23 1 3.95179688 -0.00000000 5.55676154 1 O O24 1 5.91922030 1.38696418 1.39873860 1 O O25 1 5.91877651 -1.38882142 4.16843510 1 O O26 1 5.92736044 4.17732471 4.17748453 1 O O27 1 5.92729809 1.39533665 6.96442776 1 O O28 1 1.98437346 1.38696418 1.39873860 1 O O29 1 1.98481725 -1.38882142 4.16843510 1 O O30 1 1.97623332 4.17732471 4.17748453 1 O O31 1 1.97629567 1.39533665 6.96442776 1 O O32 1 5.91922030 -1.38696418 1.39873860 1 O O33 1 5.92736044 -4.17732471 4.17748453 1 O O34 1 5.91877651 1.38882142 4.16843510 1 O O35 1 5.92729809 -1.39533665 6.96442776 1 O O36 1 1.98437346 -1.38696418 1.39873860 1 O O37 1 1.97623332 -4.17732471 4.17748453 1 O O38 1 1.98481725 1.38882142 4.16843510 1 O O39 1 1.97629567 -1.39533665 6.96442776 1 [/CIF]
Fe2La7Mn6O24Sm
Amm2
38
orthorhombic
mm2
6,595.87199
false
[CIF] data_CrInSnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78809925 _cell_length_b 4.78809925 _cell_length_c 4.78809925 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrInSnPt _chemical_formula_sum 'Cr1 In1 Sn1 Pt1' _cell_volume 77.62014236 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 3.38569745 3.38569745 3.38569745 1 Pt Pt2 1 1.69284872 1.69284872 1.69284872 1 Sn Sn3 1 5.07854617 5.07854617 5.07854617 1 [/CIF]
CrInPtSn
F-43m
216
cubic
-43m
10,281.719428
false
[CIF] data_BaNa2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23994345 _cell_length_b 5.23994345 _cell_length_c 5.23994345 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNa2Os _chemical_formula_sum 'Ba1 Na2 Os1' _cell_volume 101.73369150 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 1.85259978 1.85259978 1.85259978 1 Na Na2 1 5.55779933 5.55779933 5.55779933 1 Os Os3 1 3.70519955 3.70519955 3.70519955 1 [/CIF]
BaNa2Os
Fm-3m
225
cubic
m-3m
6,097.016691
false
[CIF] data_LaPm3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20136800 _cell_length_b 5.20136800 _cell_length_c 5.20136800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaPm3 _chemical_formula_sum 'La1 Pm3' _cell_volume 140.71900136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Pm Pm1 1 2.60068400 2.60068400 0.00000000 1 Pm Pm2 1 2.60068400 0.00000000 2.60068400 1 Pm Pm3 1 0.00000000 2.60068400 2.60068400 1 [/CIF]
LaPm3
Pm-3m
221
cubic
m-3m
6,772.308248
false
[CIF] data_CaLaZrPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47121635 _cell_length_b 5.47121635 _cell_length_c 5.47121635 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLaZrPb _chemical_formula_sum 'Ca1 La1 Zr1 Pb1' _cell_volume 115.80749484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 5.80310127 5.80310127 5.80310127 1 Pb Pb2 1 1.93436709 1.93436709 1.93436709 1 Zr Zr3 1 3.86873418 3.86873418 3.86873418 1 [/CIF]
CaLaPbZr
F-43m
216
cubic
-43m
6,845.444293
false
[CIF] data_MgSiSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63097170 _cell_length_b 3.74543536 _cell_length_c 7.28571898 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSiSe2 _chemical_formula_sum 'Mg1 Si1 Se2' _cell_volume 99.08264379 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 1.81548585 0.00000000 3.64285949 1 Se Se2 1 1.81548585 1.87271768 0.00000000 1 Si Si3 1 0.00000000 1.87271768 3.64285949 1 [/CIF]
MgSe2Si
Pmmm
47
orthorhombic
mmm
3,524.621347
false
[CIF] data_Be2VBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.50325486 _cell_length_b 8.50325486 _cell_length_c 8.50325486 _cell_angle_alpha 20.67680425 _cell_angle_beta 20.67680425 _cell_angle_gamma 20.67680425 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2VBi _chemical_formula_sum 'Be2 V1 Bi1' _cell_volume 67.10555973 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 18.41062911 1 Be Be1 1 0.00000000 0.00000000 6.54540600 1 Bi Bi2 1 -0.00000000 -0.00000000 12.47801755 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2BiV
R-3m
166
trigonal
-3m
6,877.829968
false
[CIF] data_ReMoBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54812695 _cell_length_b 4.54812695 _cell_length_c 3.20932129 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMoBr2 _chemical_formula_sum 'Re1 Mo1 Br2' _cell_volume 66.38628317 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 2.27406348 0.00000000 1.60466065 1 Br Br1 1 0.00000000 2.27406348 1.60466065 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 2.27406348 2.27406348 0.00000000 1 [/CIF]
Br2MoRe
P4/mmm
123
tetragonal
4/mmm
11,055.246941
false
[CIF] data_ZrNb2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23714558 _cell_length_b 3.23714558 _cell_length_c 6.52335249 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNb2Co _chemical_formula_sum 'Zr1 Nb2 Co1' _cell_volume 68.35893814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.99043315 1 Nb Nb1 1 1.61857279 1.61857279 6.42865135 1 Nb Nb2 1 0.00000000 0.00000000 1.53374996 1 Zr Zr3 1 1.61857279 1.61857279 3.35554677 1 [/CIF]
CoNb2Zr
P4mm
99
tetragonal
4mm
8,161.230208
false
[CIF] data_La2HgP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.32855851 _cell_length_b 8.32855851 _cell_length_c 8.32855851 _cell_angle_alpha 29.25539304 _cell_angle_beta 29.25539304 _cell_angle_gamma 29.25539304 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2HgP _chemical_formula_sum 'La2 Hg1 P1' _cell_volume 122.08244353 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 -0.00000000 0.00000000 11.94988533 1 La La1 1 -0.00000000 0.00000000 17.59264198 1 La La2 1 0.00000000 0.00000000 6.30712869 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgLa2P
R-3m
166
trigonal
-3m
6,928.404842
false
[CIF] data_Cd3ReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08682586 _cell_length_b 5.08682586 _cell_length_c 5.08682586 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd3ReRu _chemical_formula_sum 'Cd3 Re1 Ru1' _cell_volume 131.62567501 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.54341293 2.54341293 2.54341293 1 Ru Ru1 1 0.00000000 0.00000000 0.00000000 1 Cd Cd2 1 0.00000000 2.54341293 0.00000000 1 Cd Cd3 1 0.00000000 0.00000000 2.54341293 1 Cd Cd4 1 2.54341293 0.00000000 0.00000000 1 [/CIF]
Cd3ReRu
Pm-3m
221
cubic
m-3m
7,878.578799
false
[CIF] data_VTe2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.81860008 _cell_length_b 8.81860008 _cell_length_c 8.81860008 _cell_angle_alpha 157.33707084 _cell_angle_beta 156.12419521 _cell_angle_gamma 33.15306920 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTe2Pb _chemical_formula_sum 'V1 Te2 Pb1' _cell_volume 106.85891979 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.73271937 -0.00000000 5.28596568 1 Te Te1 1 -0.00000000 0.00000000 16.52941696 1 Te Te2 1 -0.00000000 1.82414017 2.77878924 1 V V3 1 -0.00000000 0.00000000 9.21420648 1 [/CIF]
PbTe2V
Imm2
44
orthorhombic
mm2
7,977.093695
false
[CIF] data_ReSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.57373765 _cell_length_b 7.57373765 _cell_length_c 3.24301300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSe3 _chemical_formula_sum 'Re2 Se6' _cell_volume 161.10159322 _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 Re Re0 1 -0.00000000 4.37269947 0.81075325 1 Re Re1 1 3.78686882 2.18634973 2.43225975 1 Se Se2 1 0.00000000 2.48734306 2.43225975 1 Se Se3 1 1.63276654 5.31537767 2.43225975 1 Se Se4 1 -1.63276654 5.31537767 2.43225975 1 Se Se5 1 3.78686882 4.07170614 0.81075325 1 Se Se6 1 2.15410228 1.24367153 0.81075325 1 Se Se7 1 5.41963536 1.24367153 0.81075325 1 [/CIF]
Re2Se6
P6_3/mmc
194
hexagonal
6/mmm
8,721.856707
false
[CIF] data_SrBeHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58454812 _cell_length_b 6.01079857 _cell_length_c 6.01079857 _cell_angle_alpha 39.12065159 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBeHg2 _chemical_formula_sum 'Sr1 Be1 Hg2' _cell_volume 104.51042244 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.34377908 1 Hg Hg1 1 2.29227406 -0.00000000 1.84196198 1 Hg Hg2 1 0.00000000 -0.00000000 8.81311056 1 Sr Sr3 1 2.29227406 -0.00000000 5.05314336 1 [/CIF]
BeHg2Sr
Amm2
38
orthorhombic
mm2
7,909.674253
false
[CIF] data_YMoOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29078971 _cell_length_b 5.29078971 _cell_length_c 5.29078971 _cell_angle_alpha 136.29785790 _cell_angle_beta 136.29785790 _cell_angle_gamma 63.52017691 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMoOs2 _chemical_formula_sum 'Y1 Mo1 Os2' _cell_volume 69.77740062 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96920707 0.00000000 2.24927226 1 Os Os1 1 0.00000000 -0.00000000 4.49854452 1 Os Os2 1 -0.00000000 1.96920707 2.24927226 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
MoOs2Y
I-4m2
119
tetragonal
-42m
13,453.434077
false
[CIF] data_BeAlCoHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26346432 _cell_length_b 4.26346432 _cell_length_c 4.26346432 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAlCoHg _chemical_formula_sum 'Be1 Al1 Co1 Hg1' _cell_volume 54.79903362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.50736227 1.50736227 1.50736227 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 3.01472453 3.01472453 3.01472453 1 Hg Hg3 1 4.52208680 4.52208680 4.52208679 1 [/CIF]
AlBeCoHg
F-43m
216
cubic
-43m
8,954.85469
false
[CIF] data_LaCrIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08617957 _cell_length_b 6.08617957 _cell_length_c 6.08617957 _cell_angle_alpha 152.13926189 _cell_angle_beta 146.05326815 _cell_angle_gamma 44.46788794 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCrIr _chemical_formula_sum 'La1 Cr1 Ir1' _cell_volume 58.66333548 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.48250229 1 Ir Ir1 1 0.00000000 -0.00000000 7.03778534 1 La La2 1 -0.00000000 -0.00000000 3.74701493 1 [/CIF]
CrIrLa
Imm2
44
orthorhombic
mm2
10,844.650197
false
[CIF] data_TiBiSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.08809481 _cell_length_b 7.08809481 _cell_length_c 7.08809481 _cell_angle_alpha 153.25102978 _cell_angle_beta 153.25102978 _cell_angle_gamma 38.18914260 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBiSe _chemical_formula_sum 'Ti1 Bi1 Se1' _cell_volume 72.02404898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.00000000 -0.00000000 0.32374578 1 Se Se1 1 0.00000000 -0.00000000 3.79793114 1 Ti Ti2 1 0.00000000 -0.00000000 9.27453736 1 [/CIF]
BiSeTi
I4mm
107
tetragonal
4mm
7,742.209092
false
[CIF] data_BeSiBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.39857990 _cell_length_b 6.16111599 _cell_length_c 3.31685227 _cell_angle_alpha 78.68496749 _cell_angle_beta 70.76452702 _cell_angle_gamma 30.55050549 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSiBi _chemical_formula_sum 'Be1 Si1 Bi1' _cell_volume 61.70144163 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.00237789 2.64423746 11.27774216 1 Bi Bi1 1 2.00237789 2.64423746 7.50235243 1 Si Si2 1 2.00237789 2.64423746 4.52649938 1 [/CIF]
BeBiSi
Fmm2
42
orthorhombic
mm2
6,622.572468
false
[CIF] data_SrAlTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86047955 _cell_length_b 3.86047955 _cell_length_c 7.53494939 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAlTl2 _chemical_formula_sum 'Sr1 Al1 Tl2' _cell_volume 112.29562871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sr Sr1 1 0.00000000 0.00000000 3.76747470 1 Tl Tl2 1 1.93023977 1.93023977 5.96269336 1 Tl Tl3 1 1.93023977 1.93023977 1.57225603 1 [/CIF]
AlSrTl2
P4/mmm
123
tetragonal
4/mmm
7,739.568068
false
[CIF] data_MnCdMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45373442 _cell_length_b 4.45373442 _cell_length_c 4.45373442 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCdMoW _chemical_formula_sum 'Mn1 Cd1 Mo1 W1' _cell_volume 62.46805019 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 1.57463291 1.57463291 1.57463291 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 3.14926581 3.14926581 3.14926581 1 W W3 1 4.72389872 4.72389872 4.72389872 1 [/CIF]
CdMnMoW
F-43m
216
cubic
-43m
11,886.211521
false
[CIF] data_YTiW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60022500 _cell_length_b 5.60022500 _cell_length_c 2.77636131 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.50632920 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTiW2 _chemical_formula_sum 'Y1 Ti1 W2' _cell_volume 75.02034589 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.00000000 1 W W1 1 1.38932776 2.43113110 1.38818065 1 W W2 1 1.38932776 -2.43113109 1.38818065 1 Y Y3 1 2.77865552 -0.00000000 0.00000000 1 [/CIF]
TiW2Y
Cmmm
65
orthorhombic
mmm
11,165.819815
false
[CIF] data_KTcPt4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40533903 _cell_length_b 5.40533903 _cell_length_c 5.40533903 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTcPt4 _chemical_formula_sum 'K1 Tc1 Pt4' _cell_volume 111.67444872 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Pt Pt1 1 4.77565899 4.77565899 2.86864477 1 Pt Pt2 1 4.77565899 2.86864477 4.77565899 1 Pt Pt3 1 2.86864477 4.77565899 4.77565899 1 Pt Pt4 1 2.86864477 2.86864477 2.86864477 1 Tc Tc5 1 5.73322782 5.73322782 5.73322782 1 [/CIF]
KPt4Tc
F-43m
216
cubic
-43m
13,655.22995
false
[CIF] data_AlTeOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45565122 _cell_length_b 4.45565122 _cell_length_c 3.20555569 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTeOs2 _chemical_formula_sum 'Al1 Te1 Os2' _cell_volume 63.63934510 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 2.22782561 1.60277785 1 Os Os2 1 2.22782561 0.00000000 1.60277785 1 Te Te3 1 2.22782561 2.22782561 0.00000000 1 [/CIF]
AlOs2Te
P4/mmm
123
tetragonal
4/mmm
13,960.818983
false
[CIF] data_Be3NbF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70297290 _cell_length_b 4.70297290 _cell_length_c 4.70297290 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3NbF _chemical_formula_sum 'Be3 Nb1 F1' _cell_volume 104.02013873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.35148645 0.00000000 2.35148645 1 Be Be1 1 2.35148645 2.35148645 0.00000000 1 Be Be2 1 0.00000000 2.35148645 2.35148645 1 Nb Nb3 1 2.35148645 2.35148645 2.35148645 1 F F4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be3FNb
Pm-3m
221
cubic
m-3m
2,218.00805
false
[CIF] data_YHBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71822055 _cell_length_b 4.71822055 _cell_length_c 4.71822055 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHBr3 _chemical_formula_sum 'Y1 H1 Br3' _cell_volume 105.03516293 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 2.35911027 2.35911027 2.35911027 1 H H1 1 0.00000000 0.00000000 0.00000000 1 Br Br2 1 0.00000000 2.35911027 0.00000000 1 Br Br3 1 0.00000000 0.00000000 2.35911027 1 Br Br4 1 2.35911027 0.00000000 0.00000000 1 [/CIF]
Br3HY
Pm-3m
221
cubic
m-3m
5,211.173919
false
[CIF] data_BaSeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11588011 _cell_length_b 5.11588011 _cell_length_c 5.67062194 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSeBr _chemical_formula_sum 'Ba1 Se1 Br1' _cell_volume 128.52927033 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 2.55794008 1.47682736 5.60401033 1 Br Br1 1 0.00000003 2.95365474 1.49468629 1 Se Se2 1 0.00000000 0.00000000 4.24254725 1 [/CIF]
BaBrSe
P3m1
156
trigonal
3m
3,826.651517
false
[CIF] data_YAg3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02731565 _cell_length_b 9.29071503 _cell_length_c 6.09738295 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAg3 _chemical_formula_sum 'Y4 Ag12' _cell_volume 341.44169006 _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 Ag Ag0 1 5.63850816 2.32267876 5.75257003 1 Ag Ag1 1 1.90181536 9.20533159 1.95037232 1 Ag Ag2 1 1.90181536 4.73074095 1.95037232 1 Ag Ag3 1 1.11184246 4.55997408 4.99906380 1 Ag Ag4 1 1.11184246 0.08538344 4.99906380 1 Ag Ag5 1 3.40246531 6.96803627 2.70387855 1 Ag Ag6 1 2.62485034 2.32267876 3.39350440 1 Ag Ag7 1 4.91547319 9.20533159 1.09831915 1 Ag Ag8 1 4.91547319 4.73074095 1.09831915 1 Ag Ag9 1 4.12550029 4.55997408 4.14701063 1 Ag Ag10 1 4.12550029 0.08538344 4.14701063 1 Ag Ag11 1 0.38880749 6.96803627 0.34481292 1 Y Y12 1 0.22188658 6.96803627 3.34652656 1 Y Y13 1 2.79177124 2.32267876 0.29783508 1 Y Y14 1 3.23554441 6.96803627 5.79954787 1 Y Y15 1 5.80542907 2.32267876 2.75085639 1 [/CIF]
Ag12Y4
Pnma
62
orthorhombic
mmm
8,024.675809
false
[CIF] data_MgTaAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54218229 _cell_length_b 4.54218229 _cell_length_c 4.54218229 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTaAg _chemical_formula_sum 'Mg1 Ta1 Ag1' _cell_volume 66.26415766 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 3.21180790 3.21180790 3.21180790 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 1.60590395 1.60590395 1.60590395 1 [/CIF]
AgMgTa
F-43m
216
cubic
-43m
7,846.621828
false
[CIF] data_BeTcSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02891652 _cell_length_b 5.02891652 _cell_length_c 5.02891652 _cell_angle_alpha 143.13322605 _cell_angle_beta 143.13322605 _cell_angle_gamma 53.12541684 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeTcSn _chemical_formula_sum 'Be1 Tc1 Sn1' _cell_volume 45.49525537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.33005179 1 Sn Sn1 1 0.00000000 -0.00000000 2.95704337 1 Tc Tc2 1 0.00000000 0.00000000 5.70908810 1 [/CIF]
BeSnTc
I4mm
107
tetragonal
4mm
8,271.749194
false
[CIF] data_KCdIrW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79623715 _cell_length_b 4.79623715 _cell_length_c 4.79623715 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCdIrW _chemical_formula_sum 'K1 Cd1 Ir1 W1' _cell_volume 78.01658695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 5.08717772 5.08717772 5.08717772 1 Ir Ir1 1 1.69572590 1.69572590 1.69572590 1 K K2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 3.39145181 3.39145181 3.39145181 1 [/CIF]
CdIrKW
F-43m
216
cubic
-43m
11,228.951247
false
[CIF] data_NiB2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70306167 _cell_length_b 2.70306167 _cell_length_c 5.02060496 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiB2Ir _chemical_formula_sum 'Ni1 B2 Ir1' _cell_volume 36.68326284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 1.35153083 1.35153083 1.08480417 1 B B1 1 1.35153083 1.35153083 3.93580079 1 Ir Ir2 1 0.00000000 0.00000000 2.51030248 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
B2IrNi
P4/mmm
123
tetragonal
4/mmm
12,336.711724
false
[CIF] data_AlRuCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34952041 _cell_length_b 3.34952041 _cell_length_c 7.34382392 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlRuCl2 _chemical_formula_sum 'Al1 Ru1 Cl2' _cell_volume 82.39246782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.01719784 1 Cl Cl1 1 1.67476020 1.67476020 6.64518487 1 Cl Cl2 1 0.00000000 0.00000000 2.50288065 1 Ru Ru3 1 1.67476020 1.67476020 4.19429644 1 [/CIF]
AlCl2Ru
P4mm
99
tetragonal
4mm
4,009.798539
false
[CIF] data_YZrFeNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60883529 _cell_length_b 4.60883529 _cell_length_c 4.60883529 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrFeNi _chemical_formula_sum 'Y1 Zr1 Fe1 Ni1' _cell_volume 69.22429896 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 4.88840804 4.88840804 4.88840804 1 Y Y2 1 3.25893869 3.25893869 3.25893869 1 Zr Zr3 1 1.62946935 1.62946935 1.62946935 1 [/CIF]
FeNiYZr
F-43m
216
cubic
-43m
7,068.444869
false
[CIF] data_ScNbGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40078463 _cell_length_b 5.40078463 _cell_length_c 5.40078463 _cell_angle_alpha 138.14964171 _cell_angle_beta 136.53130447 _cell_angle_gamma 61.92413602 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNbGa2 _chemical_formula_sum 'Sc1 Nb1 Ga2' _cell_volume 71.46208336 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 -0.00000000 1.99993047 4.54882521 1 Ga Ga1 1 0.00000000 -0.00000000 7.03485677 1 Nb Nb2 1 0.00000000 1.99993047 0.01911887 1 Sc Sc3 1 -0.00000000 -0.00000000 2.29084866 1 [/CIF]
Ga2NbSc
Imm2
44
orthorhombic
mm2
6,443.714354
false
[CIF] data_LaNb2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30238141 _cell_length_b 5.30238141 _cell_length_c 5.63402994 _cell_angle_alpha 107.32903388 _cell_angle_beta 107.32903388 _cell_angle_gamma 34.56995744 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNb2Ir _chemical_formula_sum 'La1 Nb2 Ir1' _cell_volume 85.39428422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.11317133 0.00000000 2.24890476 1 La La1 1 1.09182390 0.00000000 3.97137704 1 Nb Nb2 1 0.13795727 0.00000000 0.35566067 1 Nb Nb3 1 7.20953050 0.00000000 1.45339231 1 [/CIF]
IrLaNb2
Cm
8
monoclinic
m
10,052.091333
false
[CIF] data_TlZnSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28017779 _cell_length_b 5.28017779 _cell_length_c 5.28017779 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlZnSn2 _chemical_formula_sum 'Tl1 Zn1 Sn2' _cell_volume 104.09518462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 5.60047428 5.60047428 5.60047428 1 Sn Sn1 1 1.86682476 1.86682476 1.86682476 1 Tl Tl2 1 3.73364952 3.73364952 3.73364952 1 Zn Zn3 1 0.00000000 -0.00000000 0.00000000 1 [/CIF]
Sn2TlZn
Fm-3m
225
cubic
m-3m
8,090.64979
false
[CIF] data_RePb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56142121 _cell_length_b 7.56142121 _cell_length_c 7.56142121 _cell_angle_alpha 155.56207479 _cell_angle_beta 155.56207479 _cell_angle_gamma 34.83303279 _symmetry_Int_Tables_number 1 _chemical_formula_structural RePb2 _chemical_formula_sum 'Re1 Pb2' _cell_volume 73.91256026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 -0.00000000 0.00000000 9.16340568 1 Pb Pb1 1 -0.00000000 0.00000000 5.26611620 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pb2Re
I4/mmm
139
tetragonal
4/mmm
13,493.395218
false
[CIF] data_Ti2NbCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80907349 _cell_length_b 4.75102579 _cell_length_c 5.57402283 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.92217764 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbCd _chemical_formula_sum 'Ti2 Nb1 Cd1' _cell_volume 73.04324438 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.89131033 2.37551289 2.71729184 1 Nb Nb1 1 -0.18151576 0.00000000 4.25892746 1 Ti Ti2 1 -1.04485279 2.37551289 5.45992407 1 Ti Ti3 1 1.90831629 0.00000000 1.24648636 1 [/CIF]
CdNbTi2
Pm
6
monoclinic
m
6,843.994702
false
[CIF] data_Zr2VFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54506036 _cell_length_b 4.54506036 _cell_length_c 4.54506036 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2VFe _chemical_formula_sum 'Zr2 V1 Fe1' _cell_volume 66.39019850 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.60692150 1.60692150 1.60692150 1 V V1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 4.82076450 4.82076450 4.82076450 1 Zr Zr3 1 3.21384300 3.21384300 3.21384300 1 [/CIF]
FeVZr2
F-43m
216
cubic
-43m
7,234.278516
false
[CIF] data_KSnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.18644343 _cell_length_b 6.18644343 _cell_length_c 6.18644343 _cell_angle_alpha 152.87264547 _cell_angle_beta 130.06047106 _cell_angle_gamma 57.75159561 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSnRu2 _chemical_formula_sum 'K1 Sn1 Ru2' _cell_volume 82.10509981 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.20785299 1 Ru Ru1 1 1.45088115 -0.00000000 0.48937380 1 Ru Ru2 1 -0.00000000 -0.00000000 2.55767359 1 Sn Sn3 1 1.45088115 -0.00000000 4.99692222 1 [/CIF]
KRu2Sn
Imm2
44
orthorhombic
mm2
7,279.794014
false
[CIF] data_MnReB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75552686 _cell_length_b 3.75552686 _cell_length_c 2.69535048 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnReB2 _chemical_formula_sum 'Mn1 Re1 B2' _cell_volume 38.01517464 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 1.87776343 0.00000000 1.34767524 1 B B1 1 0.00000000 1.87776343 1.34767524 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 1.87776343 1.87776343 0.00000000 1 [/CIF]
B2MnRe
P4/mmm
123
tetragonal
4/mmm
11,477.91501
false
[CIF] data_HfSbOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95367296 _cell_length_b 4.04147491 _cell_length_c 6.24507903 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.94977815 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSbOs2 _chemical_formula_sum 'Hf1 Sb1 Os2' _cell_volume 72.93321643 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.36869959 2.02073745 4.70687954 1 Os Os1 1 0.12151208 0.00000000 0.23208691 1 Os Os2 1 1.57370408 2.02073745 1.19986499 1 Sb Sb3 1 1.90382518 0.00000000 3.02578588 1 [/CIF]
HfOs2Sb
Pm
6
monoclinic
m
15,498.364165
false
[CIF] data_AlPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23230681 _cell_length_b 4.23230681 _cell_length_c 8.20051768 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPb _chemical_formula_sum 'Al2 Pb2' _cell_volume 127.21144572 _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 2.11615341 1.22176174 4.27365854 1 Al Al1 1 0.00000000 2.44352348 0.17339970 1 Pb Pb2 1 2.11615341 1.22176174 7.00205581 1 Pb Pb3 1 0.00000000 2.44352348 2.90179697 1 [/CIF]
Al2Pb2
P6_3mc
186
hexagonal
6mm
6,113.720565
false
[CIF] data_CuSnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48987375 _cell_length_b 6.43615252 _cell_length_c 3.08778348 _cell_angle_alpha 77.14952622 _cell_angle_beta 75.21347333 _cell_angle_gamma 27.63700046 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuSnGe _chemical_formula_sum 'Cu1 Sn1 Ge1' _cell_volume 57.84468360 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.10238017 2.26150490 12.00033527 1 Ge Ge1 1 2.10238017 2.26150490 4.43199373 1 Sn Sn2 1 2.10238017 2.26150490 7.90005496 1 [/CIF]
CuGeSn
Fmm2
42
orthorhombic
mm2
7,317.26305
false