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_KCuRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67708521 _cell_length_b 4.67708521 _cell_length_c 4.67708521 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCuRh3 _chemical_formula_sum 'K1 Cu1 Rh3' _cell_volume 102.31182857 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 2.33854261 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 2.33854261 1 Rh Rh3 1 2.33854261 0.00000000 0.00000000 1 Cu Cu4 1 2.33854261 2.33854261 2.33854261 1 [/CIF]
CuKRh3
Pm-3m
221
cubic
m-3m
6,676.458513
false
[CIF] data_HfTlGaTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73862353 _cell_length_b 4.73862353 _cell_length_c 4.73862353 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTlGaTc _chemical_formula_sum 'Hf1 Tl1 Ga1 Tc1' _cell_volume 75.23875862 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 5.02606925 5.02606925 5.02606925 1 Tc Tc2 1 3.35071283 3.35071283 3.35071283 1 Tl Tl3 1 1.67535642 1.67535642 1.67535641 1 [/CIF]
GaHfTcTl
F-43m
216
cubic
-43m
12,171.804311
false
[CIF] data_CaVIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47483693 _cell_length_b 4.74845385 _cell_length_c 5.92921151 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.78350481 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaVIn2 _chemical_formula_sum 'Ca1 V1 In2' _cell_volume 96.10498866 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.08737399 0.00000000 4.59325504 1 In In1 1 1.79692923 2.37422692 5.74339300 1 In In2 1 2.82140308 0.00000000 1.69448983 1 V V3 1 1.20801943 2.37422692 2.53013340 1 [/CIF]
CaIn2V
Pm
6
monoclinic
m
5,540.409422
false
[CIF] data_CdTc2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83092923 _cell_length_b 2.83092923 _cell_length_c 8.06584637 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdTc2Pt _chemical_formula_sum 'Cd1 Tc2 Pt1' _cell_volume 64.64098581 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 4.02663973 1 Pt Pt1 1 1.41546462 1.41546462 6.19696565 1 Tc Tc2 1 0.00000000 0.00000000 0.09593929 1 Tc Tc3 1 1.41546462 1.41546462 1.77922489 1 [/CIF]
CdPtTc2
P4mm
99
tetragonal
4mm
12,980.660302
false
[CIF] data_BSeBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91340033 _cell_length_b 3.11915959 _cell_length_c 6.32403619 _cell_angle_alpha 90.00000000 _cell_angle_beta 110.76871792 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BSeBr2 _chemical_formula_sum 'B1 Se1 Br2' _cell_volume 90.62222529 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Br Br1 1 0.01508421 1.55957980 1.60452853 1 Br Br2 1 2.65583491 1.55957980 4.30856810 1 Se Se3 1 2.45670016 0.00000000 0.00000000 1 [/CIF]
BBr2Se
P2/m
10
monoclinic
2/m
4,573.223383
false
[CIF] data_CaMgCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63849378 _cell_length_b 4.63849378 _cell_length_c 6.92907984 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMgCu _chemical_formula_sum 'Ca2 Mg2 Cu2' _cell_volume 149.08348029 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 2.31924689 0.00000000 4.80994487 1 Ca Ca1 1 0.00000000 2.31924689 2.11913497 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 2.31924689 2.31924689 0.00000000 1 Mg Mg4 1 2.31924689 0.00000000 1.27850489 1 Mg Mg5 1 0.00000000 2.31924689 5.65057495 1 [/CIF]
Ca2Cu2Mg2
P4/nmm
129
tetragonal
4/mmm
2,849.827517
false
[CIF] data_TaRhAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57740949 _cell_length_b 4.57740949 _cell_length_c 4.57740949 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRhAu2 _chemical_formula_sum 'Ta1 Rh1 Au2' _cell_volume 67.81789396 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.23671729 3.23671729 3.23671729 1 Au Au1 1 1.61835865 1.61835865 1.61835865 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 4.85507594 4.85507594 4.85507594 1 [/CIF]
Au2RhTa
F-43m
216
cubic
-43m
16,595.78212
false
[CIF] data_SiGe2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19374526 _cell_length_b 3.19374526 _cell_length_c 7.55919767 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiGe2Cl _chemical_formula_sum 'Si1 Ge2 Cl1' _cell_volume 77.10388265 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.77959883 1 Ge Ge1 1 1.59687263 1.59687263 5.87548609 1 Ge Ge2 1 1.59687263 1.59687263 1.68371158 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ClGe2Si
P4/mmm
123
tetragonal
4/mmm
4,497.196058
false
[CIF] data_TlTe2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31648334 _cell_length_b 4.31648334 _cell_length_c 6.81107959 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlTe2Cl _chemical_formula_sum 'Tl1 Te2 Cl1' _cell_volume 126.90422852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Te Te1 1 0.00000000 2.15824167 3.40553980 1 Te Te2 1 2.15824167 0.00000000 3.40553980 1 Tl Tl3 1 2.15824167 2.15824167 0.00000000 1 [/CIF]
ClTe2Tl
P4/mmm
123
tetragonal
4/mmm
6,477.539205
false
[CIF] data_Li2TePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93628780 _cell_length_b 4.93628780 _cell_length_c 4.93628780 _cell_angle_alpha 130.84198009 _cell_angle_beta 130.84198009 _cell_angle_gamma 72.06426003 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2TePt _chemical_formula_sum 'Li2 Te1 Pt1' _cell_volume 67.31616995 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.05323741 0.00000000 1.99595651 1 Li Li1 1 0.00000000 2.05323741 1.99595651 1 Pt Pt2 1 0.00000000 -0.00000000 3.99191302 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Li2PtTe
I4/mmm
139
tetragonal
4/mmm
8,302.329023
false
[CIF] data_KLiBeGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93580124 _cell_length_b 4.93580124 _cell_length_c 4.93580124 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLiBeGa _chemical_formula_sum 'K1 Li1 Be1 Ga1' _cell_volume 85.02722226 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 5.23520780 5.23520780 5.23520780 1 Ga Ga1 1 3.49013853 3.49013853 3.49013853 1 K K2 1 1.74506926 1.74506926 1.74506926 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BeGaKLi
F-43m
216
cubic
-43m
2,436.783143
false
[CIF] data_NbInGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01131310 _cell_length_b 5.01131310 _cell_length_c 2.98875021 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbInGa2 _chemical_formula_sum 'Nb1 In1 Ga2' _cell_volume 75.05725807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.50565655 1.49437511 1 Ga Ga1 1 2.50565655 0.00000000 1.49437511 1 In In2 1 2.50565655 2.50565655 0.00000000 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga2InNb
P4/mmm
123
tetragonal
4/mmm
7,680.669313
false
[CIF] data_LaMnBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28295255 _cell_length_b 5.28295255 _cell_length_c 5.28295255 _cell_angle_alpha 144.31404306 _cell_angle_beta 144.31404306 _cell_angle_gamma 51.35794567 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMnBe _chemical_formula_sum 'La1 Mn1 Be1' _cell_volume 49.90372331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.57531077 1 La La1 1 0.00000000 -0.00000000 3.29731401 1 Mn Mn2 1 0.00000000 0.00000000 5.64975044 1 [/CIF]
BeLaMn
I4mm
107
tetragonal
4mm
6,749.993536
false
[CIF] data_NbTcTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25635056 _cell_length_b 3.25635056 _cell_length_c 8.51926321 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTcTe2 _chemical_formula_sum 'Nb1 Tc1 Te2' _cell_volume 90.33672483 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 4.49850254 1 Tc Tc1 1 1.62817528 1.62817528 6.29778610 1 Te Te2 1 0.00000000 0.00000000 7.76282173 1 Te Te3 1 1.62817528 1.62817528 2.73904757 1 [/CIF]
NbTcTe2
P4mm
99
tetragonal
4mm
8,216.833782
false
[CIF] data_TlSnIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11802595 _cell_length_b 3.11802595 _cell_length_c 7.50292883 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlSnIr2 _chemical_formula_sum 'Tl1 Sn1 Ir2' _cell_volume 72.94411802 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 1.55901297 1.55901297 5.81015914 1 Ir Ir1 1 1.55901297 1.55901297 1.69276969 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 0.00000000 0.00000000 3.75146441 1 [/CIF]
Ir2SnTl
P4/mmm
123
tetragonal
4/mmm
16,106.531331
false
[CIF] data_Ba3LiHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.39833849 _cell_length_b 6.39833849 _cell_length_c 6.39833849 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3LiHg _chemical_formula_sum 'Ba3 Li1 Hg1' _cell_volume 261.93988665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 3.19916925 3.19916925 3.19916925 1 Ba Ba2 1 0.00000000 3.19916925 0.00000000 1 Ba Ba3 1 0.00000000 0.00000000 3.19916925 1 Ba Ba4 1 3.19916925 0.00000000 0.00000000 1 [/CIF]
Ba3HgLi
Pm-3m
221
cubic
m-3m
3,927.328103
false
[CIF] data_KTiBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81986491 _cell_length_b 3.81986491 _cell_length_c 9.63421835 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTiBi2 _chemical_formula_sum 'K1 Ti1 Bi2' _cell_volume 140.57642430 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.16839534 1 Bi Bi1 1 1.90993245 1.90993245 2.19625177 1 K K2 1 0.00000000 0.00000000 4.63616661 1 Ti Ti3 1 1.90993245 1.90993245 9.08473215 1 [/CIF]
Bi2KTi
P4mm
99
tetragonal
4mm
5,964.399623
false
[CIF] data_Hf2GaAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37982860 _cell_length_b 4.37982860 _cell_length_c 3.98131961 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2GaAg _chemical_formula_sum 'Hf2 Ga1 Ag1' _cell_volume 76.37325023 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.18991430 2.18991430 0.00000000 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 0.00000000 2.18991430 1.99065980 1 Hf Hf3 1 2.18991430 0.00000000 1.99065980 1 [/CIF]
AgGaHf2
P4/mmm
123
tetragonal
4/mmm
11,622.870033
false
[CIF] data_SiSb2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84936964 _cell_length_b 4.84936964 _cell_length_c 4.84936964 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiSb2Rh _chemical_formula_sum 'Si1 Sb2 Rh1' _cell_volume 80.63820854 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.71451108 1.71451108 1.71451108 1 Sb Sb1 1 5.14353324 5.14353324 5.14353324 1 Sb Sb2 1 3.42902216 3.42902216 3.42902216 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
RhSb2Si
F-43m
216
cubic
-43m
7,712.102707
false
[CIF] data_TlZnCuBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09359166 _cell_length_b 5.09359166 _cell_length_c 5.09359166 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlZnCuBi _chemical_formula_sum 'Tl1 Zn1 Cu1 Bi1' _cell_volume 93.44528184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 3.60171320 3.60171320 3.60171320 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 5.40256980 5.40256980 5.40256980 1 Zn Zn3 1 1.80085660 1.80085660 1.80085660 1 [/CIF]
BiCuTlZn
F-43m
216
cubic
-43m
9,636.583191
false
[CIF] data_Hf2BiB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32460024 _cell_length_b 3.32460024 _cell_length_c 7.73532620 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2BiB _chemical_formula_sum 'Hf2 Bi1 B1' _cell_volume 85.49830333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.61886717 1 Bi Bi1 1 1.66230012 1.66230012 5.89051975 1 Hf Hf2 1 0.00000000 0.00000000 0.34522250 1 Hf Hf3 1 1.66230012 1.66230012 2.74837989 1 [/CIF]
BBiHf2
P4mm
99
tetragonal
4mm
11,201.993547
false
[CIF] data_HfCoSi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35228042 _cell_length_b 4.35228042 _cell_length_c 4.35228042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCoSi3 _chemical_formula_sum 'Hf1 Co1 Si3' _cell_volume 82.44239662 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 Si Si1 1 0.00000000 2.17614021 0.00000000 1 Si Si2 1 0.00000000 0.00000000 2.17614021 1 Si Si3 1 2.17614021 0.00000000 0.00000000 1 Hf Hf4 1 2.17614021 2.17614021 2.17614021 1 [/CIF]
CoHfSi3
Pm-3m
221
cubic
m-3m
6,479.211212
false
[CIF] data_SrInSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25171699 _cell_length_b 4.78904739 _cell_length_c 6.15477131 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrInSi2 _chemical_formula_sum 'Sr1 In1 Si2' _cell_volume 95.84595648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62585850 0.00000000 3.07738566 1 Si Si1 1 1.62585850 2.39452370 4.39022638 1 Si Si2 1 1.62585850 2.39452370 1.76454493 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InSi2Sr
Pmmm
47
orthorhombic
mmm
4,480.432251
false
[CIF] data_HfScV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05550263 _cell_length_b 3.05550263 _cell_length_c 7.35410396 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScV _chemical_formula_sum 'Hf1 Sc1 V1' _cell_volume 59.46011178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.52775133 0.88204763 7.17395629 1 Sc Sc1 1 0.00000000 0.00000000 2.61317399 1 V V2 1 0.00000002 1.76409526 4.92107772 1 [/CIF]
HfScV
P3m1
156
trigonal
3m
7,662.801207
false
[CIF] data_NaZrTiNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84743131 _cell_length_b 4.84743131 _cell_length_c 4.84743131 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZrTiNb _chemical_formula_sum 'Na1 Zr1 Ti1 Nb1' _cell_volume 80.54155180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 1.71382578 1.71382578 1.71382578 1 Ti Ti2 1 5.14147733 5.14147733 5.14147733 1 Zr Zr3 1 3.42765155 3.42765155 3.42765155 1 [/CIF]
NaNbTiZr
F-43m
216
cubic
-43m
5,257.114041
false
[CIF] data_NaSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85092074 _cell_length_b 5.85092074 _cell_length_c 5.85092074 _cell_angle_alpha 116.48896395 _cell_angle_beta 116.48896395 _cell_angle_gamma 96.19710632 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSe2 _chemical_formula_sum 'Na2 Se4' _cell_volume 148.20821650 _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 Na Na0 1 0.00000000 -0.00000000 5.86131798 1 Na Na1 1 0.00000000 -0.00000000 1.95377266 1 Se Se2 1 0.82454414 2.25477097 -0.00000000 1 Se Se3 1 2.25477097 0.82454414 3.90754532 1 Se Se4 1 3.90385925 0.82454414 -0.00000000 1 Se Se5 1 -0.82454414 2.25477097 3.90754532 1 [/CIF]
Na2Se4
I4/mcm
140
tetragonal
4/mmm
4,053.860798
false
[CIF] data_BeV2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07275490 _cell_length_b 4.07275490 _cell_length_c 2.49425328 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 105.21552992 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeV2B _chemical_formula_sum 'Be1 V2 B1' _cell_volume 39.92269395 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.47325442 -0.00000000 0.00000000 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 1.23662721 1.61789563 1.24712664 1 V V3 1 1.23662721 -1.61789563 1.24712664 1 [/CIF]
BBeV2
Cmmm
65
orthorhombic
mmm
5,063.468621
false
[CIF] data_Mg2RuCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93018076 _cell_length_b 4.53803720 _cell_length_c 5.52340802 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2RuCl _chemical_formula_sum 'Mg2 Ru1 Cl1' _cell_volume 73.44624385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.61973450 1 Mg Mg1 1 1.46509038 2.26901860 5.17919034 1 Mg Mg2 1 0.00000000 0.00000000 1.71690626 1 Ru Ru3 1 1.46509038 2.26901860 2.29268895 1 [/CIF]
ClMg2Ru
Pmm2
25
orthorhombic
mm2
4,185.6542
false
[CIF] data_NiB12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23801935 _cell_length_b 5.23801935 _cell_length_c 5.23801935 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiB12 _chemical_formula_sum 'Ni1 B12' _cell_volume 101.62166276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 4.96178125 4.96178125 3.70383900 1 B B2 1 4.96178125 3.70383900 2.44589675 1 B B3 1 3.70383900 4.96178125 2.44589675 1 B B4 1 4.96178125 2.44589675 3.70383900 1 B B5 1 4.96178125 3.70383900 4.96178125 1 B B6 1 3.70383900 2.44589675 4.96178125 1 B B7 1 2.44589675 4.96178125 3.70383900 1 B B8 1 2.44589675 3.70383900 4.96178125 1 B B9 1 3.70383900 4.96178125 4.96178125 1 B B10 1 2.44589675 2.44589675 3.70383900 1 B B11 1 2.44589675 3.70383900 2.44589675 1 B B12 1 3.70383900 2.44589675 2.44589675 1 [/CIF]
B12Ni
Fm-3m
225
cubic
m-3m
3,078.947238
false
[CIF] data_LaSeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43047604 _cell_length_b 4.43047604 _cell_length_c 6.27472251 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSeCl _chemical_formula_sum 'La1 Se1 Cl1' _cell_volume 106.66598311 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62715362 1 La La1 1 2.21523802 1.27896827 2.13057186 1 Se Se2 1 -0.00000000 2.55793653 3.51699703 1 [/CIF]
ClLaSe
P3m1
156
trigonal
3m
3,943.574168
false
[CIF] data_MoAsF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20295451 _cell_length_b 4.20295451 _cell_length_c 4.20295451 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoAsF3 _chemical_formula_sum 'Mo1 As1 F3' _cell_volume 74.24446268 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 F F1 1 0.00000000 2.10147725 2.10147725 1 F F2 1 2.10147725 0.00000000 2.10147725 1 F F3 1 2.10147725 2.10147725 0.00000000 1 Mo Mo4 1 2.10147725 2.10147725 2.10147725 1 [/CIF]
AsF3Mo
Pm-3m
221
cubic
m-3m
5,096.654094
false
[CIF] data_Co2GePb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40826666 _cell_length_b 4.40826666 _cell_length_c 3.18168500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2GePb _chemical_formula_sum 'Co2 Ge1 Pb1' _cell_volume 61.82909582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.20413333 0.00000000 1.59084250 1 Co Co1 1 0.00000000 2.20413333 1.59084250 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 2.20413333 2.20413333 0.00000000 1 [/CIF]
Co2GePb
P4/mmm
123
tetragonal
4/mmm
10,681.168613
false
[CIF] data_AgP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44933059 _cell_length_b 5.44933059 _cell_length_c 4.37859643 _cell_angle_alpha 103.82404753 _cell_angle_beta 103.82404753 _cell_angle_gamma 36.48277635 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgP3 _chemical_formula_sum 'Ag1 P3' _cell_volume 74.82278366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.62468834 -0.00000000 2.11888041 1 P P1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 6.97657200 0.00000000 0.10403843 1 P P3 1 2.27280468 -0.00000000 4.13372239 1 [/CIF]
AgP3
C2/m
12
monoclinic
2/m
4,456.11309
false
[CIF] data_InGaIrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46659456 _cell_length_b 4.46659456 _cell_length_c 4.46659456 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InGaIrRh _chemical_formula_sum 'In1 Ga1 Ir1 Rh1' _cell_volume 63.01074279 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.15835930 3.15835930 3.15835930 1 Ir Ir2 1 1.57917965 1.57917965 1.57917965 1 Rh Rh3 1 4.73753895 4.73753895 4.73753895 1 [/CIF]
GaInIrRh
F-43m
216
cubic
-43m
12,640.701337
false
[CIF] data_BaHfBeAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00077211 _cell_length_b 5.00077211 _cell_length_c 5.00077211 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHfBeAg _chemical_formula_sum 'Ba1 Hf1 Be1 Ag1' _cell_volume 88.42930128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.30411981 5.30411981 5.30411981 1 Ba Ba1 1 1.76803993 1.76803993 1.76803993 1 Be Be2 1 0.00000000 0.00000000 0.00000000 1 Hf Hf3 1 3.53607987 3.53607987 3.53607987 1 [/CIF]
AgBaBeHf
F-43m
216
cubic
-43m
8,125.258217
false
[CIF] data_Mg2Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98219517 _cell_length_b 7.85290519 _cell_length_c 8.08285980 _cell_angle_alpha 69.80181269 _cell_angle_beta 86.75108967 _cell_angle_gamma 89.37698565 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Si3 _chemical_formula_sum 'Mg4 Si6' _cell_volume 177.35779752 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.37406852 7.67822637 3.81616536 1 Mg Mg1 1 3.15160110 2.96015524 3.75755988 1 Mg Mg2 1 2.72937504 6.57371307 0.69678272 1 Mg Mg3 1 0.79629458 4.06466854 6.87694252 1 Si Si4 1 2.23654972 3.60337170 0.90855165 1 Si Si5 1 1.28911990 7.03500990 6.66517359 1 Si Si6 1 1.95620426 1.27671789 1.74987135 1 Si Si7 1 1.56946536 9.36166371 5.82385389 1 Si Si8 1 1.39622199 5.16190160 2.60115806 1 Si Si9 1 2.12944764 5.47648001 4.97256717 1 [/CIF]
Mg8Si12
P-1
2
triclinic
-1
2,487.965198
false
[CIF] data_MoP2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94313031 _cell_length_b 2.94313031 _cell_length_c 7.64930380 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.12726419 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoP2Os _chemical_formula_sum 'Mo1 P2 Os1' _cell_volume 57.87940234 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.00000000 0.00000000 0.00000000 1 Os Os1 1 0.00000000 0.00000000 3.82465190 1 P P2 1 1.49093429 0.00000000 5.72456869 1 P P3 1 1.49093429 0.00000000 1.92473511 1 [/CIF]
MoOsP2
Cmmm
65
orthorhombic
mmm
9,987.939332
false
[CIF] data_BaY2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01628235 _cell_length_b 7.01628235 _cell_length_c 3.59375540 _cell_angle_alpha 104.02676259 _cell_angle_beta 104.02676259 _cell_angle_gamma 121.17255192 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaY2Zn _chemical_formula_sum 'Ba1 Y2 Zn1' _cell_volume 131.65143329 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.44578341 -0.00000000 0.00000000 1 Y Y1 1 0.83609191 -3.05592845 1.56280376 1 Y Y2 1 0.83609191 3.05592845 1.56280376 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaY2Zn
C2/m
12
monoclinic
2/m
4,799.538836
false
[CIF] data_GdMnFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38811497 _cell_length_b 4.38811497 _cell_length_c 4.38811497 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdMnFe2 _chemical_formula_sum 'Gd1 Mn1 Fe2' _cell_volume 59.74739778 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.65429878 4.65429878 4.65429878 1 Fe Fe1 1 1.55143293 1.55143293 1.55143293 1 Gd Gd2 1 3.10286585 3.10286585 3.10286585 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Fe2GdMn
Fm-3m
225
cubic
m-3m
9,001.432138
false
[CIF] data_Ti3Zn3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.11355534 _cell_length_b 8.11355534 _cell_length_c 8.11355534 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Zn3N _chemical_formula_sum 'Ti12 Zn12 N4' _cell_volume 377.67532373 _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 N N0 1 4.30286250 1.43428750 4.30286250 1 N N1 1 1.43428750 4.30286250 4.30286250 1 N N2 1 4.30286250 4.30286250 1.43428750 1 N N3 1 1.43428750 1.43428750 1.43428750 1 Ti Ti4 1 5.73715000 5.73715000 9.41889246 1 Ti Ti5 1 9.41889246 5.73715000 5.73715000 1 Ti Ti6 1 5.73715000 2.05540754 5.73715000 1 Ti Ti7 1 2.86857500 4.92398254 2.86857500 1 Ti Ti8 1 2.86857500 2.86857500 0.81316746 1 Ti Ti9 1 0.81316746 2.86857500 2.86857500 1 Ti Ti10 1 5.73715000 5.73715000 2.05540754 1 Ti Ti11 1 2.05540754 5.73715000 5.73715000 1 Ti Ti12 1 5.73715000 9.41889246 5.73715000 1 Ti Ti13 1 4.92398254 2.86857500 2.86857500 1 Ti Ti14 1 2.86857500 2.86857500 4.92398254 1 Ti Ti15 1 2.86857500 0.81316746 2.86857500 1 Zn Zn16 1 4.30286250 4.30286250 7.17143750 1 Zn Zn17 1 7.17143750 4.30286250 4.30286250 1 Zn Zn18 1 7.17143750 7.17143750 7.17143750 1 Zn Zn19 1 6.71437261 4.75992739 6.71437261 1 Zn Zn20 1 9.58294761 9.58294761 9.58294761 1 Zn Zn21 1 7.62850239 7.62850239 9.58294761 1 Zn Zn22 1 9.58294761 7.62850239 7.62850239 1 Zn Zn23 1 4.30286250 7.17143750 4.30286250 1 Zn Zn24 1 4.75992739 4.75992739 4.75992739 1 Zn Zn25 1 4.75992739 6.71437261 6.71437261 1 Zn Zn26 1 6.71437261 6.71437261 4.75992739 1 Zn Zn27 1 7.62850239 9.58294761 7.62850239 1 [/CIF]
N4Ti12Zn12
Fd-3m
227
cubic
m-3m
6,221.342393
false
[CIF] data_CsHoLu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.88483255 _cell_length_b 5.88483255 _cell_length_c 5.88483255 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsHoLu2 _chemical_formula_sum 'Cs1 Ho1 Lu2' _cell_volume 144.10774773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Ho Ho1 1 4.16120500 4.16120500 4.16120500 1 Lu Lu2 1 6.24180750 6.24180750 6.24180750 1 Lu Lu3 1 2.08060250 2.08060250 2.08060250 1 [/CIF]
CsHoLu2
Fm-3m
225
cubic
m-3m
7,464.181247
false
[CIF] data_In2AsOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00393871 _cell_length_b 5.00393871 _cell_length_c 3.12942419 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.85112067 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2AsOs _chemical_formula_sum 'In2 As1 Os1' _cell_volume 75.74133980 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 1.52568003 1.98296523 1.56471209 1 In In2 1 1.52568003 -1.98296523 1.56471209 1 Os Os3 1 3.05136006 -0.00000000 0.00000000 1 [/CIF]
AsIn2Os
Cmmm
65
orthorhombic
mmm
10,847.631447
false
[CIF] data_Sr2ZnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47187780 _cell_length_b 5.47187780 _cell_length_c 3.87752519 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2ZnGe _chemical_formula_sum 'Sr2 Zn1 Ge1' _cell_volume 116.09871364 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.73593890 2.73593890 0.00000000 1 Sr Sr1 1 2.73593890 0.00000000 1.93876260 1 Sr Sr2 1 0.00000000 2.73593890 1.93876260 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GeSr2Zn
P4/mmm
123
tetragonal
4/mmm
4,480.501564
false
[CIF] data_LiCoO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37043559 _cell_length_b 5.37043559 _cell_length_c 5.37043559 _cell_angle_alpha 53.29871943 _cell_angle_beta 53.29871943 _cell_angle_gamma 53.29871943 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoO3 _chemical_formula_sum 'Li2 Co2 O6' _cell_volume 92.33909072 _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 Co Co0 1 -0.00000000 0.00000000 11.54881183 1 Co Co1 1 -0.00000000 0.00000000 2.23329801 1 Li Li2 1 0.00000000 -0.00000000 8.84052724 1 Li Li3 1 -0.00000000 0.00000000 4.94158260 1 O O4 1 -0.85430637 -1.55046236 7.91157784 1 O O5 1 -0.91558661 1.51508220 7.91157784 1 O O6 1 1.76989298 0.03538016 7.91157784 1 O O7 1 -1.76989298 -0.03538016 5.87053200 1 O O8 1 0.91558661 -1.51508220 5.87053200 1 O O9 1 0.85430637 1.55046236 5.87053200 1 [/CIF]
Co2Li2O6
R-3
148
trigonal
-3
4,095.547421
false
[CIF] data_V2SnTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67020566 _cell_length_b 4.67020566 _cell_length_c 4.67020566 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2SnTe _chemical_formula_sum 'V2 Sn1 Te1' _cell_volume 72.02661734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Te Te1 1 3.30233409 3.30233409 3.30233409 1 V V2 1 4.95350114 4.95350114 4.95350114 1 V V3 1 1.65116705 1.65116705 1.65116705 1 [/CIF]
SnTeV2
Fm-3m
225
cubic
m-3m
8,027.429699
false
[CIF] data_NaFeW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19721963 _cell_length_b 4.19721963 _cell_length_c 4.19721963 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaFeW _chemical_formula_sum 'Na1 Fe1 W1' _cell_volume 52.28415423 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.96788246 2.96788246 2.96788246 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 4.45182369 4.45182369 4.45182369 1 [/CIF]
FeNaW
F-43m
216
cubic
-43m
8,342.522177
false
[CIF] data_VReAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47977175 _cell_length_b 4.47977175 _cell_length_c 4.47977175 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VReAg2 _chemical_formula_sum 'V1 Re1 Ag2' _cell_volume 63.57006584 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58383849 1.58383849 1.58383849 1 Ag Ag1 1 3.16767698 3.16767698 3.16767698 1 Re Re2 1 4.75151547 4.75151547 4.75151547 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2ReV
F-43m
216
cubic
-43m
11,829.987262
false
[CIF] data_Sr2BMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09799707 _cell_length_b 3.09799707 _cell_length_c 9.22841082 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2BMo _chemical_formula_sum 'Sr2 B1 Mo1' _cell_volume 88.57046532 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 4.61420541 1 Sr Sr2 1 1.54899854 1.54899854 7.29000472 1 Sr Sr3 1 1.54899854 1.54899854 1.93840610 1 [/CIF]
BMoSr2
P4/mmm
123
tetragonal
4/mmm
5,287.711389
false
[CIF] data_Ir2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09043797 _cell_length_b 5.09043797 _cell_length_c 5.09043797 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ir2Ru _chemical_formula_sum 'Ir4 Ru2' _cell_volume 93.27182018 _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 Ir Ir0 1 4.49935401 2.69961241 2.69961241 1 Ir Ir1 1 2.69961241 4.49935401 2.69961241 1 Ir Ir2 1 2.69961241 2.69961241 4.49935401 1 Ir Ir3 1 4.49935401 4.49935401 4.49935401 1 Ru Ru4 1 1.79974161 1.79974161 1.79974160 1 Ru Ru5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ir4Ru2
Fd-3m
227
cubic
m-3m
17,287.072504
false
[CIF] data_KLaZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08134283 _cell_length_b 6.08134283 _cell_length_c 3.14122711 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaZr _chemical_formula_sum 'K1 La1 Zr1' _cell_volume 100.60717221 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00287890 1 La La1 1 3.04067141 1.75553246 0.80236911 1 Zr Zr2 1 0.00000000 3.51106492 2.33597910 1 [/CIF]
KLaZr
P3m1
156
trigonal
3m
4,443.651684
false
[CIF] data_CdAg2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95337853 _cell_length_b 2.95337853 _cell_length_c 8.41443916 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 92.19489268 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdAg2P _chemical_formula_sum 'Cd1 Ag2 P1' _cell_volume 73.34063377 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.04797292 0.00000000 0.06533551 1 Ag Ag1 1 0.00000000 0.00000000 6.36362215 1 Cd Cd2 1 2.04797292 0.00000000 4.20623206 1 P P3 1 0.00000000 0.00000000 1.98646910 1 [/CIF]
Ag2CdP
Cmm2
35
orthorhombic
mm2
8,131.027624
false
[CIF] data_BeZnCoBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47699309 _cell_length_b 4.47699309 _cell_length_c 4.47699309 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeZnCoBi _chemical_formula_sum 'Be1 Zn1 Co1 Bi1' _cell_volume 63.45184768 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 3.16571217 3.16571217 3.16571217 1 Co Co2 1 1.58285609 1.58285609 1.58285608 1 Zn Zn3 1 4.74856826 4.74856826 4.74856826 1 [/CIF]
BeBiCoZn
F-43m
216
cubic
-43m
8,958.16491
false
[CIF] data_YHfBiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95508754 _cell_length_b 4.95508754 _cell_length_c 4.95508754 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHfBiOs _chemical_formula_sum 'Y1 Hf1 Bi1 Os1' _cell_volume 86.02783553 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.25566400 5.25566400 5.25566400 1 Hf Hf1 1 1.75188800 1.75188800 1.75188800 1 Os Os2 1 3.50377600 3.50377600 3.50377600 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiHfOsY
F-43m
216
cubic
-43m
12,867.064635
false
[CIF] data_Cu2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77757146 _cell_length_b 4.77757146 _cell_length_c 7.59944039 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2Tc _chemical_formula_sum 'Cu8 Tc4' _cell_volume 150.21960907 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.00000000 0.00000000 3.79972019 1 Cu Cu2 1 2.38878573 2.71793514 1.89986010 1 Cu Cu3 1 0.00000000 1.41956311 5.69958029 1 Cu Cu4 1 1.22937772 0.70978156 1.89986010 1 Cu Cu5 1 3.54819374 0.70978156 1.89986010 1 Cu Cu6 1 -1.15940801 3.42771669 5.69958029 1 Cu Cu7 1 1.15940801 3.42771669 5.69958029 1 Tc Tc8 1 -0.00000000 2.75833217 0.52567883 1 Tc Tc9 1 2.38878573 1.37916608 4.32539902 1 Tc Tc10 1 2.38878573 1.37916608 7.07376156 1 Tc Tc11 1 -0.00000000 2.75833217 3.27404137 1 [/CIF]
Cu8Tc4
P6_3/mmc
194
hexagonal
6/mmm
9,992.805472
false
[CIF] data_Na2TaCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82765186 _cell_length_b 3.16274446 _cell_length_c 9.16645304 _cell_angle_alpha 90.00000000 _cell_angle_beta 92.64855181 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2TaCu _chemical_formula_sum 'Na2 Ta1 Cu1' _cell_volume 81.88930504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.12749739 0.00000000 6.63292575 1 Na Na1 1 -0.38002599 1.58137223 8.69763875 1 Na Na2 1 1.27822033 0.00000000 2.47042287 1 Ta Ta3 1 2.57066925 1.58137223 5.09066565 1 [/CIF]
CuNa2Ta
Pm
6
monoclinic
m
5,890.17649
false
[CIF] data_CaNbPbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97230630 _cell_length_b 4.97230630 _cell_length_c 4.97230630 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNbPbW _chemical_formula_sum 'Ca1 Nb1 Pb1 W1' _cell_volume 86.92778683 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 5.27392725 5.27392725 5.27392725 1 Pb Pb2 1 3.51595150 3.51595150 3.51595150 1 W W3 1 1.75797575 1.75797575 1.75797575 1 [/CIF]
CaNbPbW
F-43m
216
cubic
-43m
10,010.18186
false
[CIF] data_YAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.01933300 _cell_length_b 6.01933300 _cell_length_c 4.33056733 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 142.10836335 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAs _chemical_formula_sum 'Y2 As2' _cell_volume 96.36740009 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 1.95432020 -1.34899247 3.24792549 1 As As1 1 1.95432020 1.34899247 1.08264183 1 Y Y2 1 1.95432020 4.23786730 1.08264183 1 Y Y3 1 1.95432020 -4.23786730 3.24792549 1 [/CIF]
As2Y2
Cmcm
63
orthorhombic
mmm
5,645.942798
false
[CIF] data_LaMnNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63607243 _cell_length_b 4.63607243 _cell_length_c 4.63607243 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMnNb _chemical_formula_sum 'La1 Mn1 Nb1' _cell_volume 70.45886419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.91729738 4.91729738 4.91729737 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 3.27819825 3.27819825 3.27819825 1 [/CIF]
LaMnNb
F-43m
216
cubic
-43m
6,757.977274
false
[CIF] data_Y(MgCu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61965985 _cell_length_b 5.61965985 _cell_length_c 5.61965985 _cell_angle_alpha 49.71458215 _cell_angle_beta 49.71458215 _cell_angle_gamma 49.71458215 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(MgCu)2 _chemical_formula_sum 'Y1 Mg2 Cu2' _cell_volume 94.97780234 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.56574811 1 Cu Cu1 1 0.00000000 0.00000000 6.17402506 1 Mg Mg2 1 0.00000000 0.00000000 11.50207523 1 Mg Mg3 1 0.00000000 0.00000000 3.23769794 1 Y Y4 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
Cu4Mg4Y2
R-3m
166
trigonal
-3m
4,624.869523
false
[CIF] data_Li2HgB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06773269 _cell_length_b 3.06773269 _cell_length_c 6.02171332 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2HgB _chemical_formula_sum 'Li2 Hg1 B1' _cell_volume 56.67024672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.69701508 1 Hg Hg1 1 1.53386634 1.53386634 4.42866539 1 Li Li2 1 0.00000000 0.00000000 0.14843475 1 Li Li3 1 1.53386634 1.53386634 1.75845476 1 [/CIF]
BHgLi2
P4mm
99
tetragonal
4mm
6,601.333061
false
[CIF] data_CdFe2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67236470 _cell_length_b 4.67236470 _cell_length_c 4.77846698 _cell_angle_alpha 100.60928404 _cell_angle_beta 100.60928404 _cell_angle_gamma 34.78336945 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdFe2Ru _chemical_formula_sum 'Cd1 Fe2 Ru1' _cell_volume 58.39314242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.99780508 -0.00000000 2.34434550 1 Fe Fe1 1 6.41802390 0.00000000 1.02225945 1 Fe Fe2 1 1.57758626 0.00000000 3.66643154 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdFe2Ru
C2/m
12
monoclinic
2/m
9,246.961654
false
[CIF] data_TiAlMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19827438 _cell_length_b 5.19827438 _cell_length_c 5.19827438 _cell_angle_alpha 143.49554153 _cell_angle_beta 129.96595330 _cell_angle_gamma 63.50351791 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlMo2 _chemical_formula_sum 'Ti1 Al1 Mo2' _cell_volume 63.28136837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 1.62810347 0.00000000 2.26021658 1 Mo Mo2 1 -0.00000000 2.19828536 2.16006363 1 Ti Ti3 1 -0.00000000 -0.00000000 4.42028021 1 [/CIF]
AlMo2Ti
Immm
71
orthorhombic
mmm
7,000.532162
false
[CIF] data_Cr2NiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07975015 _cell_length_b 4.07975015 _cell_length_c 4.07975015 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2NiAs _chemical_formula_sum 'Cr2 Ni1 As1' _cell_volume 48.01596979 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.88481900 2.88481900 2.88481900 1 Cr Cr1 1 4.32722850 4.32722850 4.32722850 1 Cr Cr2 1 1.44240950 1.44240950 1.44240950 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsCr2Ni
Fm-3m
225
cubic
m-3m
8,217.18357
false
[CIF] data_Be2VAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76964277 _cell_length_b 2.76964277 _cell_length_c 6.21683781 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.95085843 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2VAu _chemical_formula_sum 'Be2 V1 Au1' _cell_volume 47.66123119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 0.00000000 3.10841891 1 Be Be1 1 1.92480974 0.00000000 4.66847150 1 Be Be2 1 1.92480974 0.00000000 1.54836631 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuBe2V
Cmmm
65
orthorhombic
mmm
9,265.207446
false
[CIF] data_Ba2SrGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17407139 _cell_length_b 4.17407139 _cell_length_c 10.59456297 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2SrGe _chemical_formula_sum 'Ba2 Sr1 Ge1' _cell_volume 184.58771419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.08703569 2.08703569 8.77733924 1 Ba Ba1 1 2.08703569 2.08703569 1.81722373 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 Sr Sr3 1 0.00000000 0.00000000 5.29728149 1 [/CIF]
Ba2GeSr
P4/mmm
123
tetragonal
4/mmm
3,912.458046
false
[CIF] data_Ca3Cu6(AsO4)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03297900 _cell_length_b 9.48753442 _cell_length_c 14.94476189 _cell_angle_alpha 83.81740626 _cell_angle_beta 89.67488505 _cell_angle_gamma 89.06272041 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Cu6(AsO4)8 _chemical_formula_sum 'Ca3 Cu6 As8 O32' _cell_volume 709.36973811 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.84802491 0.85142643 3.92497981 1 Ca Ca1 1 5.22118895 11.04996559 14.75487883 1 Ca Ca2 1 2.61038288 5.58453353 7.47765477 1 Cu Cu3 1 4.97930614 6.46332767 1.75059647 1 Cu Cu4 1 0.23301905 4.56895657 13.07886814 1 Cu Cu5 1 2.58460249 8.45401947 5.69952693 1 Cu Cu6 1 2.68891221 2.60590117 9.21672164 1 Cu Cu7 1 2.67385801 6.35096836 14.85149861 1 Cu Cu8 1 5.07356345 0.80871291 7.46645204 1 As As9 1 2.61223191 2.47817841 12.46748765 1 As As10 1 5.17296222 7.67381863 13.43323971 1 As As11 1 2.67503345 8.97355561 8.85732816 1 As As12 1 2.61416954 2.12584079 6.05991588 1 As As13 1 2.64317086 8.60528587 2.36286842 1 As As14 1 0.08626478 3.40725263 1.35187459 1 As As15 1 5.14353110 6.45941199 5.01785455 1 As As16 1 5.13237278 4.66563239 9.83758136 1 O O17 1 4.86757309 5.26508782 11.44661344 1 O O18 1 2.25986168 7.95673031 7.46630346 1 O O19 1 4.73765920 8.55158875 12.11458699 1 O O20 1 4.51519856 3.04129226 9.61002046 1 O O21 1 0.54344251 2.55665763 2.69985646 1 O O22 1 2.94579533 9.16345726 4.01589422 1 O O23 1 2.21255710 8.09477123 10.17467340 1 O O24 1 0.95603141 1.57018969 5.97243360 1 O O25 1 0.82472500 5.31526676 6.03398916 1 O O26 1 0.39427488 5.85060820 3.41675650 1 O O27 1 3.20105565 6.98017362 2.17286785 1 O O28 1 4.33146476 9.51712889 8.88616700 1 O O29 1 4.23892640 6.16753659 13.80808523 1 O O30 1 4.46279208 5.84511101 8.82930649 1 O O31 1 0.96050288 8.65937614 2.08638103 1 O O32 1 3.48111777 6.61005262 5.43629263 1 O O33 1 1.62474871 1.00816035 8.48474101 1 O O34 1 3.20204210 2.69639698 4.61321930 1 O O35 1 3.36685998 0.31171198 1.53860647 1 O O36 1 3.48036558 3.98270182 1.44724632 1 O O37 1 1.76375980 4.45878866 9.42767161 1 O O38 1 4.26927582 2.67567365 12.85772577 1 O O39 1 2.98156567 3.16746784 7.39323318 1 O O40 1 4.82841875 8.67619248 14.84797733 1 O O41 1 1.05060363 4.89917796 1.09792637 1 O O42 1 2.31261127 1.89265529 10.84992724 1 O O43 1 0.70132369 8.12027608 5.18960984 1 O O44 1 2.08557367 10.79804354 13.48800528 1 O O45 1 0.56030518 3.98950818 14.85582221 1 O O46 1 1.79160694 7.11122350 13.41025481 1 O O47 1 3.72227562 10.08562767 6.32986587 1 O O48 1 2.02147963 4.11320852 12.65919686 1 [/CIF]
As8Ca3Cu6O32
P1
1
triclinic
1
3,775.496575
true
[CIF] data_IrRuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84606157 _cell_length_b 3.84606157 _cell_length_c 3.83872237 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrRuRh2 _chemical_formula_sum 'Ir1 Ru1 Rh2' _cell_volume 56.78310912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 1.92303078 1.92303078 0.00000000 1 Rh Rh1 1 1.92303078 0.00000000 1.91936119 1 Rh Rh2 1 0.00000000 1.92303078 1.91936119 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrRh2Ru
P4/mmm
123
tetragonal
4/mmm
14,595.391832
false
[CIF] data_Ba2GaTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93023261 _cell_length_b 5.93023261 _cell_length_c 5.93023261 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2GaTe _chemical_formula_sum 'Ba2 Ga1 Te1' _cell_volume 147.46881394 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.28996153 6.28996153 6.28996153 1 Ba Ba1 1 2.09665384 2.09665384 2.09665384 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 4.19330769 4.19330769 4.19330769 1 [/CIF]
Ba2GaTe
Fm-3m
225
cubic
m-3m
5,314.58975
false
[CIF] data_NbReSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23143849 _cell_length_b 4.74029853 _cell_length_c 4.74029853 _cell_angle_alpha 37.70263596 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbReSi2 _chemical_formula_sum 'Nb1 Re1 Si2' _cell_volume 58.14882362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 -0.00000000 8.00175789 1 Re Re1 1 2.11571924 0.00000000 5.51415087 1 Si Si2 1 0.00000000 0.00000000 1.46074007 1 Si Si3 1 2.11571924 0.00000000 3.00421819 1 [/CIF]
NbReSi2
Amm2
38
orthorhombic
mm2
9,574.683338
false
[CIF] data_OsC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46440235 _cell_length_b 4.20140802 _cell_length_c 2.90924668 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsC _chemical_formula_sum 'Os2 C2' _cell_volume 42.34515544 _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 C C0 1 1.73220118 2.10070401 2.27454093 1 C C1 1 0.00000000 0.00000000 0.63470575 1 Os Os2 1 1.73220118 0.00000000 1.73450483 1 Os Os3 1 0.00000000 2.10070401 1.17474185 1 [/CIF]
C2Os2
Pmmn
59
orthorhombic
mmm
15,861.488061
false
[CIF] data_AlPIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28985654 _cell_length_b 4.28985654 _cell_length_c 4.28985654 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPIr2 _chemical_formula_sum 'Al1 P1 Ir2' _cell_volume 55.82301756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 4.55007998 4.55007998 4.55007997 1 Ir Ir2 1 1.51669333 1.51669332 1.51669332 1 P P3 1 3.03338665 3.03338665 3.03338665 1 [/CIF]
AlIr2P
Fm-3m
225
cubic
m-3m
13,159.530752
false
[CIF] data_MgPt2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03267630 _cell_length_b 6.03267630 _cell_length_c 4.42651672 _cell_angle_alpha 110.43217867 _cell_angle_beta 110.43217867 _cell_angle_gamma 27.92873854 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPt2Cl _chemical_formula_sum 'Mg1 Pt2 Cl1' _cell_volume 70.40151129 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.05821138 0.00000000 2.06509510 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 1.94938874 0.00000000 3.18369793 1 Pt Pt3 1 8.16703402 0.00000000 0.94649227 1 [/CIF]
ClMgPt2
C2/m
12
monoclinic
2/m
10,612.267924
false
[CIF] data_ZnCdFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68821934 _cell_length_b 3.91047635 _cell_length_c 5.66449635 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCdFe2 _chemical_formula_sum 'Zn1 Cd1 Fe2' _cell_volume 59.54642136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.34410967 1.95523817 4.27816519 1 Fe Fe1 1 0.00000000 0.00000000 0.22755330 1 Fe Fe2 1 1.34410967 1.95523817 1.32708404 1 Zn Zn3 1 0.00000000 0.00000000 2.66394194 1 [/CIF]
CdFe2Zn
Pmm2
25
orthorhombic
mm2
8,072.60115
false
[CIF] data_LiCoAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71513396 _cell_length_b 4.71513396 _cell_length_c 2.76743872 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 103.15944562 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoAg2 _chemical_formula_sum 'Li1 Co1 Ag2' _cell_volume 59.91136617 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.46505128 1.84709144 1.38371936 1 Ag Ag1 1 1.46505128 -1.84709145 1.38371936 1 Co Co2 1 2.93010256 -0.00000000 0.00000000 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2CoLi
Cmmm
65
orthorhombic
mmm
7,805.286783
false
[CIF] data_KNa2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77897836 _cell_length_b 5.77897836 _cell_length_c 5.77897836 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNa2Mo _chemical_formula_sum 'K1 Na2 Mo1' _cell_volume 136.47031936 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 4.08635479 4.08635479 4.08635479 1 Na Na2 1 2.04317739 2.04317740 2.04317740 1 Na Na3 1 6.12953219 6.12953219 6.12953218 1 [/CIF]
KMoNa2
Fm-3m
225
cubic
m-3m
2,202.826262
false
[CIF] data_Li2BeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08958477 _cell_length_b 4.08958477 _cell_length_c 4.08958477 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2BeP _chemical_formula_sum 'Li2 Be1 P1' _cell_volume 48.36404818 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.89177312 2.89177312 2.89177312 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Li Li2 1 4.33765968 4.33765968 4.33765968 1 P P3 1 1.44588656 1.44588656 1.44588656 1 [/CIF]
BeLi2P
F-43m
216
cubic
-43m
1,849.510717
false
[CIF] data_HfCuBiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76881881 _cell_length_b 4.76881881 _cell_length_c 4.76881881 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCuBiPd _chemical_formula_sum 'Hf1 Cu1 Bi1 Pd1' _cell_volume 76.68624419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.05809618 5.05809618 5.05809618 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 3.37206412 3.37206412 3.37206412 1 Pd Pd3 1 1.68603206 1.68603206 1.68603206 1 [/CIF]
BiCuHfPd
F-43m
216
cubic
-43m
12,070.547059
false
[CIF] data_Hg2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90670464 _cell_length_b 2.90670464 _cell_length_c 16.19759398 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2Os _chemical_formula_sum 'Hg4 Os2' _cell_volume 118.51762719 _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 Hg Hg0 1 -0.00000001 1.67818671 12.94166143 1 Hg Hg1 1 -0.00000001 1.67818671 3.25593255 1 Hg Hg2 1 -0.00000001 1.67818671 8.09879699 1 Hg Hg3 1 0.00000000 0.00000000 0.00000000 1 Os Os4 1 0.00000000 0.00000000 5.72935439 1 Os Os5 1 0.00000000 0.00000000 10.46823959 1 [/CIF]
Hg4Os2
P-6m2
187
hexagonal
-6m2
16,572.377167
false
[CIF] data_BaRu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18733069 _cell_length_b 3.18733069 _cell_length_c 7.81790957 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaRu2Rh _chemical_formula_sum 'Ba1 Ru2 Rh1' _cell_volume 79.42274481 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.90895479 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 1.59366535 1.59366535 1.37083284 1 Ru Ru3 1 1.59366535 1.59366535 6.44707673 1 [/CIF]
BaRhRu2
P4/mmm
123
tetragonal
4/mmm
9,248.963704
false
[CIF] data_GaFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.62114690 _cell_length_b 2.62114690 _cell_length_c 3.71881900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaFe _chemical_formula_sum 'Ga1 Fe1' _cell_volume 25.54981530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.31057345 1.31057345 1.85940950 1 [/CIF]
FeGa
P4/mmm
123
tetragonal
4/mmm
8,160.942342
false
[CIF] data_CdSnS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96501436 _cell_length_b 4.96501436 _cell_length_c 4.96501436 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdSnS3 _chemical_formula_sum 'Cd1 Sn1 S3' _cell_volume 122.39439410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.48250718 0.00000000 1 S S1 1 0.00000000 0.00000000 2.48250718 1 S S2 1 2.48250718 0.00000000 0.00000000 1 Sn Sn3 1 2.48250718 2.48250718 2.48250718 1 Cd Cd4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdS3Sn
Pm-3m
221
cubic
m-3m
4,440.734472
false
[CIF] data_CaAsCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.49146477 _cell_length_b 6.49146477 _cell_length_c 6.49146477 _cell_angle_alpha 149.42149810 _cell_angle_beta 138.55025620 _cell_angle_gamma 52.37653373 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAsCl2 _chemical_formula_sum 'Ca1 As1 Cl2' _cell_volume 91.62280320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.29720529 0.27254014 1 Ca Ca1 1 0.00000000 0.00000000 8.95383099 1 Cl Cl2 1 0.00000000 2.29720529 5.45491505 1 Cl Cl3 1 0.00000000 0.00000000 2.79403746 1 [/CIF]
AsCaCl2
Imm2
44
orthorhombic
mm2
3,369.336378
false
[CIF] data_KCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.01583208 _cell_length_b 9.01583208 _cell_length_c 9.01583208 _cell_angle_alpha 36.48101542 _cell_angle_beta 36.48101542 _cell_angle_gamma 36.48101542 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCr _chemical_formula_sum 'K2 Cr2' _cell_volume 231.90858226 _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 Cr Cr0 1 0.00000000 0.00000000 2.20979955 1 Cr Cr1 1 -0.00000000 -0.00000000 23.00927884 1 K K2 1 -0.00000000 0.00000000 8.40666958 1 K K3 1 -0.00000000 0.00000000 16.81240882 1 [/CIF]
Cr2K2
R-3m
166
trigonal
-3m
1,304.529642
false
[CIF] data_RbV2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23661079 _cell_length_b 5.23661079 _cell_length_c 5.23661079 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbV2Te _chemical_formula_sum 'Rb1 V2 Te1' _cell_volume 101.53970350 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Te Te1 1 3.70284300 3.70284300 3.70284300 1 V V2 1 1.85142150 1.85142150 1.85142150 1 V V3 1 5.55426450 5.55426450 5.55426450 1 [/CIF]
RbTeV2
Fm-3m
225
cubic
m-3m
5,150.577453
false
[CIF] data_Tc2AsPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89120505 _cell_length_b 4.03295526 _cell_length_c 5.35306388 _cell_angle_alpha 90.00000000 _cell_angle_beta 104.46515312 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2AsPd _chemical_formula_sum 'Tc2 As1 Pd1' _cell_volume 60.43861997 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 -0.66857396 0.00000000 2.59168518 1 Tc Tc2 1 0.79744748 2.01647763 3.93755326 1 Tc Tc3 1 0.75660965 2.01647763 1.24581711 1 [/CIF]
AsPdTc2
P2/m
10
monoclinic
2/m
10,417.180762
false
[CIF] data_LaNb2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47429370 _cell_length_b 3.47429370 _cell_length_c 8.00962036 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNb2Br _chemical_formula_sum 'La1 Nb2 Br1' _cell_volume 96.68185835 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.83857932 1 La La1 1 1.73714685 1.73714685 6.19769165 1 Nb Nb2 1 0.00000000 0.00000000 0.36433104 1 Nb Nb3 1 1.73714685 1.73714685 1.61382853 1 [/CIF]
BrLaNb2
P4mm
99
tetragonal
4mm
6,949.504608
false
[CIF] data_Al2BiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06958429 _cell_length_b 3.06958429 _cell_length_c 8.55849589 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2BiW _chemical_formula_sum 'Al2 Bi1 W1' _cell_volume 80.64112418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.53479214 1.53479214 1.61618756 1 Al Al1 1 1.53479214 1.53479214 6.94230833 1 Bi Bi2 1 0.00000000 0.00000000 4.27924794 1 W W3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2BiW
P4/mmm
123
tetragonal
4/mmm
9,200.038141
false
[CIF] data_LaB3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82603894 _cell_length_b 5.82603894 _cell_length_c 7.06824771 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaB3 _chemical_formula_sum 'La4 B12' _cell_volume 207.77302329 _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 B B0 1 -1.45650974 2.52274886 3.53412385 1 B B1 1 -1.45650974 2.52274886 0.00000000 1 B B2 1 1.45650974 2.52274886 3.53412385 1 B B3 1 2.91301947 0.00000000 3.53412385 1 B B4 1 2.91301947 0.00000000 0.00000000 1 B B5 1 1.45650974 2.52274886 0.00000000 1 B B6 1 0.88568450 3.87501534 5.30118578 1 B B7 1 2.02733497 1.17048239 1.76706193 1 B B8 1 -0.88568450 3.87501534 5.30118578 1 B B9 1 0.00000000 2.34096478 5.30118578 1 B B10 1 2.91301947 2.70453295 1.76706193 1 B B11 1 3.79870398 1.17048239 1.76706193 1 La La12 1 0.00000000 0.00000000 3.53412385 1 La La13 1 0.00000000 0.00000000 0.00000000 1 La La14 1 2.91301947 1.68183258 5.30118578 1 La La15 1 -0.00000000 3.36366515 1.76706193 1 [/CIF]
B12La4
P6_3/mmc
194
hexagonal
6/mmm
5,477.404496
false
[CIF] data_Nd(NiGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75540513 _cell_length_b 5.75540513 _cell_length_c 5.75540513 _cell_angle_alpha 137.79050567 _cell_angle_beta 137.79050567 _cell_angle_gamma 61.22400073 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd(NiGe)2 _chemical_formula_sum 'Nd1 Ni2 Ge2' _cell_volume 85.09238043 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.25926432 1 Ge Ge1 1 0.00000000 -0.00000000 3.64734638 1 Nd Nd2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 2.07237235 0.00000000 2.47665268 1 Ni Ni4 1 0.00000000 2.07237235 2.47665267 1 [/CIF]
Ge2NdNi2
I4/mmm
139
tetragonal
4/mmm
7,940.639991
false
[CIF] data_HfZrMn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40605660 _cell_length_b 5.40605660 _cell_length_c 5.40605660 _cell_angle_alpha 146.20807322 _cell_angle_beta 132.34622376 _cell_angle_gamma 59.69042905 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrMn2 _chemical_formula_sum 'Hf1 Zr1 Mn2' _cell_volume 64.35900747 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.57118809 0.00000000 2.43685551 1 Mn Mn1 1 0.00000000 0.00000000 4.84939032 1 Mn Mn2 1 -0.00000000 2.18390972 2.18445182 1 Zr Zr3 1 0.00000000 0.00000000 9.28557250 1 [/CIF]
HfMn2Zr
Imm2
44
orthorhombic
mm2
9,793.897747
false
[CIF] data_TaSiPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85221260 _cell_length_b 4.17715763 _cell_length_c 5.34858707 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.24759130 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSiPt2 _chemical_formula_sum 'Ta1 Si1 Pt2' _cell_volume 63.70871767 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 -0.06758480 2.08857881 3.98682865 1 Pt Pt1 1 2.80334339 2.08857881 1.36049050 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 1.36787929 0.00000000 2.67365957 1 [/CIF]
Pt2SiTa
P2/m
10
monoclinic
2/m
15,617.914417
false
[CIF] data_LaAlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92415092 _cell_length_b 4.92415092 _cell_length_c 4.92415092 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAlIn _chemical_formula_sum 'La1 Al1 In1' _cell_volume 84.42655469 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 1.74095025 1.74095025 1.74095025 1 La La2 1 5.22285076 5.22285076 5.22285076 1 [/CIF]
Al4In4La4
F-43m
216
cubic
-43m
5,521.031087
false
[CIF] data_Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08901710 _cell_length_b 4.08901710 _cell_length_c 4.08901710 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pt _chemical_formula_sum Pt2 _cell_volume 48.34391109 _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 Pt Pt0 1 1.44568586 1.44568586 1.44568586 1 Pt Pt1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pt2
Fd-3m
227
cubic
m-3m
13,401.671316
false
[CIF] data_TlAgRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58028070 _cell_length_b 4.58028070 _cell_length_c 3.24746748 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlAgRh2 _chemical_formula_sum 'Tl1 Ag1 Rh2' _cell_volume 68.12852703 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 2.29014035 1.62373374 1 Rh Rh2 1 2.29014035 0.00000000 1.62373374 1 Tl Tl3 1 2.29014035 2.29014035 0.00000000 1 [/CIF]
AgRh2Tl
P4/mmm
123
tetragonal
4/mmm
12,627.060318
false
[CIF] data_TlGeSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67631292 _cell_length_b 3.67631292 _cell_length_c 7.24493460 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlGeSe2 _chemical_formula_sum 'Tl1 Ge1 Se2' _cell_volume 97.91729569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 1.83815646 1.83815646 1.50461976 1 Se Se2 1 1.83815646 1.83815646 5.74031484 1 Tl Tl3 1 0.00000000 0.00000000 3.62246730 1 [/CIF]
GeSe2Tl
P4/mmm
123
tetragonal
4/mmm
7,376.024188
false
[CIF] data_YbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28409006 _cell_length_b 3.28409006 _cell_length_c 4.18056066 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbRh _chemical_formula_sum 'Yb1 Rh1' _cell_volume 39.04768383 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Yb Yb1 1 1.64204501 0.94803515 2.09028033 1 [/CIF]
RhYb
P-6m2
187
hexagonal
-6m2
11,735.441363
false
[CIF] data_BaMg2Be _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37889896 _cell_length_b 3.37889896 _cell_length_c 8.80029996 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMg2Be _chemical_formula_sum 'Ba1 Mg2 Be1' _cell_volume 100.47265663 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.40014998 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 1.68944948 1.68944948 1.49752073 1 Mg Mg3 1 1.68944948 1.68944948 7.30277923 1 [/CIF]
BaBeMg2
P4/mmm
123
tetragonal
4/mmm
3,221.978832
false
[CIF] data_Y2CoPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43978259 _cell_length_b 3.45638791 _cell_length_c 7.87981547 _cell_angle_alpha 90.00000000 _cell_angle_beta 92.81997821 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2CoPb _chemical_formula_sum 'Y2 Co1 Pb1' _cell_volume 93.57143473 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 -0.19383572 0.00000000 3.93513668 1 Y Y2 1 1.43844409 1.72819396 6.25587102 1 Y Y3 1 1.61366706 1.72819396 1.61440234 1 [/CIF]
CoPbY2
P2/m
10
monoclinic
2/m
7,878.342826
false
[CIF] data_LaFeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72547176 _cell_length_b 8.90785198 _cell_length_c 5.65349211 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaFeO3 _chemical_formula_sum 'La4 Fe4 O12' _cell_volume 288.33745388 _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 Fe Fe0 1 5.62876682 6.68088899 3.01485289 1 Fe Fe1 1 2.76603094 6.68088899 5.46538528 1 Fe Fe2 1 2.95944082 2.22696300 0.18810683 1 Fe Fe3 1 0.09670494 2.22696300 2.63863922 1 La La4 1 0.00000000 4.45392599 0.00000000 1 La La5 1 2.86273588 4.45392599 2.82674606 1 La La6 1 0.00000000 0.00000000 0.00000000 1 La La7 1 2.86273588 0.00000000 2.82674606 1 O O8 1 2.04924390 5.28045613 0.77537723 1 O O9 1 4.91197978 5.28045613 2.05136882 1 O O10 1 1.76540799 6.68088899 3.74878109 1 O O11 1 4.62814387 6.68088899 4.73145707 1 O O12 1 2.04924390 8.08132184 0.77537723 1 O O13 1 4.91197978 8.08132184 2.05136882 1 O O14 1 0.81349198 0.82653014 3.60212329 1 O O15 1 3.67622786 0.82653014 4.87811488 1 O O16 1 1.09732789 2.22696300 0.92203504 1 O O17 1 3.96006377 2.22696300 1.90471102 1 O O18 1 0.81349198 3.62739585 3.60212329 1 O O19 1 3.67622786 3.62739585 4.87811488 1 [/CIF]
Fe4La4O12
Pnma
62
orthorhombic
mmm
5,591.97072
false
[CIF] data_LaTc2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65371430 _cell_length_b 4.65371430 _cell_length_c 4.65371430 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTc2Os _chemical_formula_sum 'La1 Tc2 Os1' _cell_volume 71.26629076 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.29067294 3.29067294 3.29067294 1 Os Os1 1 4.93600941 4.93600941 4.93600941 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 1.64533647 1.64533647 1.64533647 1 [/CIF]
LaOsTc2
F-43m
216
cubic
-43m
12,278.140407
false