Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files
xet
Community
1
cif
stringlengths
674
4.09k
formula
stringlengths
1
20
spacegroup
stringlengths
2
10
spacegroup_number
int64
1
230
crystal_system
stringclasses
7 values
pointgroup
stringlengths
1
5
density
float64
91.6
41.4k
is_longer_than_allowed
bool
2 classes
[CIF] data_BeMo2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92983538 _cell_length_b 4.92983538 _cell_length_c 2.68912998 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 118.48164134 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeMo2Pt _chemical_formula_sum 'Be1 Mo2 Pt1' _cell_volume 57.44479207 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 1.26063474 2.11816413 1.34456499 1 Mo Mo2 1 1.26063474 -2.11816413 1.34456499 1 Pt Pt3 1 2.52126948 -0.00000000 0.00000000 1 [/CIF]
BeMo2Pt
Cmmm
65
orthorhombic
mmm
11,447.518871
false
[CIF] data_YMgCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86323452 _cell_length_b 4.86323452 _cell_length_c 4.86323452 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgCr _chemical_formula_sum 'Y1 Mg1 Cr1' _cell_volume 81.33184837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.15823916 5.15823916 5.15823916 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 1.71941305 1.71941305 1.71941305 1 [/CIF]
CrMgY
F-43m
216
cubic
-43m
3,373.00332
false
[CIF] data_CaLaPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93076338 _cell_length_b 4.93076338 _cell_length_c 4.93076338 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLaPdRh _chemical_formula_sum 'Ca1 La1 Pd1 Rh1' _cell_volume 84.76713149 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.22986433 5.22986433 5.22986433 1 Pd Pd2 1 3.48657622 3.48657622 3.48657622 1 Rh Rh3 1 1.74328811 1.74328811 1.74328811 1 [/CIF]
CaLaPdRh
F-43m
216
cubic
-43m
7,606.748079
false
[CIF] data_Nb2FeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71318503 _cell_length_b 2.71318503 _cell_length_c 8.24030062 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2FeRu _chemical_formula_sum 'Nb2 Fe1 Ru1' _cell_volume 60.65992655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 5.96310368 1 Nb Nb1 1 1.35659251 1.35659251 8.01239121 1 Nb Nb2 1 0.00000000 0.00000000 2.19476345 1 Ru Ru3 1 1.35659251 1.35659251 4.43049322 1 [/CIF]
FeNb2Ru
P4mm
99
tetragonal
4mm
9,382.023141
false
[CIF] data_Li2BeCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04406358 _cell_length_b 4.04406358 _cell_length_c 4.04406358 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2BeCu _chemical_formula_sum 'Li2 Be1 Cu1' _cell_volume 46.76693696 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.85958478 2.85958478 2.85958478 1 Cu Cu1 1 4.28937717 4.28937717 4.28937717 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Li Li3 1 1.42979239 1.42979239 1.42979239 1 [/CIF]
BeCuLi2
F-43m
216
cubic
-43m
3,069.204623
false
[CIF] data_CuTeAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56880068 _cell_length_b 4.56880068 _cell_length_c 4.56880068 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuTeAu _chemical_formula_sum 'Cu1 Te1 Au1' _cell_volume 67.43597430 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.23062994 3.23062994 3.23062994 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 1.61531497 1.61531497 1.61531497 1 [/CIF]
AuCuTe
F-43m
216
cubic
-43m
9,556.85878
false
[CIF] data_Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47548134 _cell_length_b 2.47548134 _cell_length_c 2.47548134 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn _chemical_formula_sum Mn1 _cell_volume 10.72664657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mn
Fm-3m
225
cubic
m-3m
8,504.686841
false
[CIF] data_NaCa2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36366948 _cell_length_b 5.36366948 _cell_length_c 5.36366948 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCa2P _chemical_formula_sum 'Na1 Ca2 P1' _cell_volume 109.11162542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 3.79268706 3.79268706 3.79268706 1 Ca Ca1 1 1.89634353 1.89634353 1.89634353 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 5.68903059 5.68903059 5.68903059 1 [/CIF]
Ca2NaP
F-43m
216
cubic
-43m
2,041.127336
false
[CIF] data_Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43867043 _cell_length_b 3.43867043 _cell_length_c 3.43867043 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi _chemical_formula_sum Bi1 _cell_volume 31.30039170 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 [/CIF]
Bi
Im-3m
229
cubic
m-3m
11,086.765996
false
[CIF] data_Ni2SbCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26581002 _cell_length_b 3.26581002 _cell_length_c 6.42301752 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2SbCl _chemical_formula_sum 'Ni2 Sb1 Cl1' _cell_volume 68.50479026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 1.63290501 1.63290501 1.90097219 1 Ni Ni2 1 1.63290501 1.63290501 4.52204533 1 Sb Sb3 1 0.00000000 0.00000000 3.21150876 1 [/CIF]
ClNi2Sb
P4/mmm
123
tetragonal
4/mmm
6,656.23081
false
[CIF] data_HfSi2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35987912 _cell_length_b 3.35987912 _cell_length_c 5.95713382 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSi2Au _chemical_formula_sum 'Hf1 Si2 Au1' _cell_volume 67.24881900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.97856691 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 1.67993956 1.67993956 1.61792240 1 Si Si3 1 1.67993956 1.67993956 4.33921142 1 [/CIF]
AuHfSi2
P4/mmm
123
tetragonal
4/mmm
10,657.948365
false
[CIF] data_TlZn2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18841231 _cell_length_b 3.49593985 _cell_length_c 7.14423849 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlZn2P _chemical_formula_sum 'Tl1 Zn2 P1' _cell_volume 79.63323756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.00000000 0.00000000 1 Tl Tl1 1 0.00000000 0.00000000 3.57211924 1 Zn Zn2 1 1.59420615 1.74796993 5.82463241 1 Zn Zn3 1 1.59420615 1.74796993 1.31960608 1 [/CIF]
PTlZn2
Pmmm
47
orthorhombic
mmm
7,634.396177
false
[CIF] data_ScRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21479500 _cell_length_b 3.21479500 _cell_length_c 3.21479500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRu _chemical_formula_sum 'Sc1 Ru1' _cell_volume 33.22460700 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.00000000 0.00000000 1 Ru Ru1 1 1.60739750 1.60739750 1.60739750 1 [/CIF]
RuSc
Pm-3m
221
cubic
m-3m
7,298.257331
false
[CIF] data_TaSi2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81493319 _cell_length_b 2.81493319 _cell_length_c 7.80111110 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSi2Ir _chemical_formula_sum 'Ta1 Si2 Ir1' _cell_volume 61.81482520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.40746659 1.40746659 5.98567608 1 Si Si1 1 0.00000000 0.00000000 7.56516228 1 Si Si2 1 1.40746659 1.40746659 2.00263041 1 Ta Ta3 1 0.00000000 0.00000000 3.94930906 1 [/CIF]
IrSi2Ta
P4mm
99
tetragonal
4mm
11,533.677324
false
[CIF] data_FeOsBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24193163 _cell_length_b 4.24193163 _cell_length_c 4.24193163 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeOsBr _chemical_formula_sum 'Fe1 Os1 Br1' _cell_volume 53.97293000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.99949862 2.99949862 2.99949862 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 4.49924793 4.49924793 4.49924793 1 [/CIF]
BrFeOs
F-43m
216
cubic
-43m
10,029.11764
false
[CIF] data_CaCrMoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57140325 _cell_length_b 4.57140325 _cell_length_c 4.57140325 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCrMoW _chemical_formula_sum 'Ca1 Cr1 Mo1 W1' _cell_volume 67.55128289 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 4.84870536 4.84870536 4.84870536 1 Mo Mo2 1 3.23247024 3.23247024 3.23247024 1 W W3 1 1.61623512 1.61623512 1.61623512 1 [/CIF]
CaCrMoW
F-43m
216
cubic
-43m
9,141.372961
false
[CIF] data_TiMnRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32603925 _cell_length_b 4.32603925 _cell_length_c 4.32603925 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnRuRh _chemical_formula_sum 'Ti1 Mn1 Ru1 Rh1' _cell_volume 57.24747931 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 3.05897169 3.05897169 3.05897169 1 Rh Rh1 1 1.52948584 1.52948584 1.52948584 1 Ru Ru2 1 4.58845753 4.58845753 4.58845753 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
MnRhRuTi
F-43m
216
cubic
-43m
8,898.576601
false
[CIF] data_BaCr2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77400853 _cell_length_b 4.77400853 _cell_length_c 3.03208197 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCr2Pt _chemical_formula_sum 'Ba1 Cr2 Pt1' _cell_volume 69.10465755 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 0.00000000 2.38700426 1.51604099 1 Cr Cr2 1 2.38700426 0.00000000 1.51604099 1 Pt Pt3 1 2.38700426 2.38700426 0.00000000 1 [/CIF]
BaCr2Pt
P4/mmm
123
tetragonal
4/mmm
10,486.488636
false
[CIF] data_BSbS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28587002 _cell_length_b 4.28587002 _cell_length_c 4.28587002 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BSbS3 _chemical_formula_sum 'B1 Sb1 S3' _cell_volume 78.72578275 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.14293501 2.14293501 2.14293501 1 S S1 1 0.00000000 2.14293501 0.00000000 1 S S2 1 0.00000000 0.00000000 2.14293501 1 S S3 1 2.14293501 0.00000000 0.00000000 1 B B4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BS3Sb
Pm-3m
221
cubic
m-3m
4,825.291878
false
[CIF] data_Li2YTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85593367 _cell_length_b 4.85593367 _cell_length_c 4.85593367 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2YTl _chemical_formula_sum 'Li2 Y1 Tl1' _cell_volume 80.96610377 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.15049544 5.15049545 5.15049545 1 Li Li1 1 1.71683181 1.71683181 1.71683182 1 Tl Tl2 1 3.43366363 3.43366363 3.43366363 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Li2TlY
Fm-3m
225
cubic
m-3m
6,299.793012
false
[CIF] data_AlReNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14989547 _cell_length_b 4.14989547 _cell_length_c 4.14989547 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlReNi2 _chemical_formula_sum 'Al1 Re1 Ni2' _cell_volume 50.53548939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 2.93441923 2.93441923 2.93441923 1 Ni Ni2 1 1.46720962 1.46720962 1.46720961 1 Re Re3 1 4.40162885 4.40162885 4.40162885 1 [/CIF]
AlNi2Re
F-43m
216
cubic
-43m
10,862.332013
false
[CIF] data_MgSc2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31463796 _cell_length_b 3.31463796 _cell_length_c 8.38500600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.49129948 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Se _chemical_formula_sum 'Mg1 Sc2 Se1' _cell_volume 89.19370775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 2.02947762 0.00000000 2.42109804 1 Sc Sc2 1 2.02947762 0.00000000 5.96390796 1 Se Se3 1 0.00000000 0.00000000 4.19250300 1 [/CIF]
MgSc2Se
Cmmm
65
orthorhombic
mmm
3,596.415836
false
[CIF] data_ZrCr4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95230619 _cell_length_b 4.95230619 _cell_length_c 4.95230619 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCr4Au _chemical_formula_sum 'Zr1 Cr4 Au1' _cell_volume 85.88305157 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 1.75090465 1.75090465 1.75090464 1 Cr Cr1 1 2.61733280 2.61733280 4.38628578 1 Cr Cr2 1 2.61733280 4.38628578 2.61733280 1 Cr Cr3 1 4.38628578 2.61733280 2.61733280 1 Cr Cr4 1 4.38628578 4.38628578 4.38628578 1 Zr Zr5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuCr4Zr
F-43m
216
cubic
-43m
9,593.48678
false
[CIF] data_NaTi2Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70890042 _cell_length_b 5.70890042 _cell_length_c 5.16849513 _cell_angle_alpha 101.64436366 _cell_angle_beta 101.64436366 _cell_angle_gamma 30.86529009 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTi2Tl _chemical_formula_sum 'Na1 Ti2 Tl1' _cell_volume 84.50243018 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 8.10765054 0.00000000 1.44223179 1 Ti Ti2 1 1.81625906 0.00000000 3.61169368 1 Tl Tl3 1 4.96195480 -0.00000000 2.52696273 1 [/CIF]
NaTi2Tl
C2/m
12
monoclinic
2/m
6,349.307471
false
[CIF] data_Cr2IrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26252892 _cell_length_b 4.26252892 _cell_length_c 3.02025328 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2IrRu _chemical_formula_sum 'Cr2 Ir1 Ru1' _cell_volume 54.87544332 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.13126446 1.51012664 1 Cr Cr1 1 2.13126446 0.00000000 1.51012664 1 Ir Ir2 1 2.13126446 2.13126446 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr2IrRu
P4/mmm
123
tetragonal
4/mmm
12,021.727608
false
[CIF] data_LiYHfRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78303787 _cell_length_b 4.78303787 _cell_length_c 4.78303787 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYHfRh _chemical_formula_sum 'Li1 Y1 Hf1 Rh1' _cell_volume 77.37425127 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.07317777 5.07317777 5.07317777 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 3.38211851 3.38211851 3.38211851 1 Y Y3 1 1.69105926 1.69105926 1.69105926 1 [/CIF]
HfLiRhY
F-43m
216
cubic
-43m
8,096.048097
false
[CIF] data_HfAlCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19085616 _cell_length_b 3.19085616 _cell_length_c 8.35318833 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlCl2 _chemical_formula_sum 'Hf1 Al1 Cl2' _cell_volume 85.04851352 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 6.12951513 1 Cl Cl1 1 1.59542808 1.59542808 7.73083687 1 Cl Cl2 1 0.00000000 0.00000000 2.71030130 1 Hf Hf3 1 1.59542808 1.59542808 4.31231744 1 [/CIF]
AlCl2Hf
P4mm
99
tetragonal
4mm
5,396.318422
false
[CIF] data_ZnCd2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71339500 _cell_length_b 4.71339500 _cell_length_c 4.71339500 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCd2Mo _chemical_formula_sum 'Zn1 Cd2 Mo1' _cell_volume 74.04342741 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.99931035 4.99931036 4.99931036 1 Cd Cd1 1 1.66643679 1.66643679 1.66643678 1 Mo Mo2 1 3.33287357 3.33287357 3.33287357 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd2MoZn
Fm-3m
225
cubic
m-3m
8,660.283694
false
[CIF] data_Y _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93243539 _cell_length_b 4.93243539 _cell_length_c 4.93243539 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y _chemical_formula_sum Y2 _cell_volume 84.85339375 _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 Y Y0 1 0.00000000 0.00000000 0.00000000 1 Y Y1 1 1.74387926 1.74387926 1.74387926 1 [/CIF]
Y2
Fd-3m
227
cubic
m-3m
3,479.687273
false
[CIF] data_LiAl(SiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87689070 _cell_length_b 7.43329478 _cell_length_c 8.53512783 _cell_angle_alpha 65.34036411 _cell_angle_beta 89.67430938 _cell_angle_gamma 89.23104948 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl(SiO3)2 _chemical_formula_sum 'Li2 Al2 Si4 O12' _cell_volume 281.16724609 _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 3.25703050 3.84269563 6.95881587 1 Al Al1 1 0.58223260 1.84401461 2.93554088 1 Li Li2 1 3.20775676 7.35157361 2.38767095 1 Li Li3 1 0.67467004 3.47943725 5.43801071 1 O O4 1 1.44800316 7.97212156 2.04677089 1 O O5 1 4.03773750 8.62375074 3.52702488 1 O O6 1 4.12439283 7.24358894 0.70466172 1 O O7 1 2.77942940 7.74842340 5.64425097 1 O O8 1 1.31837261 5.56295526 1.23488017 1 O O9 1 4.83907922 7.66749786 7.28327155 1 O O10 1 2.34740659 3.30162453 0.34576602 1 O O11 1 3.76600135 5.39194426 6.38334000 1 O O12 1 0.27826377 3.26830364 2.01914362 1 O O13 1 1.52130657 3.63067622 7.16107925 1 O O14 1 1.60891571 2.29876015 4.28470372 1 O O15 1 3.80362072 2.78902546 5.66180743 1 Si Si16 1 3.12261625 9.09594037 4.79021934 1 Si Si17 1 0.86650908 7.07362626 0.82025924 1 Si Si18 1 3.46064077 6.89768885 6.85906065 1 Si Si19 1 0.95522000 4.03108140 0.78486514 1 [/CIF]
Al2Li2O12Si4
P1
1
triclinic
1
2,198.048437
false
[CIF] data_TeIr2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98551248 _cell_length_b 5.98551248 _cell_length_c 5.98551248 _cell_angle_alpha 151.44369936 _cell_angle_beta 135.24055018 _cell_angle_gamma 53.95524105 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeIr2W _chemical_formula_sum 'Te1 Ir2 W1' _cell_volume 71.78081451 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 0.00000000 0.00000000 10.17521424 1 Ir Ir1 1 1.47620372 0.00000000 3.07439411 1 Te Te2 1 0.00000000 0.00000000 5.48964984 1 W W3 1 -0.00000000 2.27894309 2.59750831 1 [/CIF]
Ir2TeW
Imm2
44
orthorhombic
mm2
16,097.977856
false
[CIF] data_LiTa2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51531794 _cell_length_b 3.51531794 _cell_length_c 6.34357017 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTa2Pb _chemical_formula_sum 'Li1 Ta2 Pb1' _cell_volume 78.39041602 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.17117946 1 Pb Pb1 1 1.75765897 1.75765897 4.64582564 1 Ta Ta2 1 0.00000000 0.00000000 0.25911759 1 Ta Ta3 1 1.75765897 1.75765897 1.43923256 1 [/CIF]
LiPbTa2
P4mm
99
tetragonal
4mm
12,202.149093
false
[CIF] data_SrGaTcAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83212871 _cell_length_b 4.83212871 _cell_length_c 4.83212871 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrGaTcAg _chemical_formula_sum 'Sr1 Ga1 Tc1 Ag1' _cell_volume 79.78118526 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70841549 1.70841549 1.70841549 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 3.41683098 3.41683098 3.41683098 1 Tc Tc3 1 5.12524647 5.12524647 5.12524647 1 [/CIF]
AgGaSrTc
F-43m
216
cubic
-43m
7,578.618512
false
[CIF] data_InFeCuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36709504 _cell_length_b 4.36709504 _cell_length_c 4.36709504 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InFeCuRh _chemical_formula_sum 'In1 Fe1 Cu1 Rh1' _cell_volume 58.89289912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 3.08800252 3.08800252 3.08800252 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 In In2 1 4.63200378 4.63200378 4.63200378 1 Rh Rh3 1 1.54400126 1.54400126 1.54400126 1 [/CIF]
CuFeInRh
F-43m
216
cubic
-43m
9,505.251151
false
[CIF] data_BeTlBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31220744 _cell_length_b 4.31220744 _cell_length_c 5.27617530 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeTlBi _chemical_formula_sum 'Be1 Tl1 Bi1' _cell_volume 84.96677556 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.76740239 1 Bi Bi1 1 2.15610372 1.24482706 0.92475546 1 Tl Tl2 1 -0.00000000 2.48965413 3.58401751 1 [/CIF]
BeBiTl
P3m1
156
trigonal
3m
8,254.657756
false
[CIF] data_Tl2ReCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30090995 _cell_length_b 4.88719045 _cell_length_c 6.43626806 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2ReCl _chemical_formula_sum 'Tl2 Re1 Cl1' _cell_volume 103.83100645 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 1.65045497 0.00000000 3.21813403 1 Tl Tl2 1 1.65045497 2.44359523 0.00000000 1 Tl Tl3 1 0.00000000 2.44359523 3.21813403 1 [/CIF]
ClReTl2
Pmmm
47
orthorhombic
mmm
10,082.229131
false
[CIF] data_TiVBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77366773 _cell_length_b 5.77366773 _cell_length_c 5.77366773 _cell_angle_alpha 144.30289712 _cell_angle_beta 129.56361487 _cell_angle_gamma 63.31740551 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiVBi2 _chemical_formula_sum 'Ti1 V1 Bi2' _cell_volume 85.57609590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 -0.00000000 -0.00000000 9.61537727 1 Bi Bi1 1 1.76964078 -0.00000000 2.59109282 1 Ti Ti2 1 -0.00000000 0.00000000 5.14404442 1 V V3 1 0.00000000 2.45996681 2.30742987 1 [/CIF]
Bi2TiV
Imm2
44
orthorhombic
mm2
10,027.515301
false
[CIF] data_KSiAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00648245 _cell_length_b 5.00648245 _cell_length_c 5.00648245 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSiAg2 _chemical_formula_sum 'K1 Si1 Ag2' _cell_volume 88.73257736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.31017654 5.31017654 5.31017654 1 Ag Ag1 1 3.54011769 3.54011769 3.54011769 1 K K2 1 1.77005885 1.77005884 1.77005884 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2KSi
F-43m
216
cubic
-43m
5,294.561015
false
[CIF] data_BeGaCuSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53756586 _cell_length_b 4.53756586 _cell_length_c 4.53756586 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeGaCuSn _chemical_formula_sum 'Be1 Ga1 Cu1 Sn1' _cell_volume 66.06232088 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 3.20854359 3.20854359 3.20854359 1 Ga Ga2 1 1.60427180 1.60427180 1.60427180 1 Sn Sn3 1 4.81281539 4.81281539 4.81281539 1 [/CIF]
BeCuGaSn
F-43m
216
cubic
-43m
6,560.260796
false
[CIF] data_CoHg2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89461339 _cell_length_b 4.89461339 _cell_length_c 4.89461339 _cell_angle_alpha 129.82835186 _cell_angle_beta 129.82835186 _cell_angle_gamma 73.68132180 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoHg2Ru _chemical_formula_sum 'Co1 Hg2 Ru1' _cell_volume 67.47649404 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 2.07519546 -0.00000000 1.95859439 1 Hg Hg2 1 0.00000000 2.07519546 1.95859438 1 Ru Ru3 1 0.00000000 -0.00000000 3.91718877 1 [/CIF]
CoHg2Ru
I4/mmm
139
tetragonal
4/mmm
13,810.240619
false
[CIF] data_Al2VFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72817869 _cell_length_b 3.72817869 _cell_length_c 3.78201821 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2VFe _chemical_formula_sum 'Al2 V1 Fe1' _cell_volume 52.56746752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.86408935 1.89100910 1 Al Al1 1 1.86408935 0.00000000 1.89100910 1 Fe Fe2 1 1.86408935 1.86408935 0.00000000 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2FeV
P4/mmm
123
tetragonal
4/mmm
5,077.873549
false
[CIF] data_Mn4BeIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60096077 _cell_length_b 4.60096077 _cell_length_c 4.60096077 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4BeIr _chemical_formula_sum 'Mn4 Be1 Ir1' _cell_volume 68.87008085 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 4.88005584 4.88005584 4.88005584 1 Mn Mn2 1 4.08133059 2.42541053 4.08133059 1 Mn Mn3 1 2.42541053 4.08133059 4.08133059 1 Mn Mn4 1 2.42541053 2.42541053 2.42541053 1 Mn Mn5 1 4.08133059 4.08133059 2.42541053 1 [/CIF]
BeIrMn4
F-43m
216
cubic
-43m
10,150.358317
false
[CIF] data_CdSiHgGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94307774 _cell_length_b 4.94307774 _cell_length_c 4.94307774 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdSiHgGe _chemical_formula_sum 'Cd1 Si1 Hg1 Ge1' _cell_volume 85.40382545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.74764190 1.74764190 1.74764190 1 Ge Ge1 1 5.24292569 5.24292569 5.24292569 1 Hg Hg2 1 3.49528379 3.49528379 3.49528379 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdGeHgSi
F-43m
216
cubic
-43m
8,044.241725
false
[CIF] data_CaMgHgS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10965726 _cell_length_b 5.10965726 _cell_length_c 5.10965726 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMgHgS _chemical_formula_sum 'Ca1 Mg1 Hg1 S1' _cell_volume 94.33227596 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 3.61307330 3.61307330 3.61307330 1 Hg Hg1 1 1.80653665 1.80653665 1.80653665 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 S S3 1 5.41960995 5.41960995 5.41960995 1 [/CIF]
CaHgMgS
F-43m
216
cubic
-43m
5,228.785145
false
[CIF] data_Y2HfAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58140227 _cell_length_b 3.58140227 _cell_length_c 7.79488688 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2HfAs _chemical_formula_sum 'Y2 Hf1 As1' _cell_volume 99.98066617 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.21574196 1 Hf Hf1 1 1.79070114 1.79070114 5.44236702 1 Y Y2 1 0.00000000 0.00000000 7.50717090 1 Y Y3 1 1.79070114 1.79070114 2.32193732 1 [/CIF]
AsHfY2
P4mm
99
tetragonal
4mm
7,162.016052
false
[CIF] data_Li2V5(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25619184 _cell_length_b 8.10788988 _cell_length_c 8.27308730 _cell_angle_alpha 109.82605831 _cell_angle_beta 92.42737352 _cell_angle_gamma 100.87901756 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2V5(PO4)4 _chemical_formula_sum 'Li2 V5 P4 O16' _cell_volume 323.54600959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.10445387 -0.29731975 2.32499983 1 Li Li1 1 0.27109872 5.33485241 5.40595568 1 V V2 1 -0.17654821 -0.27107644 5.98441670 1 V V3 1 3.55210080 5.30860911 1.74653881 1 V V4 1 0.00000000 0.00000000 0.00000000 1 V V5 1 2.53990389 1.27275259 5.26537599 1 V V6 1 0.83564870 3.76478008 2.46557952 1 P P7 1 0.31176161 0.38056385 3.33551302 1 P P8 1 3.06379098 4.65696881 4.39544249 1 P P9 1 2.74047898 2.22433032 0.31010409 1 P P10 1 0.63507361 2.81320234 7.42085142 1 O O11 1 0.96044329 -1.14040437 7.58145429 1 O O12 1 2.41510930 6.17793703 0.14950122 1 O O13 1 3.13692125 -0.13208938 6.79422656 1 O O14 1 0.23863134 5.16962205 0.93672896 1 O O15 1 0.29416381 -0.54938428 2.08903561 1 O O16 1 3.08138878 5.58691694 5.64191991 1 O O17 1 4.16209666 0.35212078 4.02714750 1 O O18 1 -0.78654407 4.68541189 3.70380801 1 O O19 1 1.31693354 -0.25282391 4.37975638 1 O O20 1 2.05861905 5.29035657 3.35119913 1 O O21 1 3.51427069 1.01869534 0.87314185 1 O O22 1 -0.13871810 4.01883732 6.85781366 1 O O23 1 0.75193290 1.67610112 6.36678976 1 O O24 1 2.62361969 3.36143154 1.36416575 1 O O25 1 0.77029185 1.77012204 2.96403288 1 O O26 1 2.60526074 3.26741063 4.76692263 1 [/CIF]
Li2O16P4V5
P-1
2
triclinic
-1
3,328.175755
false
[CIF] data_Pm2IrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95667711 _cell_length_b 4.95667711 _cell_length_c 4.95667711 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pm2IrRu _chemical_formula_sum 'Pm2 Ir1 Ru1' _cell_volume 86.11065445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pm Pm0 1 1.75245000 1.75245000 1.75245000 1 Pm Pm1 1 5.25735000 5.25735000 5.25735000 1 Ir Ir2 1 3.50490000 3.50490000 3.50490000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrPm2Ru
Fm-3m
225
cubic
m-3m
11,247.979205
false
[CIF] data_Ba4CaHf _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42524105 _cell_length_b 7.42524105 _cell_length_c 7.42524105 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4CaHf _chemical_formula_sum 'Ba4 Ca1 Hf1' _cell_volume 289.47873991 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.95310883 3.95310883 6.54776777 1 Ba Ba1 1 3.95310883 6.54776777 3.95310883 1 Ba Ba2 1 6.54776777 3.95310883 3.95310883 1 Ba Ba3 1 6.54776777 6.54776777 6.54776777 1 Ca Ca4 1 0.00000000 0.00000000 0.00000000 1 Hf Hf5 1 2.62521915 2.62521915 2.62521915 1 [/CIF]
Ba4CaHf
F-43m
216
cubic
-43m
4,404.772857
false
[CIF] data_NaBeAlOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28412087 _cell_length_b 4.28412087 _cell_length_c 4.28412087 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaBeAlOs _chemical_formula_sum 'Na1 Be1 Al1 Os1' _cell_volume 55.59940560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 4.54399638 4.54399638 4.54399638 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 3.02933092 3.02933092 3.02933092 1 Os Os3 1 1.51466546 1.51466546 1.51466546 1 [/CIF]
AlBeNaOs
F-43m
216
cubic
-43m
7,443.042446
false
[CIF] data_YCr2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12599182 _cell_length_b 5.12599182 _cell_length_c 5.47543874 _cell_angle_alpha 101.71711798 _cell_angle_beta 101.71711798 _cell_angle_gamma 37.84665773 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCr2In _chemical_formula_sum 'Y1 Cr2 In1' _cell_volume 86.21422290 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.48362098 0.00000000 3.91262961 1 Cr Cr1 1 7.03879567 -0.00000000 1.43514295 1 In In2 1 4.26120832 0.00000000 2.67388628 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr2InY
C2/m
12
monoclinic
2/m
5,926.800767
false
[CIF] data_Tl2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65754516 _cell_length_b 5.65754516 _cell_length_c 3.38140177 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2Pb _chemical_formula_sum 'Tl2 Pb1' _cell_volume 93.73104646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Tl Tl1 1 0.00000000 3.26638522 1.60333882 1 Tl Tl2 1 2.82877258 1.63319261 1.77806295 1 [/CIF]
PbTl2
P-3m1
164
trigonal
-3m
10,912.463282
false
[CIF] data_ScSbCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.78577252 _cell_length_b 6.78577252 _cell_length_c 6.78577252 _cell_angle_alpha 152.66420957 _cell_angle_beta 128.46625609 _cell_angle_gamma 59.31057706 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSbCl2 _chemical_formula_sum 'Sc1 Sb1 Cl2' _cell_volume 111.56780001 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.60343541 -0.00000000 1.93049294 1 Cl Cl1 1 -0.00000000 2.94984635 3.96646476 1 Sb Sb2 1 -0.00000000 -0.00000000 5.89695770 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cl2SbSc
Immm
71
orthorhombic
mmm
3,536.687717
false
[CIF] data_Ag5C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.51585357 _cell_length_b 7.51585357 _cell_length_c 4.69237941 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 157.03246588 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag5C _chemical_formula_sum 'Ag5 C1' _cell_volume 103.43024421 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.49633351 -4.82724220 2.34618970 1 Ag Ag1 1 1.49633351 4.82724220 2.34618970 1 Ag Ag2 1 1.49633351 0.00000000 2.34618970 1 Ag Ag3 1 1.49633351 1.82098913 0.00000000 1 Ag Ag4 1 1.49633351 -1.82098913 0.00000000 1 C C5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CAg5
Cmmm
65
orthorhombic
mmm
8,851.772944
false
[CIF] data_In2SeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34246585 _cell_length_b 5.34246585 _cell_length_c 3.78156335 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2SeBr _chemical_formula_sum 'In2 Se1 Br1' _cell_volume 107.93315938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.67123292 2.67123292 0.00000000 1 In In1 1 2.67123292 0.00000000 1.89078168 1 In In2 1 0.00000000 2.67123292 1.89078168 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BrIn2Se
P4/mmm
123
tetragonal
4/mmm
5,977.027181
false
[CIF] data_Al3AgSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87206841 _cell_length_b 4.87206841 _cell_length_c 4.87206841 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3AgSe _chemical_formula_sum 'Al3 Ag1 Se1' _cell_volume 115.64853433 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Se Se0 1 0.00000000 0.00000000 0.00000000 1 Ag Ag1 1 2.43603421 2.43603421 2.43603421 1 Al Al2 1 2.43603421 0.00000000 2.43603421 1 Al Al3 1 2.43603421 2.43603421 0.00000000 1 Al Al4 1 0.00000000 2.43603421 2.43603421 1 [/CIF]
AgAl3Se
Pm-3m
221
cubic
m-3m
3,844.815018
false
[CIF] data_NaCoIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46415250 _cell_length_b 4.46415250 _cell_length_c 2.60906424 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCoIr _chemical_formula_sum 'Na1 Co1 Ir1' _cell_volume 45.02911880 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000002 2.57737966 0.09330027 1 Ir Ir1 1 2.23207623 1.28868984 0.72449185 1 Na Na2 1 0.00000000 0.00000000 1.79127213 1 [/CIF]
CoIrNa
P3m1
156
trigonal
3m
10,109.460999
false
[CIF] data_GdPaNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73579039 _cell_length_b 4.73579039 _cell_length_c 4.73579039 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdPaNi2 _chemical_formula_sum 'Gd1 Pa1 Ni2' _cell_volume 75.10388765 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 5.02306425 5.02306425 5.02306425 1 Ni Ni2 1 1.67435475 1.67435475 1.67435475 1 Pa Pa3 1 3.34870950 3.34870950 3.34870950 1 [/CIF]
GdNi2Pa
Fm-3m
225
cubic
m-3m
11,180.369836
false
[CIF] data_SrLaCdGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60045260 _cell_length_b 5.60045260 _cell_length_c 5.60045260 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLaCdGa _chemical_formula_sum 'Sr1 La1 Cd1 Ga1' _cell_volume 124.20937584 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.98005900 1.98005900 1.98005900 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 La La2 1 3.96011801 3.96011801 3.96011801 1 Sr Sr3 1 5.94017701 5.94017701 5.94017701 1 [/CIF]
CdGaLaSr
F-43m
216
cubic
-43m
5,463.315553
false
[CIF] data_SrBi2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95136383 _cell_length_b 5.95136383 _cell_length_c 3.85698314 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 103.49287061 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBi2Pb _chemical_formula_sum 'Sr1 Bi2 Pb1' _cell_volume 132.83888734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.84237206 2.33673877 1.92849157 1 Bi Bi1 1 1.84237206 -2.33673877 1.92849157 1 Pb Pb2 1 3.68474411 -0.00000000 0.00000000 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2PbSr
Cmmm
65
orthorhombic
mmm
8,910.04425
false
[CIF] data_ZrReSnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66143888 _cell_length_b 4.66143888 _cell_length_c 4.66143888 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrReSnRh _chemical_formula_sum 'Zr1 Re1 Sn1 Rh1' _cell_volume 71.62175917 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.29613504 3.29613504 3.29613504 1 Rh Rh1 1 1.64806752 1.64806752 1.64806752 1 Sn Sn2 1 4.94420256 4.94420256 4.94420256 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ReRhSnZr
F-43m
216
cubic
-43m
11,570.313532
false
[CIF] data_CrMo2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79840067 _cell_length_b 2.79840067 _cell_length_c 8.48000121 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.32777091 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrMo2Se _chemical_formula_sum 'Cr1 Mo2 Se1' _cell_volume 61.85938303 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 1.57842850 0.00000000 1.94406080 1 Mo Mo2 1 1.57842850 0.00000000 6.53594041 1 Se Se3 1 0.00000000 0.00000000 4.24000060 1 [/CIF]
CrMo2Se
Cmmm
65
orthorhombic
mmm
8,667.211852
false
[CIF] data_SiAsPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47236212 _cell_length_b 4.47236212 _cell_length_c 4.47236212 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiAsPt2 _chemical_formula_sum 'Si1 As1 Pt2' _cell_volume 63.25514888 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.16243758 3.16243758 3.16243758 1 Pt Pt1 1 1.58121879 1.58121879 1.58121879 1 Pt Pt2 1 4.74365637 4.74365637 4.74365637 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsPt2Si
Fm-3m
225
cubic
m-3m
12,946.559051
false
[CIF] data_AlSn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18101136 _cell_length_b 3.18101136 _cell_length_c 7.97604435 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.60974128 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSn2Rh _chemical_formula_sum 'Al1 Sn2 Rh1' _cell_volume 80.67641159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 0.00000000 3.98802218 1 Sn Sn2 1 2.21749624 0.00000000 5.71854942 1 Sn Sn3 1 2.21749624 0.00000000 2.25749493 1 [/CIF]
AlRhSn2
Cmmm
65
orthorhombic
mmm
7,560.173723
false
[CIF] data_AlIr2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65761005 _cell_length_b 4.65761005 _cell_length_c 2.82139083 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.18362312 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlIr2W _chemical_formula_sum 'Al1 Ir2 W1' _cell_volume 59.33954670 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.43081307 1.83741852 1.41069541 1 Ir Ir2 1 1.43081307 -1.83741852 1.41069541 1 W W3 1 2.86162614 -0.00000000 0.00000000 1 [/CIF]
AlIr2W
Cmmm
65
orthorhombic
mmm
16,657.44232
false
[CIF] data_CaScHgPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89685707 _cell_length_b 4.89685707 _cell_length_c 4.89685707 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScHgPd _chemical_formula_sum 'Ca1 Sc1 Hg1 Pd1' _cell_volume 83.03042976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 5.19390126 5.19390126 5.19390126 1 Pd Pd2 1 3.46260084 3.46260084 3.46260084 1 Sc Sc3 1 1.73130042 1.73130042 1.73130042 1 [/CIF]
CaHgPdSc
F-43m
216
cubic
-43m
7,840.549948
false
[CIF] data_Cu2HgCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78688074 _cell_length_b 4.78688074 _cell_length_c 3.04335142 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 102.03349426 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2HgCl _chemical_formula_sum 'Cu2 Hg1 Cl1' _cell_volume 68.20365843 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 1.50569709 1.86049270 1.52167571 1 Cu Cu2 1 1.50569709 -1.86049270 1.52167571 1 Hg Hg3 1 3.01139417 -0.00000000 0.00000000 1 [/CIF]
ClCu2Hg
Cmmm
65
orthorhombic
mmm
8,841.165823
false
[CIF] data_In2PtSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96565635 _cell_length_b 4.96565635 _cell_length_c 4.96565635 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2PtSe _chemical_formula_sum 'In2 Pt1 Se1' _cell_volume 86.57948240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.26687392 5.26687392 5.26687392 1 In In1 1 3.51124928 3.51124928 3.51124928 1 Pt Pt2 1 1.75562464 1.75562464 1.75562464 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
In2PtSe
F-43m
216
cubic
-43m
9,660.260074
false
[CIF] data_Y2MnSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.31640916 _cell_length_b 9.31640916 _cell_length_c 9.31640916 _cell_angle_alpha 21.71805735 _cell_angle_beta 21.71805735 _cell_angle_gamma 21.71805735 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MnSn _chemical_formula_sum 'Y2 Mn1 Sn1' _cell_volume 97.03752205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 -0.00000000 -0.00000000 13.63994843 1 Y Y2 1 -0.00000000 0.00000000 20.09637574 1 Y Y3 1 -0.00000000 0.00000000 7.18352113 1 [/CIF]
MnSnY2
R-3m
166
trigonal
-3m
6,014.298642
false
[CIF] data_Na2SrHf _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33319799 _cell_length_b 3.33319799 _cell_length_c 11.72750988 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2SrHf _chemical_formula_sum 'Na2 Sr1 Hf1' _cell_volume 130.29508395 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 5.86375494 1 Na Na1 1 1.66659899 1.66659899 8.45850508 1 Na Na2 1 1.66659899 1.66659899 3.26900480 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfNa2Sr
P4/mmm
123
tetragonal
4/mmm
3,977.409242
false
[CIF] data_Be4RePb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64025745 _cell_length_b 4.64025745 _cell_length_c 4.64025745 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4RePb _chemical_formula_sum 'Be4 Re1 Pb1' _cell_volume 70.64984810 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 4.13098601 4.13098601 2.43132901 1 Be Be1 1 4.13098601 2.43132901 4.13098601 1 Be Be2 1 2.43132901 4.13098601 4.13098601 1 Be Be3 1 2.43132901 2.43132901 2.43132901 1 Pb Pb4 1 4.92173626 4.92173626 4.92173626 1 Re Re5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be4PbRe
F-43m
216
cubic
-43m
10,093.836475
false
[CIF] data_Zn2AsPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40591286 _cell_length_b 5.40591286 _cell_length_c 5.40591286 _cell_angle_alpha 131.79460918 _cell_angle_beta 131.79460918 _cell_angle_gamma 70.55361343 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2AsPb _chemical_formula_sum 'Zn2 As1 Pb1' _cell_volume 86.03394036 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.41323286 1 Pb Pb1 1 -0.00000000 2.20763103 2.20661643 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 2.20763103 -0.00000000 2.20661643 1 [/CIF]
AsPbZn2
I-4m2
119
tetragonal
-42m
7,969.018085
false
[CIF] data_YCo4Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93286975 _cell_length_b 4.93286975 _cell_length_c 3.99851000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.63713900 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCo4Ge _chemical_formula_sum 'Y1 Co4 Ge1' _cell_volume 84.56769569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.47995000 0.00000000 1.99925500 1 Co Co1 1 2.47995000 2.83511992 1.99925500 1 Co Co2 1 2.47995000 -2.83511992 1.99925500 1 Co Co3 1 1.23997500 2.13207950 0.00000000 1 Co Co4 1 1.23997500 -2.13207950 0.00000000 1 Ge Ge5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Co4GeY
Cmmm
65
orthorhombic
mmm
7,800.811883
false
[CIF] data_LuZr2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10727955 _cell_length_b 5.10727955 _cell_length_c 5.10727955 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuZr2Pb _chemical_formula_sum 'Lu1 Zr2 Pb1' _cell_volume 94.20064807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 3.61139200 3.61139200 3.61139200 1 Zr Zr2 1 5.41708800 5.41708800 5.41708800 1 Zr Zr3 1 1.80569600 1.80569600 1.80569600 1 [/CIF]
LuPbZr2
Fm-3m
225
cubic
m-3m
9,952.850136
false
[CIF] data_B2SbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04752677 _cell_length_b 3.07037556 _cell_length_c 5.93385459 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.35917730 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2SbW _chemical_formula_sum 'B2 Sb1 W1' _cell_volume 54.43577869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.57743586 1.53518778 3.78861134 1 B B1 1 2.45623742 1.53518778 2.02900945 1 Sb Sb2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 0.93940078 0.00000000 2.90881040 1 [/CIF]
B2SbW
P2/m
10
monoclinic
2/m
9,981.760665
false
[CIF] data_Rb2HfBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05990008 _cell_length_b 6.05990008 _cell_length_c 6.05990008 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2HfBe _chemical_formula_sum 'Rb2 Hf1 Be1' _cell_volume 157.35530583 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 4.28499644 4.28499644 4.28499644 1 Rb Rb2 1 6.42749466 6.42749466 6.42749466 1 Rb Rb3 1 2.14249822 2.14249822 2.14249822 1 [/CIF]
BeHfRb2
Fm-3m
225
cubic
m-3m
3,782.522215
false
[CIF] data_TiV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92903675 _cell_length_b 4.92903675 _cell_length_c 4.92903675 _cell_angle_alpha 107.18020271 _cell_angle_beta 107.18020271 _cell_angle_gamma 114.15735829 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiV2 _chemical_formula_sum 'Ti2 V4' _cell_volume 91.71944750 _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 Ti Ti0 1 0.00000000 0.00000000 1.33943333 1 Ti Ti1 1 0.00000000 -0.00000000 4.01829999 1 V V2 1 2.01010842 0.91556045 0.00000000 1 V V3 1 2.01010842 -0.91556045 2.67886666 1 V V4 1 0.91556045 3.84122932 0.00000000 1 V V5 1 0.91556045 2.01010842 2.67886666 1 [/CIF]
Ti2V4
I4/mcm
140
tetragonal
4/mmm
5,422.311887
false
[CIF] data_TiAgSn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27742126 _cell_length_b 5.27742126 _cell_length_c 5.27742126 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAgSn3 _chemical_formula_sum 'Ti1 Ag1 Sn3' _cell_volume 146.98238388 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.63871063 0.00000000 1 Sn Sn1 1 0.00000000 0.00000000 2.63871063 1 Sn Sn2 1 2.63871063 0.00000000 0.00000000 1 Ag Ag3 1 2.63871063 2.63871063 2.63871063 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgSn3Ti
Pm-3m
221
cubic
m-3m
5,782.816546
false
[CIF] data_LaAg2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99054257 _cell_length_b 4.99054257 _cell_length_c 4.99054257 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAg2W _chemical_formula_sum 'La1 Ag2 W1' _cell_volume 87.88773954 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag1 1 1.76442325 1.76442325 1.76442325 1 La La2 1 3.52884649 3.52884649 3.52884649 1 W W3 1 5.29326974 5.29326974 5.29326974 1 [/CIF]
Ag2LaW
F-43m
216
cubic
-43m
10,174.003637
false
[CIF] data_VSb2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56508736 _cell_length_b 3.56508736 _cell_length_c 6.33367695 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSb2Au _chemical_formula_sum 'V1 Sb2 Au1' _cell_volume 80.50007067 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.16683847 1 Sb Sb1 1 1.78254368 1.78254368 4.85421545 1 Sb Sb2 1 1.78254368 1.78254368 1.47946149 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuSb2V
P4/mmm
123
tetragonal
4/mmm
10,137.090455
false
[CIF] data_ThN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44546346 _cell_length_b 4.44546346 _cell_length_c 4.44546346 _cell_angle_alpha 132.48438905 _cell_angle_beta 132.48438905 _cell_angle_gamma 69.46505458 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThN3 _chemical_formula_sum 'Th1 N3' _cell_volume 46.87281622 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 N N1 1 -0.00000000 1.79095000 1.82668700 1 N N2 1 1.79095000 -0.00000000 1.82668700 1 Th Th3 1 0.00000000 0.00000000 3.65337400 1 [/CIF]
N3Th
I4/mmm
139
tetragonal
4/mmm
9,708.916977
false
[CIF] data_NaLaAlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01895161 _cell_length_b 5.01895161 _cell_length_c 5.01895161 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLaAlTc _chemical_formula_sum 'Na1 La1 Al1 Tc1' _cell_volume 89.39722302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.32340208 5.32340208 5.32340208 1 La La1 1 3.54893472 3.54893472 3.54893472 1 Na Na2 1 -0.00000000 -0.00000000 0.00000000 1 Tc Tc3 1 1.77446736 1.77446736 1.77446736 1 [/CIF]
AlLaNaTc
F-43m
216
cubic
-43m
5,345.522616
false
[CIF] data_SrMnIr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92056851 _cell_length_b 4.92056851 _cell_length_c 4.92056851 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMnIr3 _chemical_formula_sum 'Sr1 Mn1 Ir3' _cell_volume 119.13677751 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 2.46028426 2.46028426 2.46028426 1 Ir Ir1 1 2.46028426 0.00000000 2.46028426 1 Ir Ir2 1 2.46028426 2.46028426 0.00000000 1 Ir Ir3 1 0.00000000 2.46028426 2.46028426 1 Mn Mn4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ir3MnSr
Pm-3m
221
cubic
m-3m
10,024.400032
false
[CIF] data_KNa2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93794931 _cell_length_b 3.93794931 _cell_length_c 8.72250698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNa2As _chemical_formula_sum 'K1 Na2 As1' _cell_volume 135.26379523 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96897466 1.96897466 3.75849040 1 K K1 1 0.00000000 0.00000000 5.94059064 1 Na Na2 1 1.96897466 1.96897466 0.65969044 1 Na Na3 1 0.00000000 0.00000000 2.72498899 1 [/CIF]
AsKNa2
P4mm
99
tetragonal
4mm
1,964.20127
false
[CIF] data_IrPt2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88859473 _cell_length_b 2.88859473 _cell_length_c 7.73234116 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrPt2Se _chemical_formula_sum 'Ir1 Pt2 Se1' _cell_volume 64.51849624 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 0.00000000 0.00000000 3.86617058 1 Pt Pt1 1 1.44429737 1.44429737 5.74192543 1 Pt Pt2 1 1.44429737 1.44429737 1.99041573 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrPt2Se
P4/mmm
123
tetragonal
4/mmm
17,021.3082
false
[CIF] data_GaAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92979153 _cell_length_b 3.92979153 _cell_length_c 3.92979153 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaAs _chemical_formula_sum 'Ga1 As1' _cell_volume 42.91346053 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 As As1 1 4.16817335 4.16817335 4.16817335 1 [/CIF]
AsGa
F-43m
216
cubic
-43m
5,597.031936
false
[CIF] data_Fe3(O2F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59450900 _cell_length_b 4.65097400 _cell_length_c 7.71425823 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.21273165 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3(O2F)2 _chemical_formula_sum 'Fe6 O8 F4' _cell_volume 200.40887894 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 4.29558991 4.60076674 0.01410261 1 Fe Fe1 1 2.13427572 0.14260351 5.05906199 1 Fe Fe2 1 0.38785581 4.61146398 2.45442364 1 Fe Fe3 1 0.86658609 2.27527974 7.68803139 1 Fe Fe4 1 3.02790028 2.46809051 2.64307201 1 Fe Fe5 1 4.77432019 2.28597698 5.24771036 1 O O6 1 1.50155337 3.19542843 1.72198920 1 O O7 1 4.95685506 3.23710116 6.91898872 1 O O8 1 3.21955831 3.23595702 4.40517392 1 O O9 1 4.28133880 3.75755445 1.79709271 1 O O10 1 0.20532094 0.91161416 0.78314528 1 O O11 1 1.94261769 0.91047002 3.29696008 1 O O12 1 3.66062263 0.86994143 5.98014480 1 O O13 1 0.88083720 1.43206745 5.90504129 1 F F14 1 0.43250175 3.72219775 4.33003961 1 F F15 1 2.13615881 3.72825332 6.93694239 1 F F16 1 4.72967425 1.39671075 3.37209439 1 F F17 1 3.02601719 1.40276632 0.76519161 1 [/CIF]
F4Fe6O8
P2_1
4
monoclinic
2
4,466.50978
false
[CIF] data_NaCoN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.39360097 _cell_length_b 10.39360097 _cell_length_c 6.35797453 _cell_angle_alpha 107.49434532 _cell_angle_beta 107.49434532 _cell_angle_gamma 19.21396836 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCoN _chemical_formula_sum 'Na4 Co4 N4' _cell_volume 215.27257108 _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 Na Na0 1 4.65023139 -0.00000000 5.07975845 1 Na Na1 1 13.90697761 -0.00000000 0.97550255 1 Na Na2 1 9.46731336 -0.00000000 4.87877829 1 Na Na3 1 9.08989564 -0.00000000 1.17648271 1 Co Co4 1 6.98881354 -0.00000000 3.22749044 1 Co Co5 1 11.56839546 -0.00000000 2.82777056 1 Co Co6 1 1.94386703 0.00000000 4.22662668 1 Co Co7 1 16.61334197 -0.00000000 1.82863432 1 N N8 1 7.00694489 -0.00000000 4.85856582 1 N N9 1 11.55026411 0.00000000 1.19669518 1 N N10 1 12.29779294 0.00000000 4.54935998 1 N N11 1 6.25941606 0.00000000 1.50590102 1 [/CIF]
Co4N4Na4
C2/m
12
monoclinic
2/m
2,959.874626
false
[CIF] data_Li2CaMg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72181607 _cell_length_b 3.72181607 _cell_length_c 7.41033790 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CaMg _chemical_formula_sum 'Li2 Ca1 Mg1' _cell_volume 102.64736967 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.70516895 1 Li Li1 1 1.86090804 1.86090804 5.93067208 1 Li Li2 1 1.86090804 1.86090804 1.47966582 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CaLi2Mg
P4/mmm
123
tetragonal
4/mmm
1,266.102487
false
[CIF] data_YMgAu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58701682 _cell_length_b 5.58701682 _cell_length_c 5.58701682 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgAu4 _chemical_formula_sum 'Y1 Mg1 Au4' _cell_volume 123.31756443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.96014082 2.96014082 4.94109414 1 Au Au1 1 2.96014082 4.94109414 2.96014082 1 Au Au2 1 4.94109414 2.96014082 2.96014082 1 Au Au3 1 4.94109414 4.94109414 4.94109414 1 Mg Mg4 1 0.00000000 0.00000000 0.00000000 1 Y Y5 1 1.97530874 1.97530874 1.97530874 1 [/CIF]
Au4MgY
F-43m
216
cubic
-43m
12,133.500825
false
[CIF] data_GaSb2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79670674 _cell_length_b 4.79670674 _cell_length_c 6.08888232 _cell_angle_alpha 100.05144450 _cell_angle_beta 100.05144450 _cell_angle_gamma 43.00949329 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaSb2Mo _chemical_formula_sum 'Ga1 Sb2 Mo1' _cell_volume 93.86532845 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.01179234 -0.00000000 3.45878360 1 Mo Mo1 1 1.47293864 -0.00000000 4.03979679 1 Sb Sb2 1 7.60571433 -0.00000000 5.51396101 1 Sb Sb3 1 6.36797744 -0.00000000 1.93942788 1 [/CIF]
GaMoSb2
Cm
8
monoclinic
m
7,239.068769
false
[CIF] data_CrCuB3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83969208 _cell_length_b 3.83969208 _cell_length_c 3.83969208 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCuB3 _chemical_formula_sum 'Cr1 Cu1 B3' _cell_volume 56.60948370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.00000000 1.91984604 0.00000000 1 B B2 1 0.00000000 0.00000000 1.91984604 1 B B3 1 1.91984604 0.00000000 0.00000000 1 Cu Cu4 1 1.91984604 1.91984604 1.91984604 1 [/CIF]
B3CrCu
Pm-3m
221
cubic
m-3m
4,340.587802
false
[CIF] data_LaYAlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36276592 _cell_length_b 5.36276592 _cell_length_c 5.36276592 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaYAlIn _chemical_formula_sum 'La1 Y1 Al1 In1' _cell_volume 109.05649240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.79204815 3.79204815 3.79204815 1 La La2 1 1.89602407 1.89602407 1.89602408 1 Y Y3 1 5.68807222 5.68807222 5.68807222 1 [/CIF]
AlInLaY
F-43m
216
cubic
-43m
5,627.847152
false
[CIF] data_SrTaCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64820423 _cell_length_b 6.64820423 _cell_length_c 6.64820423 _cell_angle_alpha 152.18032593 _cell_angle_beta 140.95880452 _cell_angle_gamma 48.61510739 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTaCr2 _chemical_formula_sum 'Sr1 Ta1 Cr2' _cell_volume 86.04359793 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.88494341 1 Cr Cr1 1 0.00000000 2.22146896 3.38550640 1 Sr Sr2 1 0.00000000 0.00000000 6.59119713 1 Ta Ta3 1 1.59819306 0.00000000 3.37369046 1 [/CIF]
Cr2SrTa
Imm2
44
orthorhombic
mm2
7,189.966277
false
[CIF] data_MnInOsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42833667 _cell_length_b 4.42833667 _cell_length_c 4.42833667 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnInOsRh _chemical_formula_sum 'Mn1 In1 Os1 Rh1' _cell_volume 61.40544690 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.13130689 3.13130689 3.13130689 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 4.69696034 4.69696034 4.69696034 1 Rh Rh3 1 1.56565345 1.56565345 1.56565345 1 [/CIF]
InMnOsRh
F-43m
216
cubic
-43m
12,517.610942
false
[CIF] data_ZrGa2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32821563 _cell_length_b 5.32821563 _cell_length_c 5.32821563 _cell_angle_alpha 147.19305288 _cell_angle_beta 126.97511626 _cell_angle_gamma 63.77041926 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGa2Co _chemical_formula_sum 'Zr1 Ga2 Co1' _cell_volume 64.76628305 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.00000000 2.37847357 2.52819207 1 Ga Ga2 1 1.50468604 -0.00000000 1.99603882 1 Zr Zr3 1 0.00000000 0.00000000 4.52423089 1 [/CIF]
CoGa2Zr
Immm
71
orthorhombic
mmm
7,425.11993
false
[CIF] data_Ba2TbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61172118 _cell_length_b 5.61172118 _cell_length_c 5.61172118 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2TbRu _chemical_formula_sum 'Ba2 Tb1 Ru1' _cell_volume 124.96064424 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.98404305 1.98404305 1.98404305 1 Ba Ba1 1 5.95212915 5.95212915 5.95212915 1 Ru Ru2 1 -0.00000000 0.00000000 0.00000000 1 Tb Tb3 1 3.96808610 3.96808610 3.96808610 1 [/CIF]
Ba2RuTb
Fm-3m
225
cubic
m-3m
7,104.685944
false
[CIF] data_FeOsPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70038939 _cell_length_b 3.70028103 _cell_length_c 5.59029966 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeOsPd2 _chemical_formula_sum 'Fe1 Os1 Pd2' _cell_volume 55.85939021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 2.93153805 1 Os Os1 1 1.35019469 1.85014052 4.05178530 1 Pd Pd2 1 0.00000000 0.00000000 5.53802527 1 Pd Pd3 1 1.35019469 1.85014052 1.45440053 1 [/CIF]
FeOsPd2
Pmm2
25
orthorhombic
mm2
13,642.223498
false
[CIF] data_BeCo2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.62061482 _cell_length_b 2.62061482 _cell_length_c 6.17895821 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCo2Tc _chemical_formula_sum 'Be1 Co2 Tc1' _cell_volume 42.43474956 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 1.31030741 1.31030741 1.32127555 1 Co Co2 1 1.31030741 1.31030741 4.85768266 1 Tc Tc3 1 0.00000000 0.00000000 3.08947911 1 [/CIF]
BeCo2Tc
P4/mmm
123
tetragonal
4/mmm
8,835.316303
false
[CIF] data_BaTcTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03763424 _cell_length_b 5.03763424 _cell_length_c 5.03763424 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTcTe _chemical_formula_sum 'Ba1 Tc1 Te1' _cell_volume 90.39926465 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 5.34321799 5.34321799 5.34321799 1 Tc Tc1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 1.78107266 1.78107266 1.78107266 1 [/CIF]
BaTcTe
F-43m
216
cubic
-43m
6,683.231823
false
[CIF] data_CoIrSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36787406 _cell_length_b 3.36787406 _cell_length_c 6.64819365 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoIrSe2 _chemical_formula_sum 'Co1 Ir1 Se2' _cell_volume 75.40763964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.42948971 1 Ir Ir1 1 1.68393703 1.68393703 4.89107926 1 Se Se2 1 0.00000000 0.00000000 5.79345055 1 Se Se3 1 1.68393703 1.68393703 2.50646461 1 [/CIF]
CoIrSe2
P4mm
99
tetragonal
4mm
9,008.066597
false