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_BeCdHgTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09174382 _cell_length_b 5.09174382 _cell_length_c 5.09174382 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCdHgTe _chemical_formula_sum 'Be1 Cd1 Hg1 Te1' _cell_volume 93.34361923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 3.60040658 3.60040658 3.60040658 1 Hg Hg2 1 1.80020329 1.80020329 1.80020329 1 Te Te3 1 5.40060987 5.40060987 5.40060987 1 [/CIF]
BeCdHgTe
F-43m
216
cubic
-43m
7,998.406958
false
[CIF] data_CaZn2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23186226 _cell_length_b 3.23186226 _cell_length_c 6.92066662 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZn2Fe _chemical_formula_sum 'Ca1 Zn2 Fe1' _cell_volume 72.28590380 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 0.00000000 0.00000000 3.46033331 1 Zn Zn2 1 1.61593113 1.61593113 4.77474805 1 Zn Zn3 1 1.61593113 1.61593113 2.14591857 1 [/CIF]
CaFeZn2
P4/mmm
123
tetragonal
4/mmm
5,207.789162
false
[CIF] data_BaV8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06681533 _cell_length_b 6.06681533 _cell_length_c 6.06681533 _cell_angle_alpha 97.76050743 _cell_angle_beta 97.76050743 _cell_angle_gamma 136.88092133 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaV8 _chemical_formula_sum 'Ba1 V8' _cell_volume 141.94870093 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 1.45827166 -1.45827166 2.22935976 1 V V2 1 -1.45827166 1.45827166 2.22935976 1 V V3 1 2.82741296 -0.00000000 0.00000000 1 V V4 1 1.45827166 1.45827166 2.22935976 1 V V5 1 0.00000000 2.82741296 -0.00000000 1 V V6 1 2.53147791 2.53147791 0.00000000 1 V V7 1 5.15208618 -0.00000000 0.00000000 1 V V8 1 0.00000000 5.15208618 0.00000000 1 [/CIF]
BaV8
I4/mmm
139
tetragonal
4/mmm
6,373.849492
false
[CIF] data_RbNpPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13987997 _cell_length_b 5.13987997 _cell_length_c 5.13987997 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNpPd2 _chemical_formula_sum 'Rb1 Np1 Pd2' _cell_volume 96.01607143 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 3.63444398 3.63444398 3.63444398 1 Pd Pd1 1 1.81722199 1.81722199 1.81722199 1 Pd Pd2 1 5.45166597 5.45166597 5.45166597 1 Rb Rb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
NpPd2Rb
Fm-3m
225
cubic
m-3m
9,257.820085
false
[CIF] data_TlGeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76065238 _cell_length_b 4.76065238 _cell_length_c 4.76065238 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlGeP _chemical_formula_sum 'Tl1 Ge1 P1' _cell_volume 76.29295106 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.68314479 1.68314479 1.68314479 1 P P1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 3.36628958 3.36628958 3.36628958 1 [/CIF]
GePTl
F-43m
216
cubic
-43m
6,703.648853
false
[CIF] data_LiTi2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42824490 _cell_length_b 4.42824490 _cell_length_c 4.42824490 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTi2Mo _chemical_formula_sum 'Li1 Ti2 Mo1' _cell_volume 61.40162947 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 3.13124200 3.13124200 3.13124200 1 Ti Ti2 1 4.69686300 4.69686300 4.69686300 1 Ti Ti3 1 1.56562100 1.56562100 1.56562100 1 [/CIF]
LiMoTi2
Fm-3m
225
cubic
m-3m
5,371.863586
false
[CIF] data_Ho2Mo2C3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07682340 _cell_length_b 6.07682340 _cell_length_c 5.69970694 _cell_angle_alpha 111.24982585 _cell_angle_beta 111.24982585 _cell_angle_gamma 31.84161433 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Mo2C3 _chemical_formula_sum 'Ho2 Mo2 C3' _cell_volume 102.85368261 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 0.00000000 0.00000000 1 C C1 1 1.32232131 -0.00000000 3.87994203 1 C C2 1 8.21695829 0.00000000 1.39945233 1 Ho Ho3 1 5.36031261 -0.00000000 4.35707194 1 Ho Ho4 1 4.17896699 -0.00000000 0.92232242 1 Mo Mo5 1 1.13071746 -0.00000000 1.72278683 1 Mo Mo6 1 8.40856214 -0.00000000 3.55660753 1 [/CIF]
C3Ho2Mo2
C2/m
12
monoclinic
2/m
9,005.70425
false
[CIF] data_Sr2NbHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.73937027 _cell_length_b 9.73937027 _cell_length_c 9.73937027 _cell_angle_alpha 154.63301604 _cell_angle_beta 154.63301604 _cell_angle_gamma 36.18017465 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2NbHg2 _chemical_formula_sum 'Sr2 Nb1 Hg2' _cell_volume 169.34142168 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 2.13842605 4.62897400 1 Hg Hg1 1 2.13842605 -0.00000000 4.62897401 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Sr Sr3 1 0.00000000 0.00000000 11.15009576 1 Sr Sr4 1 -0.00000000 0.00000000 7.36580026 1 [/CIF]
Hg2NbSr2
I4/mmm
139
tetragonal
4/mmm
6,563.323913
false
[CIF] data_YbDy2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42847007 _cell_length_b 5.42847007 _cell_length_c 5.42847007 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbDy2In _chemical_formula_sum 'Yb1 Dy2 In1' _cell_volume 113.11425667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 1.91925400 1.91925400 1.91925400 1 Dy Dy1 1 5.75776200 5.75776200 5.75776200 1 In In2 1 0.00000000 0.00000000 0.00000000 1 Yb Yb3 1 3.83850800 3.83850800 3.83850800 1 [/CIF]
Dy2InYb
Fm-3m
225
cubic
m-3m
8,997.078961
false
[CIF] data_Cr2CdW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11023196 _cell_length_b 3.11023196 _cell_length_c 6.48148191 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2CdW _chemical_formula_sum 'Cr2 Cd1 W1' _cell_volume 62.69889296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.00000000 1 Cr Cr1 1 1.55511598 1.55511598 1.84108017 1 Cr Cr2 1 1.55511598 1.55511598 4.64040174 1 W W3 1 0.00000000 0.00000000 3.24074096 1 [/CIF]
CdCr2W
P4/mmm
123
tetragonal
4/mmm
10,600.178702
false
[CIF] data_Na2CrTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05882174 _cell_length_b 4.02249099 _cell_length_c 5.38230993 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CrTc _chemical_formula_sum 'Na2 Cr1 Tc1' _cell_volume 66.22438751 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.52941087 0.00000000 2.69115496 1 Na Na1 1 1.52941087 2.01124549 0.00000000 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 2.01124549 2.69115496 1 [/CIF]
CrNa2Tc
Pmmm
47
orthorhombic
mmm
4,936.700764
false
[CIF] data_YScNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31001003 _cell_length_b 4.10185693 _cell_length_c 5.09204308 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScNi2 _chemical_formula_sum 'Y1 Sc1 Ni2' _cell_volume 69.13562406 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 1.65500501 2.05092847 0.00000000 1 Ni Ni1 1 1.65500501 0.00000000 2.54602154 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 0.00000000 2.05092847 2.54602154 1 [/CIF]
Ni2ScY
Pmmm
47
orthorhombic
mmm
6,034.632048
false
[CIF] data_NaHfMg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17106857 _cell_length_b 3.17106857 _cell_length_c 9.75921603 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHfMg2 _chemical_formula_sum 'Na1 Hf1 Mg2' _cell_volume 98.13551320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.87960801 1 Mg Mg1 1 1.58553429 1.58553429 7.05533261 1 Mg Mg2 1 1.58553429 1.58553429 2.70388342 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfMg2Na
P4/mmm
123
tetragonal
4/mmm
4,231.738527
false
[CIF] data_AcYbNp2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67475112 _cell_length_b 5.67475112 _cell_length_c 5.67475112 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AcYbNp2 _chemical_formula_sum 'Ac1 Yb1 Np2' _cell_volume 129.21872763 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ac Ac0 1 4.01265500 4.01265500 4.01265500 1 Np Np1 1 2.00632750 2.00632750 2.00632750 1 Np Np2 1 6.01898250 6.01898250 6.01898250 1 Yb Yb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AcNp2Yb
Fm-3m
225
cubic
m-3m
11,232.124321
false
[CIF] data_BeGeW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24285645 _cell_length_b 4.24285645 _cell_length_c 4.24285645 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeGeW3 _chemical_formula_sum 'Be1 Ge1 W3' _cell_volume 76.37918416 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 2.12142822 2.12142822 2.12142822 1 W W2 1 0.00000000 2.12142822 0.00000000 1 W W3 1 0.00000000 0.00000000 2.12142822 1 W W4 1 2.12142822 0.00000000 0.00000000 1 [/CIF]
BeGeW3
Pm-3m
221
cubic
m-3m
13,765.624178
false
[CIF] data_OsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31405991 _cell_length_b 5.31405991 _cell_length_c 4.83176872 _cell_angle_alpha 116.96814869 _cell_angle_beta 116.96814869 _cell_angle_gamma 30.38882503 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsW _chemical_formula_sum 'Os2 W2' _cell_volume 60.92716717 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 7.69919623 -0.00000000 2.28380414 1 Os Os1 1 0.28682891 0.00000000 1.98123485 1 W W2 1 3.80577846 -0.00000000 0.20339600 1 W W3 1 4.18024668 0.00000000 4.06164299 1 [/CIF]
Os2W2
C2/m
12
monoclinic
2/m
20,390.176582
false
[CIF] data_YFePt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65676942 _cell_length_b 4.65676942 _cell_length_c 4.65676942 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YFePt3 _chemical_formula_sum 'Y1 Fe1 Pt3' _cell_volume 100.98437992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.32838471 2.32838471 2.32838471 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 0.00000000 2.32838471 0.00000000 1 Pt Pt3 1 0.00000000 0.00000000 2.32838471 1 Pt Pt4 1 2.32838471 0.00000000 0.00000000 1 [/CIF]
FePt3Y
Pm-3m
221
cubic
m-3m
12,003.819324
false
[CIF] data_TaTeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05182468 _cell_length_b 5.05182468 _cell_length_c 7.12701952 _cell_angle_alpha 110.10510925 _cell_angle_beta 110.10510925 _cell_angle_gamma 37.52441832 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTeCl2 _chemical_formula_sum 'Ta1 Te1 Cl2' _cell_volume 103.22956548 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.15888317 -0.00000000 0.64997665 1 Cl Cl1 1 6.81602208 -0.00000000 2.30097473 1 Ta Ta2 1 3.90558437 -0.00000000 2.51043806 1 Te Te3 1 -0.09361769 0.00000000 4.49978592 1 [/CIF]
Cl2TaTe
Cm
8
monoclinic
m
6,103.852019
false
[CIF] data_SrHfW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86232035 _cell_length_b 4.86232035 _cell_length_c 4.86232035 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHfW2 _chemical_formula_sum 'Sr1 Hf1 W2' _cell_volume 81.28599172 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.15726954 5.15726954 5.15726954 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 1.71908985 1.71908985 1.71908985 1 W W3 1 3.43817969 3.43817969 3.43817969 1 [/CIF]
HfSrW2
F-43m
216
cubic
-43m
12,947.301581
false
[CIF] data_Re4BRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08919034 _cell_length_b 5.08919034 _cell_length_c 5.08919034 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re4BRu _chemical_formula_sum 'Re4 B1 Ru1' _cell_volume 93.20325603 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 4.50341133 4.50341133 2.69379067 1 Re Re2 1 4.50341133 2.69379067 4.50341133 1 Re Re3 1 2.69379067 4.50341133 4.50341133 1 Re Re4 1 2.69379067 2.69379067 2.69379067 1 Ru Ru5 1 5.39790150 5.39790150 5.39790150 1 [/CIF]
BRe4Ru
F-43m
216
cubic
-43m
15,263.401986
false
[CIF] data_PrFeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66426904 _cell_length_b 7.92897826 _cell_length_c 5.51738774 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrFeO3 _chemical_formula_sum 'Pr4 Fe4 O12' _cell_volume 247.79617927 _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 Pr Pr0 1 0.27350025 1.98224457 2.81920885 1 Pr Pr1 1 3.10563477 1.98224457 5.45687276 1 Pr Pr2 1 5.39076879 5.94673369 2.69817889 1 Pr Pr3 1 2.55863427 5.94673369 0.06051498 1 Fe Fe4 1 2.83213452 0.00000000 2.75869387 1 Fe Fe5 1 0.00000000 3.96448913 0.00000000 1 Fe Fe6 1 2.83213452 3.96448913 2.75869387 1 Fe Fe7 1 0.00000000 0.00000000 0.00000000 1 O O8 1 2.69086544 1.98224457 2.26750285 1 O O9 1 5.52299996 1.98224457 0.49119102 1 O O10 1 2.97340360 5.94673369 3.24988489 1 O O11 1 0.14126908 5.94673369 5.02619672 1 O O12 1 1.66614695 0.37373857 4.37518503 1 O O13 1 4.49828147 3.59075056 3.90089658 1 O O14 1 3.99812209 4.33822770 1.14220271 1 O O15 1 1.16598757 7.55523969 1.61649116 1 O O16 1 3.99812209 7.55523969 1.14220271 1 O O17 1 1.16598757 4.33822770 1.61649116 1 O O18 1 1.66614695 3.59075056 4.37518503 1 O O19 1 4.49828147 0.37373857 3.90089658 1 [/CIF]
Fe4O12Pr4
Pnma
62
orthorhombic
mmm
6,560.526465
false
[CIF] data_Ba4MnCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.11542229 _cell_length_b 7.11542229 _cell_length_c 7.11542229 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4MnCu _chemical_formula_sum 'Ba4 Mn1 Cu1' _cell_volume 254.73407399 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.28874912 6.28874912 3.77397758 1 Ba Ba1 1 6.28874912 3.77397758 6.28874912 1 Ba Ba2 1 3.77397758 6.28874912 6.28874912 1 Ba Ba3 1 3.77397758 3.77397758 3.77397758 1 Cu Cu4 1 7.54704503 7.54704503 7.54704503 1 Mn Mn5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba4CuMn
F-43m
216
cubic
-43m
4,353.146643
false
[CIF] data_InSi2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59789795 _cell_length_b 4.59789795 _cell_length_c 3.18125338 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.15174033 _symmetry_Int_Tables_number 1 _chemical_formula_structural InSi2Os _chemical_formula_sum 'In1 Si2 Os1' _cell_volume 63.90691378 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 -0.00000000 -0.00000000 0.00000000 1 Os Os1 1 2.69764857 0.00000000 0.00000000 1 Si Si2 1 1.34882428 -1.86167652 1.59062669 1 Si Si3 1 1.34882428 1.86167651 1.59062669 1 [/CIF]
InOsSi2
Cmmm
65
orthorhombic
mmm
9,385.811732
false
[CIF] data_Mg2TlSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18113700 _cell_length_b 5.18113700 _cell_length_c 3.24993397 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 102.72259144 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2TlSi _chemical_formula_sum 'Mg2 Tl1 Si1' _cell_volume 85.09983453 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61757010 -2.02349008 1.62496698 1 Mg Mg1 1 1.61757010 2.02349008 1.62496698 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 3.23514020 -0.00000000 0.00000000 1 [/CIF]
Mg2SiTl
Cmmm
65
orthorhombic
mmm
5,485.079691
false
[CIF] data_TlZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98319217 _cell_length_b 4.98319217 _cell_length_c 3.54104384 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlZnIn _chemical_formula_sum 'Tl1 Zn1 In1' _cell_volume 76.15127964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 -0.00000002 2.87704735 3.06552694 1 Tl Tl1 1 2.49159606 1.43852368 1.23691353 1 Zn Zn2 1 0.00000000 0.00000000 2.77964721 1 [/CIF]
InTlZn
P3m1
156
trigonal
3m
8,386.100358
false
[CIF] data_Mo3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06015875 _cell_length_b 5.06015875 _cell_length_c 5.06015875 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3W _chemical_formula_sum 'Mo6 W2' _cell_volume 129.56641010 _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 Mo Mo0 1 2.53007938 3.79511906 0.00000000 1 Mo Mo1 1 2.53007938 1.26503969 0.00000000 1 Mo Mo2 1 3.79511906 0.00000000 2.53007938 1 Mo Mo3 1 0.00000000 2.53007938 3.79511906 1 Mo Mo4 1 0.00000000 2.53007938 1.26503969 1 Mo Mo5 1 1.26503969 0.00000000 2.53007938 1 W W6 1 2.53007938 2.53007938 2.53007938 1 W W7 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mo6W2
Pm-3n
223
cubic
m-3m
12,091.243215
false
[CIF] data_Mn2ZnIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31560735 _cell_length_b 4.31560735 _cell_length_c 4.31560735 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2ZnIr _chemical_formula_sum 'Mn2 Zn1 Ir1' _cell_volume 56.83433378 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.05159522 3.05159522 3.05159522 1 Mn Mn1 1 1.52579761 1.52579761 1.52579761 1 Mn Mn2 1 4.57739283 4.57739283 4.57739283 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrMn2Zn
Fm-3m
225
cubic
m-3m
10,736.528103
false
[CIF] data_Ti3I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29746759 _cell_length_b 5.29746759 _cell_length_c 5.29746759 _cell_angle_alpha 135.50167449 _cell_angle_beta 135.50167449 _cell_angle_gamma 64.75170238 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3I _chemical_formula_sum 'Ti3 I1' _cell_volume 72.00023334 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy I I0 1 0.00000000 -0.00000000 4.47399579 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 2.00580713 -0.00000000 2.23699790 1 Ti Ti3 1 0.00000000 2.00580713 2.23699790 1 [/CIF]
ITi3
I4/mmm
139
tetragonal
4/mmm
6,238.658957
false
[CIF] data_VAgHgOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53529470 _cell_length_b 4.53529470 _cell_length_c 4.53529470 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VAgHgOs _chemical_formula_sum 'V1 Ag1 Hg1 Os1' _cell_volume 65.96317338 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 3.20693764 3.20693764 3.20693764 1 Hg Hg1 1 1.60346882 1.60346882 1.60346882 1 Os Os2 1 4.81040646 4.81040646 4.81040646 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgHgOsV
F-43m
216
cubic
-43m
13,836.229251
false
[CIF] data_NbB4Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50505152 _cell_length_b 4.50505152 _cell_length_c 4.50505152 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbB4Br _chemical_formula_sum 'Nb1 B4 Br1' _cell_volume 64.65234597 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.55878467 2.55878467 2.55878467 1 B B1 1 3.81232029 2.55878467 3.81232029 1 B B2 1 2.55878467 3.81232029 3.81232029 1 B B3 1 3.81232029 3.81232029 2.55878467 1 Br Br4 1 0.00000000 0.00000000 0.00000000 1 Nb Nb5 1 4.77832872 4.77832872 4.77832872 1 [/CIF]
B4BrNb
F-43m
216
cubic
-43m
5,549.168141
false
[CIF] data_MoOsSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86518484 _cell_length_b 2.86518484 _cell_length_c 9.88976907 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 115.57715195 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOsSe2 _chemical_formula_sum 'Mo1 Os1 Se2' _cell_volume 73.23189433 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.77554696 1 Os Os1 1 1.52727241 0.00000000 2.66922632 1 Se Se2 1 0.00000000 0.00000000 0.46711862 1 Se Se3 1 1.52727241 0.00000000 6.92276170 1 [/CIF]
MoOsSe2
Cmm2
35
orthorhombic
mm2
10,070.229804
false
[CIF] data_MnSb2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14946588 _cell_length_b 3.14946588 _cell_length_c 9.41237298 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSb2Te _chemical_formula_sum 'Mn1 Sb2 Te1' _cell_volume 93.36260136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 1.57473294 1.57473294 1.58514884 1 Sb Sb2 1 1.57473294 1.57473294 7.82722414 1 Te Te3 1 0.00000000 0.00000000 4.70618649 1 [/CIF]
MnSb2Te
P4/mmm
123
tetragonal
4/mmm
7,577.831145
false
[CIF] data_MnCdAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64777327 _cell_length_b 4.64777327 _cell_length_c 4.64777327 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCdAs2 _chemical_formula_sum 'Mn1 Cd1 As2' _cell_volume 70.99369906 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.92970800 4.92970800 4.92970800 1 As As1 1 1.64323600 1.64323600 1.64323600 1 Cd Cd2 1 3.28647200 3.28647200 3.28647200 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2CdMn
Fm-3m
225
cubic
m-3m
7,419.11073
false
[CIF] data_La2PbCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57414237 _cell_length_b 5.64782227 _cell_length_c 5.77164417 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2PbCl _chemical_formula_sum 'La2 Pb1 Cl1' _cell_volume 116.50710685 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 1.78707119 0.00000000 2.88582209 1 La La2 1 1.78707119 2.82391113 0.00000000 1 Pb Pb3 1 0.00000000 2.82391113 2.88582209 1 [/CIF]
ClLa2Pb
Pmmm
47
orthorhombic
mmm
7,418.008467
false
[CIF] data_CoReRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27077784 _cell_length_b 4.27077784 _cell_length_c 4.27077784 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoReRh2 _chemical_formula_sum 'Co1 Re1 Rh2' _cell_volume 55.08152342 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 3.01989597 3.01989597 3.01989597 1 Rh Rh2 1 1.50994798 1.50994798 1.50994799 1 Rh Rh3 1 4.52984396 4.52984396 4.52984395 1 [/CIF]
CoReRh2
Fm-3m
225
cubic
m-3m
13,594.796038
false
[CIF] data_Ca2NbCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26149029 _cell_length_b 3.26149029 _cell_length_c 10.05532219 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2NbCl _chemical_formula_sum 'Ca2 Nb1 Cl1' _cell_volume 106.96166890 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.80906926 1 Ca Ca1 1 1.63074514 1.63074514 3.10846530 1 Cl Cl2 1 0.00000000 0.00000000 4.71460754 1 Nb Nb3 1 1.63074514 1.63074514 7.50616337 1 [/CIF]
Ca2ClNb
P4mm
99
tetragonal
4mm
3,237.121654
false
[CIF] data_YTlGaNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82220714 _cell_length_b 4.82220714 _cell_length_c 4.82220714 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTlGaNi _chemical_formula_sum 'Y1 Tl1 Ga1 Ni1' _cell_volume 79.29076132 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.40981537 3.40981537 3.40981537 1 Ni Ni1 1 -0.00000000 -0.00000000 0.00000000 1 Tl Tl2 1 5.11472305 5.11472306 5.11472306 1 Y Y3 1 1.70490768 1.70490768 1.70490769 1 [/CIF]
GaNiTlY
F-43m
216
cubic
-43m
8,831.527516
false
[CIF] data_FeP2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.84673265 _cell_length_b 7.84673265 _cell_length_c 7.84673265 _cell_angle_alpha 21.51493339 _cell_angle_beta 21.51493339 _cell_angle_gamma 21.51493339 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeP2Au _chemical_formula_sum 'Fe1 P2 Au1' _cell_volume 56.93693366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 11.49347609 1 Fe Fe1 1 -0.00000000 -0.00000000 -0.00000000 1 P P2 1 -0.00000000 -0.00000000 6.11410356 1 P P3 1 -0.00000000 -0.00000000 16.87284862 1 [/CIF]
AuFeP2
R-3m
166
trigonal
-3m
9,179.801875
false
[CIF] data_SnPCl9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41626000 _cell_length_b 9.35947502 _cell_length_c 10.00198508 _cell_angle_alpha 101.10311114 _cell_angle_beta 96.57778926 _cell_angle_gamma 95.16408806 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnPCl9 _chemical_formula_sum 'Sn2 P2 Cl18' _cell_volume 672.29396916 _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 Sn Sn0 1 3.21344605 4.57354847 6.59909619 1 Sn Sn1 1 2.21463495 2.71040453 3.12589381 1 P P2 1 -0.68702592 0.21916025 7.56790942 1 P P3 1 6.11510692 7.06479275 2.15708058 1 Cl Cl4 1 2.05527619 4.91149950 2.11722757 1 Cl Cl5 1 3.37280481 2.37245350 7.60776243 1 Cl Cl6 1 2.47653463 0.61124865 4.29922358 1 Cl Cl7 1 2.95154637 6.67270435 5.42576642 1 Cl Cl8 1 -0.01328352 2.13149826 2.37242104 1 Cl Cl9 1 5.44136452 5.15245474 7.35256896 1 Cl Cl10 1 3.51483444 1.87351080 1.24549892 1 Cl Cl11 1 1.91324656 5.41044220 8.47949108 1 Cl Cl12 1 1.10015247 3.71697088 5.33328177 1 Cl Cl13 1 4.32792853 3.56698212 4.39170823 1 Cl Cl14 1 5.61696031 5.47141281 1.15115679 1 Cl Cl15 1 -0.18887931 1.81254019 8.57383321 1 Cl Cl16 1 6.17080365 0.71307168 5.76312632 1 Cl Cl17 1 -0.74272265 6.57088132 3.96186368 1 Cl Cl18 1 0.85315483 -0.99070941 7.47584294 1 Cl Cl19 1 4.57492617 8.27466241 2.24914706 1 Cl Cl20 1 5.25282039 -0.69784431 8.47139989 1 Cl Cl21 1 0.17526061 7.98179731 1.25359011 1 [/CIF]
Cl18P2Sn2
P-1
2
triclinic
-1
2,315.640461
false
[CIF] data_Hf2CrGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.65422091 _cell_length_b 8.65422091 _cell_length_c 8.65422091 _cell_angle_alpha 21.14758277 _cell_angle_beta 21.14758277 _cell_angle_gamma 21.14758277 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CrGe _chemical_formula_sum 'Hf2 Cr1 Ge1' _cell_volume 73.88901095 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12.87743324 1 Ge Ge1 1 -0.00000000 0.00000000 6.08144980 1 Hf Hf2 1 -0.00000000 -0.00000000 25.19406720 1 Hf Hf3 1 0.00000000 0.00000000 19.27991168 1 [/CIF]
CrGeHf2
R3m
160
trigonal
3m
10,823.562785
false
[CIF] data_BPdCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88040134 _cell_length_b 3.36071787 _cell_length_c 6.51080518 _cell_angle_alpha 90.00000000 _cell_angle_beta 97.57886403 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BPdCl2 _chemical_formula_sum 'B1 Pd1 Cl2' _cell_volume 105.85508907 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.33956487 0.00000000 0.62264914 1 Cl Cl1 1 -0.07322172 1.68035894 1.91226900 1 Cl Cl2 1 1.39480687 0.00000000 5.36514701 1 Pd Pd3 1 2.37137970 1.68035894 1.78082765 1 [/CIF]
BCl2Pd
Pm
6
monoclinic
m
2,951.287851
false
[CIF] data_TaReBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17294321 _cell_length_b 3.17294321 _cell_length_c 9.33246436 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 124.64234183 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaReBr2 _chemical_formula_sum 'Ta1 Re1 Br2' _cell_volume 77.29851474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 1.47387927 0.00000000 2.26479153 1 Br Br1 1 1.47387927 0.00000000 7.06767283 1 Re Re2 1 0.00000000 0.00000000 4.66623218 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Br2ReTa
Cmmm
65
orthorhombic
mmm
11,320.300937
false
[CIF] data_Mn2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79762418 _cell_length_b 4.79762418 _cell_length_c 4.79762418 _cell_angle_alpha 143.90942173 _cell_angle_beta 143.90942173 _cell_angle_gamma 51.96276001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Tc _chemical_formula_sum 'Mn2 Tc1' _cell_volume 38.10154632 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.76187321 1 Mn Mn1 1 0.00000000 0.00000000 2.86364539 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mn2Tc
I4/mmm
139
tetragonal
4/mmm
9,099.135926
false
[CIF] data_Sc2TiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56409263 _cell_length_b 5.56409263 _cell_length_c 5.56409263 _cell_angle_alpha 143.68197251 _cell_angle_beta 129.90541612 _cell_angle_gamma 63.43171225 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TiPd _chemical_formula_sum 'Sc2 Ti1 Pd1' _cell_volume 77.33794024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.00000000 0.00000000 4.73318251 1 Sc Sc1 1 -0.00000000 2.35564866 2.10479742 1 Sc Sc2 1 1.73407885 0.00000000 2.62838509 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PdSc2Ti
Immm
71
orthorhombic
mmm
5,243.303234
false
[CIF] data_CrFe2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67197354 _cell_length_b 2.67197354 _cell_length_c 8.35245140 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 106.83812951 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrFe2Hg _chemical_formula_sum 'Cr1 Fe2 Hg1' _cell_volume 57.07524730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 1.59238323 0.00000000 1.82235372 1 Fe Fe2 1 1.59238323 0.00000000 6.53009768 1 Hg Hg3 1 0.00000000 0.00000000 4.17622570 1 [/CIF]
CrFe2Hg
Cmmm
65
orthorhombic
mmm
10,598.196656
false
[CIF] data_Zr2MoP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49108880 _cell_length_b 4.49108880 _cell_length_c 3.54726267 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2MoP _chemical_formula_sum 'Zr2 Mo1 P1' _cell_volume 71.54785745 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 2.24554440 2.24554440 0.00000000 1 P P1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 0.00000000 2.24554440 1.77363134 1 Zr Zr3 1 2.24554440 0.00000000 1.77363134 1 [/CIF]
MoPZr2
P4/mmm
123
tetragonal
4/mmm
7,180.43995
false
[CIF] data_Ba2NbPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87356753 _cell_length_b 6.97755205 _cell_length_c 6.97755205 _cell_angle_alpha 43.24924098 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2NbPb _chemical_formula_sum 'Ba2 Nb1 Pb1' _cell_volume 162.57494473 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12.74554123 1 Ba Ba1 1 2.43678376 -0.00000000 3.50117482 1 Nb Nb2 1 0.00000000 0.00000000 8.83052193 1 Pb Pb3 1 2.43678376 -0.00000000 7.32200309 1 [/CIF]
Ba2NbPb
Amm2
38
orthorhombic
mm2
5,870.59752
false
[CIF] data_NaBCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40642088 _cell_length_b 3.40642088 _cell_length_c 6.73157168 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaBCl2 _chemical_formula_sum 'Na1 B1 Cl2' _cell_volume 78.11115992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1 Cl Cl1 1 1.70321044 1.70321044 1.64050448 1 Cl Cl2 1 1.70321044 1.70321044 5.09106720 1 Na Na3 1 0.00000000 0.00000000 3.36578584 1 [/CIF]
BCl2Na
P4/mmm
123
tetragonal
4/mmm
2,225.926245
false
[CIF] data_KLiMgMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27291084 _cell_length_b 5.27291084 _cell_length_c 5.27291084 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLiMgMo _chemical_formula_sum 'K1 Li1 Mg1 Mo1' _cell_volume 103.66598660 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 1.86425551 1.86425551 1.86425551 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 5.59276652 5.59276652 5.59276652 1 Mo Mo3 1 3.72851101 3.72851101 3.72851101 1 [/CIF]
KLiMgMo
F-43m
216
cubic
-43m
2,663.89002
false
[CIF] data_ZrBrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62633700 _cell_length_b 4.15794200 _cell_length_c 8.65394600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBrN _chemical_formula_sum 'Zr2 Br2 N2' _cell_volume 130.48505382 _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 Br Br0 1 1.81316850 2.07897100 7.31196094 1 Br Br1 1 0.00000000 0.00000000 1.34198506 1 N N2 1 0.00000000 0.00000000 4.62846081 1 N N3 1 1.81316850 2.07897100 4.02548519 1 Zr Zr4 1 0.00000000 2.07897100 5.21567086 1 Zr Zr5 1 1.81316850 0.00000000 3.43827514 1 [/CIF]
Br2N2Zr2
Pmmn
59
orthorhombic
mmm
4,712.009428
false
[CIF] data_Au2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.20611128 _cell_length_b 6.20611128 _cell_length_c 17.53918534 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Au2Cl _chemical_formula_sum 'Au16 Cl8' _cell_volume 585.03138572 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.58310002 10.87481144 1 Au Au1 1 3.10305564 1.79155001 6.66437390 1 Au Au2 1 3.10305564 1.79155001 2.10521877 1 Au Au3 1 -0.00000000 3.58310002 15.43396657 1 Au Au4 1 1.55152782 2.68732501 8.76959267 1 Au Au5 1 3.10305564 0.00000000 8.76959267 1 Au Au6 1 -1.55152782 2.68732501 8.76959267 1 Au Au7 1 1.55152782 2.68732501 0.00000000 1 Au Au8 1 3.10305564 0.00000000 0.00000000 1 Au Au9 1 -1.55152782 2.68732501 0.00000000 1 Au Au10 1 -1.39114038 4.38627529 13.15438900 1 Au Au11 1 -0.00000000 1.97674947 13.15438900 1 Au Au12 1 1.39114038 4.38627529 13.15438900 1 Au Au13 1 4.49419602 0.98837473 4.38479633 1 Au Au14 1 3.10305564 3.39790056 4.38479633 1 Au Au15 1 1.71191525 0.98837473 4.38479633 1 Cl Cl16 1 0.00000000 0.00000000 11.43638388 1 Cl Cl17 1 0.00000000 0.00000000 6.10280146 1 Cl Cl18 1 0.00000000 0.00000000 2.66679121 1 Cl Cl19 1 0.00000000 0.00000000 14.87239413 1 Cl Cl20 1 -0.00000000 3.58310002 6.89746318 1 Cl Cl21 1 3.10305564 1.79155001 10.64172216 1 Cl Cl22 1 3.10305564 1.79155001 15.66705585 1 Cl Cl23 1 -0.00000000 3.58310002 1.87212949 1 [/CIF]
Au16Cl8
P6_3/mmc
194
hexagonal
6/mmm
9,750.074604
false
[CIF] data_TaFeCo6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22207195 _cell_length_b 6.22207195 _cell_length_c 10.15017989 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.63078186 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaFeCo6 _chemical_formula_sum 'Ta4 Fe4 Co24' _cell_volume 370.11614805 _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 Co Co0 1 3.58523745 2.58156750 2.46989504 1 Co Co1 1 5.43113628 -1.24995095 3.76604266 1 Co Co2 1 1.73933862 1.24995095 3.76604266 1 Co Co3 1 3.58523745 -2.58156750 2.46989504 1 Co Co4 1 1.73933862 -1.24995095 3.76604266 1 Co Co5 1 5.43113628 1.24995095 3.76604266 1 Co Co6 1 3.58523745 0.00000000 0.00000000 1 Co Co7 1 1.74807979 1.29437397 1.22214073 1 Co Co8 1 1.74807979 -1.29437397 1.22214073 1 Co Co9 1 3.58523745 2.58156750 7.68028485 1 Co Co10 1 5.42239511 -1.29437397 8.92803916 1 Co Co11 1 1.74807979 1.29437397 8.92803916 1 Co Co12 1 3.58523745 -2.58156750 7.68028485 1 Co Co13 1 1.74807979 -1.29437397 8.92803916 1 Co Co14 1 5.42239511 1.29437397 8.92803916 1 Co Co15 1 3.58523745 0.00000000 5.07508994 1 Co Co16 1 1.73933862 1.24995095 6.38413723 1 Co Co17 1 1.73933862 -1.24995095 6.38413723 1 Co Co18 1 0.00000000 0.00000000 0.00000000 1 Co Co19 1 5.42239511 1.29437397 1.22214073 1 Co Co20 1 5.42239511 -1.29437397 1.22214073 1 Co Co21 1 0.00000000 0.00000000 5.07508994 1 Co Co22 1 5.43113628 1.24995095 6.38413723 1 Co Co23 1 5.43113628 -1.24995095 6.38413723 1 Fe Fe24 1 3.58523745 2.48371417 0.00000000 1 Fe Fe25 1 3.58523745 -2.48371417 0.00000000 1 Fe Fe26 1 0.00000000 0.00000000 2.53804233 1 Fe Fe27 1 0.00000000 0.00000000 7.61213756 1 Ta Ta28 1 3.58523745 2.49410750 5.07508994 1 Ta Ta29 1 3.58523745 -2.49410750 5.07508994 1 Ta Ta30 1 3.58523745 0.00000000 2.54118808 1 Ta Ta31 1 3.58523745 0.00000000 7.60899181 1 [/CIF]
Co24Fe4Ta4
Cmmm
65
orthorhombic
mmm
10,595.258475
false
[CIF] data_LaMoPdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97052497 _cell_length_b 4.97052497 _cell_length_c 4.97052497 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMoPdAu _chemical_formula_sum 'La1 Mo1 Pd1 Au1' _cell_volume 86.83439462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.75734595 1.75734595 1.75734596 1 La La1 1 3.51469191 3.51469191 3.51469191 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 5.27203787 5.27203787 5.27203787 1 [/CIF]
AuLaMoPd
F-43m
216
cubic
-43m
10,293.024352
false
[CIF] data_Hf2MgTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46746558 _cell_length_b 5.46746558 _cell_length_c 3.16319769 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 112.07793452 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MgTl _chemical_formula_sum 'Hf2 Mg1 Tl1' _cell_volume 87.62442296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.52714225 -2.26740634 1.58159884 1 Hf Hf1 1 1.52714225 2.26740634 1.58159884 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 3.05428450 0.00000000 0.00000000 1 [/CIF]
Hf2MgTl
Cmmm
65
orthorhombic
mmm
11,098.790261
false
[CIF] data_Ti2InRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24796819 _cell_length_b 5.24796819 _cell_length_c 5.24796819 _cell_angle_alpha 143.03433362 _cell_angle_beta 127.34076028 _cell_angle_gamma 66.07439350 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InRu _chemical_formula_sum 'Ti2 In1 Ru1' _cell_volume 68.14854555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 4.39945994 1 Ru Ru1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 -0.00000000 2.32765538 2.44756827 1 Ti Ti3 1 1.66371354 -0.00000000 1.95189167 1 [/CIF]
InRuTi2
Immm
71
orthorhombic
mmm
7,593.126175
false
[CIF] data_Y2AlPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88761867 _cell_length_b 4.22424278 _cell_length_c 6.05453367 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2AlPt _chemical_formula_sum 'Y2 Al1 Pt1' _cell_volume 99.42903588 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.36949027 1 Pt Pt1 1 1.94380934 2.11212139 1.07298428 1 Y Y2 1 0.00000000 0.00000000 0.41645141 1 Y Y3 1 1.94380934 2.11212139 4.22287455 1 [/CIF]
AlPtY2
Pmm2
25
orthorhombic
mm2
6,678.248166
false
[CIF] data_Ca2TlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09106488 _cell_length_b 5.09106488 _cell_length_c 5.09106488 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2TlTc _chemical_formula_sum 'Ca2 Tl1 Tc1' _cell_volume 93.30628476 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 5.39988975 5.39988975 5.39988975 1 Tc Tc2 1 3.59992650 3.59992650 3.59992650 1 Tl Tl3 1 1.79996325 1.79996325 1.79996325 1 [/CIF]
Ca2TcTl
F-43m
216
cubic
-43m
6,824.044429
false
[CIF] data_LaHf4Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94645958 _cell_length_b 5.94645958 _cell_length_c 5.94645958 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaHf4Zn _chemical_formula_sum 'La1 Hf4 Zn1' _cell_volume 148.68269169 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 3.16545063 5.24411315 5.24411315 1 Hf Hf1 1 5.24411315 5.24411315 3.16545063 1 Hf Hf2 1 5.24411315 3.16545063 5.24411315 1 Hf Hf3 1 3.16545063 3.16545063 3.16545063 1 La La4 1 6.30717284 6.30717284 6.30717283 1 Zn Zn5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hf4LaZn
F-43m
216
cubic
-43m
10,255.278932
false
[CIF] data_MnTeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02367200 _cell_length_b 3.02367200 _cell_length_c 6.06373084 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnTeRu _chemical_formula_sum 'Mn1 Te1 Ru1' _cell_volume 48.01090610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.04233048 1 Ru Ru1 1 0.00000000 1.74571784 1.90244225 1 Te Te2 1 1.51183600 0.87285892 4.11895811 1 [/CIF]
MnRuTe
P3m1
156
trigonal
3m
9,809.0679
false
[CIF] data_ZrCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72106360 _cell_length_b 4.72106360 _cell_length_c 4.72106360 _cell_angle_alpha 38.53281641 _cell_angle_beta 38.53281641 _cell_angle_gamma 38.53281641 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCu _chemical_formula_sum 'Zr1 Cu1' _cell_volume 36.69242081 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 0.00000000 6.54744841 1 [/CIF]
CuZr
R-3m
166
trigonal
-3m
7,004.21574
false
[CIF] data_Ge2AsOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54344886 _cell_length_b 4.54344886 _cell_length_c 3.21067905 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge2AsOs _chemical_formula_sum 'Ge2 As1 Os1' _cell_volume 66.27781499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 0.00000000 2.27172443 1.60533953 1 Ge Ge2 1 2.27172443 0.00000000 1.60533953 1 Os Os3 1 2.27172443 2.27172443 0.00000000 1 [/CIF]
AsGe2Os
P4/mmm
123
tetragonal
4/mmm
10,283.044274
false
[CIF] data_ZnAgPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76137755 _cell_length_b 4.78180364 _cell_length_c 5.62600356 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnAgPb2 _chemical_formula_sum 'Zn1 Ag1 Pb2' _cell_volume 101.19025004 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.88068878 0.00000000 2.81300178 1 Pb Pb1 1 1.88068878 2.39090182 0.00000000 1 Pb Pb2 1 0.00000000 2.39090182 2.81300178 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgPb2Zn
Pmmm
47
orthorhombic
mmm
9,643.347982
false
[CIF] data_MgCrCuAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46813360 _cell_length_b 4.46813360 _cell_length_c 4.46813360 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCrCuAu _chemical_formula_sum 'Mg1 Cr1 Cu1 Au1' _cell_volume 63.07589972 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.57972378 1.57972378 1.57972379 1 Cr Cr1 1 4.73917135 4.73917135 4.73917135 1 Cu Cu2 1 3.15944757 3.15944757 3.15944757 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuCrCuMg
F-43m
216
cubic
-43m
8,866.972299
false
[CIF] data_HfSb2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36227518 _cell_length_b 5.36227518 _cell_length_c 3.49356791 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSb2Te _chemical_formula_sum 'Hf1 Sb2 Te1' _cell_volume 100.45403459 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.68113759 2.68113759 0.00000000 1 Sb Sb1 1 2.68113759 0.00000000 1.74678395 1 Sb Sb2 1 0.00000000 2.68113759 1.74678395 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfSb2Te
P4/mmm
123
tetragonal
4/mmm
9,085.238638
false
[CIF] data_VPCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.35769501 _cell_length_b 11.35769501 _cell_length_c 11.35769501 _cell_angle_alpha 15.22478809 _cell_angle_beta 15.22478809 _cell_angle_gamma 15.22478809 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPCl2 _chemical_formula_sum 'V1 P1 Cl2' _cell_volume 88.01574590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 26.43982822 1 Cl Cl1 1 -0.00000000 0.00000000 7.23227605 1 P P2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 0.00000000 0.00000000 16.83605213 1 [/CIF]
Cl2PV
R-3m
166
trigonal
-3m
2,883.184968
false
[CIF] data_ThMgO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57210360 _cell_length_b 4.57210360 _cell_length_c 4.57210360 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThMgO3 _chemical_formula_sum 'Th1 Mg1 O3' _cell_volume 95.57585410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 O O1 1 2.28605180 2.28605180 0.00000000 1 O O2 1 2.28605180 0.00000000 2.28605180 1 O O3 1 0.00000000 2.28605180 2.28605180 1 Th Th4 1 2.28605180 2.28605180 2.28605180 1 [/CIF]
MgO3Th
Pm-3m
221
cubic
m-3m
5,287.638353
false
[CIF] data_LiCd2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33956202 _cell_length_b 4.39318386 _cell_length_c 6.71605414 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCd2Te _chemical_formula_sum 'Li1 Cd2 Te1' _cell_volume 98.53331203 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.41989926 1 Cd Cd1 1 1.66978101 2.19659193 1.53004742 1 Li Li2 1 0.00000000 0.00000000 3.59173011 1 Te Te3 1 1.66978101 2.19659193 4.53240436 1 [/CIF]
Cd2LiTe
Pmm2
25
orthorhombic
mm2
6,056.188392
false
[CIF] data_InCoP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84864173 _cell_length_b 4.84864173 _cell_length_c 4.84864173 _cell_angle_alpha 131.78781662 _cell_angle_beta 131.78781662 _cell_angle_gamma 70.56435461 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCoP2 _chemical_formula_sum 'In1 Co1 P2' _cell_volume 62.08822597 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.95803013 1 In In1 1 -0.00000000 1.98031867 1.97901507 1 P P2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 1.98031867 0.00000000 1.97901507 1 [/CIF]
CoInP2
I-4m2
119
tetragonal
-42m
6,303.722239
false
[CIF] data_Zr(AlV)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97186309 _cell_length_b 7.26331154 _cell_length_c 3.17326660 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(AlV)2 _chemical_formula_sum 'Zr2 Al4 V4' _cell_volume 160.69045598 _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 6.12143718 2.70876553 0.00000000 1 Al Al1 1 0.85042591 4.55454601 0.00000000 1 Al Al2 1 2.63550564 0.92289024 0.00000000 1 Al Al3 1 4.33635745 6.34042130 0.00000000 1 V V4 1 4.72580782 1.21325492 1.58663330 1 V V5 1 2.24605527 6.05005662 1.58663330 1 V V6 1 1.23987627 2.41840085 1.58663330 1 V V7 1 5.73198682 4.84491069 1.58663330 1 Zr Zr8 1 0.00000000 0.00000000 0.00000000 1 Zr Zr9 1 3.48593155 3.63165577 0.00000000 1 [/CIF]
Al4V4Zr2
Pbam
55
orthorhombic
mmm
5,106.333327
false
[CIF] data_CaYAgRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92956408 _cell_length_b 4.92956408 _cell_length_c 4.92956408 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYAgRu _chemical_formula_sum 'Ca1 Y1 Ag1 Ru1' _cell_volume 84.70529353 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 3.48572819 3.48572819 3.48572819 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 1.74286409 1.74286409 1.74286410 1 Y Y3 1 5.22859229 5.22859229 5.22859229 1 [/CIF]
AgCaRuY
F-43m
216
cubic
-43m
6,624.530087
false
[CIF] data_Ag2OsPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87974989 _cell_length_b 4.87974989 _cell_length_c 5.12682379 _cell_angle_alpha 97.57154542 _cell_angle_beta 97.57154542 _cell_angle_gamma 32.30507172 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2OsPd _chemical_formula_sum 'Ag2 Os1 Pd1' _cell_volume 64.62592816 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.36023448 -0.00000000 0.05695148 1 Ag Ag1 1 6.89391812 -0.00000000 1.22478875 1 Os Os2 1 4.34166748 0.00000000 2.66899925 1 Pd Pd3 1 1.78483447 0.00000000 3.66679443 1 [/CIF]
Ag2OsPd
Cm
8
monoclinic
m
13,165.577015
false
[CIF] data_CaNi2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.53654615 _cell_length_b 8.53654615 _cell_length_c 8.53654615 _cell_angle_alpha 21.78442722 _cell_angle_beta 21.78442722 _cell_angle_gamma 21.78442722 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNi2Hg _chemical_formula_sum 'Ca1 Ni2 Hg1' _cell_volume 75.09202345 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000000 0.00000000 12.49629093 1 Ni Ni2 1 -0.00000000 0.00000000 18.86180606 1 Ni Ni3 1 0.00000000 0.00000000 6.13077580 1 [/CIF]
CaHgNi2
R-3m
166
trigonal
-3m
7,917.804796
false
[CIF] data_Nb2CdSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40554066 _cell_length_b 4.63018475 _cell_length_c 4.77698257 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CdSe _chemical_formula_sum 'Nb2 Cd1 Se1' _cell_volume 75.32481032 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70277033 0.00000000 2.38849129 1 Nb Nb1 1 1.70277033 2.31509237 0.00000000 1 Nb Nb2 1 0.00000000 2.31509237 2.38849129 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdNb2Se
Pmmm
47
orthorhombic
mmm
8,315.034131
false
[CIF] data_MnNiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64781128 _cell_length_b 5.64781128 _cell_length_c 5.64781128 _cell_angle_alpha 153.01451507 _cell_angle_beta 153.01451507 _cell_angle_gamma 38.53359498 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNiOs _chemical_formula_sum 'Mn1 Ni1 Os1' _cell_volume 37.03233425 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.65238104 1 Ni Ni1 1 -0.00000000 0.00000000 3.59625050 1 Os Os2 1 0.00000000 0.00000000 7.07733046 1 [/CIF]
MnNiOs
I4mm
107
tetragonal
4mm
13,625.222674
false
[CIF] data_BeFeRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.64642059 _cell_length_b 2.64642059 _cell_length_c 5.89621399 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeFeRe _chemical_formula_sum 'Be1 Fe1 Re1' _cell_volume 35.76198374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.07825449 1 Fe Fe1 1 -0.00000000 1.52791164 1.90420153 1 Re Re2 1 1.32321029 0.76395582 3.91375797 1 [/CIF]
BeFeRe
P3m1
156
trigonal
3m
11,657.683371
false
[CIF] data_MgRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13062551 _cell_length_b 5.13062551 _cell_length_c 5.13062551 _cell_angle_alpha 146.33411993 _cell_angle_beta 128.69129196 _cell_angle_gamma 62.77999617 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgRu3 _chemical_formula_sum 'Mg1 Ru3' _cell_volume 57.81587827 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 -0.00000000 2.22125857 2.18545747 1 Ru Ru2 1 0.00000000 0.00000000 4.37971606 1 Ru Ru3 1 1.48573743 -0.00000000 2.19425859 1 [/CIF]
MgRu3
Immm
71
orthorhombic
mmm
9,406.610582
false
[CIF] data_Fe2Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.27747125 _cell_length_b 9.27747125 _cell_length_c 9.27747125 _cell_angle_alpha 16.83470375 _cell_angle_beta 16.83470375 _cell_angle_gamma 16.83470375 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2Si3 _chemical_formula_sum 'Fe2 Si3' _cell_volume 58.42034988 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.96754569 1 Fe Fe1 1 0.00000000 0.00000000 16.46439397 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 0.00000000 0.00000000 21.82025744 1 Si Si4 1 0.00000000 0.00000000 5.61168222 1 [/CIF]
Fe2Si3
R-3m
166
trigonal
-3m
5,569.580097
false
[CIF] data_BaTb2NiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64339367 _cell_length_b 6.64339367 _cell_length_c 6.64339367 _cell_angle_alpha 147.14021720 _cell_angle_beta 128.48338305 _cell_angle_gamma 62.46511689 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTb2NiO5 _chemical_formula_sum 'Ba1 Tb2 Ni1 O5' _cell_volume 123.26530121 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 2.88705854 0.00000000 1 Ni Ni1 1 1.87903006 0.00000000 0.00000000 1 O O2 1 0.00000000 1.49960926 3.99707928 1 O O3 1 -0.00000000 1.49960926 7.36405068 1 O O4 1 0.00000000 0.00000000 0.00000000 1 O O5 1 1.87903006 1.38744928 -1.68348570 1 O O6 1 1.87903006 1.38744928 1.68348570 1 Tb Tb7 1 -0.00000000 0.00000000 9.05451508 1 Tb Tb8 1 0.00000000 -0.00000000 2.30661488 1 [/CIF]
BaNiO5Tb2
Immm
71
orthorhombic
mmm
8,000.152279
false
[CIF] data_La3Pt4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.14450264 _cell_length_b 11.14450264 _cell_length_c 11.14450264 _cell_angle_alpha 158.87326936 _cell_angle_beta 158.87326936 _cell_angle_gamma 30.05203422 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Pt4 _chemical_formula_sum 'La3 Pt4' _cell_volume 179.70743807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 0.00000000 0.00000000 6.68997659 1 La La2 1 0.00000000 -0.00000000 14.83692751 1 Pt Pt3 1 -0.00000000 0.00000000 3.46596212 1 Pt Pt4 1 0.00000000 0.00000000 9.44041993 1 Pt Pt5 1 -0.00000000 0.00000000 12.08648417 1 Pt Pt6 1 -0.00000000 0.00000000 18.06094198 1 [/CIF]
La3Pt4
I4/mmm
139
tetragonal
4/mmm
11,061.046292
false
[CIF] data_LaGaPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22758781 _cell_length_b 5.22758781 _cell_length_c 5.22758781 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaGaPb _chemical_formula_sum 'La1 Ga1 Pb1' _cell_volume 101.01573125 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 1.84823140 1.84823140 1.84823140 1 Pb Pb2 1 3.69646279 3.69646279 3.69646279 1 [/CIF]
GaLaPb
F-43m
216
cubic
-43m
6,835.563243
false
[CIF] data_YTaTiBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67532126 _cell_length_b 4.67532126 _cell_length_c 4.67532126 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTaTiBe _chemical_formula_sum 'Y1 Ta1 Ti1 Be1' _cell_volume 72.26356423 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 4.95892705 4.95892706 4.95892706 1 Ti Ti2 1 3.30595137 3.30595137 3.30595137 1 Y Y3 1 1.65297569 1.65297568 1.65297569 1 [/CIF]
BeTaTiY
F-43m
216
cubic
-43m
7,507.971279
false
[CIF] data_CrGaP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96546215 _cell_length_b 3.96546215 _cell_length_c 3.96546215 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrGaP _chemical_formula_sum 'Cr1 Ga1 P1' _cell_volume 44.09267329 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.20600777 4.20600777 4.20600777 1 Ga Ga1 1 1.40200259 1.40200259 1.40200259 1 P P2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrGaP
F-43m
216
cubic
-43m
5,750.444317
false
[CIF] data_Cr3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63773034 _cell_length_b 4.63773034 _cell_length_c 4.63773034 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3Rh _chemical_formula_sum 'Cr6 Rh2' _cell_volume 99.75082108 _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 1.15943259 0.00000000 2.31886517 1 Cr Cr1 1 3.47829775 0.00000000 2.31886517 1 Cr Cr2 1 0.00000000 2.31886517 1.15943259 1 Cr Cr3 1 0.00000000 2.31886517 3.47829775 1 Cr Cr4 1 2.31886517 3.47829775 0.00000000 1 Cr Cr5 1 2.31886517 1.15943259 0.00000000 1 Rh Rh6 1 0.00000000 0.00000000 0.00000000 1 Rh Rh7 1 2.31886517 2.31886517 2.31886517 1 [/CIF]
Cr6Rh2
Pm-3n
223
cubic
m-3m
8,619.543465
false
[CIF] data_VOs2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27649091 _cell_length_b 5.27649091 _cell_length_c 2.67293749 _cell_angle_alpha 103.12051231 _cell_angle_beta 103.12051231 _cell_angle_gamma 119.92652347 _symmetry_Int_Tables_number 1 _chemical_formula_structural VOs2Rh _chemical_formula_sum 'V1 Os2 Rh1' _cell_volume 57.48233354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 0.71450369 2.28394129 1.19113860 1 Os Os1 1 0.71450369 -2.28394129 1.19113860 1 Rh Rh2 1 2.64117494 -0.00000000 0.00000000 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Os2RhV
C2/m
12
monoclinic
2/m
15,434.96223
false
[CIF] data_TaMo2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01182020 _cell_length_b 4.36274170 _cell_length_c 5.90873378 _cell_angle_alpha 90.00000000 _cell_angle_beta 96.17547483 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMo2Pb _chemical_formula_sum 'Ta1 Mo2 Pb1' _cell_volume 77.18900794 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 1.07867042 2.18137085 1.17484796 1 Mo Mo1 1 1.29752481 2.18137085 4.69959804 1 Pb Pb2 1 -0.31781249 0.00000000 2.93722300 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mo2PbTa
P2/m
10
monoclinic
2/m
12,478.789425
false
[CIF] data_NaNiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70979459 _cell_length_b 2.70979459 _cell_length_c 8.27760039 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaNiRh2 _chemical_formula_sum 'Na1 Ni1 Rh2' _cell_volume 60.78230974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.00000000 4.13880019 1 Rh Rh2 1 1.35489730 1.35489730 5.83839477 1 Rh Rh3 1 1.35489730 1.35489730 2.43920562 1 [/CIF]
NaNiRh2
P4/mmm
123
tetragonal
4/mmm
7,854.181613
false
[CIF] data_B2TeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39033603 _cell_length_b 4.39033603 _cell_length_c 3.16132003 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2TeSe _chemical_formula_sum 'B2 Te1 Se1' _cell_volume 60.93460309 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.19516802 0.00000000 1.58066002 1 B B1 1 0.00000000 2.19516802 1.58066002 1 Se Se2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 2.19516802 2.19516802 0.00000000 1 [/CIF]
B2SeTe
P4/mmm
123
tetragonal
4/mmm
6,218.22587
false
[CIF] data_Al2InHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17861973 _cell_length_b 4.33594330 _cell_length_c 6.25485676 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2InHg _chemical_formula_sum 'Al2 In1 Hg1' _cell_volume 86.20640566 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58930986 2.16797165 1.60897458 1 Al Al1 1 1.58930986 2.16797165 4.64588218 1 Hg Hg2 1 0.00000000 0.00000000 3.12742838 1 In In3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2HgIn
Pmmm
47
orthorhombic
mmm
7,114.959719
false
[CIF] data_KMn2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12055634 _cell_length_b 5.12055634 _cell_length_c 5.12055634 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMn2Sn _chemical_formula_sum 'K1 Mn2 Sn1' _cell_volume 94.93720646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 3.62078011 3.62078011 3.62078011 1 Mn Mn2 1 1.81039006 1.81039006 1.81039006 1 Sn Sn3 1 5.43117016 5.43117017 5.43117017 1 [/CIF]
KMn2Sn
F-43m
216
cubic
-43m
4,682.046204
false
[CIF] data_TiSiHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65041562 _cell_length_b 5.65041562 _cell_length_c 5.65041562 _cell_angle_alpha 138.97960046 _cell_angle_beta 138.97960046 _cell_angle_gamma 59.40595852 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSiHg2 _chemical_formula_sum 'Ti1 Si1 Hg2' _cell_volume 76.94633113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 -0.00000000 1.97975941 2.45399175 1 Hg Hg1 1 1.97975941 0.00000000 2.45399175 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 -0.00000000 0.00000000 4.90798350 1 [/CIF]
Hg2SiTi
I4/mmm
139
tetragonal
4/mmm
10,296.750274
false
[CIF] data_BaNiCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15463112 _cell_length_b 5.15463112 _cell_length_c 5.15463112 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNiCl2 _chemical_formula_sum 'Ba1 Ni1 Cl2' _cell_volume 96.84512778 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.46731193 5.46731193 5.46731193 1 Cl Cl1 1 1.82243731 1.82243731 1.82243731 1 Cl Cl2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 3.64487462 3.64487462 3.64487462 1 [/CIF]
BaCl2Ni
F-43m
216
cubic
-43m
4,576.809647
false
[CIF] data_SbPdSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86867574 _cell_length_b 4.86867574 _cell_length_c 4.86867574 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbPdSe2 _chemical_formula_sum 'Sb1 Pd1 Se2' _cell_volume 81.60514759 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 3.44267363 3.44267363 3.44267363 1 Sb Sb1 1 1.72133681 1.72133681 1.72133681 1 Se Se2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 5.16401045 5.16401045 5.16401045 1 [/CIF]
PdSbSe2
F-43m
216
cubic
-43m
7,856.540336
false
[CIF] data_YZr2U _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18711308 _cell_length_b 5.18711308 _cell_length_c 5.18711308 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZr2U _chemical_formula_sum 'Y1 Zr2 U1' _cell_volume 98.68750045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 3.66784283 3.66784283 3.66784283 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 1.83392142 1.83392142 1.83392142 1 Zr Zr3 1 5.50176425 5.50176425 5.50176425 1 [/CIF]
UYZr2
Fm-3m
225
cubic
m-3m
8,570.993986
false
[CIF] data_GaMoPtPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65042775 _cell_length_b 4.65042775 _cell_length_c 4.65042775 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaMoPtPb _chemical_formula_sum 'Ga1 Mo1 Pt1 Pb1' _cell_volume 71.11540826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 4.93252350 4.93252350 4.93252350 1 Pb Pb2 1 3.28834900 3.28834900 3.28834900 1 Pt Pt3 1 1.64417450 1.64417450 1.64417450 1 [/CIF]
GaMoPbPt
F-43m
216
cubic
-43m
13,261.983796
false
[CIF] data_Ru5Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38213946 _cell_length_b 7.31625761 _cell_length_c 7.31625761 _cell_angle_alpha 21.84317608 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru5Au _chemical_formula_sum 'Ru5 Au1' _cell_volume 87.27418406 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.19106973 -0.00000000 0.01183909 1 Ru Ru1 1 0.00000000 -0.00000000 11.17349570 1 Ru Ru2 1 2.19106973 -0.00000000 9.67037200 1 Ru Ru3 1 0.00000000 -0.00000000 6.32604913 1 Ru Ru4 1 2.19106973 -0.00000000 4.70539728 1 Ru Ru5 1 0.00000000 -0.00000000 1.63697202 1 [/CIF]
AuRu5
Amm2
38
orthorhombic
mm2
13,362.761422
false
[CIF] data_BeGaBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32850284 _cell_length_b 5.32850284 _cell_length_c 5.32850284 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeGaBi2 _chemical_formula_sum 'Be1 Ga1 Bi2' _cell_volume 106.97951048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.76782049 3.76782049 3.76782049 1 Bi Bi2 1 5.65173074 5.65173074 5.65173074 1 Ga Ga3 1 1.88391025 1.88391025 1.88391025 1 [/CIF]
BeBi2Ga
F-43m
216
cubic
-43m
7,709.729448
false
[CIF] data_Ca2MnIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97374536 _cell_length_b 4.97374536 _cell_length_c 4.97374536 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2MnIr _chemical_formula_sum 'Ca2 Mn1 Ir1' _cell_volume 87.00328335 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.27545361 5.27545361 5.27545361 1 Ca Ca1 1 1.75848454 1.75848454 1.75848454 1 Ir Ir2 1 3.51696907 3.51696907 3.51696907 1 Mn Mn3 1 0.00000000 -0.00000000 0.00000000 1 [/CIF]
Ca2IrMn
Fm-3m
225
cubic
m-3m
6,247.037539
false
[CIF] data_FeH16PdC20(SN6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.02519162 _cell_length_b 7.50913362 _cell_length_c 12.38228904 _cell_angle_alpha 100.88023574 _cell_angle_beta 100.55030827 _cell_angle_gamma 93.01133441 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeH16PdC20(SN6)2 _chemical_formula_sum 'Fe1 H16 Pd1 C20 S2 N12' _cell_volume 628.04645650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.08128865 2.59184512 5.96188061 1 H H1 1 -0.42646796 -1.13177502 11.43895708 1 H H2 1 4.75704697 6.19221208 0.48717427 1 H H3 1 1.87523323 0.04511372 3.90666476 1 H H4 1 2.39628174 5.07513950 8.03072625 1 H H5 1 2.23897591 2.96238705 0.85153893 1 H H6 1 2.18698764 2.09694382 11.04146200 1 H H7 1 -1.08566307 5.37846276 9.00601753 1 H H8 1 5.40660298 -0.31813657 2.93134995 1 H H9 1 -1.38645888 3.06246234 7.79124839 1 H H10 1 5.69055848 1.99742330 4.14816580 1 H H11 1 5.14413041 0.52840512 8.43628076 1 H H12 1 -0.79998212 4.54366704 3.49128635 1 H H13 1 -1.94694762 0.08628133 10.15719826 1 H H14 1 6.31413554 4.96524437 1.76730489 1 H H15 1 -0.36901042 0.25270029 9.31837734 1 H H16 1 4.72557598 4.81044421 2.58776117 1 Pd Pd17 1 -1.42518706 6.15402169 5.94357045 1 C C18 1 4.56752857 0.00366261 6.03589606 1 C C19 1 0.00876531 4.78142538 5.86223764 1 C C20 1 0.20667102 0.18256041 6.13585308 1 C C21 1 4.26129970 4.72105595 5.76992024 1 C C22 1 -0.46606058 -2.14564048 11.85515755 1 C C23 1 4.83163800 7.20599223 0.07516231 1 C C24 1 1.97798496 0.99825607 3.40346280 1 C C25 1 2.31334201 4.11232914 8.51972347 1 C C26 1 2.15786986 2.49902380 1.82550545 1 C C27 1 2.20648286 2.58125663 10.07440902 1 C C28 1 -1.02530298 4.30087887 10.90593091 1 C C29 1 5.39625764 0.75482617 1.02815716 1 C C30 1 -1.12965556 4.42073330 9.52378482 1 C C31 1 5.46990500 0.63815344 2.41256606 1 C C32 1 -1.31996786 2.10825061 9.74107152 1 C C33 1 5.67744804 2.94893029 2.19330147 1 C C34 1 -1.29617575 3.18063123 8.86906414 1 C C35 1 5.62741919 1.87929707 3.06828576 1 C C36 1 -1.38962362 0.66157752 9.40602248 1 C C37 1 5.74607897 4.39818571 2.51669778 1 S S38 1 -1.15613254 2.63544435 11.38158110 1 S S39 1 5.54736493 2.41837996 0.55103416 1 N N40 1 0.85096494 1.16088697 6.16580971 1 N N41 1 3.44244681 3.88401384 5.75556133 1 N N42 1 3.77650839 0.86056362 6.11292247 1 N N43 1 0.78457694 3.90159956 5.83352140 1 N N44 1 2.08281935 2.19444266 3.96075373 1 N N45 1 2.16943251 2.92741484 7.94514093 1 N N46 1 1.88354100 0.06237091 1.20475719 1 N N47 1 2.50307464 5.00761509 10.72624632 1 N N48 1 2.20359335 3.14629928 2.97047920 1 N N49 1 2.09725802 1.95641652 8.92143407 1 N N50 1 2.01299702 1.14474686 2.04732319 1 N N51 1 2.34451552 3.93946785 9.87256993 1 [/CIF]
C20H16FeN12PdS2
P1
1
triclinic
1
1,720.742331
true
[CIF] data_Hf2TaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29901988 _cell_length_b 5.29901988 _cell_length_c 3.18669046 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 129.54671373 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TaC _chemical_formula_sum 'Hf2 Ta1 C1' _cell_volume 68.99933521 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 2.25844227 -3.28144499 1.59334523 1 Hf Hf2 1 2.25844227 3.28144499 1.59334523 1 Ta Ta3 1 2.25844227 -0.00000000 0.00000000 1 [/CIF]
CHf2Ta
Cmmm
65
orthorhombic
mmm
13,234.832205
false
[CIF] data_YTaCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69592961 _cell_length_b 4.69592961 _cell_length_c 3.21747263 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTaCu2 _chemical_formula_sum 'Y1 Ta1 Cu2' _cell_volume 70.95091780 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.34796480 1.60873632 1 Cu Cu1 1 2.34796480 0.00000000 1.60873632 1 Ta Ta2 1 2.34796480 2.34796480 0.00000000 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cu2TaY
P4/mmm
123
tetragonal
4/mmm
9,290.484255
false