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_TiCuW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55719627 _cell_length_b 4.55719627 _cell_length_c 4.55719627 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCuW3 _chemical_formula_sum 'Ti1 Cu1 W3' _cell_volume 94.64402459 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 2.27859814 2.27859814 2.27859814 1 W W1 1 0.00000000 2.27859814 0.00000000 1 W W2 1 0.00000000 0.00000000 2.27859814 1 W W3 1 2.27859814 0.00000000 0.00000000 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CuTiW3
Pm-3m
221
cubic
m-3m
11,631.227114
false
[CIF] data_BaMn2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05156216 _cell_length_b 3.05156216 _cell_length_c 7.91255376 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMn2Al _chemical_formula_sum 'Ba1 Mn2 Al1' _cell_volume 73.68195078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.29326240 1 Ba Ba1 1 1.52578108 1.52578108 6.05550461 1 Mn Mn2 1 0.00000000 0.00000000 0.75003374 1 Mn Mn3 1 1.52578108 1.52578108 1.77002989 1 [/CIF]
AlBaMn2
P4mm
99
tetragonal
4mm
6,179.183402
false
[CIF] data_TiGaHgOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53618791 _cell_length_b 4.53618791 _cell_length_c 4.53618791 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGaHgOs _chemical_formula_sum 'Ti1 Ga1 Hg1 Os1' _cell_volume 66.00215439 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.20756923 3.20756923 3.20756923 1 Hg Hg1 1 1.60378461 1.60378461 1.60378461 1 Os Os2 1 4.81135384 4.81135384 4.81135384 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GaHgOsTi
F-43m
216
cubic
-43m
12,791.016819
false
[CIF] data_KBe4As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98691361 _cell_length_b 4.98691361 _cell_length_c 4.98691361 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBe4As _chemical_formula_sum 'K1 Be4 As1' _cell_volume 87.69615179 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.76314021 1.76314021 1.76314021 1 Be Be1 1 2.64847091 2.64847091 4.40408995 1 Be Be2 1 2.64847091 4.40408995 2.64847091 1 Be Be3 1 4.40408995 2.64847091 2.64847091 1 Be Be4 1 4.40408995 4.40408995 4.40408995 1 K K5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsBe4K
F-43m
216
cubic
-43m
2,841.570746
false
[CIF] data_NiOs2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87659458 _cell_length_b 2.87659458 _cell_length_c 6.93084875 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiOs2Se _chemical_formula_sum 'Ni1 Os2 Se1' _cell_volume 57.35136213 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 5.11042861 1 Os Os1 1 1.43829729 1.43829729 0.00735675 1 Os Os2 1 0.00000000 0.00000000 1.66501893 1 Se Se3 1 1.43829729 1.43829729 3.61346883 1 [/CIF]
NiOs2Se
P4mm
99
tetragonal
4mm
15,001.344513
false
[CIF] data_B2TePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18337548 _cell_length_b 4.18337548 _cell_length_c 3.20767615 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2TePd _chemical_formula_sum 'B2 Te1 Pd1' _cell_volume 56.13635477 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.09168774 0.00000000 1.60383808 1 B B1 1 0.00000000 2.09168774 1.60383808 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 2.09168774 2.09168774 0.00000000 1 [/CIF]
B2PdTe
P4/mmm
123
tetragonal
4/mmm
7,562.007363
false
[CIF] data_ScGaCuOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40215282 _cell_length_b 4.40215282 _cell_length_c 4.40215282 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScGaCuOs _chemical_formula_sum 'Sc1 Ga1 Cu1 Os1' _cell_volume 60.32264092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 1.55639606 1.55639606 1.55639606 1 Ga Ga1 1 4.66918817 4.66918817 4.66918817 1 Os Os2 1 3.11279211 3.11279211 3.11279211 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CuGaOsSc
F-43m
216
cubic
-43m
10,142.688821
false
[CIF] data_Li2GaP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41510225 _cell_length_b 4.41510225 _cell_length_c 4.41510225 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2GaP _chemical_formula_sum 'Li2 Ga1 P1' _cell_volume 60.85654599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.12194874 3.12194874 3.12194874 1 Li Li1 1 1.56097437 1.56097437 1.56097437 1 Li Li2 1 4.68292311 4.68292311 4.68292311 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GaLi2P
Fm-3m
225
cubic
m-3m
3,126.409943
false
[CIF] data_AlTcBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80891299 _cell_length_b 3.22404720 _cell_length_c 7.82475197 _cell_angle_alpha 90.00000000 _cell_angle_beta 98.45805053 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTcBr2 _chemical_formula_sum 'Al1 Tc1 Br2' _cell_volume 95.04377604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 2.56930546 0.00000000 2.50548800 1 Br Br1 1 0.02942688 1.61202360 0.70981044 1 Br Br2 1 0.71422390 0.00000000 5.16150954 1 Tc Tc3 1 0.67405476 1.61202360 3.23266482 1 [/CIF]
AlBr2Tc
Pm
6
monoclinic
m
4,991.478189
false
[CIF] data_Rb2LiNbS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.09389476 _cell_length_b 11.47776050 _cell_length_c 11.96100855 _cell_angle_alpha 71.54022773 _cell_angle_beta 87.75222536 _cell_angle_gamma 83.80645434 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2LiNbS4 _chemical_formula_sum 'Rb8 Li4 Nb4 S16' _cell_volume 918.37401959 _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 Li Li0 1 6.13405912 5.71703229 0.80476413 1 Li Li1 1 1.46825786 1.68744496 4.71701226 1 Li Li2 1 7.33306502 13.48196645 6.62839367 1 Li Li3 1 2.66726376 9.45237912 10.54064180 1 Nb Nb4 1 1.84186407 2.68870247 0.16429906 1 Nb Nb5 1 6.06810612 4.93894131 5.50990819 1 Nb Nb6 1 2.73321676 10.23047010 5.83549774 1 Nb Nb7 1 6.95945882 12.48070893 11.18110687 1 Rb Rb8 1 2.87369046 10.18724404 1.62886367 1 Rb Rb9 1 5.08810781 2.05513846 2.83795833 1 Rb Rb10 1 2.47036148 5.32539938 3.14082882 1 Rb Rb11 1 6.29581620 8.73084308 3.96057332 1 Rb Rb12 1 2.50550668 6.43856832 7.38483262 1 Rb Rb13 1 6.33096140 9.84401203 8.20457711 1 Rb Rb14 1 3.71321507 13.11427295 8.50744760 1 Rb Rb15 1 5.92763243 4.98216736 9.71654226 1 S S16 1 3.77192599 3.91187471 0.06006859 1 S S17 1 1.03817813 7.35322704 0.68125895 1 S S18 1 6.34680285 10.59455756 1.12862317 1 S S19 1 1.45085779 2.10820832 2.34246872 1 S S20 1 6.00897636 5.41655517 3.27118833 1 S S21 1 2.72615807 8.34210548 4.56163556 1 S S22 1 7.97950441 11.50459302 5.29993683 1 S S23 1 4.52510295 11.54073112 5.31199394 1 S S24 1 4.27621993 3.62868029 6.03341200 1 S S25 1 0.82181847 3.66481839 6.04546910 1 S S26 1 6.07516482 6.82730593 6.78377037 1 S S27 1 2.79234652 9.75285624 8.07421760 1 S S28 1 7.35046510 13.06120309 9.00293722 1 S S29 1 2.45452003 4.57485384 10.21678276 1 S S30 1 7.76314475 7.81618437 10.66414698 1 S S31 1 5.02939689 11.25753670 11.28533734 1 [/CIF]
Li4Nb4Rb8S16
P-1
2
triclinic
-1
2,886.085379
false
[CIF] data_In2HgSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01441012 _cell_length_b 4.25170097 _cell_length_c 5.80121415 _cell_angle_alpha 90.00000000 _cell_angle_beta 109.52836992 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2HgSe _chemical_formula_sum 'In2 Hg1 Se1' _cell_volume 116.56597552 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.07609747 2.12585048 1.27776071 1 In In1 1 0.07518591 0.00000000 0.09872063 1 In In2 1 -0.09525537 2.12585048 3.80420425 1 Se Se3 1 1.55679844 0.00000000 3.02057281 1 [/CIF]
HgIn2Se
Pm
6
monoclinic
m
7,253.602446
false
[CIF] data_Sr2CdAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99282613 _cell_length_b 3.99282613 _cell_length_c 7.64310731 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CdAs _chemical_formula_sum 'Sr2 Cd1 As1' _cell_volume 121.85146504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 0.00000000 0.00000000 3.82155366 1 Sr Sr2 1 1.99641307 1.99641307 5.98897838 1 Sr Sr3 1 1.99641307 1.99641307 1.65412893 1 [/CIF]
AsCdSr2
P4/mmm
123
tetragonal
4/mmm
4,940.982585
false
[CIF] data_NaFeAgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52849959 _cell_length_b 4.52849959 _cell_length_c 4.52849959 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaFeAgPt _chemical_formula_sum 'Na1 Fe1 Ag1 Pt1' _cell_volume 65.66712474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 4.80319915 4.80319916 4.80319916 1 Fe Fe1 1 3.20213277 3.20213277 3.20213277 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 1.60106638 1.60106638 1.60106639 1 [/CIF]
AgFeNaPt
F-43m
216
cubic
-43m
9,654.331297
false
[CIF] data_Be2SiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52852136 _cell_length_b 7.52852136 _cell_length_c 7.52852136 _cell_angle_alpha 20.96354936 _cell_angle_beta 20.96354936 _cell_angle_gamma 20.96354936 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2SiOs _chemical_formula_sum 'Be2 Si1 Os1' _cell_volume 47.82925507 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 22.04241325 1 Be Be1 1 0.00000000 0.00000000 5.57231072 1 Os Os2 1 0.00000000 -0.00000000 11.08064017 1 Si Si3 1 -0.00000000 0.00000000 16.50867514 1 [/CIF]
Be2OsSi
R3m
160
trigonal
3m
8,205.262153
false
[CIF] data_BeSnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26689504 _cell_length_b 4.26689504 _cell_length_c 3.36845477 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSnPd2 _chemical_formula_sum 'Be1 Sn1 Pd2' _cell_volume 61.32741230 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 2.13344752 1.68422739 1 Pd Pd2 1 2.13344752 0.00000000 1.68422739 1 Sn Sn3 1 2.13344752 2.13344752 0.00000000 1 [/CIF]
BePd2Sn
P4/mmm
123
tetragonal
4/mmm
9,221.272945
false
[CIF] data_InBiIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11567489 _cell_length_b 3.11567489 _cell_length_c 8.44655092 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InBiIr2 _chemical_formula_sum 'In1 Bi1 Ir2' _cell_volume 81.99430197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.55783745 1.55783745 3.76386941 1 In In1 1 0.00000000 0.00000000 6.83646668 1 Ir Ir2 1 1.55783745 1.55783745 0.15679003 1 Ir Ir3 1 0.00000000 0.00000000 1.91270025 1 [/CIF]
BiInIr2
P4mm
99
tetragonal
4mm
14,343.040189
false
[CIF] data_ZrFe2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74729588 _cell_length_b 3.74729588 _cell_length_c 4.27972332 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrFe2Ru _chemical_formula_sum 'Zr1 Fe2 Ru1' _cell_volume 60.09684384 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.87364794 2.13986166 1 Fe Fe1 1 1.87364794 0.00000000 2.13986166 1 Ru Ru2 1 1.87364794 1.87364794 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Fe2RuZr
P4/mmm
123
tetragonal
4/mmm
8,399.397961
false
[CIF] data_In2RuSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.77772880 _cell_length_b 6.77772880 _cell_length_c 6.77772880 _cell_angle_alpha 153.57577012 _cell_angle_beta 140.28783792 _cell_angle_gamma 48.33396764 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2RuSe _chemical_formula_sum 'In2 Ru1 Se1' _cell_volume 88.20916362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.30211449 6.15592766 1 In In1 1 0.00000000 0.00000000 3.85142180 1 Ru Ru2 1 -0.00000000 2.30211449 0.20209417 1 Se Se3 1 -0.00000000 -0.00000000 8.34166462 1 [/CIF]
In2RuSe
Imm2
44
orthorhombic
mm2
7,711.969702
false
[CIF] data_CaLaAlRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95375856 _cell_length_b 4.95375856 _cell_length_c 4.95375856 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLaAlRu _chemical_formula_sum 'Ca1 La1 Al1 Ru1' _cell_volume 85.95863482 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 5.25425441 5.25425441 5.25425441 1 La La2 1 3.50283627 3.50283627 3.50283627 1 Ru Ru3 1 1.75141813 1.75141813 1.75141813 1 [/CIF]
AlCaLaRu
F-43m
216
cubic
-43m
5,931.267145
false
[CIF] data_CaMgRuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92519126 _cell_length_b 4.92519126 _cell_length_c 4.92519126 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMgRuPb _chemical_formula_sum 'Ca1 Mg1 Ru1 Pb1' _cell_volume 84.48007740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 1.74131807 1.74131807 1.74131807 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 5.22395421 5.22395421 5.22395421 1 Ru Ru3 1 3.48263614 3.48263614 3.48263614 1 [/CIF]
CaMgPbRu
F-43m
216
cubic
-43m
7,324.86148
false
[CIF] data_NbV2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.63608600 _cell_length_b 2.63608600 _cell_length_c 8.01418004 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV2Co _chemical_formula_sum 'Nb1 V2 Co1' _cell_volume 55.69013158 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 4.00709002 1 V V2 1 1.31804300 1.31804300 6.34023630 1 V V3 1 1.31804300 1.31804300 1.67394374 1 [/CIF]
CoNbV2
P4/mmm
123
tetragonal
4/mmm
7,565.366357
false
[CIF] data_TiGaOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34410614 _cell_length_b 4.34410614 _cell_length_c 4.34410614 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGaOs2 _chemical_formula_sum 'Ti1 Ga1 Os2' _cell_volume 57.96772901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.07174691 3.07174691 3.07174691 1 Os Os1 1 4.60762037 4.60762037 4.60762037 1 Os Os2 1 1.53587346 1.53587346 1.53587346 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GaOs2Ti
Fm-3m
225
cubic
m-3m
14,267.114746
false
[CIF] data_CdRh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18818657 _cell_length_b 4.18818657 _cell_length_c 3.64083969 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdRh2W _chemical_formula_sum 'Cd1 Rh2 W1' _cell_volume 63.86362948 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 2.09409329 1.82041984 1 Rh Rh2 1 2.09409329 0.00000000 1.82041984 1 W W3 1 2.09409329 2.09409329 0.00000000 1 [/CIF]
CdRh2W
P4/mmm
123
tetragonal
4/mmm
13,054.277868
false
[CIF] data_Mg2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56252949 _cell_length_b 5.56252949 _cell_length_c 5.56252949 _cell_angle_alpha 143.57042332 _cell_angle_beta 143.57042332 _cell_angle_gamma 52.47014611 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2V _chemical_formula_sum 'Mg2 V1' _cell_volume 60.33734946 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.40150694 1 Mg Mg1 1 -0.00000000 0.00000000 6.57753678 1 V V2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mg2V
I4/mmm
139
tetragonal
4/mmm
2,739.748371
false
[CIF] data_CuGePb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65123149 _cell_length_b 3.65123149 _cell_length_c 7.13686773 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuGePb2 _chemical_formula_sum 'Cu1 Ge1 Pb2' _cell_volume 95.14509072 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.63591844 1 Ge Ge1 1 1.82561575 1.82561575 5.16591729 1 Pb Pb2 1 0.00000000 0.00000000 6.91186827 1 Pb Pb3 1 1.82561575 1.82561575 2.12846532 1 [/CIF]
CuGePb2
P4mm
99
tetragonal
4mm
9,609.21426
false
[CIF] data_AlIn2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75577719 _cell_length_b 4.75577719 _cell_length_c 4.75577719 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlIn2Ni _chemical_formula_sum 'Al1 In2 Ni1' _cell_volume 76.05880549 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 1.68142115 1.68142115 1.68142115 1 In In2 1 5.04426345 5.04426345 5.04426345 1 Ni Ni3 1 3.36284230 3.36284230 3.36284230 1 [/CIF]
AlIn2Ni
Fm-3m
225
cubic
m-3m
6,883.964694
false
[CIF] data_BiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83032398 _cell_length_b 3.83032398 _cell_length_c 4.15908622 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiRh2 _chemical_formula_sum 'Bi1 Rh2' _cell_volume 61.01954184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 0.00000000 1.91516199 2.07954311 1 Rh Rh2 1 1.91516199 0.00000000 2.07954311 1 [/CIF]
BiRh2
P4/mmm
123
tetragonal
4/mmm
11,287.815402
false
[CIF] data_BeV2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10732879 _cell_length_b 3.10732879 _cell_length_c 5.96968234 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeV2Hg _chemical_formula_sum 'Be1 V2 Hg1' _cell_volume 57.64022133 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 2.76890415 1 Hg Hg1 1 1.55366439 1.55366439 4.35241653 1 V V2 1 0.00000000 0.00000000 0.35777930 1 V V3 1 1.55366439 1.55366439 1.47542353 1 [/CIF]
BeHgV2
P4mm
99
tetragonal
4mm
8,973.478961
false
[CIF] data_SrY2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00108216 _cell_length_b 5.00108216 _cell_length_c 4.30847574 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrY2Pt _chemical_formula_sum 'Sr1 Y2 Pt1' _cell_volume 107.75852331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 2.50054108 2.50054108 0.00000000 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 0.00000000 2.50054108 2.15423787 1 Y Y3 1 2.50054108 0.00000000 2.15423787 1 [/CIF]
PtSrY2
P4/mmm
123
tetragonal
4/mmm
7,096.464513
false
[CIF] data_HfAlCrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41802823 _cell_length_b 4.41802823 _cell_length_c 4.41802823 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlCrRu _chemical_formula_sum 'Hf1 Al1 Cr1 Ru1' _cell_volume 60.97761893 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.12401772 3.12401772 3.12401772 1 Ru Ru1 1 1.56200886 1.56200886 1.56200886 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Hf Hf3 1 4.68602658 4.68602658 4.68602658 1 [/CIF]
AlCrHfRu
F-43m
216
cubic
-43m
9,763.676677
false
[CIF] data_Be2CdPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99091292 _cell_length_b 2.99091292 _cell_length_c 5.92362302 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CdPd _chemical_formula_sum 'Be2 Cd1 Pd1' _cell_volume 52.99012571 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 1.49545646 1.49545646 1.16800056 1 Be Be1 1 1.49545646 1.49545646 4.75562246 1 Cd Cd2 1 0.00000000 0.00000000 2.96181151 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2CdPd
P4/mmm
123
tetragonal
4/mmm
7,422.280657
false
[CIF] data_MgP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98019119 _cell_length_b 2.98019119 _cell_length_c 8.30809843 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgP _chemical_formula_sum 'Mg2 P2' _cell_volume 73.78870462 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 1.49009560 0.00000000 5.44152524 1 Mg Mg1 1 0.00000000 1.49009560 2.86657319 1 P P2 1 1.49009560 0.00000000 1.19389202 1 P P3 1 0.00000000 1.49009560 7.11420641 1 [/CIF]
Mg2P2
P4/nmm
129
tetragonal
4/mmm
2,487.98361
false
[CIF] data_LaNb4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57068699 _cell_length_b 5.57068699 _cell_length_c 5.57068699 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNb4W _chemical_formula_sum 'La1 Nb4 W1' _cell_volume 122.23941796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 4.92393099 4.92393099 2.95421011 1 Nb Nb2 1 4.92393099 2.95421011 4.92393099 1 Nb Nb3 1 2.95421011 4.92393099 4.92393099 1 Nb Nb4 1 2.95421011 2.95421011 2.95421011 1 W W5 1 5.90860583 5.90860583 5.90860583 1 [/CIF]
LaNb4W
F-43m
216
cubic
-43m
9,432.556002
false
[CIF] data_BeSn2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79594371 _cell_length_b 4.79594371 _cell_length_c 4.79594371 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSn2Pd _chemical_formula_sum 'Be1 Sn2 Pd1' _cell_volume 78.00226860 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 5.08686648 5.08686648 5.08686648 1 Sn Sn2 1 3.39124432 3.39124432 3.39124432 1 Sn Sn3 1 1.69562216 1.69562216 1.69562216 1 [/CIF]
BePdSn2
F-43m
216
cubic
-43m
7,511.63836
false
[CIF] data_AgP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53883641 _cell_length_b 4.53883641 _cell_length_c 4.39019837 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 122.58546042 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgP _chemical_formula_sum 'Ag2 P2' _cell_volume 76.20597695 _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 Ag Ag0 1 2.18016102 2.98013739 3.29264878 1 Ag Ag1 1 2.18016102 -2.98013739 1.09754959 1 P P2 1 2.18016102 0.47677509 3.29264878 1 P P3 1 2.18016102 -0.47677509 1.09754959 1 [/CIF]
Ag2P2
Cmcm
63
orthorhombic
mmm
6,050.772163
false
[CIF] data_BaBeAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98547139 _cell_length_b 3.69382859 _cell_length_c 6.81124098 _cell_angle_alpha 90.00000000 _cell_angle_beta 106.13066870 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBeAu2 _chemical_formula_sum 'Ba1 Be1 Au2' _cell_volume 96.32501542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.00864190 1.84691429 1.07271931 1 Au Au1 1 -0.91553003 1.84691429 5.47036705 1 Ba Ba2 1 1.04655594 0.00000000 3.27154318 1 Be Be3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au2BaBe
P2/m
10
monoclinic
2/m
9,313.710359
false
[CIF] data_TiGa2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66986963 _cell_length_b 4.66986963 _cell_length_c 4.66986963 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGa2Cl _chemical_formula_sum 'Ti1 Ga2 Cl1' _cell_volume 72.01107105 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 3.30209648 3.30209648 3.30209648 1 Ga Ga2 1 4.95314472 4.95314472 4.95314472 1 Ti Ti3 1 1.65104824 1.65104824 1.65104824 1 [/CIF]
ClGa2Ti
F-43m
216
cubic
-43m
5,136.871877
false
[CIF] data_Ti(TlMo)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42607871 _cell_length_b 7.42607871 _cell_length_c 7.42607871 _cell_angle_alpha 148.73848468 _cell_angle_beta 148.73848468 _cell_angle_gamma 44.79638602 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti(TlMo)2 _chemical_formula_sum 'Ti1 Tl2 Mo2' _cell_volume 109.94784913 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.97491391 1 Mo Mo1 1 0.00000000 -0.00000000 5.75676781 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 -0.00000000 2.00085910 3.43292043 1 Tl Tl4 1 2.00085910 -0.00000000 3.43292043 1 [/CIF]
Mo2TiTl2
I4/mmm
139
tetragonal
4/mmm
9,795.085562
false
[CIF] data_BaFeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15883241 _cell_length_b 4.89513557 _cell_length_c 5.09924581 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaFeCl2 _chemical_formula_sum 'Ba1 Fe1 Cl2' _cell_volume 103.81069331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 2.07941620 2.44756778 0.00000000 1 Cl Cl1 1 0.00000000 2.44756778 2.54962291 1 Cl Cl2 1 0.00000000 0.00000000 0.00000000 1 Fe Fe3 1 2.07941620 0.00000000 2.54962291 1 [/CIF]
BaCl2Fe
Pmmm
47
orthorhombic
mmm
4,224.148993
false
[CIF] data_LaMgZr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06005373 _cell_length_b 6.06005373 _cell_length_c 6.06005373 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgZr4 _chemical_formula_sum 'La1 Mg1 Zr4' _cell_volume 157.36727602 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.42765764 6.42765764 6.42765764 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 5.33801495 5.33801495 3.23219523 1 Zr Zr3 1 5.33801495 3.23219523 5.33801495 1 Zr Zr4 1 3.23219523 5.33801495 5.33801495 1 Zr Zr5 1 3.23219523 3.23219523 3.23219523 1 [/CIF]
LaMgZr4
F-43m
216
cubic
-43m
5,572.578029
false
[CIF] data_Na2TcAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00124460 _cell_length_b 4.00124460 _cell_length_c 4.91607488 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2TcAs _chemical_formula_sum 'Na2 Tc1 As1' _cell_volume 78.70615407 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Na Na1 1 2.00062230 2.00062230 1.21985078 1 Na Na2 1 2.00062230 2.00062230 3.69622410 1 Tc Tc3 1 0.00000000 0.00000000 2.45803744 1 [/CIF]
AsNa2Tc
P4/mmm
123
tetragonal
4/mmm
4,637.485812
false
[CIF] data_TaMoBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39408938 _cell_length_b 4.39408938 _cell_length_c 4.39408938 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMoBr _chemical_formula_sum 'Ta1 Mo1 Br1' _cell_volume 59.99176827 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 -0.00000000 -0.00000000 0.00000000 1 Mo Mo1 1 1.55354520 1.55354520 1.55354520 1 Ta Ta2 1 3.10709040 3.10709040 3.10709040 1 [/CIF]
BrMoTa
F-43m
216
cubic
-43m
9,876.356095
false
[CIF] data_TiZn4Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01837625 _cell_length_b 5.01837625 _cell_length_c 5.01837625 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZn4Cu _chemical_formula_sum 'Ti1 Zn4 Cu1' _cell_volume 89.36648180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.32279182 5.32279182 5.32279182 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 4.43881286 4.43881286 2.65824290 1 Zn Zn3 1 4.43881286 2.65824290 4.43881286 1 Zn Zn4 1 2.65824290 4.43881286 4.43881286 1 Zn Zn5 1 2.65824290 2.65824290 2.65824290 1 [/CIF]
CuTiZn4
F-43m
216
cubic
-43m
6,929.553489
false
[CIF] data_Na4ZrCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32761264 _cell_length_b 6.32761264 _cell_length_c 6.32761264 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4ZrCl _chemical_formula_sum 'Na4 Zr1 Cl1' _cell_volume 179.14498623 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Na Na1 1 5.58830797 5.58830797 3.36028765 1 Na Na2 1 5.58830797 3.36028765 5.58830797 1 Na Na3 1 3.36028765 5.58830797 5.58830797 1 Na Na4 1 3.36028765 3.36028765 3.36028765 1 Zr Zr5 1 6.71144672 6.71144672 6.71144672 1 [/CIF]
ClNa4Zr
F-43m
216
cubic
-43m
2,026.591729
false
[CIF] data_HfP2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18559745 _cell_length_b 3.18559745 _cell_length_c 6.41187945 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 105.45257113 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfP2Ir _chemical_formula_sum 'Hf1 P2 Ir1' _cell_volume 62.71583287 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ir Ir1 1 0.00000000 0.00000000 3.20593972 1 P P2 1 1.92927235 0.00000000 4.67323621 1 P P3 1 1.92927235 0.00000000 1.73864324 1 [/CIF]
HfIrP2
Cmmm
65
orthorhombic
mmm
11,455.476339
false
[CIF] data_Li3Si2Bi3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45506400 _cell_length_b 6.90548200 _cell_length_c 12.90988434 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.72836446 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Si2Bi3O10 _chemical_formula_sum 'Li6 Si4 Bi6 O20' _cell_volume 486.09211052 _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 Li Li0 1 5.18586966 1.59408909 5.97495712 1 Li Li1 1 0.00561138 6.78577547 3.43040228 1 Li Li2 1 -0.18907662 0.11970653 9.88240778 1 Li Li3 1 4.99118166 5.31139291 12.42696262 1 Li Li4 1 2.84797997 3.71777340 0.74861329 1 Li Li5 1 2.65329197 3.18770860 7.20061879 1 Si Si6 1 2.41890947 1.64324231 4.41115874 1 Si Si7 1 5.42780183 1.98729414 0.03246649 1 Si Si8 1 2.22422147 5.26223969 10.86316424 1 Si Si9 1 5.23311383 4.91818786 6.48447199 1 Bi Bi10 1 2.69709925 1.67506967 10.64568003 1 Bi Bi11 1 2.54896447 0.05506431 7.67370565 1 Bi Bi12 1 2.74365247 6.85041769 1.22170015 1 Bi Bi13 1 2.89178725 5.23041233 4.19367453 1 Bi Bi14 1 -0.00931297 3.22430766 9.18756550 1 Bi Bi15 1 0.18537503 3.68117434 2.73556000 1 O O16 1 0.85544244 1.23542526 4.46202635 1 O O17 1 3.13820009 1.68326648 5.90759818 1 O O18 1 5.03035941 1.92914998 11.27214396 1 O O19 1 3.85749669 2.08493075 0.53737463 1 O O20 1 1.15595752 1.38376882 9.01372267 1 O O21 1 3.80294282 1.82353754 8.73829946 1 O O22 1 0.62389857 0.61237124 0.65668512 1 O O23 1 3.31476877 0.56777564 3.47809551 1 O O24 1 3.12008077 6.33770636 9.93010101 1 O O25 1 0.42921057 6.29311076 7.10869062 1 O O26 1 0.66075444 5.67005674 10.91403185 1 O O27 1 5.22504741 4.97633202 4.82013846 1 O O28 1 3.66280869 4.82055125 6.98938013 1 O O29 1 2.94351209 5.22221552 12.35960368 1 O O30 1 3.99763082 5.08194446 2.28629396 1 O O31 1 1.35064552 5.52171318 2.56171717 1 O O32 1 0.58221170 3.53756794 6.98927690 1 O O33 1 2.33242705 3.80893957 10.07173543 1 O O34 1 2.52711505 3.09654243 3.61972993 1 O O35 1 0.77689970 3.36791406 0.53727140 1 [/CIF]
Bi6Li6O20Si4
Pc
7
monoclinic
m
5,902.536397
false
[CIF] data_Y2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.09352695 _cell_length_b 8.09352695 _cell_length_c 5.21886471 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 154.85266491 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Ru _chemical_formula_sum 'Y4 Ru2' _cell_volume 145.27365584 _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 Ru Ru0 1 1.76191791 -1.16156480 3.91414853 1 Ru Ru1 1 1.76191791 1.16156480 1.30471618 1 Y Y2 1 1.76191791 -6.79160449 3.91414853 1 Y Y3 1 1.76191791 -4.59447971 1.30471618 1 Y Y4 1 1.76191791 4.59447971 3.91414853 1 Y Y5 1 1.76191791 6.79160449 1.30471618 1 [/CIF]
Ru2Y4
Cmcm
63
orthorhombic
mmm
6,375.470558
false
[CIF] data_YInGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80553487 _cell_length_b 3.80553487 _cell_length_c 6.23414794 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YInGe2 _chemical_formula_sum 'Y1 In1 Ge2' _cell_volume 90.28352674 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.90276743 1.90276743 1.60373543 1 Ge Ge1 1 1.90276743 1.90276743 4.63041251 1 In In2 1 0.00000000 0.00000000 3.11707397 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ge2InY
P4/mmm
123
tetragonal
4/mmm
6,419.050609
false
[CIF] data_MgHg2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34430148 _cell_length_b 5.34430148 _cell_length_c 5.34430148 _cell_angle_alpha 131.46373155 _cell_angle_beta 131.46373155 _cell_angle_gamma 71.07733482 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgHg2P _chemical_formula_sum 'Mg1 Hg2 P1' _cell_volume 83.92840257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 -0.00000000 4.34878334 1 Hg Hg1 1 0.00000000 2.19654749 2.17439167 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 2.19654749 0.00000000 2.17439167 1 [/CIF]
Hg2MgP
I-4m2
119
tetragonal
-42m
9,031.121567
false
[CIF] data_Li4TaCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92688685 _cell_length_b 4.92688685 _cell_length_c 4.92688685 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4TaCu _chemical_formula_sum 'Li4 Ta1 Cu1' _cell_volume 84.56735879 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Li Li1 1 4.36268492 4.36268492 2.60498528 1 Li Li2 1 4.36268492 2.60498528 4.36268492 1 Li Li3 1 2.60498528 4.36268492 4.36268492 1 Li Li4 1 2.60498528 2.60498528 2.60498528 1 Ta Ta5 1 5.22575265 5.22575265 5.22575265 1 [/CIF]
CuLi4Ta
F-43m
216
cubic
-43m
5,345.973345
false
[CIF] data_YBeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49422883 _cell_length_b 4.49422883 _cell_length_c 4.49422883 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBeSb _chemical_formula_sum 'Y1 Be1 Sb1' _cell_volume 64.18751249 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 1.58894984 1.58894984 1.58894984 1 Y Y2 1 4.76684952 4.76684952 4.76684952 1 [/CIF]
BeSbY
F-43m
216
cubic
-43m
5,683.098473
false
[CIF] data_Lu(ClO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.06750437 _cell_length_b 9.06750437 _cell_length_c 9.06750437 _cell_angle_alpha 51.74223081 _cell_angle_beta 51.74223081 _cell_angle_gamma 51.74223081 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu(ClO4)3 _chemical_formula_sum 'Lu2 Cl6 O24' _cell_volume 424.74541723 _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 Cl Cl0 1 -1.12709024 -2.36689005 11.75382872 1 Cl Cl1 1 -1.48624179 2.15953381 11.75382872 1 Cl Cl2 1 2.61333203 0.20735624 11.75382872 1 Cl Cl3 1 -2.47034777 -0.12480424 15.67003972 1 Cl Cl4 1 1.34325752 -2.07698180 15.67003972 1 Cl Cl5 1 1.12709024 2.20178604 15.67003972 1 Lu Lu6 1 -0.00000000 -0.00000000 13.11005872 1 Lu Lu7 1 -0.00000000 -0.00000000 1.36142572 1 O O8 1 0.14790974 -2.94235797 7.51238689 1 O O9 1 -2.62211162 1.34308539 7.51238689 1 O O10 1 2.47420188 1.59927258 7.51238689 1 O O11 1 -1.56325993 -0.57513999 14.61209881 1 O O12 1 1.27971580 -1.06625282 14.61209881 1 O O13 1 0.28354412 1.64139280 14.61209881 1 O O14 1 -0.31369013 -2.35743001 12.98334877 1 O O15 1 -1.88474921 1.45037863 12.98334877 1 O O16 1 2.19843934 0.90705138 12.98334877 1 O O17 1 -1.48451984 -1.00525201 19.74957066 1 O O18 1 1.61283370 -0.78300589 19.74957066 1 O O19 1 -0.12831386 1.78825790 19.74957066 1 O O20 1 -1.33447793 -0.94125265 11.42859789 1 O O21 1 1.48238767 -0.68506546 11.42859789 1 O O22 1 -0.14790974 1.62631811 11.42859789 1 O O23 1 -0.28354412 -2.92728328 10.69588781 1 O O24 1 -2.39332963 1.70919806 10.69588781 1 O O25 1 2.67687375 1.21808523 10.69588781 1 O O26 1 -2.07184034 -0.83395942 16.89955977 1 O O27 1 1.75815021 -1.37728666 16.89955977 1 O O28 1 0.31369013 2.21124608 16.89955977 1 O O29 1 -1.61283370 -0.78300589 8.00093766 1 O O30 1 1.48451984 -1.00525201 8.00093766 1 O O31 1 0.12831386 1.78825790 8.00093766 1 [/CIF]
Cl6Lu2O24
R3c
161
trigonal
3m
3,700.871253
false
[CIF] data_LiInIrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42381559 _cell_length_b 4.42381559 _cell_length_c 4.42381559 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiInIrRu _chemical_formula_sum 'Li1 In1 Ir1 Ru1' _cell_volume 61.21756422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.12811000 3.12811000 3.12811000 1 Ir Ir1 1 4.69216500 4.69216500 4.69216500 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 1.56405500 1.56405500 1.56405500 1 [/CIF]
InIrLiRu
F-43m
216
cubic
-43m
11,258.208427
false
[CIF] data_AlAg2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77607664 _cell_length_b 3.92037738 _cell_length_c 5.96198282 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlAg2Os _chemical_formula_sum 'Al1 Ag2 Os1' _cell_volume 64.88585723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.94542759 1 Ag Ag1 1 1.38803832 1.96018869 1.46629178 1 Al Al2 1 0.00000000 0.00000000 3.20790889 1 Os Os3 1 1.38803832 1.96018869 4.28532879 1 [/CIF]
Ag2AlOs
Pmm2
25
orthorhombic
mm2
11,079.871586
false
[CIF] data_Li2FeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03512368 _cell_length_b 4.03512368 _cell_length_c 4.03512368 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2FeOs _chemical_formula_sum 'Li2 Fe1 Os1' _cell_volume 46.45747005 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.85326332 2.85326332 2.85326332 1 Li Li1 1 4.27989498 4.27989498 4.27989498 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 1.42663166 1.42663166 1.42663166 1 [/CIF]
FeLi2Os
F-43m
216
cubic
-43m
9,291.747471
false
[CIF] data_HfPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32776500 _cell_length_b 3.32776500 _cell_length_c 3.32776500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfPd _chemical_formula_sum 'Hf1 Pd1' _cell_volume 36.85173582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.66388250 1.66388250 1.66388250 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfPd
Pm-3m
221
cubic
m-3m
12,838.043446
false
[CIF] data_Mn3Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80072616 _cell_length_b 4.24978419 _cell_length_c 4.35103467 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.50337819 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3Se _chemical_formula_sum 'Mn3 Se1' _cell_volume 51.78611205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 1.98431522 2.12489209 1.03156640 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Mn Mn2 1 0.77818495 2.12489209 3.31930035 1 Se Se3 1 1.38125008 0.00000000 2.17543337 1 [/CIF]
Mn3Se
P2/m
10
monoclinic
2/m
7,816.69947
false
[CIF] data_CdSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.80374767 _cell_length_b 6.80374767 _cell_length_c 6.80374767 _cell_angle_alpha 155.31417607 _cell_angle_beta 155.31417607 _cell_angle_gamma 35.19222861 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdSi2 _chemical_formula_sum 'Cd1 Si2' _cell_volume 54.87254254 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 -0.00000000 0.00000000 8.86123113 1 Si Si2 1 0.00000000 -0.00000000 4.10958545 1 [/CIF]
CdSi2
I4/mmm
139
tetragonal
4/mmm
5,101.586039
false
[CIF] data_Al2ZnBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33259371 _cell_length_b 3.33259371 _cell_length_c 7.41263263 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2ZnBr _chemical_formula_sum 'Al2 Zn1 Br1' _cell_volume 82.32603837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.66629685 1.66629685 0.00960477 1 Al Al1 1 0.00000000 0.00000000 1.62359441 1 Br Br2 1 1.66629685 1.66629685 3.49032821 1 Zn Zn3 1 0.00000000 0.00000000 5.99542155 1 [/CIF]
Al2BrZn
P4mm
99
tetragonal
4mm
4,018.877636
false
[CIF] data_GaAgPdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43059031 _cell_length_b 4.43059031 _cell_length_c 4.43059031 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaAgPdRu _chemical_formula_sum 'Ga1 Ag1 Pd1 Ru1' _cell_volume 61.49924455 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.13290045 3.13290045 3.13290045 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 4.69935068 4.69935068 4.69935068 1 Ru Ru3 1 1.56645022 1.56645022 1.56645023 1 [/CIF]
AgGaPdRu
F-43m
216
cubic
-43m
10,397.564736
false
[CIF] data_BBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.14179752 _cell_length_b 10.14179752 _cell_length_c 3.03303421 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 121.77332405 _symmetry_Int_Tables_number 1 _chemical_formula_structural BBr3 _chemical_formula_sum 'B2 Br6' _cell_volume 265.21408167 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 4.93437773 -2.38164238 0.75825855 1 B B1 1 4.93437773 2.38164238 2.27477566 1 Br Br2 1 4.93437773 5.25008054 0.75825855 1 Br Br3 1 4.93437773 -5.25008054 2.27477566 1 Br Br4 1 6.47831783 2.01785327 0.75825855 1 Br Br5 1 3.39043763 -2.01785327 2.27477566 1 Br Br6 1 6.47831783 -2.01785327 2.27477566 1 Br Br7 1 3.39043763 2.01785327 0.75825855 1 [/CIF]
B2Br6
Cmcm
63
orthorhombic
mmm
3,137.112675
false
[CIF] data_TlPbSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32911450 _cell_length_b 5.32911450 _cell_length_c 5.32911450 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlPbSe2 _chemical_formula_sum 'Tl1 Pb1 Se2' _cell_volume 107.01635541 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 1.88412650 1.88412650 1.88412650 1 Se Se1 1 5.65237950 5.65237950 5.65237950 1 Se Se2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 3.76825300 3.76825300 3.76825300 1 [/CIF]
PbSe2Tl
F-43m
216
cubic
-43m
8,836.803259
false
[CIF] data_SrCd2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00564792 _cell_length_b 5.00564792 _cell_length_c 5.00564792 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCd2B _chemical_formula_sum 'Sr1 Cd2 B1' _cell_volume 88.68821237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1 Cd Cd1 1 5.30929138 5.30929138 5.30929138 1 Cd Cd2 1 3.53952759 3.53952759 3.53952759 1 Sr Sr3 1 1.76976379 1.76976379 1.76976379 1 [/CIF]
BCd2Sr
F-43m
216
cubic
-43m
6,052.38903
false
[CIF] data_CaMgZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.35115179 _cell_length_b 7.35115179 _cell_length_c 7.35115179 _cell_angle_alpha 153.12731317 _cell_angle_beta 153.12731317 _cell_angle_gamma 38.36929572 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMgZr _chemical_formula_sum 'Ca1 Mg1 Zr1' _cell_volume 81.03130529 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01769412 1 Mg Mg1 1 -0.00000000 0.00000000 9.45142814 1 Zr Zr2 1 -0.00000000 0.00000000 4.41668087 1 [/CIF]
CaMgZr
I4mm
107
tetragonal
4mm
3,188.786136
false
[CIF] data_KAl2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24588362 _cell_length_b 3.24588362 _cell_length_c 8.02430085 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAl2Ni _chemical_formula_sum 'K1 Al2 Ni1' _cell_volume 84.54211161 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.60586967 1 Al Al1 1 1.62294181 1.62294181 1.36360395 1 K K2 1 0.00000000 0.00000000 4.17748184 1 Ni Ni3 1 1.62294181 1.62294181 6.91379667 1 [/CIF]
Al2KNi
P4mm
99
tetragonal
4mm
2,980.70256
false
[CIF] data_BeV2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13332789 _cell_length_b 4.13332789 _cell_length_c 4.13332789 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeV2Zn _chemical_formula_sum 'Be1 V2 Zn1' _cell_volume 49.93264568 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 1.46135209 1.46135209 1.46135209 1 V V2 1 4.38405627 4.38405627 4.38405627 1 Zn Zn3 1 2.92270418 2.92270418 2.92270418 1 [/CIF]
BeV2Zn
Fm-3m
225
cubic
m-3m
5,862.133324
false
[CIF] data_BiTe4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.18494363 _cell_length_b 6.18494363 _cell_length_c 6.18494363 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiTe4Ir _chemical_formula_sum 'Bi1 Te4 Ir1' _cell_volume 167.29857391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.56012337 6.56012337 6.56012337 1 Ir Ir1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 5.48160792 5.48160792 3.26522324 1 Te Te3 1 5.48160792 3.26522324 5.48160792 1 Te Te4 1 3.26522324 5.48160792 5.48160792 1 Te Te5 1 3.26522324 3.26522324 3.26522324 1 [/CIF]
BiIrTe4
F-43m
216
cubic
-43m
9,048.153014
false
[CIF] data_Cr2AgHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79848427 _cell_length_b 4.79848427 _cell_length_c 4.79848427 _cell_angle_alpha 131.04033212 _cell_angle_beta 131.04033212 _cell_angle_gamma 71.74900761 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2AgHg _chemical_formula_sum 'Cr2 Ag1 Hg1' _cell_volume 61.48967141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.88822376 1 Cr Cr1 1 0.00000000 1.98836205 1.94411188 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Hg Hg3 1 1.98836205 -0.00000000 1.94411188 1 [/CIF]
AgCr2Hg
I-4m2
119
tetragonal
-42m
11,138.293416
false
[CIF] data_NbBAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19721708 _cell_length_b 4.19721708 _cell_length_c 4.19721708 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbBAu _chemical_formula_sum 'Nb1 B1 Au1' _cell_volume 52.28405910 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.96788066 2.96788066 2.96788066 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 1.48394033 1.48394033 1.48394033 1 [/CIF]
AuBNb
F-43m
216
cubic
-43m
9,549.706977
false
[CIF] data_ThSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77052409 _cell_length_b 5.77052409 _cell_length_c 5.77052409 _cell_angle_alpha 35.06886555 _cell_angle_beta 35.06886555 _cell_angle_gamma 35.06886555 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThSc _chemical_formula_sum 'Th1 Sc1' _cell_volume 56.64505573 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Th Th1 1 -0.00000000 -0.00000000 8.11511550 1 [/CIF]
ScTh
R-3m
166
trigonal
-3m
8,120.025365
false
[CIF] data_CaCdInHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24678822 _cell_length_b 5.24678822 _cell_length_c 5.24678822 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCdInHg _chemical_formula_sum 'Ca1 Cd1 In1 Hg1' _cell_volume 102.13288660 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 5.56505930 5.56505930 5.56505930 1 Hg Hg2 1 3.71003953 3.71003953 3.71003953 1 In In3 1 1.85501976 1.85501976 1.85501976 1 [/CIF]
CaCdHgIn
F-43m
216
cubic
-43m
7,607.356195
false
[CIF] data_GaAsSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84915591 _cell_length_b 4.84915591 _cell_length_c 4.84915591 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaAsSe2 _chemical_formula_sum 'Ga1 As1 Se2' _cell_volume 80.62754691 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.42887103 3.42887103 3.42887103 1 Ga Ga1 1 0.00000000 -0.00000000 0.00000000 1 Se Se2 1 5.14330655 5.14330655 5.14330655 1 Se Se3 1 1.71443552 1.71443552 1.71443552 1 [/CIF]
AsGaSe2
Fm-3m
225
cubic
m-3m
6,231.373243
false
[CIF] data_ZnMoOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75165312 _cell_length_b 4.00790034 _cell_length_c 5.28085239 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnMoOs2 _chemical_formula_sum 'Zn1 Mo1 Os2' _cell_volume 58.23909629 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.37582656 2.00395017 3.94705267 1 Os Os1 1 0.00000000 0.00000000 5.26991828 1 Os Os2 1 1.37582656 2.00395017 1.37932696 1 Zn Zn3 1 0.00000000 0.00000000 2.60583308 1 [/CIF]
MoOs2Zn
Pmm2
25
orthorhombic
mm2
15,449.360117
false
[CIF] data_BaFe2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95480254 _cell_length_b 3.71620496 _cell_length_c 7.11224713 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.84560370 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaFe2Re _chemical_formula_sum 'Ba1 Fe2 Re1' _cell_volume 76.94690404 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 1.89489831 1.85810248 2.44655537 1 Fe Fe2 1 -0.15624569 1.85810248 4.56094338 1 Re Re3 1 0.86932631 0.00000000 3.50374937 1 [/CIF]
BaFe2Re
P2/m
10
monoclinic
2/m
9,392.274631
false
[CIF] data_CaGa2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75919677 _cell_length_b 4.75919677 _cell_length_c 4.75919677 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaGa2Pd _chemical_formula_sum 'Ca1 Ga2 Pd1' _cell_volume 76.22299091 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 3.36526031 3.36526031 3.36526031 1 Ga Ga2 1 5.04789047 5.04789047 5.04789047 1 Pd Pd3 1 1.68263016 1.68263016 1.68263016 1 [/CIF]
CaGa2Pd
F-43m
216
cubic
-43m
6,229.369606
false
[CIF] data_BeNbV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10593475 _cell_length_b 6.10593475 _cell_length_c 6.10593475 _cell_angle_alpha 154.93892003 _cell_angle_beta 154.93892003 _cell_angle_gamma 35.73631727 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNbV _chemical_formula_sum 'Be1 Nb1 V1' _cell_volume 40.79486114 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.07065775 1 Nb Nb1 1 0.00000000 -0.00000000 4.06458331 1 V V2 1 0.00000000 0.00000000 7.48758973 1 [/CIF]
BeNbV
I4mm
107
tetragonal
4mm
6,222.109785
false
[CIF] data_ZnHCO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.83597199 _cell_length_b 10.83597199 _cell_length_c 6.39790700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnHCO4 _chemical_formula_sum 'Zn6 H6 C6 O24' _cell_volume 650.58538360 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 2.70899300 4.69211351 0.00000000 1 Zn Zn1 1 2.70899300 4.69211351 3.19895350 1 Zn Zn2 1 5.41798599 0.00000000 0.00000000 1 Zn Zn3 1 5.41798599 0.00000000 3.19895350 1 Zn Zn4 1 -2.70899300 4.69211351 0.00000000 1 Zn Zn5 1 -2.70899300 4.69211351 3.19895350 1 H H6 1 4.43074768 4.18614414 1.59947675 1 H H7 1 6.82791933 3.45401490 1.59947675 1 H H8 1 4.99529098 1.74406798 1.59947675 1 H H9 1 0.42269501 7.64015904 4.79843025 1 H H10 1 -1.40993333 5.93021212 4.79843025 1 H H11 1 0.98723832 5.19808288 4.79843025 1 C C12 1 5.27214465 5.31010239 4.79843025 1 C C13 1 3.60121609 1.91076000 4.79843025 1 C C14 1 7.38059724 2.16336462 4.79843025 1 C C15 1 -1.96261125 7.22086239 1.59947675 1 C C16 1 1.81676990 7.47346702 1.59947675 1 C C17 1 0.14584135 4.07412462 1.59947675 1 O O18 1 4.65292303 5.32065027 5.92121814 1 O O19 1 4.65292303 5.32065027 3.67564236 1 O O20 1 6.55758350 5.29435566 4.79843025 1 O O21 1 3.50678060 3.85387681 1.59947675 1 O O22 1 2.97213374 3.03185606 4.79843025 1 O O23 1 7.00215092 4.42032753 1.59947675 1 O O24 1 3.90169218 1.36922441 5.92121814 1 O O25 1 3.90169218 1.36922441 3.67564236 1 O O26 1 7.69934277 2.69435234 3.67564236 1 O O27 1 7.69934277 2.69435234 5.92121814 1 O O28 1 5.74502646 1.11002268 1.59947675 1 O O29 1 6.72424075 1.05801529 4.79843025 1 O O30 1 -1.30625475 8.32621173 1.59947675 1 O O31 1 -0.32704047 8.27420434 4.79843025 1 O O32 1 -2.28135678 6.68987468 0.47668886 1 O O33 1 -2.28135678 6.68987468 2.72226464 1 O O34 1 1.51629381 8.01500261 2.72226464 1 O O35 1 1.51629381 8.01500261 0.47668886 1 O O36 1 -1.58416492 4.96389949 4.79843025 1 O O37 1 2.44585225 6.35237095 1.59947675 1 O O38 1 1.91120540 5.53035020 4.79843025 1 O O39 1 -1.13959750 4.08987136 1.59947675 1 O O40 1 0.76506297 4.06357675 2.72226464 1 O O41 1 0.76506297 4.06357675 0.47668886 1 [/CIF]
C6H6O24Zn6
P6_3/m
176
hexagonal
6/m
2,180.693193
false
[CIF] data_CrRe2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18031129 _cell_length_b 5.18031129 _cell_length_c 5.18031129 _cell_angle_alpha 136.38369059 _cell_angle_beta 136.38369059 _cell_angle_gamma 63.38769812 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRe2Bi _chemical_formula_sum 'Cr1 Re2 Bi1' _cell_volume 65.29908524 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.00000000 -0.00000000 4.40775860 1 Cr Cr1 1 0.00000000 -0.00000000 0.00000000 1 Re Re2 1 1.92448554 -0.00000000 2.20387930 1 Re Re3 1 0.00000000 1.92448554 2.20387930 1 [/CIF]
BiCrRe2
I4/mmm
139
tetragonal
4/mmm
16,106.958709
false
[CIF] data_Lu2SiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93130612 _cell_length_b 4.93130612 _cell_length_c 4.93130612 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2SiGe _chemical_formula_sum 'Lu2 Si1 Ge1' _cell_volume 84.79512644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.48696000 3.48696000 3.48696000 1 Lu Lu1 1 1.74348000 1.74348000 1.74348000 1 Lu Lu2 1 5.23044000 5.23044000 5.23044000 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GeLu2Si
Fm-3m
225
cubic
m-3m
8,825.236458
false
[CIF] data_CuMo2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75207500 _cell_length_b 4.75207500 _cell_length_c 4.75207500 _cell_angle_alpha 132.56141925 _cell_angle_beta 131.19686232 _cell_angle_gamma 70.42573434 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuMo2Rh _chemical_formula_sum 'Cu1 Mo2 Rh1' _cell_volume 58.28123505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.94449156 1 Mo Mo1 1 0.00000000 1.96322173 3.87962346 1 Mo Mo2 1 0.00000000 0.00000000 5.83824250 1 Rh Rh3 1 1.91155087 0.00000000 3.86771687 1 [/CIF]
CuMo2Rh
Imm2
44
orthorhombic
mm2
10,210.660011
false
[CIF] data_Sc2CuSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53322301 _cell_length_b 4.53322301 _cell_length_c 3.92324991 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CuSn _chemical_formula_sum 'Sc2 Cu1 Sn1' _cell_volume 80.62322058 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 2.26661151 1.96162496 1 Sc Sc2 1 2.26661151 0.00000000 1.96162496 1 Sn Sn3 1 2.26661151 2.26661151 0.00000000 1 [/CIF]
CuSc2Sn
P4/mmm
123
tetragonal
4/mmm
5,605.646874
false
[CIF] data_Ga2HgBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41929694 _cell_length_b 6.41929694 _cell_length_c 6.41929694 _cell_angle_alpha 140.14488171 _cell_angle_beta 140.14488171 _cell_angle_gamma 57.63338240 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2HgBr _chemical_formula_sum 'Ga2 Hg1 Br1' _cell_volume 107.69340711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 5.62437165 1 Ga Ga1 1 0.00000000 2.18790045 2.81218583 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Hg Hg3 1 2.18790045 -0.00000000 2.81218583 1 [/CIF]
BrGa2Hg
I-4m2
119
tetragonal
-42m
6,475.111098
false
[CIF] data_KAlVOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63644337 _cell_length_b 4.63644337 _cell_length_c 4.63644337 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAlVOs _chemical_formula_sum 'K1 Al1 V1 Os1' _cell_volume 70.47577852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 K K1 1 4.91769083 4.91769083 4.91769083 1 Os Os2 1 3.27846055 3.27846055 3.27846055 1 V V3 1 1.63923028 1.63923028 1.63923028 1 [/CIF]
AlKOsV
F-43m
216
cubic
-43m
7,239.407095
false
[CIF] data_InSiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80806454 _cell_length_b 4.80806454 _cell_length_c 4.80806454 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InSiSn _chemical_formula_sum 'In1 Si1 Sn1' _cell_volume 78.59517187 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.09972256 5.09972256 5.09972256 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 1.69990752 1.69990752 1.69990752 1 [/CIF]
InSiSn
F-43m
216
cubic
-43m
5,527.304372
false
[CIF] data_AlCr2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00860215 _cell_length_b 3.00860215 _cell_length_c 7.34823649 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCr2Br _chemical_formula_sum 'Al1 Cr2 Br1' _cell_volume 66.51393573 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.04993817 1 Br Br1 1 1.50430107 1.50430107 6.00265851 1 Cr Cr2 1 0.00000000 0.00000000 0.34925573 1 Cr Cr3 1 1.50430107 1.50430107 1.62050233 1 [/CIF]
AlBrCr2
P4mm
99
tetragonal
4mm
5,264.622688
false
[CIF] data_Sc3V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14525099 _cell_length_b 3.14525099 _cell_length_c 9.92537759 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3V _chemical_formula_sum 'Sc3 V1' _cell_volume 85.03315356 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.57262550 0.90795575 7.19679750 1 Sc Sc1 1 1.57262550 0.90795575 2.72858009 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 0.00000000 0.00000000 4.96268880 1 [/CIF]
Sc3V
P-6m2
187
hexagonal
-6m2
3,628.508199
false
[CIF] data_Na2PdCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.28228304 _cell_length_b 8.28228304 _cell_length_c 8.28228304 _cell_angle_alpha 24.38525368 _cell_angle_beta 24.38525368 _cell_angle_gamma 24.38525368 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2PdCl _chemical_formula_sum 'Na2 Pd1 Cl1' _cell_volume 85.13539467 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Na Na1 1 -0.00000000 0.00000000 17.87501488 1 Na Na2 1 0.00000000 0.00000000 6.22164636 1 Pd Pd3 1 -0.00000000 -0.00000000 12.04833062 1 [/CIF]
ClNa2Pd
R-3m
166
trigonal
-3m
3,664.004615
false
[CIF] data_K2CaLa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40293313 _cell_length_b 5.40293313 _cell_length_c 6.97073413 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CaLa _chemical_formula_sum 'K2 Ca1 La1' _cell_volume 203.48748475 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 K K1 1 0.00000000 2.70146656 3.48536707 1 K K2 1 2.70146656 0.00000000 3.48536707 1 La La3 1 2.70146656 2.70146656 0.00000000 1 [/CIF]
CaK2La
P4/mmm
123
tetragonal
4/mmm
2,098.691985
false
[CIF] data_TiAuS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69404404 _cell_length_b 4.69404404 _cell_length_c 4.69404404 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAuS3 _chemical_formula_sum 'Ti1 Au1 S3' _cell_volume 103.42879850 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S0 1 0.00000000 2.34702202 0.00000000 1 S S1 1 0.00000000 0.00000000 2.34702202 1 S S2 1 2.34702202 0.00000000 0.00000000 1 Au Au3 1 2.34702202 2.34702202 2.34702202 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuS3Ti
Pm-3m
221
cubic
m-3m
5,475.179736
false
[CIF] data_Ca2GaSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03203004 _cell_length_b 5.03203004 _cell_length_c 4.24516794 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2GaSb _chemical_formula_sum 'Ca2 Ga1 Sb1' _cell_volume 107.49328249 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 2.51601502 0.00000000 2.12258397 1 Ca Ca1 1 0.00000000 2.51601502 2.12258397 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 2.51601502 2.51601502 0.00000000 1 [/CIF]
Ca2GaSb
P4/mmm
123
tetragonal
4/mmm
4,196.236373
false
[CIF] data_La2BeCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37568336 _cell_length_b 5.37568336 _cell_length_c 5.37568336 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2BeCd _chemical_formula_sum 'La2 Be1 Cd1' _cell_volume 109.84645385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.80118216 3.80118216 3.80118216 1 La La2 1 5.70177323 5.70177323 5.70177323 1 La La3 1 1.90059108 1.90059108 1.90059108 1 [/CIF]
BeCdLa2
Fm-3m
225
cubic
m-3m
6,035.279721
false
[CIF] data_BaTcMoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78383763 _cell_length_b 4.78383763 _cell_length_c 4.78383763 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTcMoRh _chemical_formula_sum 'Ba1 Tc1 Mo1 Rh1' _cell_volume 77.41307073 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.38268403 3.38268403 3.38268403 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 5.07402605 5.07402605 5.07402605 1 Tc Tc3 1 1.69134202 1.69134202 1.69134202 1 [/CIF]
BaMoRhTc
F-43m
216
cubic
-43m
9,333.02842
false
[CIF] data_CaScIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64795104 _cell_length_b 3.64795104 _cell_length_c 7.66002078 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScIn2 _chemical_formula_sum 'Ca1 Sc1 In2' _cell_volume 101.93608494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 1.82397552 1.82397552 2.09325664 1 In In2 1 1.82397552 1.82397552 5.56676414 1 Sc Sc3 1 0.00000000 0.00000000 3.83001039 1 [/CIF]
CaIn2Sc
P4/mmm
123
tetragonal
4/mmm
5,125.973616
false
[CIF] data_KCuAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09111650 _cell_length_b 4.09111650 _cell_length_c 5.30122745 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCuAs _chemical_formula_sum 'K1 Cu1 As1' _cell_volume 76.84060288 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 2.04555827 1.18100359 2.65061373 1 Cu Cu1 1 0.00000002 2.36200720 2.65061373 1 K K2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsCuK
P-6m2
187
hexagonal
-6m2
3,837.230616
false
[CIF] data_CrGaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24669665 _cell_length_b 4.24669665 _cell_length_c 4.24669665 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrGaRu2 _chemical_formula_sum 'Cr1 Ga1 Ru2' _cell_volume 54.15502010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 3.00286800 3.00286800 3.00286800 1 Ru Ru2 1 4.50430200 4.50430200 4.50430200 1 Ru Ru3 1 1.50143400 1.50143400 1.50143400 1 [/CIF]
CrGaRu2
Fm-3m
225
cubic
m-3m
9,930.394017
false
[CIF] data_GaBAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60893944 _cell_length_b 5.60893944 _cell_length_c 5.60893944 _cell_angle_alpha 148.20251359 _cell_angle_beta 148.20251359 _cell_angle_gamma 45.58650360 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBAs _chemical_formula_sum 'Ga1 B1 As1' _cell_volume 48.83094715 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.29377036 1 B B1 1 -0.00000000 0.00000000 4.62859456 1 Ga Ga2 1 -0.00000000 -0.00000000 6.76135728 1 [/CIF]
AsBGa
I4mm
107
tetragonal
4mm
5,286.405182
false
[CIF] data_BeInCoPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28031853 _cell_length_b 4.28031853 _cell_length_c 4.28031853 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeInCoPd _chemical_formula_sum 'Be1 In1 Co1 Pd1' _cell_volume 55.45149644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.53996339 4.53996339 4.53996339 1 In In2 1 3.02664226 3.02664226 3.02664226 1 Pd Pd3 1 1.51332113 1.51332113 1.51332113 1 [/CIF]
BeCoInPd
F-43m
216
cubic
-43m
8,659.825717
false
[CIF] data_NbAg3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08170741 _cell_length_b 5.08170741 _cell_length_c 5.28632858 _cell_angle_alpha 97.13984301 _cell_angle_beta 97.13984301 _cell_angle_gamma 31.81240119 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAg3 _chemical_formula_sum 'Nb1 Ag3' _cell_volume 71.35782251 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.92897879 0.00000000 3.94455019 1 Ag Ag1 1 7.16209120 -0.00000000 1.29744385 1 Ag Ag2 1 4.54553499 0.00000000 2.62099702 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag3Nb
C2/m
12
monoclinic
2/m
9,692.458789
false
[CIF] data_NbInPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50587371 _cell_length_b 4.50587371 _cell_length_c 4.50587371 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbInPt _chemical_formula_sum 'Nb1 In1 Pt1' _cell_volume 64.68775051 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 1.59306693 1.59306693 1.59306693 1 Pt Pt2 1 4.77920079 4.77920079 4.77920079 1 [/CIF]
InNbPt
F-43m
216
cubic
-43m
10,340.119204
false
[CIF] data_ReW2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77101224 _cell_length_b 3.77101224 _cell_length_c 4.55015359 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReW2Se _chemical_formula_sum 'Re1 W2 Se1' _cell_volume 64.70561071 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.88550612 1.88550612 0.00000000 1 Se Se1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.00000000 1.88550612 2.27507679 1 W W3 1 1.88550612 0.00000000 2.27507679 1 [/CIF]
ReSeW2
P4/mmm
123
tetragonal
4/mmm
16,240.742574
false