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_Si2PPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80000209 _cell_length_b 4.80000209 _cell_length_c 4.80000209 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2PPb _chemical_formula_sum 'Si2 P1 Pb1' _cell_volume 78.20045546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 3.39411403 3.39411403 3.39411403 1 Pb Pb1 1 5.09117104 5.09117104 5.09117105 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 1.69705701 1.69705701 1.69705701 1 [/CIF]
PPbSi2
F-43m
216
cubic
-43m
6,250.231836
false
[CIF] data_HfNb4Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55065293 _cell_length_b 5.55065293 _cell_length_c 5.55065293 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb4Br _chemical_formula_sum 'Hf1 Nb4 Br1' _cell_volume 120.92531333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 1.96245216 1.96245217 1.96245216 1 Nb Nb2 1 2.95234300 2.95234300 4.89746566 1 Nb Nb3 1 2.95234300 4.89746566 2.95234300 1 Nb Nb4 1 4.89746566 2.95234300 2.95234300 1 Nb Nb5 1 4.89746566 4.89746566 4.89746566 1 [/CIF]
BrHfNb4
F-43m
216
cubic
-43m
8,651.389828
false
[CIF] data_Co2PPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46343328 _cell_length_b 5.39626758 _cell_length_c 5.39626758 _cell_angle_alpha 29.62183451 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2PPt _chemical_formula_sum 'Co2 P1 Pt1' _cell_volume 49.84950226 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75955671 1 Co Co1 1 1.73171664 -0.00000000 7.36496147 1 P P2 1 0.00000000 0.00000000 2.89789948 1 Pt Pt3 1 1.73171664 0.00000000 4.58253233 1 [/CIF]
Co2PPt
Amm2
38
orthorhombic
mm2
11,456.478082
false
[CIF] data_VIn2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97822452 _cell_length_b 2.97822452 _cell_length_c 8.49062449 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VIn2Au _chemical_formula_sum 'V1 In2 Au1' _cell_volume 75.31032188 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.24531224 1 In In1 1 1.48911226 1.48911226 6.50112471 1 In In2 1 1.48911226 1.48911226 1.98949978 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuIn2V
P4/mmm
123
tetragonal
4/mmm
10,529.507281
false
[CIF] data_LaMnAgMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77308100 _cell_length_b 4.77308100 _cell_length_c 4.77308100 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMnAgMo _chemical_formula_sum 'La1 Mn1 Ag1 Mo1' _cell_volume 76.89204558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.37507794 3.37507794 3.37507794 1 La La1 1 1.68753897 1.68753897 1.68753897 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 5.06261691 5.06261691 5.06261691 1 [/CIF]
AgLaMnMo
F-43m
216
cubic
-43m
8,588.006905
false
[CIF] data_La2HgBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32658120 _cell_length_b 5.25743374 _cell_length_c 5.47860072 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2HgBi _chemical_formula_sum 'La2 Hg1 Bi1' _cell_volume 124.62016359 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.16329060 2.62871687 0.00000000 1 Hg Hg1 1 2.16329060 0.00000000 2.73930036 1 La La2 1 0.00000000 0.00000000 0.00000000 1 La La3 1 0.00000000 2.62871687 2.73930036 1 [/CIF]
BiHgLa2
Pmmm
47
orthorhombic
mmm
9,159.220594
false
[CIF] data_ReTcMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84496098 _cell_length_b 4.84496098 _cell_length_c 4.84649114 _cell_angle_alpha 99.64813375 _cell_angle_beta 99.64813375 _cell_angle_gamma 33.49772584 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTcMo2 _chemical_formula_sum 'Re1 Tc1 Mo2' _cell_volume 61.81809655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.74460061 0.00000000 1.18679741 1 Mo Mo1 1 1.68600419 0.00000000 3.58488586 1 Re Re2 1 4.21530240 0.00000000 2.38584164 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mo2ReTc
C2/m
12
monoclinic
2/m
12,813.921957
false
[CIF] data_SrSbCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96545168 _cell_length_b 6.96545168 _cell_length_c 6.96545168 _cell_angle_alpha 149.65341380 _cell_angle_beta 139.38226295 _cell_angle_gamma 51.53365347 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSbCl2 _chemical_formula_sum 'Sr1 Sb1 Cl2' _cell_volume 110.59238356 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.41757467 5.85397733 1 Cl Cl1 1 -0.00000000 0.00000000 3.01770883 1 Sb Sb2 1 -0.00000000 2.41757467 0.24370557 1 Sr Sr3 1 0.00000000 0.00000000 9.70325164 1 [/CIF]
Cl2SbSr
Imm2
44
orthorhombic
mm2
4,208.480167
false
[CIF] data_MgAlAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98186540 _cell_length_b 2.98186540 _cell_length_c 8.07880079 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlAg2 _chemical_formula_sum 'Mg1 Al1 Ag2' _cell_volume 71.83282886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.49093270 1.49093270 8.07695091 1 Ag Ag1 1 0.00000000 0.00000000 2.11930187 1 Al Al2 1 1.49093270 1.49093270 3.94288442 1 Mg Mg3 1 0.00000000 0.00000000 6.05786486 1 [/CIF]
Ag2AlMg
P4mm
99
tetragonal
4mm
6,172.696198
false
[CIF] data_EuZnNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41732293 _cell_length_b 4.41732293 _cell_length_c 4.41732293 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuZnNi2 _chemical_formula_sum 'Eu1 Zn1 Ni2' _cell_volume 60.94842003 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 3.12351900 3.12351900 3.12351900 1 Ni Ni1 1 1.56175950 1.56175950 1.56175950 1 Ni Ni2 1 4.68527850 4.68527850 4.68527850 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
EuNi2Zn
Fm-3m
225
cubic
m-3m
9,119.737148
false
[CIF] data_GaNiPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48258876 _cell_length_b 6.48258876 _cell_length_c 6.48258876 _cell_angle_alpha 150.77258197 _cell_angle_beta 136.59567184 _cell_angle_gamma 53.18656902 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaNiPb2 _chemical_formula_sum 'Ga1 Ni1 Pb2' _cell_volume 90.90917384 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 -0.00000000 2.39714367 0.77563670 1 Ni Ni1 1 0.00000000 0.00000000 8.46729906 1 Pb Pb2 1 -0.00000000 2.39714367 5.24724446 1 Pb Pb3 1 -0.00000000 0.00000000 2.90014303 1 [/CIF]
GaNiPb2
Imm2
44
orthorhombic
mm2
9,915.037175
false
[CIF] data_Ni3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64979670 _cell_length_b 4.64979670 _cell_length_c 4.64979670 _cell_angle_alpha 116.08757853 _cell_angle_beta 116.08757853 _cell_angle_gamma 116.08757853 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni3Cl _chemical_formula_sum 'Ni3 Cl1' _cell_volume 50.24591538 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 -0.00000000 2.27772374 0.93193750 1 Ni Ni2 1 -1.97256663 -1.13886187 0.93193750 1 Ni Ni3 1 1.97256663 -1.13886187 0.93193750 1 [/CIF]
ClNi3
R-3m
166
trigonal
-3m
6,990.799946
false
[CIF] data_KRuRhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57811190 _cell_length_b 4.57811190 _cell_length_c 4.57811190 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KRuRhW _chemical_formula_sum 'K1 Ru1 Rh1 W1' _cell_volume 67.84911908 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 4.85582096 4.85582096 4.85582096 1 Ru Ru2 1 1.61860698 1.61860698 1.61860698 1 W W3 1 3.23721397 3.23721397 3.23721397 1 [/CIF]
KRhRuW
F-43m
216
cubic
-43m
10,448.286619
false
[CIF] data_AlGaMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77438994 _cell_length_b 2.77438994 _cell_length_c 8.77381067 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.89418813 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGaMo2 _chemical_formula_sum 'Al1 Ga1 Mo2' _cell_volume 63.89526291 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.46043961 1 Ga Ga1 1 1.61318137 0.00000000 2.14535025 1 Mo Mo2 1 0.00000000 0.00000000 8.74524981 1 Mo Mo3 1 1.61318137 0.00000000 6.58348701 1 [/CIF]
AlGaMo2
Cmm2
35
orthorhombic
mm2
7,500.90539
false
[CIF] data_SnSbSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16845945 _cell_length_b 5.16845945 _cell_length_c 3.62703278 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnSbSe2 _chemical_formula_sum 'Sn1 Sb1 Se2' _cell_volume 96.88882894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 2.58422972 2.58422972 0.00000000 1 Se Se1 1 2.58422972 0.00000000 1.81351639 1 Se Se2 1 0.00000000 2.58422972 1.81351639 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
SbSe2Sn
P4/mmm
123
tetragonal
4/mmm
6,827.848679
false
[CIF] data_Sr2LaV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86386837 _cell_length_b 3.86386837 _cell_length_c 9.58553196 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2LaV _chemical_formula_sum 'Sr2 La1 V1' _cell_volume 143.10699600 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.93193419 1.93193419 6.44955520 1 Sr Sr1 1 0.00000000 0.00000000 9.26681053 1 Sr Sr2 1 1.93193419 1.93193419 2.99767756 1 V V3 1 0.00000000 0.00000000 5.24978651 1 [/CIF]
LaSr2V
P4mm
99
tetragonal
4mm
4,236.279492
false
[CIF] data_ScNi2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96123710 _cell_length_b 5.16021283 _cell_length_c 5.16021283 _cell_angle_alpha 35.71569120 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNi2Ag _chemical_formula_sum 'Sc1 Ni2 Ag1' _cell_volume 61.57480856 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.98061855 0.00000000 2.11965923 1 Ni Ni1 1 0.00000000 -0.00000000 7.92841419 1 Ni Ni2 1 1.98061855 0.00000000 9.25913562 1 Sc Sc3 1 0.00000000 -0.00000000 5.22198804 1 [/CIF]
AgNi2Sc
Amm2
38
orthorhombic
mm2
7,287.002365
false
[CIF] data_Tl(MoP)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.29883003 _cell_length_b 9.29883003 _cell_length_c 4.40367306 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl(MoP)3 _chemical_formula_sum 'Tl2 Mo6 P6' _cell_volume 329.76329891 _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 -2.99536503 7.83413937 3.30275480 1 Mo Mo1 1 -0.63746618 1.54189114 3.30275480 1 Mo Mo2 1 3.63283121 6.73001555 3.30275480 1 Mo Mo3 1 7.64478004 0.21888366 1.10091827 1 Mo Mo4 1 5.28688120 6.51113189 1.10091827 1 Mo Mo5 1 1.01658381 1.32300748 1.10091827 1 P P6 1 1.74652774 2.27932732 3.30275480 1 P P7 1 6.45161080 0.37287373 3.30275480 1 P P8 1 5.75010651 5.40082199 3.30275480 1 P P9 1 2.90288728 5.77369572 1.10091827 1 P P10 1 -1.80219579 7.68014930 1.10091827 1 P P11 1 -1.10069149 2.65220105 1.10091827 1 Tl Tl12 1 4.64941502 2.68434101 3.30275480 1 Tl Tl13 1 0.00000000 5.36868202 1.10091827 1 [/CIF]
Mo6P6Tl2
P6_3/m
176
hexagonal
6/m
5,893.089179
false
[CIF] data_NaTc4Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14912523 _cell_length_b 5.14912523 _cell_length_c 5.14912523 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTc4Rh _chemical_formula_sum 'Na1 Tc4 Rh1' _cell_volume 96.53512560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 1.82049068 1.82049069 1.82049068 1 Tc Tc2 1 2.72738725 2.72738725 4.55457549 1 Tc Tc3 1 2.72738725 4.55457549 2.72738725 1 Tc Tc4 1 4.55457549 2.72738725 2.72738725 1 Tc Tc5 1 4.55457549 4.55457549 4.55457549 1 [/CIF]
NaRhTc4
F-43m
216
cubic
-43m
8,970.874008
false
[CIF] data_K2ZrPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73303653 _cell_length_b 6.73303653 _cell_length_c 3.11425648 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 128.21038527 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2ZrPd _chemical_formula_sum 'K2 Zr1 Pd1' _cell_volume 110.93225156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.47022673 3.02851095 1.55712824 1 K K1 1 1.47022674 -3.02851095 1.55712824 1 Pd Pd2 1 2.94045347 -0.00000000 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
K2PdZr
Cmmm
65
orthorhombic
mmm
4,129.043502
false
[CIF] data_K3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78869892 _cell_length_b 5.78869892 _cell_length_c 5.78869892 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Rh _chemical_formula_sum 'K3 Rh1' _cell_volume 137.16012975 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.13984239 6.13984239 6.13984239 1 K K1 1 0.00000000 0.00000000 0.00000000 1 K K2 1 2.04661413 2.04661413 2.04661413 1 Rh Rh3 1 4.09322826 4.09322826 4.09322826 1 [/CIF]
K3Rh
Fm-3m
225
cubic
m-3m
2,665.872126
false
[CIF] data_TlCuAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66900582 _cell_length_b 4.66900582 _cell_length_c 6.08368078 _cell_angle_alpha 105.63249192 _cell_angle_beta 105.63249192 _cell_angle_gamma 48.99205822 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCuAs2 _chemical_formula_sum 'Tl1 Cu1 As2' _cell_volume 95.59050051 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -1.60927176 0.00000000 5.22994974 1 As As1 1 0.49835728 0.00000000 3.84644688 1 Cu Cu2 1 3.24268684 0.00000000 3.88908921 1 Tl Tl3 1 6.11072911 0.00000000 1.56159611 1 [/CIF]
As2CuTl
Cm
8
monoclinic
m
7,257.285541
false
[CIF] data_YMg2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14921316 _cell_length_b 4.14921316 _cell_length_c 4.90516935 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg2Pt _chemical_formula_sum 'Y1 Mg2 Pt1' _cell_volume 84.44724762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.07460658 2.45258468 1 Mg Mg1 1 2.07460658 0.00000000 2.45258468 1 Pt Pt2 1 2.07460658 2.07460658 0.00000000 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mg2PtY
P4/mmm
123
tetragonal
4/mmm
6,540.11895
false
[CIF] data_Zr4BIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47684084 _cell_length_b 5.47684084 _cell_length_c 5.47684084 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4BIr _chemical_formula_sum 'Zr4 B1 Ir1' _cell_volume 116.16501795 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 1.93635565 1.93635565 1.93635565 1 Zr Zr2 1 2.90839903 2.90839903 4.83702357 1 Zr Zr3 1 2.90839903 4.83702357 2.90839903 1 Zr Zr4 1 4.83702357 2.90839903 2.90839903 1 Zr Zr5 1 4.83702357 4.83702357 4.83702357 1 [/CIF]
BIrZr4
F-43m
216
cubic
-43m
8,118.278683
false
[CIF] data_Cu2OsCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81317925 _cell_length_b 2.81317925 _cell_length_c 7.33213318 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2OsCl _chemical_formula_sum 'Cu2 Os1 Cl1' _cell_volume 58.02633675 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 1.40658962 1.40658962 1.91457160 1 Cu Cu2 1 1.40658962 1.40658962 5.41756158 1 Os Os3 1 0.00000000 0.00000000 3.66606659 1 [/CIF]
ClCu2Os
P4/mmm
123
tetragonal
4/mmm
10,095.361
false
[CIF] data_CaFeHg4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80225103 _cell_length_b 5.80225103 _cell_length_c 5.80225103 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaFeHg4 _chemical_formula_sum 'Ca1 Fe1 Hg4' _cell_volume 138.12571694 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.05140552 2.05140552 2.05140552 1 Hg Hg2 1 3.08260986 3.08260986 5.12301224 1 Hg Hg3 1 3.08260986 5.12301224 3.08260986 1 Hg Hg4 1 5.12301224 3.08260986 3.08260986 1 Hg Hg5 1 5.12301224 5.12301224 5.12301224 1 [/CIF]
CaFeHg4
F-43m
216
cubic
-43m
10,799.104232
false
[CIF] data_Na2AgCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38458928 _cell_length_b 7.38458928 _cell_length_c 3.94205759 _cell_angle_alpha 91.98949920 _cell_angle_beta 91.98949920 _cell_angle_gamma 30.14038939 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2AgCl _chemical_formula_sum 'Na2 Ag1 Cl1' _cell_volume 107.87050849 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.45435173 -0.00000000 1.44614715 1 Cl Cl1 1 3.15438151 0.00000000 3.45718298 1 Na Na2 1 0.47597315 0.00000000 3.44446948 1 Na Na3 1 10.95282917 0.00000000 1.50097290 1 [/CIF]
AgClNa2
Cm
8
monoclinic
m
2,914.061277
false
[CIF] data_NbAgRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07931391 _cell_length_b 4.07931391 _cell_length_c 3.71832040 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAgRu2 _chemical_formula_sum 'Nb1 Ag1 Ru2' _cell_volume 61.87583346 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.03965695 2.03965695 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 0.00000000 2.03965695 1.85916020 1 Ru Ru3 1 2.03965695 0.00000000 1.85916020 1 [/CIF]
AgNbRu2
P4/mmm
123
tetragonal
4/mmm
10,812.870925
false
[CIF] data_Hf2InRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37939292 _cell_length_b 4.37939292 _cell_length_c 4.01151060 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2InRh _chemical_formula_sum 'Hf2 In1 Rh1' _cell_volume 76.93709196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.18969646 2.00575530 1 Hf Hf1 1 2.18969646 0.00000000 2.00575530 1 In In2 1 2.18969646 2.18969646 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hf2InRh
P4/mmm
123
tetragonal
4/mmm
12,404.019375
false
[CIF] data_LiInAgPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59542326 _cell_length_b 4.59542326 _cell_length_c 4.59542326 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiInAgPd _chemical_formula_sum 'Li1 In1 Ag1 Pd1' _cell_volume 68.62171325 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.87418243 4.87418243 4.87418243 1 In In1 1 1.62472748 1.62472748 1.62472748 1 Li Li2 1 -0.00000000 -0.00000000 0.00000000 1 Pd Pd3 1 3.24945495 3.24945495 3.24945495 1 [/CIF]
AgInLiPd
F-43m
216
cubic
-43m
8,131.821218
false
[CIF] data_Ga2AgAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14391878 _cell_length_b 4.57906468 _cell_length_c 5.11417692 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.32259509 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2AgAu _chemical_formula_sum 'Ga2 Ag1 Au1' _cell_volume 73.60513695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.00000000 1 Au Au1 1 1.51293772 0.00000000 2.55640721 1 Ga Ga2 1 0.97869636 2.28953234 1.22770357 1 Ga Ga3 1 2.04717909 2.28953234 3.88511085 1 [/CIF]
AgAuGa2
P2/m
10
monoclinic
2/m
10,023.017469
false
[CIF] data_TaTl2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07774113 _cell_length_b 3.07774113 _cell_length_c 10.14395155 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTl2Cd _chemical_formula_sum 'Ta1 Tl2 Cd1' _cell_volume 96.08848432 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.40335372 1 Ta Ta1 1 1.53887057 1.53887057 7.49307215 1 Tl Tl2 1 0.00000000 0.00000000 9.82962681 1 Tl Tl3 1 1.53887057 1.53887057 2.63382620 1 [/CIF]
CdTaTl2
P4mm
99
tetragonal
4mm
12,133.678635
false
[CIF] data_ScMoCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56385965 _cell_length_b 4.13880130 _cell_length_c 4.96322218 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.52893029 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScMoCl2 _chemical_formula_sum 'Sc1 Mo1 Cl2' _cell_volume 73.20493852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.54059369 2.06940065 3.65442131 1 Cl Cl1 1 0.97744825 2.06940065 1.30858939 1 Mo Mo2 1 1.75902097 0.00000000 2.48150535 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cl2MoSc
P2/m
10
monoclinic
2/m
4,804.847421
false
[CIF] data_ZrTiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42033900 _cell_length_b 4.42033900 _cell_length_c 4.42033900 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiTc _chemical_formula_sum 'Zr1 Ti1 Tc1' _cell_volume 61.07334859 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tc Tc0 1 4.68847752 4.68847752 4.68847752 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 3.12565168 3.12565168 3.12565168 1 [/CIF]
TcTiZr
F-43m
216
cubic
-43m
6,470.96741
false
[CIF] data_CuHgTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60918447 _cell_length_b 6.60918447 _cell_length_c 6.60918447 _cell_angle_alpha 146.97963027 _cell_angle_beta 146.97963027 _cell_angle_gamma 47.39394387 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuHgTe _chemical_formula_sum 'Cu1 Hg1 Te1' _cell_volume 85.39920821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.26189671 1 Hg Hg1 1 0.00000000 -0.00000000 3.84824475 1 Te Te2 1 -0.00000000 -0.00000000 6.99370530 1 [/CIF]
CuHgTe
I4mm
107
tetragonal
4mm
7,617.083875
false
[CIF] data_BaFeAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39560567 _cell_length_b 4.39560567 _cell_length_c 4.59057387 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaFeAs2 _chemical_formula_sum 'Ba1 Fe1 As2' _cell_volume 88.69608080 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 2.19780283 2.29528694 1 As As1 1 2.19780283 0.00000000 2.29528694 1 Ba Ba2 1 2.19780283 2.19780283 0.00000000 1 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2BaFe
P4/mmm
123
tetragonal
4/mmm
6,421.818584
false
[CIF] data_SrYCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.16473444 _cell_length_b 6.16473444 _cell_length_c 6.16473444 _cell_angle_alpha 139.56271445 _cell_angle_beta 139.56271445 _cell_angle_gamma 58.51786004 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrYCu2 _chemical_formula_sum 'Sr1 Y1 Cu2' _cell_volume 97.65287260 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 2.13055408 -0.00000000 2.68911832 1 Sr Sr2 1 0.00000000 0.00000000 5.37823664 1 Y Y3 1 0.00000000 2.13055408 2.68911832 1 [/CIF]
Cu2SrY
I-4m2
119
tetragonal
-42m
5,162.872201
false
[CIF] data_Si2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 19.21374573 _cell_length_b 19.21374573 _cell_length_c 19.21374573 _cell_angle_alpha 169.83743554 _cell_angle_beta 169.83743554 _cell_angle_gamma 14.39100290 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2Se _chemical_formula_sum 'Si8 Se4' _cell_volume 220.81307687 _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 Se Se0 1 0.00000000 1.70174030 6.88941066 1 Se Se1 1 -0.00000000 1.70174030 12.17301796 1 Se Se2 1 0.00000000 -0.00000000 35.48305359 1 Se Se3 1 0.00000000 -0.00000000 2.64180365 1 Si Si4 1 -0.00000000 1.70174030 0.34810072 1 Si Si5 1 0.00000000 1.70174030 18.71432790 1 Si Si6 1 0.00000000 0.00000000 28.94174365 1 Si Si7 1 0.00000000 0.00000000 9.18311359 1 Si Si8 1 1.70174030 -0.00000000 13.33876668 1 Si Si9 1 1.70174030 -0.00000000 5.72366194 1 Si Si10 1 0.00000000 -0.00000000 22.86998099 1 Si Si11 1 0.00000000 -0.00000000 15.25487625 1 [/CIF]
Se4Si8
I4_1/amd
141
tetragonal
4/mmm
4,064.801013
false
[CIF] data_MnFeHgOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37615189 _cell_length_b 4.37615189 _cell_length_c 4.37615189 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnFeHgOs _chemical_formula_sum 'Mn1 Fe1 Hg1 Os1' _cell_volume 59.26007072 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 4.64161002 4.64161002 4.64161002 1 Hg Hg1 1 3.09440668 3.09440668 3.09440668 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 1.54720334 1.54720334 1.54720334 1 [/CIF]
FeHgMnOs
F-43m
216
cubic
-43m
14,055.525786
false
[CIF] data_ReSiPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39273323 _cell_length_b 4.39273323 _cell_length_c 4.39273323 _cell_angle_alpha 121.91120839 _cell_angle_beta 121.91120839 _cell_angle_gamma 86.72038624 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSiPd2 _chemical_formula_sum 'Re1 Si1 Pd2' _cell_volume 58.10123881 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.13261565 -0.00000000 1.59687243 1 Pd Pd1 1 0.00000000 -0.00000000 3.19374485 1 Re Re2 1 -0.00000000 2.13261565 1.59687243 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pd2ReSi
I-4m2
119
tetragonal
-42m
12,207.48847
false
[CIF] data_Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07685631 _cell_length_b 4.07685631 _cell_length_c 4.07685631 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd _chemical_formula_sum Pd2 _cell_volume 47.91386618 _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 Pd Pd0 1 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 1.44138637 1.44138637 1.44138637 1 [/CIF]
Pd2
Fd-3m
227
cubic
m-3m
7,376.343491
false
[CIF] data_CuAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.11978637 _cell_length_b 9.11978637 _cell_length_c 4.62457564 _cell_angle_alpha 104.68746189 _cell_angle_beta 104.68746189 _cell_angle_gamma 16.83498032 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuAg _chemical_formula_sum 'Cu4 Ag4' _cell_volume 107.67348790 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.00000000 1 Ag Ag1 1 4.21444384 0.00000000 1.11751864 1 Ag Ag2 1 8.42888957 -0.00000000 2.23504455 1 Ag Ag3 1 10.93121858 -0.00000000 1.30378119 1 Cu Cu4 1 12.64333230 -0.00000000 3.35256740 1 Cu Cu5 1 15.14566131 -0.00000000 2.42130404 1 Cu Cu6 1 1.31701912 0.00000000 3.53882029 1 Cu Cu7 1 6.71677285 0.00000000 0.18625528 1 [/CIF]
Ag4Cu4
Cm
8
monoclinic
m
10,574.189849
false
[CIF] data_TmTePb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45824727 _cell_length_b 5.45824727 _cell_length_c 5.45824727 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmTePb2 _chemical_formula_sum 'Tm1 Te1 Pb2' _cell_volume 114.98590866 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.92978183 1.92978183 1.92978183 1 Pb Pb1 1 5.78934549 5.78934549 5.78934549 1 Te Te2 1 -0.00000000 0.00000000 0.00000000 1 Tm Tm3 1 3.85956366 3.85956366 3.85956366 1 [/CIF]
Pb2TeTm
Fm-3m
225
cubic
m-3m
10,266.771322
false
[CIF] data_YCuSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21756086 _cell_length_b 4.55868673 _cell_length_c 4.81736048 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCuSb2 _chemical_formula_sum 'Y1 Cu1 Sb2' _cell_volume 92.62116782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 2.10878043 0.00000000 2.40868024 1 Sb Sb2 1 2.10878043 2.27934336 0.00000000 1 Y Y3 1 0.00000000 2.27934336 2.40868024 1 [/CIF]
CuSb2Y
Pmmm
47
orthorhombic
mmm
7,099.097773
false
[CIF] data_Ta4Co5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.46357032 _cell_length_b 7.46357032 _cell_length_c 5.19247935 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta4Co5 _chemical_formula_sum 'Ta8 Co10' _cell_volume 250.49477285 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 2.32779705 0.00000000 3.89435951 1 Co Co1 1 -1.16389852 2.01593138 3.89435951 1 Co Co2 1 2.56788664 4.44771012 3.89435951 1 Co Co3 1 5.13577327 0.00000000 1.29811984 1 Co Co4 1 -2.56788664 4.44771012 1.29811984 1 Co Co5 1 1.16389852 2.01593138 1.29811984 1 Co Co6 1 -0.00000000 4.30909433 2.59623968 1 Co Co7 1 3.73178516 2.15454717 0.00000000 1 Co Co8 1 3.73178516 2.15454717 2.59623968 1 Co Co9 1 -0.00000000 4.30909433 0.00000000 1 Ta Ta10 1 0.00000000 0.00000000 2.59623968 1 Ta Ta11 1 0.00000000 0.00000000 0.00000000 1 Ta Ta12 1 4.74449731 0.00000000 3.89435951 1 Ta Ta13 1 -2.37224866 4.10885520 3.89435951 1 Ta Ta14 1 1.35953650 2.35478630 3.89435951 1 Ta Ta15 1 2.71907301 0.00000000 1.29811984 1 Ta Ta16 1 -1.35953650 2.35478630 1.29811984 1 Ta Ta17 1 2.37224866 4.10885520 1.29811984 1 [/CIF]
Co10Ta8
P6_3/mcm
193
hexagonal
6/mmm
13,502.78442
false
[CIF] data_LaScCuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95695878 _cell_length_b 4.95695878 _cell_length_c 4.95695878 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaScCuPd _chemical_formula_sum 'La1 Sc1 Cu1 Pd1' _cell_volume 86.12533529 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.25764875 5.25764875 5.25764875 1 La La1 1 3.50509917 3.50509917 3.50509917 1 Pd Pd2 1 1.75254958 1.75254958 1.75254958 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CuLaPdSc
F-43m
216
cubic
-43m
6,821.966947
false
[CIF] data_GaNi2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14785616 _cell_length_b 4.14785616 _cell_length_c 4.84128544 _cell_angle_alpha 100.96553316 _cell_angle_beta 100.96553316 _cell_angle_gamma 39.71398838 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaNi2Ge _chemical_formula_sum 'Ga1 Ni2 Ge1' _cell_volume 52.12069525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 3.41168011 0.00000000 2.37062096 1 Ni Ni2 1 5.60604583 0.00000000 1.20407029 1 Ni Ni3 1 1.21731439 0.00000000 3.53717162 1 [/CIF]
GaGeNi2
C2/m
12
monoclinic
2/m
8,275.497639
false
[CIF] data_ScTlPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59994054 _cell_length_b 4.59994054 _cell_length_c 4.59994054 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTlPd _chemical_formula_sum 'Sc1 Tl1 Pd1' _cell_volume 68.82427677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.87897372 4.87897372 4.87897373 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 3.25264915 3.25264915 3.25264915 1 [/CIF]
PdScTl
F-43m
216
cubic
-43m
8,583.483875
false
[CIF] data_BaZn4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43001094 _cell_length_b 5.43001094 _cell_length_c 5.43001094 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZn4Mo _chemical_formula_sum 'Ba1 Zn4 Mo1' _cell_volume 113.21060642 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.75939634 5.75939634 5.75939634 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 4.82378566 4.82378566 2.85540946 1 Zn Zn3 1 4.82378566 2.85540946 4.82378566 1 Zn Zn4 1 2.85540946 4.82378566 4.82378566 1 Zn Zn5 1 2.85540946 2.85540946 2.85540946 1 [/CIF]
BaMoZn4
F-43m
216
cubic
-43m
7,257.68
false
[CIF] data_AgRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53595784 _cell_length_b 5.56925294 _cell_length_c 4.77383070 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgRh3 _chemical_formula_sum 'Ag2 Rh6' _cell_volume 120.59601722 _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 2.26797892 0.00000000 1.62371506 1 Ag Ag1 1 0.00000000 2.78462647 3.15011564 1 Rh Rh2 1 0.00000000 0.00000000 3.21013200 1 Rh Rh3 1 2.26797892 1.42385498 4.02172461 1 Rh Rh4 1 0.00000000 1.36077149 0.75210609 1 Rh Rh5 1 2.26797892 2.78462647 1.56369870 1 Rh Rh6 1 2.26797892 4.14539796 4.02172461 1 Rh Rh7 1 0.00000000 4.20848145 0.75210609 1 [/CIF]
Ag2Rh6
Pmmn
59
orthorhombic
mmm
11,472.272216
false
[CIF] data_Pd3Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05814767 _cell_length_b 3.05814767 _cell_length_c 8.19406418 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd3Se _chemical_formula_sum 'Pd3 Se1' _cell_volume 66.36619191 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000002 1.76562239 1.94248215 1 Pd Pd1 1 -0.00000002 1.76562239 6.25158203 1 Pd Pd2 1 0.00000000 0.00000000 4.09703209 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pd3Se
P-6m2
187
hexagonal
-6m2
9,963.806072
false
[CIF] data_NbZn2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96746298 _cell_length_b 3.97284372 _cell_length_c 5.51943963 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZn2Ga _chemical_formula_sum 'Nb1 Zn2 Ga1' _cell_volume 65.07014564 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 2.75971982 1 Zn Zn2 1 1.48373149 1.98642186 4.11460194 1 Zn Zn3 1 1.48373149 1.98642186 1.40483769 1 [/CIF]
GaNbZn2
Pmmm
47
orthorhombic
mmm
7,487.066802
false
[CIF] data_VZnCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08233269 _cell_length_b 4.08233269 _cell_length_c 4.08233269 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VZnCu _chemical_formula_sum 'V1 Zn1 Cu1' _cell_volume 48.10721183 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.44332256 1.44332256 1.44332257 1 V V1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 4.32996769 4.32996769 4.32996769 1 [/CIF]
CuVZn
F-43m
216
cubic
-43m
6,208.570383
false
[CIF] data_Y3Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55038911 _cell_length_b 6.55038911 _cell_length_c 6.55038911 _cell_angle_alpha 146.96759135 _cell_angle_beta 132.75385788 _cell_angle_gamma 58.85453986 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3Ga _chemical_formula_sum 'Y3 Ga1' _cell_volume 111.54871900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 0.00000000 0.00000000 5.70525834 1 Y Y2 1 0.00000000 2.62485875 3.30883452 1 Y Y3 1 1.86218723 0.00000000 2.39642382 1 [/CIF]
GaY3
Immm
71
orthorhombic
mmm
5,008.332321
false
[CIF] data_PdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08640200 _cell_length_b 3.08640200 _cell_length_c 3.08640200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdRu _chemical_formula_sum 'Pd1 Ru1' _cell_volume 29.40068677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.54320100 1.54320100 1.54320100 1 Ru Ru1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PdRu
Pm-3m
221
cubic
m-3m
11,718.952474
false
[CIF] data_TaTiAlRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47708568 _cell_length_b 4.47708568 _cell_length_c 4.47708568 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiAlRh _chemical_formula_sum 'Ta1 Ti1 Al1 Rh1' _cell_volume 63.45578480 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 4.74866647 4.74866647 4.74866647 1 Ta Ta2 1 3.16577765 3.16577764 3.16577764 1 Rh Rh3 1 1.58288882 1.58288882 1.58288882 1 [/CIF]
AlRhTaTi
F-43m
216
cubic
-43m
9,386.670592
false
[CIF] data_NaCd2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74725727 _cell_length_b 4.74725727 _cell_length_c 4.74725727 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCd2Ir _chemical_formula_sum 'Na1 Cd2 Ir1' _cell_volume 75.65076217 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.67840890 1.67840890 1.67840890 1 Cd Cd1 1 5.03522672 5.03522672 5.03522672 1 Ir Ir2 1 3.35681781 3.35681781 3.35681781 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd2IrNa
Fm-3m
225
cubic
m-3m
9,658.65962
false
[CIF] data_YPuZr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15583233 _cell_length_b 5.15583233 _cell_length_c 5.15583233 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YPuZr2 _chemical_formula_sum 'Y1 Pu1 Zr2' _cell_volume 96.91284821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 3.64572400 3.64572400 3.64572400 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 1.82286200 1.82286200 1.82286200 1 Zr Zr3 1 5.46858600 5.46858600 5.46858600 1 [/CIF]
PuYZr2
Fm-3m
225
cubic
m-3m
8,830.255398
false
[CIF] data_Sc2SiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93401446 _cell_length_b 4.93401446 _cell_length_c 4.93401446 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SiSn _chemical_formula_sum 'Sc2 Si1 Sn1' _cell_volume 84.93491467 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.48887508 3.48887508 3.48887508 1 Sc Sc1 1 1.74443754 1.74443754 1.74443754 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 5.23331262 5.23331262 5.23331262 1 [/CIF]
Sc2SiSn
F-43m
216
cubic
-43m
4,627.799538
false
[CIF] data_Na2ZnHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20941732 _cell_length_b 5.20941732 _cell_length_c 5.20941732 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2ZnHg _chemical_formula_sum 'Na2 Zn1 Hg1' _cell_volume 99.96603112 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.68361431 3.68361431 3.68361431 1 Na Na1 1 5.52542147 5.52542147 5.52542147 1 Na Na2 1 1.84180716 1.84180716 1.84180715 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgNa2Zn
Fm-3m
225
cubic
m-3m
5,181.804157
false
[CIF] data_Mo3Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40374522 _cell_length_b 5.40374522 _cell_length_c 5.40374522 _cell_angle_alpha 116.87064901 _cell_angle_beta 116.87064901 _cell_angle_gamma 116.87064901 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3Pb _chemical_formula_sum 'Mo3 Pb1' _cell_volume 71.00363158 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.30213008 -1.32913542 0.96687477 1 Mo Mo1 1 -2.30213008 -1.32913542 0.96687477 1 Mo Mo2 1 -0.00000000 2.65827085 0.96687477 1 Pb Pb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mo3Pb
R-3m
166
trigonal
-3m
11,578.276529
false
[CIF] data_BePtSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21093947 _cell_length_b 3.45360887 _cell_length_c 6.05072752 _cell_angle_alpha 90.00000000 _cell_angle_beta 97.52404424 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BePtSe2 _chemical_formula_sum 'Be1 Pt1 Se2' _cell_volume 87.23771444 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.20365290 0.00000000 2.36808966 1 Pt Pt1 1 2.98182777 1.72680444 2.14695871 1 Se Se2 1 3.98835516 0.00000000 0.68505137 1 Se Se3 1 1.16506906 1.72680444 3.79784644 1 [/CIF]
BePtSe2
Pm
6
monoclinic
m
6,890.850096
false
[CIF] data_NbHgSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08204862 _cell_length_b 6.08204862 _cell_length_c 6.08204862 _cell_angle_alpha 142.25722314 _cell_angle_beta 142.25722314 _cell_angle_gamma 54.44152696 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbHgSe2 _chemical_formula_sum 'Nb1 Hg1 Se2' _cell_volume 83.72102998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96720782 -0.00000000 2.70423290 1 Nb Nb1 1 -0.00000000 -0.00000000 5.40846579 1 Se Se2 1 0.00000000 1.96720782 2.70423290 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgNbSe2
I-4m2
119
tetragonal
-42m
8,953.479603
false
[CIF] data_Y2CoAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.12481309 _cell_length_b 7.12481309 _cell_length_c 7.12481309 _cell_angle_alpha 34.76968851 _cell_angle_beta 34.76968851 _cell_angle_gamma 34.76968851 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2CoAu _chemical_formula_sum 'Y2 Co1 Au1' _cell_volume 104.98284285 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.21129544 1 Co Co1 1 -0.00000000 -0.00000000 15.85986698 1 Y Y2 1 -0.00000000 0.00000000 0.73680975 1 Y Y3 1 -0.00000000 -0.00000000 4.28505606 1 [/CIF]
AuCoY2
R3m
160
trigonal
3m
6,860.119336
false
[CIF] data_EuZrMn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75934704 _cell_length_b 4.75934704 _cell_length_c 4.75934704 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuZrMn2 _chemical_formula_sum 'Eu1 Zr1 Mn2' _cell_volume 76.23021115 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 3.36536657 3.36536656 3.36536656 1 Mn Mn1 1 1.68268328 1.68268328 1.68268328 1 Mn Mn2 1 5.04804985 5.04804985 5.04804985 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
EuMn2Zr
Fm-3m
225
cubic
m-3m
7,690.870924
false
[CIF] data_Nb2RuSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04639060 _cell_length_b 3.04639060 _cell_length_c 7.03783088 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.09323161 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2RuSe _chemical_formula_sum 'Nb2 Ru1 Se1' _cell_volume 65.30267030 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.13347487 0.00000000 1.79070646 1 Nb Nb1 1 2.13347487 0.00000000 5.24712442 1 Ru Ru2 1 0.00000000 0.00000000 3.51891544 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Nb2RuSe
Cmmm
65
orthorhombic
mmm
9,302.777244
false
[CIF] data_BeMoRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89832094 _cell_length_b 3.89832094 _cell_length_c 3.55903701 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeMoRh2 _chemical_formula_sum 'Be1 Mo1 Rh2' _cell_volume 54.08635143 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 1.94916047 1.94916047 0.00000000 1 Rh Rh2 1 1.94916047 0.00000000 1.77951851 1 Rh Rh3 1 0.00000000 1.94916047 1.77951851 1 [/CIF]
BeMoRh2
P4/mmm
123
tetragonal
4/mmm
9,541.549787
false
[CIF] data_Ru12Pt17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.31354330 _cell_length_b 8.31354330 _cell_length_c 8.31354330 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru12Pt17 _chemical_formula_sum 'Ru12 Pt17' _cell_volume 442.32002140 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 1.35769979 5.23349140 1.35769979 1 Pt Pt1 1 3.44212667 0.43366494 3.44212667 1 Pt Pt2 1 1.35769979 4.36616152 -1.35769979 1 Pt Pt3 1 -1.35769979 4.36616152 1.35769979 1 Pt Pt4 1 1.35769979 -1.35769979 4.36616152 1 Pt Pt5 1 -1.35769979 1.35769979 4.36616152 1 Pt Pt6 1 3.44212667 3.44212667 0.43366494 1 Pt Pt7 1 1.35769979 1.35769979 5.23349140 1 Pt Pt8 1 4.36616152 -1.35769979 1.35769979 1 Pt Pt9 1 4.36616152 1.35769979 -1.35769979 1 Pt Pt10 1 5.23349140 1.35769979 1.35769979 1 Pt Pt11 1 0.43366494 3.44212667 3.44212667 1 Pt Pt12 1 1.65335600 -1.65335600 1.65335600 1 Pt Pt13 1 3.14647046 3.14647046 3.14647046 1 Pt Pt14 1 1.65335600 1.65335600 -1.65335600 1 Pt Pt15 1 -1.65335600 1.65335600 1.65335600 1 Pt Pt16 1 0.00000000 0.00000000 0.00000000 1 Ru Ru17 1 3.93947393 -2.11970584 3.93947393 1 Ru Ru18 1 0.86035253 2.68012062 0.86035253 1 Ru Ru19 1 -0.86035253 6.91953230 0.86035253 1 Ru Ru20 1 0.86035253 6.91953230 -0.86035253 1 Ru Ru21 1 -0.86035253 0.86035253 6.91953230 1 Ru Ru22 1 0.86035253 -0.86035253 6.91953230 1 Ru Ru23 1 0.86035253 0.86035253 2.68012062 1 Ru Ru24 1 3.93947393 3.93947393 -2.11970584 1 Ru Ru25 1 6.91953230 0.86035253 -0.86035253 1 Ru Ru26 1 6.91953230 -0.86035253 0.86035253 1 Ru Ru27 1 -2.11970584 3.93947393 3.93947393 1 Ru Ru28 1 2.68012062 0.86035253 0.86035253 1 [/CIF]
Pt17Ru12
I-43m
217
cubic
-43m
17,003.58585
false
[CIF] data_SrHfMgZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29004189 _cell_length_b 5.29004189 _cell_length_c 5.29004189 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHfMgZr _chemical_formula_sum 'Sr1 Hf1 Mg1 Zr1' _cell_volume 104.67966745 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.87031224 1.87031224 1.87031225 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 3.74062449 3.74062449 3.74062449 1 Zr Zr3 1 5.61093674 5.61093674 5.61093674 1 [/CIF]
HfMgSrZr
F-43m
216
cubic
-43m
6,053.959516
false
[CIF] data_BaBe2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65531871 _cell_length_b 3.65531871 _cell_length_c 7.00425266 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBe2Te _chemical_formula_sum 'Ba1 Be2 Te1' _cell_volume 93.58630540 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 3.50212633 1 Be Be1 1 1.82765936 1.82765936 5.90019129 1 Be Be2 1 1.82765936 1.82765936 1.10406137 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaBe2Te
P4/mmm
123
tetragonal
4/mmm
5,020.518674
false
[CIF] data_ZnSi2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36673830 _cell_length_b 3.36673830 _cell_length_c 5.04172339 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSi2Mo _chemical_formula_sum 'Zn1 Si2 Mo1' _cell_volume 57.14756547 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.68336915 1.68336915 3.89226576 1 Si Si1 1 0.00000000 0.00000000 4.96737849 1 Si Si2 1 1.68336915 1.68336915 1.31274024 1 Zn Zn3 1 0.00000000 0.00000000 2.43192398 1 [/CIF]
MoSi2Zn
P4mm
99
tetragonal
4mm
6,320.225716
false
[CIF] data_NaHfHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12512377 _cell_length_b 4.96529928 _cell_length_c 6.06118322 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHfHg2 _chemical_formula_sum 'Na1 Hf1 Hg2' _cell_volume 94.05243955 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.56256188 2.48264964 4.93205182 1 Hg Hg1 1 0.00000000 0.00000000 5.68448365 1 Hg Hg2 1 1.56256188 2.48264964 1.84028227 1 Na Na3 1 0.00000000 0.00000000 2.69614037 1 [/CIF]
HfHg2Na
Pmm2
25
orthorhombic
mm2
10,640.235336
false
[CIF] data_Tl4PdBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37365565 _cell_length_b 6.37365565 _cell_length_c 6.37365565 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl4PdBr _chemical_formula_sum 'Tl4 Pd1 Br1' _cell_volume 183.08416775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 2.25342756 2.25342756 2.25342756 1 Tl Tl2 1 3.38494328 3.38494328 5.62876698 1 Tl Tl3 1 3.38494328 5.62876698 3.38494328 1 Tl Tl4 1 5.62876698 3.38494328 3.38494328 1 Tl Tl5 1 5.62876698 5.62876698 5.62876698 1 [/CIF]
BrPdTl4
F-43m
216
cubic
-43m
9,104.796545
false
[CIF] data_LaCo2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30370781 _cell_length_b 4.30370781 _cell_length_c 3.74184448 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCo2Ag _chemical_formula_sum 'La1 Co2 Ag1' _cell_volume 69.30607269 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 0.00000000 2.15185390 1.87092224 1 Co Co2 1 2.15185390 0.00000000 1.87092224 1 La La3 1 2.15185390 2.15185390 0.00000000 1 [/CIF]
AgCo2La
P4/mmm
123
tetragonal
4/mmm
8,736.594664
false
[CIF] data_HfZnPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78399660 _cell_length_b 4.78399660 _cell_length_c 2.97668566 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.19648172 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZnPt2 _chemical_formula_sum 'Hf1 Zn1 Pt2' _cell_volume 66.04573521 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.93885421 0.00000000 0.00000000 1 Pt Pt1 1 1.46942711 -1.88744267 1.48834283 1 Pt Pt2 1 1.46942711 1.88744268 1.48834283 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfPt2Zn
Cmmm
65
orthorhombic
mmm
15,941.148438
false
[CIF] data_TlZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93125428 _cell_length_b 4.93125428 _cell_length_c 4.93125428 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlZnIn _chemical_formula_sum 'Tl1 Zn1 In1' _cell_volume 84.79245200 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.48692334 3.48692334 3.48692334 1 Tl Tl1 1 1.74346167 1.74346167 1.74346167 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InTlZn
F-43m
216
cubic
-43m
7,531.475478
false
[CIF] data_LiBe2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.61255584 _cell_length_b 2.61255584 _cell_length_c 6.48814926 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBe2Tc _chemical_formula_sum 'Li1 Be2 Tc1' _cell_volume 44.28452550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.26976167 1 Be Be1 1 1.30627792 1.30627792 1.33797479 1 Li Li2 1 0.00000000 0.00000000 3.01756069 1 Tc Tc3 1 1.30627792 1.30627792 5.10692681 1 [/CIF]
Be2LiTc
P4mm
99
tetragonal
4mm
4,644.818228
false
[CIF] data_IrSeF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24342588 _cell_length_b 4.24342588 _cell_length_c 4.24342588 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrSeF3 _chemical_formula_sum 'Ir1 Se1 F3' _cell_volume 76.40994063 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy F F0 1 0.00000000 2.12171294 2.12171294 1 F F1 1 2.12171294 0.00000000 2.12171294 1 F F2 1 2.12171294 2.12171294 0.00000000 1 Ir Ir3 1 2.12171294 2.12171294 2.12171294 1 Se Se4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
F3IrSe
Pm-3m
221
cubic
m-3m
7,131.830886
false
[CIF] data_HfIr2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63772870 _cell_length_b 4.63772870 _cell_length_c 3.28782233 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfIr2Br _chemical_formula_sum 'Hf1 Ir2 Br1' _cell_volume 70.71621698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 2.31886435 2.31886435 0.00000000 1 Ir Ir2 1 2.31886435 0.00000000 1.64391117 1 Ir Ir3 1 0.00000000 2.31886435 1.64391117 1 [/CIF]
BrHfIr2
P4/mmm
123
tetragonal
4/mmm
15,094.713103
false
[CIF] data_CrP2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37568907 _cell_length_b 4.37568907 _cell_length_c 2.86188454 _cell_angle_alpha 93.05779770 _cell_angle_beta 93.05779770 _cell_angle_gamma 93.08914750 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrP2Pd _chemical_formula_sum 'Cr1 P2 Pd1' _cell_volume 54.55108101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 1.39379735 1.58817749 1.42663210 1 P P2 1 1.39379735 -1.58817749 1.42663210 1 Pd Pd3 1 3.00955543 0.00000000 0.00000000 1 [/CIF]
CrP2Pd
C2/m
12
monoclinic
2/m
6,707.885522
false
[CIF] data_LaNiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41998962 _cell_length_b 5.29795959 _cell_length_c 3.42926656 _cell_angle_alpha 73.28294539 _cell_angle_beta 69.41859158 _cell_angle_gamma 37.29846303 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNiRh _chemical_formula_sum 'La1 Ni1 Rh1' _cell_volume 55.85609580 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.28603997 2.55614757 0.00929454 1 Ni Ni1 1 2.28603997 2.55614757 6.55712457 1 Rh Rh2 1 2.28603997 2.55614757 2.99232497 1 [/CIF]
LaNiRh
Fmm2
42
orthorhombic
mm2
8,933.657802
false
[CIF] data_BMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55460398 _cell_length_b 4.55460398 _cell_length_c 3.08978981 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 139.37420566 _symmetry_Int_Tables_number 1 _chemical_formula_structural BMo _chemical_formula_sum 'B2 Mo2' _cell_volume 41.73385751 _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 1.58111602 0.50677155 0.77244745 1 B B1 1 1.58111602 -0.50677155 2.31734236 1 Mo Mo2 1 1.58111602 -3.03845654 2.31734236 1 Mo Mo3 1 1.58111602 3.03845654 0.77244745 1 [/CIF]
B2Mo2
Cmcm
63
orthorhombic
mmm
8,496.574592
false
[CIF] data_CaGaCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48354625 _cell_length_b 4.48354625 _cell_length_c 4.48354625 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaGaCo2 _chemical_formula_sum 'Ca1 Ga1 Co2' _cell_volume 63.73088738 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 3.17034596 3.17034596 3.17034596 1 Co Co2 1 1.58517298 1.58517298 1.58517298 1 Ga Ga3 1 4.75551894 4.75551894 4.75551894 1 [/CIF]
CaCo2Ga
F-43m
216
cubic
-43m
5,931.983859
false
[CIF] data_KMnMoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53608362 _cell_length_b 4.53608362 _cell_length_c 4.53608362 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMnMoPt _chemical_formula_sum 'K1 Mn1 Mo1 Pt1' _cell_volume 65.99760245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.20749549 3.20749549 3.20749549 1 Mo Mo2 1 1.60374775 1.60374775 1.60374775 1 Pt Pt3 1 4.81124324 4.81124324 4.81124324 1 [/CIF]
KMnMoPt
F-43m
216
cubic
-43m
9,688.851306
false
[CIF] data_BeNbV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.57992910 _cell_length_b 2.57992910 _cell_length_c 8.11878966 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNbV2 _chemical_formula_sum 'Be1 Nb1 V2' _cell_volume 54.03894132 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.00000000 0.00000000 4.05939483 1 V V2 1 1.28996455 1.28996455 6.45773458 1 V V3 1 1.28996455 1.28996455 1.66105508 1 [/CIF]
BeNbV2
P4/mmm
123
tetragonal
4/mmm
6,262.52934
false
[CIF] data_NbAlCrIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53947850 _cell_length_b 4.53947850 _cell_length_c 4.53947850 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlCrIn _chemical_formula_sum 'Nb1 Al1 Cr1 In1' _cell_volume 66.14589430 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 3.20989603 3.20989603 3.20989603 1 In In2 1 1.60494801 1.60494801 1.60494802 1 Nb Nb3 1 4.81484405 4.81484405 4.81484405 1 [/CIF]
AlCrInNb
F-43m
216
cubic
-43m
7,197.421811
false
[CIF] data_HfMnIr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15591237 _cell_length_b 5.15591237 _cell_length_c 5.15591237 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMnIr4 _chemical_formula_sum 'Hf1 Mn1 Ir4' _cell_volume 96.91736200 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.82289030 1.82289030 1.82289030 1 Ir Ir1 1 2.73045043 2.73045043 4.56111077 1 Ir Ir2 1 2.73045043 4.56111077 2.73045043 1 Ir Ir3 1 4.56111077 2.73045043 2.73045043 1 Ir Ir4 1 4.56111077 4.56111077 4.56111077 1 Mn Mn5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfIr4Mn
F-43m
216
cubic
-43m
17,172.895595
false
[CIF] data_Nb2BBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73628913 _cell_length_b 5.73628913 _cell_length_c 5.73628913 _cell_angle_alpha 144.33995360 _cell_angle_beta 144.33995360 _cell_angle_gamma 51.31924445 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2BBr _chemical_formula_sum 'Nb2 B1 Br1' _cell_volume 63.80519479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1 Br Br1 1 1.75641836 0.00000000 2.58529506 1 Nb Nb2 1 0.00000000 -0.00000000 5.17059011 1 Nb Nb3 1 -0.00000000 1.75641836 2.58529506 1 [/CIF]
BBrNb2
I-4m2
119
tetragonal
-42m
7,196.673406
false
[CIF] data_RbOsO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97220557 _cell_length_b 6.97220557 _cell_length_c 6.97220557 _cell_angle_alpha 46.83408939 _cell_angle_beta 46.83408939 _cell_angle_gamma 46.83408939 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbOsO3 _chemical_formula_sum 'Rb2 Os2 O6' _cell_volume 164.76067244 _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 O O0 1 -1.13726878 -1.95096933 8.23853591 1 O O1 1 2.25822339 -0.00941899 8.23853591 1 O O2 1 -1.12095461 1.96038832 8.23853591 1 O O3 1 1.12095461 -1.96038832 10.34560255 1 O O4 1 -2.25822339 0.00941899 10.34560255 1 O O5 1 1.13726878 1.95096933 10.34560255 1 Os Os6 1 0.00000000 0.00000000 3.08275826 1 Os Os7 1 -0.00000000 -0.00000000 15.50138020 1 Rb Rb8 1 0.00000000 0.00000000 6.78102337 1 Rb Rb9 1 0.00000000 0.00000000 11.80311509 1 [/CIF]
O6Os2Rb2
R-3
148
trigonal
-3
6,524.734884
false
[CIF] data_NaZn3As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04546984 _cell_length_b 5.04546984 _cell_length_c 5.04546984 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZn3As _chemical_formula_sum 'Na1 Zn3 As1' _cell_volume 128.44134460 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 As As1 1 2.52273492 2.52273492 2.52273492 1 Zn Zn2 1 2.52273492 0.00000000 2.52273492 1 Zn Zn3 1 2.52273492 2.52273492 0.00000000 1 Zn Zn4 1 0.00000000 2.52273492 2.52273492 1 [/CIF]
AsNaZn3
Pm-3m
221
cubic
m-3m
3,801.609114
false
[CIF] data_FeCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97315296 _cell_length_b 6.97315296 _cell_length_c 6.97315296 _cell_angle_alpha 50.02532522 _cell_angle_beta 50.02532522 _cell_angle_gamma 50.02532522 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCl3 _chemical_formula_sum 'Fe2 Cl6' _cell_volume 183.25635044 _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 1.08993531 -1.51529108 7.36311616 1 Cl Cl1 1 0.76731292 1.70155720 7.36311616 1 Cl Cl2 1 -1.85724822 -0.18626612 7.36311616 1 Cl Cl3 1 -1.08993531 1.51529108 10.89362331 1 Cl Cl4 1 -0.76731292 -1.70155720 10.89362331 1 Cl Cl5 1 1.85724822 0.18626612 10.89362331 1 Fe Fe6 1 -0.00000000 0.00000000 6.08310123 1 Fe Fe7 1 0.00000000 0.00000000 12.17363824 1 [/CIF]
Cl6Fe2
R-3
148
trigonal
-3
2,939.444177
false
[CIF] data_AlCrAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93237341 _cell_length_b 4.12185137 _cell_length_c 5.66820796 _cell_angle_alpha 90.00000000 _cell_angle_beta 98.97585181 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCrAg2 _chemical_formula_sum 'Al1 Cr1 Ag2' _cell_volume 67.67157025 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.81387195 0.00000000 5.58734671 1 Ag Ag1 1 1.52061756 2.06092568 1.41284831 1 Al Al2 1 2.26658236 0.00000000 2.90189836 1 Cr Cr3 1 0.68056019 2.06092568 4.09489695 1 [/CIF]
Ag2AlCr
Pm
6
monoclinic
m
7,231.75438
false
[CIF] data_LiMnSnIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43634457 _cell_length_b 4.43634457 _cell_length_c 4.43634457 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnSnIr _chemical_formula_sum 'Li1 Mn1 Sn1 Ir1' _cell_volume 61.73917383 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 1.56848467 1.56848467 1.56848466 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Mn Mn2 1 4.70545400 4.70545400 4.70545400 1 Sn Sn3 1 3.13696933 3.13696933 3.13696933 1 [/CIF]
IrLiMnSn
F-43m
216
cubic
-43m
10,027.004957
false
[CIF] data_CaLaAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73214650 _cell_length_b 3.73214650 _cell_length_c 7.71303915 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLaAg2 _chemical_formula_sum 'Ca1 La1 Ag2' _cell_volume 107.43428601 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.86607325 1.86607325 5.82684458 1 Ag Ag1 1 1.86607325 1.86607325 1.88619457 1 Ca Ca2 1 0.00000000 0.00000000 0.00000000 1 La La3 1 0.00000000 0.00000000 3.85651958 1 [/CIF]
Ag2CaLa
P4/mmm
123
tetragonal
4/mmm
6,100.946242
false
[CIF] data_Co2SiHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79096886 _cell_length_b 2.79096886 _cell_length_c 6.72612593 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2SiHg _chemical_formula_sum 'Co2 Si1 Hg1' _cell_volume 52.39320621 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 1.39548443 1.39548443 1.30025182 1 Co Co1 1 1.39548443 1.39548443 5.42587411 1 Hg Hg2 1 0.00000000 0.00000000 3.36306297 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Co2HgSi
P4/mmm
123
tetragonal
4/mmm
10,983.224509
false
[CIF] data_La2AsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07758947 _cell_length_b 5.07758947 _cell_length_c 3.75753877 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 98.75185766 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2AsRu _chemical_formula_sum 'La2 As1 Ru1' _cell_volume 95.74856995 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 1.65299185 1.92693971 1.87876938 1 La La2 1 1.65299185 -1.92693971 1.87876938 1 Ru Ru3 1 3.30598370 -0.00000000 0.00000000 1 [/CIF]
AsLa2Ru
Cmmm
65
orthorhombic
mmm
7,870.162934
false
[CIF] data_MgNbInMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72260781 _cell_length_b 4.72260781 _cell_length_c 4.72260781 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNbInMo _chemical_formula_sum 'Mg1 Nb1 In1 Mo1' _cell_volume 74.47845281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.33938801 3.33938801 3.33938801 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 1.66969400 1.66969401 1.66969400 1 Nb Nb3 1 5.00908201 5.00908201 5.00908201 1 [/CIF]
InMgMoNb
F-43m
216
cubic
-43m
7,312.708016
false
[CIF] data_ReSnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12903244 _cell_length_b 4.12903244 _cell_length_c 4.12903244 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSnO3 _chemical_formula_sum 'Re1 Sn1 O3' _cell_volume 70.39549788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O O0 1 2.06451622 0.00000000 0.00000000 1 O O1 1 0.00000000 2.06451622 0.00000000 1 O O2 1 0.00000000 0.00000000 2.06451622 1 Re Re3 1 2.06451622 2.06451622 2.06451622 1 Sn Sn4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
O3ReSn
Pm-3m
221
cubic
m-3m
8,324.814718
false
[CIF] data_ScRe2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90684663 _cell_length_b 3.83032805 _cell_length_c 5.93439012 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRe2Pd _chemical_formula_sum 'Sc1 Re2 Pd1' _cell_volume 66.07454514 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.45342332 1.91516402 4.38404138 1 Re Re1 1 0.00000000 0.00000000 0.19181023 1 Re Re2 1 1.45342332 1.91516402 1.25935710 1 Sc Sc3 1 0.00000000 0.00000000 3.06637652 1 [/CIF]
PdRe2Sc
Pmm2
25
orthorhombic
mm2
13,163.520229
false
[CIF] data_Sc4TiCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.96831520 _cell_length_b 5.96831520 _cell_length_c 5.96831520 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4TiCl _chemical_formula_sum 'Sc4 Ti1 Cl1' _cell_volume 150.32813013 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 5.24798885 5.24798885 3.19248345 1 Sc Sc2 1 5.24798885 3.19248345 5.24798885 1 Sc Sc3 1 3.19248345 5.24798885 5.24798885 1 Sc Sc4 1 3.19248345 3.19248345 3.19248345 1 Ti Ti5 1 6.33035422 6.33035422 6.33035423 1 [/CIF]
ClSc4Ti
F-43m
216
cubic
-43m
2,906.71019
false