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_Al2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43491270 _cell_length_b 4.43491270 _cell_length_c 2.68780181 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2W _chemical_formula_sum 'Al2 W1' _cell_volume 45.78234408 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.21745635 1.28024902 1.34390090 1 Al Al1 1 0.00000000 2.56049804 1.34390090 1 W W2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2W
P6/mmm
191
hexagonal
6/mmm
8,625.187451
false
[CIF] data_LaTc2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46960926 _cell_length_b 4.46960926 _cell_length_c 3.66796977 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTc2Se _chemical_formula_sum 'La1 Tc2 Se1' _cell_volume 73.27652486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.23480463 2.23480463 0.00000000 1 Se Se1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 0.00000000 2.23480463 1.83398489 1 Tc Tc3 1 2.23480463 0.00000000 1.83398489 1 [/CIF]
LaSeTc2
P4/mmm
123
tetragonal
4/mmm
9,419.940715
false
[CIF] data_NaTlGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55518927 _cell_length_b 5.55518927 _cell_length_c 5.44489590 _cell_angle_alpha 98.66924105 _cell_angle_beta 98.66924105 _cell_angle_gamma 34.69317341 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTlGa2 _chemical_formula_sum 'Na1 Tl1 Ga2' _cell_volume 94.43970679 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.00155598 -0.00000000 4.02560251 1 Ga Ga1 1 7.74369260 -0.00000000 1.35097715 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 4.87262429 0.00000000 2.68828983 1 [/CIF]
Ga2NaTl
C2/m
12
monoclinic
2/m
6,449.801843
false
[CIF] data_ScReSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34472598 _cell_length_b 3.34472598 _cell_length_c 7.23026435 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScReSn2 _chemical_formula_sum 'Sc1 Re1 Sn2' _cell_volume 80.88635464 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 3.61513217 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 1.67236299 1.67236299 2.04025255 1 Sn Sn3 1 1.67236299 1.67236299 5.19001180 1 [/CIF]
ReScSn2
P4/mmm
123
tetragonal
4/mmm
9,619.672376
false
[CIF] data_Li4BeGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91240234 _cell_length_b 4.91240234 _cell_length_c 4.91240234 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4BeGa _chemical_formula_sum 'Li4 Be1 Ga1' _cell_volume 83.82369332 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 1.73679651 1.73679651 1.73679651 1 Li Li2 1 2.60476707 2.60476707 4.34241895 1 Li Li3 1 2.60476707 4.34241895 2.60476707 1 Li Li4 1 4.34241895 2.60476707 2.60476707 1 Li Li5 1 4.34241895 4.34241895 4.34241895 1 [/CIF]
BeGaLi4
F-43m
216
cubic
-43m
2,109.738253
false
[CIF] data_AgHg2PO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.84929300 _cell_length_b 9.49439200 _cell_length_c 6.27168500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgHg2PO4 _chemical_formula_sum 'Ag4 Hg8 P4 O16' _cell_volume 526.93854873 _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 4.67973622 1.41320227 3.13584250 1 Ag Ag1 1 0.25508972 3.33399373 3.13584250 1 Ag Ag2 1 8.59420328 6.16039827 3.13584250 1 Ag Ag3 1 4.16955678 8.08118973 3.13584250 1 Hg Hg4 1 6.66329640 4.44283428 4.47671621 1 Hg Hg5 1 6.61064310 9.19003028 1.79496879 1 Hg Hg6 1 2.23864990 0.30436172 1.79496879 1 Hg Hg7 1 2.18599660 5.05155772 1.79496879 1 Hg Hg8 1 2.18599660 5.05155772 4.47671621 1 Hg Hg9 1 2.23864990 0.30436172 4.47671621 1 Hg Hg10 1 6.61064310 9.19003028 4.47671621 1 Hg Hg11 1 6.66329640 4.44283428 1.79496879 1 P P12 1 4.03694128 2.71450364 0.00000000 1 P P13 1 4.81235172 6.77988836 0.00000000 1 P P14 1 0.38770522 7.46169964 0.00000000 1 P P15 1 8.46158778 2.03269236 0.00000000 1 O O16 1 0.43028802 1.87306315 4.95908405 1 O O17 1 1.02819050 6.03629707 0.00000000 1 O O18 1 7.33401971 0.92934907 0.00000000 1 O O19 1 1.51527329 8.56504293 0.00000000 1 O O20 1 3.99435848 6.62025915 1.31260095 1 O O21 1 2.90937321 3.81784693 0.00000000 1 O O22 1 8.41900498 7.62132885 4.95908405 1 O O23 1 7.82110250 3.45809493 0.00000000 1 O O24 1 8.41900498 7.62132885 1.31260095 1 O O25 1 5.45283700 8.20529093 0.00000000 1 O O26 1 4.85493452 2.87413285 4.95908405 1 O O27 1 0.43028802 1.87306315 1.31260095 1 O O28 1 3.39645600 1.28910107 0.00000000 1 O O29 1 5.93991979 5.67654507 0.00000000 1 O O30 1 4.85493452 2.87413285 1.31260095 1 O O31 1 3.99435848 6.62025915 4.95908405 1 [/CIF]
Ag4Hg8O16P4
Pbam
55
orthorhombic
mmm
7,613.776461
false
[CIF] data_CoBr2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52492093 _cell_length_b 3.60194929 _cell_length_c 5.51964691 _cell_angle_alpha 90.00000000 _cell_angle_beta 114.06933915 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoBr2Cl _chemical_formula_sum 'Co1 Br2 Cl1' _cell_volume 82.14018241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 2.29424381 1.80097465 1.56130473 1 Br Br1 1 -0.02046625 1.80097465 3.47842300 1 Cl Cl2 1 0.00000000 0.00000000 0.00000000 1 Co Co3 1 1.13688878 0.00000000 2.51986386 1 [/CIF]
Br2ClCo
P2/m
10
monoclinic
2/m
5,138.768614
false
[CIF] data_Cu4(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.39967600 _cell_length_b 7.87271789 _cell_length_c 9.55199906 _cell_angle_alpha 109.58101417 _cell_angle_beta 111.78136829 _cell_angle_gamma 92.27824191 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu4(PO4)3 _chemical_formula_sum 'Cu8 P6 O24' _cell_volume 478.20495526 _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 Cu Cu0 1 5.00516905 3.46869719 0.67185851 1 Cu Cu1 1 1.00381129 3.85121933 2.41926407 1 Cu Cu2 1 5.07624192 0.47589908 0.80735242 1 Cu Cu3 1 5.30514975 -0.19366986 4.45354570 1 Cu Cu4 1 -1.76285375 4.71537086 3.76169130 1 Cu Cu5 1 2.53848471 0.67048167 5.79597293 1 Cu Cu6 1 -1.53394592 4.04580192 7.40788458 1 Cu Cu7 1 -1.46287305 1.05300381 7.54337849 1 P P8 1 -0.08674648 2.25285231 4.99215307 1 P P9 1 0.21965865 -1.40077313 6.11820739 1 P P10 1 6.80298000 5.69818390 0.50383227 1 P P11 1 -3.26068400 -1.17648290 7.71140473 1 P P12 1 3.32263735 5.92247413 2.09702961 1 P P13 1 3.62904248 2.26884869 3.22308393 1 O O14 1 3.77327004 0.96040622 4.08215948 1 O O15 1 6.13490666 7.04148985 0.62364329 1 O O16 1 2.14916844 2.41817746 2.86027442 1 O O17 1 -0.92738380 2.47619196 6.32679226 1 O O18 1 -2.70615826 2.51834005 8.08712038 1 O O19 1 4.04674504 -0.44757809 6.32972510 1 O O20 1 4.49245212 6.14831228 3.12033596 1 O O21 1 6.24845426 2.00336095 0.12811662 1 O O22 1 4.46967980 2.04550904 1.88844474 1 O O23 1 2.00880638 5.56609776 2.78785711 1 O O24 1 1.53348962 -1.04439676 5.42737989 1 O O25 1 -0.23097404 3.56129478 4.13307752 1 O O26 1 -0.95015612 -1.62661128 5.09490104 1 O O27 1 1.39312756 2.10352354 5.35496258 1 O O28 1 2.44661482 1.35725353 7.79384463 1 O O29 1 3.63765779 4.73306551 1.12303933 1 O O30 1 4.20391078 3.46368630 3.98678058 1 O O31 1 -0.66161478 1.05801470 4.22845642 1 O O32 1 -2.59261066 -2.51978885 7.59159371 1 O O33 1 -0.50444904 4.96927909 1.88551190 1 O O34 1 1.09568118 3.16444747 0.42139237 1 O O35 1 3.22598651 7.25046403 1.26968131 1 O O36 1 -0.09536179 -0.21136451 7.09219767 1 O O37 1 0.31630949 -2.72876303 6.94555569 1 [/CIF]
Cu8O24P6
P-1
2
triclinic
-1
3,743.973887
false
[CIF] data_CaFe3Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97593107 _cell_length_b 4.97593107 _cell_length_c 4.97593107 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaFe3Pb _chemical_formula_sum 'Ca1 Fe3 Pb1' _cell_volume 123.20350601 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.48796553 2.48796553 2.48796553 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Fe Fe2 1 2.48796553 0.00000000 2.48796553 1 Fe Fe3 1 2.48796553 2.48796553 0.00000000 1 Fe Fe4 1 0.00000000 2.48796553 2.48796553 1 [/CIF]
CaFe3Pb
Pm-3m
221
cubic
m-3m
5,590.857064
false
[CIF] data_CdCu2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38709751 _cell_length_b 4.38709751 _cell_length_c 4.38709751 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCu2Si _chemical_formula_sum 'Cd1 Cu2 Si1' _cell_volume 59.70584713 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 3.10214640 3.10214640 3.10214640 1 Cu Cu1 1 4.65321960 4.65321960 4.65321960 1 Cu Cu2 1 1.55107320 1.55107320 1.55107320 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdCu2Si
Fm-3m
225
cubic
m-3m
7,442.171569
false
[CIF] data_AlHgTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10266079 _cell_length_b 5.10266079 _cell_length_c 5.10266079 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlHgTe _chemical_formula_sum 'Al1 Hg1 Te1' _cell_volume 93.94530903 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 3.60812605 3.60812605 3.60812605 1 Te Te2 1 1.80406303 1.80406303 1.80406303 1 [/CIF]
AlHgTe
F-43m
216
cubic
-43m
6,277.867637
false
[CIF] data_NaGaMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74324707 _cell_length_b 3.95310515 _cell_length_c 7.00139053 _cell_angle_alpha 90.00000000 _cell_angle_beta 95.40802761 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaGaMo2 _chemical_formula_sum 'Na1 Ga1 Mo2' _cell_volume 75.58752646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.90219537 1.97655258 5.56065754 1 Mo Mo1 1 -0.41323325 0.00000000 6.96790841 1 Mo Mo2 1 1.08529829 1.97655258 1.34760107 1 Na Na3 1 2.26256961 0.00000000 3.54939730 1 [/CIF]
GaMo2Na
Pm
6
monoclinic
m
6,252.934249
false
[CIF] data_CrInRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40044817 _cell_length_b 4.40044817 _cell_length_c 4.40044817 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrInRh _chemical_formula_sum 'Cr1 In1 Rh1' _cell_volume 60.25259164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 1.55579337 1.55579337 1.55579337 1 Rh Rh2 1 3.11158674 3.11158674 3.11158674 1 [/CIF]
CrInRh
F-43m
216
cubic
-43m
7,433.372087
false
[CIF] data_ScCd2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07005412 _cell_length_b 4.07005412 _cell_length_c 5.06609377 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCd2As _chemical_formula_sum 'Sc1 Cd2 As1' _cell_volume 83.92156851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.03502706 2.03502706 0.00000000 1 Cd Cd1 1 2.03502706 0.00000000 2.53304689 1 Cd Cd2 1 0.00000000 2.03502706 2.53304689 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsCd2Sc
P4/mmm
123
tetragonal
4/mmm
6,820.499379
false
[CIF] data_Nd2ZrSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27411876 _cell_length_b 5.27411876 _cell_length_c 5.27411876 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2ZrSi _chemical_formula_sum 'Nd2 Zr1 Si1' _cell_volume 103.73724639 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 5.59404771 5.59404771 5.59404771 1 Nd Nd1 1 1.86468257 1.86468257 1.86468257 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 3.72936514 3.72936514 3.72936514 1 [/CIF]
Nd2SiZr
Fm-3m
225
cubic
m-3m
6,527.617239
false
[CIF] data_InNi2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23575727 _cell_length_b 3.23575727 _cell_length_c 6.27477670 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InNi2Sb _chemical_formula_sum 'In1 Ni2 Sb1' _cell_volume 65.69769709 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 1.61787864 1.61787864 1.56230739 1 Ni Ni2 1 1.61787864 1.61787864 4.71246931 1 Sb Sb3 1 0.00000000 0.00000000 3.13738835 1 [/CIF]
InNi2Sb
P4/mmm
123
tetragonal
4/mmm
8,946.620729
false
[CIF] data_CaMgSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07087821 _cell_length_b 5.07087821 _cell_length_c 5.07087821 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMgSn _chemical_formula_sum 'Ca1 Mg1 Sn1' _cell_volume 92.20076884 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 3.58565237 3.58565237 3.58565237 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 5.37847856 5.37847855 5.37847856 1 [/CIF]
CaMgSn
F-43m
216
cubic
-43m
3,297.511324
false
[CIF] data_ScSi2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76423393 _cell_length_b 4.76423393 _cell_length_c 4.76423393 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSi2Hg _chemical_formula_sum 'Sc1 Si2 Hg1' _cell_volume 76.46527159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.36882212 3.36882212 3.36882212 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 1.68441106 1.68441106 1.68441106 1 Si Si3 1 5.05323318 5.05323318 5.05323318 1 [/CIF]
HgScSi2
Fm-3m
225
cubic
m-3m
6,552.160334
false
[CIF] data_KLaNbNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02987702 _cell_length_b 5.02987702 _cell_length_c 5.02987702 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaNbNi _chemical_formula_sum 'K1 La1 Nb1 Ni1' _cell_volume 89.98230265 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 5.33499022 5.33499022 5.33499023 1 Nb Nb2 1 1.77833007 1.77833007 1.77833008 1 Ni Ni3 1 3.55666015 3.55666015 3.55666015 1 [/CIF]
KLaNbNi
F-43m
216
cubic
-43m
6,082.52462
false
[CIF] data_TcHgPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81205506 _cell_length_b 4.81205506 _cell_length_c 4.81205506 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcHgPd3 _chemical_formula_sum 'Tc1 Hg1 Pd3' _cell_volume 111.42734017 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.40602753 2.40602753 2.40602753 1 Pd Pd1 1 0.00000000 2.40602753 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 2.40602753 1 Pd Pd3 1 2.40602753 0.00000000 0.00000000 1 Tc Tc4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgPd3Tc
Pm-3m
221
cubic
m-3m
9,220.97612
false
[CIF] data_MnTeBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25991050 _cell_length_b 5.25991050 _cell_length_c 5.25991050 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnTeBr2 _chemical_formula_sum 'Mn1 Te1 Br2' _cell_volume 102.90111119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 1.85965919 1.85965919 1.85965919 1 Br Br1 1 5.57897757 5.57897757 5.57897757 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 3.71931838 3.71931838 3.71931838 1 [/CIF]
Br2MnTe
Fm-3m
225
cubic
m-3m
5,524.517427
false
[CIF] data_CoCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73299316 _cell_length_b 4.73299316 _cell_length_c 4.43319904 _cell_angle_alpha 114.71158306 _cell_angle_beta 114.71158306 _cell_angle_gamma 30.67513108 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoCu _chemical_formula_sum 'Co2 Cu2' _cell_volume 45.65672708 _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 3.88722696 -0.00000000 3.82914359 1 Co Co1 1 3.31987410 0.00000000 0.16587126 1 Cu Cu2 1 0.25366894 0.00000000 1.82023347 1 Cu Cu3 1 6.95343212 0.00000000 2.17478137 1 [/CIF]
Co2Cu2
C2/m
12
monoclinic
2/m
8,909.157584
false
[CIF] data_NaHgAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97370892 _cell_length_b 4.96099640 _cell_length_c 5.72432980 _cell_angle_alpha 90.00000000 _cell_angle_beta 96.28327610 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHgAu2 _chemical_formula_sum 'Na1 Hg1 Au2' _cell_volume 83.94122756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 1.78287418 2.48049820 5.64257192 1 Au Au1 1 2.22749109 0.00000000 1.41766420 1 Hg Hg2 1 1.62801396 2.48049820 2.78907786 1 Na Na3 1 0.22965656 0.00000000 4.37554459 1 [/CIF]
Au2HgNa
Pm
6
monoclinic
m
12,215.741138
false
[CIF] data_CaCuSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68990156 _cell_length_b 3.94846704 _cell_length_c 6.75413625 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCuSn2 _chemical_formula_sum 'Ca1 Cu1 Sn2' _cell_volume 98.40408207 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 3.42591181 1 Cu Cu1 1 1.84495078 1.97423352 5.40814888 1 Sn Sn2 1 0.00000000 0.00000000 6.55010690 1 Sn Sn3 1 1.84495078 1.97423352 1.50117304 1 [/CIF]
CaCuSn2
Pmm2
25
orthorhombic
mm2
5,755.014157
false
[CIF] data_Li2InFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18292600 _cell_length_b 3.18292600 _cell_length_c 6.25840479 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2InFe _chemical_formula_sum 'Li2 In1 Fe1' _cell_volume 63.40401109 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 0.00000000 0.00000000 3.12920240 1 Li Li2 1 1.59146300 1.59146300 4.83093613 1 Li Li3 1 1.59146300 1.59146300 1.42746866 1 [/CIF]
FeInLi2
P4/mmm
123
tetragonal
4/mmm
4,833.19867
false
[CIF] data_In2GaPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20453097 _cell_length_b 3.20453097 _cell_length_c 8.16499538 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2GaPd _chemical_formula_sum 'In2 Ga1 Pd1' _cell_volume 83.84649055 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.70887994 1 In In1 1 1.60226549 1.60226549 7.95623637 1 In In2 1 0.00000000 0.00000000 2.44147667 1 Pd Pd3 1 1.60226549 1.60226549 4.30589539 1 [/CIF]
GaIn2Pd
P4mm
99
tetragonal
4mm
8,036.269284
false
[CIF] data_KInSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46862536 _cell_length_b 3.46862536 _cell_length_c 8.02478814 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KInSi2 _chemical_formula_sum 'K1 In1 Si2' _cell_volume 96.54913019 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 1.73431268 1.73431268 3.49570468 1 K K1 1 0.00000000 0.00000000 6.25080440 1 Si Si2 1 1.73431268 1.73431268 0.73587885 1 Si Si3 1 0.00000000 0.00000000 1.55479428 1 [/CIF]
InKSi2
P4mm
99
tetragonal
4mm
3,613.302863
false
[CIF] data_ScGa2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21500361 _cell_length_b 5.21500361 _cell_length_c 5.21500361 _cell_angle_alpha 129.21205411 _cell_angle_beta 129.21205411 _cell_angle_gamma 74.66960825 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScGa2Br _chemical_formula_sum 'Sc1 Ga2 Br1' _cell_volume 82.95436325 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 2.23640271 -0.00000000 2.07323832 1 Ga Ga1 1 0.00000000 -0.00000000 4.14647664 1 Ga Ga2 1 -0.00000000 2.23640271 2.07323832 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BrGa2Sc
I-4m2
119
tetragonal
-42m
5,290.743913
false
[CIF] data_LiBeNbCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25391163 _cell_length_b 4.25391163 _cell_length_c 4.25391163 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBeNbCr _chemical_formula_sum 'Li1 Be1 Nb1 Cr1' _cell_volume 54.43151136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50398488 1.50398488 1.50398488 1 Cr Cr1 1 4.51195464 4.51195464 4.51195464 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 3.00796976 3.00796976 3.00796976 1 [/CIF]
BeCrLiNb
F-43m
216
cubic
-43m
4,907.214666
false
[CIF] data_LaZnPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44766622 _cell_length_b 3.44766622 _cell_length_c 6.62101490 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZnPt2 _chemical_formula_sum 'La1 Zn1 Pt2' _cell_volume 78.70004716 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.31050745 1 Pt Pt1 1 1.72383311 1.72383311 5.25704498 1 Pt Pt2 1 1.72383311 1.72383311 1.36396992 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LaPt2Zn
P4/mmm
123
tetragonal
4/mmm
12,542.727048
false
[CIF] data_KBa2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19657427 _cell_length_b 6.19657427 _cell_length_c 4.77249834 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBa2Nb _chemical_formula_sum 'K1 Ba2 Nb1' _cell_volume 183.25216129 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.09828714 0.00000000 2.38624917 1 Ba Ba1 1 0.00000000 3.09828714 2.38624917 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 3.09828714 3.09828714 0.00000000 1 [/CIF]
Ba2KNb
P4/mmm
123
tetragonal
4/mmm
3,684.950357
false
[CIF] data_GeMo2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45135513 _cell_length_b 4.45135513 _cell_length_c 3.12127321 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeMo2Se _chemical_formula_sum 'Ge1 Mo2 Se1' _cell_volume 61.84666315 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.00000000 2.22567757 1.56063661 1 Mo Mo2 1 2.22567757 0.00000000 1.56063661 1 Se Se3 1 2.22567757 2.22567757 0.00000000 1 [/CIF]
GeMo2Se
P4/mmm
123
tetragonal
4/mmm
9,223.271311
false
[CIF] data_Tc2GeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98968846 _cell_length_b 2.98968846 _cell_length_c 8.08535604 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2GeSb _chemical_formula_sum 'Tc2 Ge1 Sb1' _cell_volume 72.26882923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 3.57424378 1 Sb Sb1 1 1.49484423 1.49484423 6.40398491 1 Tc Tc2 1 0.00000000 0.00000000 0.27063199 1 Tc Tc3 1 1.49484423 1.49484423 1.87917339 1 [/CIF]
GeSbTc2
P4mm
99
tetragonal
4mm
9,011.962966
false
[CIF] data_YMgCu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.74278419 _cell_length_b 3.72378352 _cell_length_c 6.84946466 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgCu4 _chemical_formula_sum 'Y2 Mg2 Cu8' _cell_volume 197.48686217 _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 Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 3.87139210 0.00000000 0.00000000 1 Cu Cu2 1 1.93569605 1.86189176 0.35475062 1 Cu Cu3 1 5.80708814 1.86189176 6.49471404 1 Cu Cu4 1 7.50027430 1.86189176 2.01621595 1 Cu Cu5 1 4.11390198 1.86189176 2.01621595 1 Cu Cu6 1 0.24250989 1.86189176 4.83324871 1 Cu Cu7 1 3.62888221 1.86189176 4.83324871 1 Mg Mg8 1 1.93569605 0.00000000 5.39584887 1 Mg Mg9 1 5.80708814 0.00000000 1.45361579 1 Y Y10 1 1.93569605 0.00000000 2.52369984 1 Y Y11 1 5.80708814 0.00000000 4.32576482 1 [/CIF]
Cu8Mg2Y2
Pmma
51
orthorhombic
mmm
6,178.370496
false
[CIF] data_ScCuPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42242745 _cell_length_b 4.42242745 _cell_length_c 4.42242745 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCuPdRh _chemical_formula_sum 'Sc1 Cu1 Pd1 Rh1' _cell_volume 61.15995449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 3.12712844 3.12712844 3.12712844 1 Pd Pd1 1 1.56356422 1.56356422 1.56356422 1 Rh Rh2 1 4.69069266 4.69069266 4.69069266 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CuPdRhSc
F-43m
216
cubic
-43m
8,629.254852
false
[CIF] data_NbTc2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00759431 _cell_length_b 3.00759431 _cell_length_c 7.58515455 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2Sb _chemical_formula_sum 'Nb1 Tc2 Sb1' _cell_volume 68.61245250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.66984348 1 Sb Sb1 1 1.50379715 1.50379715 5.81010778 1 Tc Tc2 1 0.00000000 0.00000000 0.15587447 1 Tc Tc3 1 1.50379715 1.50379715 1.74190609 1 [/CIF]
NbSbTc2
P4mm
99
tetragonal
4mm
9,982.694152
false
[CIF] data_ZnFe2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40490132 _cell_length_b 3.89400245 _cell_length_c 4.25056268 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnFe2Se _chemical_formula_sum 'Zn1 Fe2 Se1' _cell_volume 56.35691025 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70245066 0.00000000 2.12528134 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 0.00000000 1.94700123 2.12528134 1 Zn Zn3 1 1.70245066 1.94700123 0.00000000 1 [/CIF]
Fe2SeZn
Pmmm
47
orthorhombic
mmm
7,543.845383
false
[CIF] data_Fe7Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23897502 _cell_length_b 5.23897502 _cell_length_c 5.23897502 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe7Ag _chemical_formula_sum 'Fe7 Ag1' _cell_volume 101.67729507 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.70451476 3.70451476 3.70451476 1 Fe Fe1 1 1.85225738 1.85225738 3.70451476 1 Fe Fe2 1 1.85225738 3.70451476 1.85225738 1 Fe Fe3 1 0.00000000 1.85225738 1.85225738 1 Fe Fe4 1 3.70451476 1.85225738 1.85225738 1 Fe Fe5 1 1.85225738 0.00000000 1.85225738 1 Fe Fe6 1 1.85225738 1.85225738 -0.00000000 1 Fe Fe7 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgFe7
Fm-3m
225
cubic
m-3m
8,145.859789
false
[CIF] data_FeHgPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52998710 _cell_length_b 4.52998710 _cell_length_c 3.18696716 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeHgPd2 _chemical_formula_sum 'Fe1 Hg1 Pd2' _cell_volume 65.39906192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 2.26499355 2.26499355 0.00000000 1 Pd Pd2 1 2.26499355 0.00000000 1.59348358 1 Pd Pd3 1 0.00000000 2.26499355 1.59348358 1 [/CIF]
FeHgPd2
P4/mmm
123
tetragonal
4/mmm
11,915.300428
false
[CIF] data_BiRhW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62221581 _cell_length_b 4.62221581 _cell_length_c 4.62221581 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiRhW2 _chemical_formula_sum 'Bi1 Rh1 W2' _cell_volume 69.82897348 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 3.26840014 3.26840014 3.26840014 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 4.90260021 4.90260021 4.90260021 1 W W3 1 1.63420007 1.63420007 1.63420007 1 [/CIF]
BiRhW2
Fm-3m
225
cubic
m-3m
16,160.136245
false
[CIF] data_HfCd2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.74408201 _cell_length_b 10.74408201 _cell_length_c 10.74408201 _cell_angle_alpha 17.03680470 _cell_angle_beta 17.03680470 _cell_angle_gamma 17.03680470 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCd2Cl _chemical_formula_sum 'Hf1 Cd2 Cl1' _cell_volume 92.87949081 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 31.49456400 1 Cd Cd1 1 0.00000000 0.00000000 23.57178443 1 Cl Cl2 1 0.00000000 0.00000000 16.54386573 1 Hf Hf3 1 0.00000000 0.00000000 7.78293837 1 [/CIF]
Cd2ClHf
R3m
160
trigonal
3m
7,844.42741
false
[CIF] data_Y2ZrCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24503469 _cell_length_b 5.24503469 _cell_length_c 5.24503469 _cell_angle_alpha 125.80575212 _cell_angle_beta 125.80575212 _cell_angle_gamma 80.20763449 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ZrCr _chemical_formula_sum 'Y2 Zr1 Cr1' _cell_volume 91.59562179 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Y Y1 1 2.38911446 -0.00000000 2.00590710 1 Y Y2 1 0.00000000 -0.00000000 4.01181419 1 Zr Zr3 1 -0.00000000 2.38911446 2.00590710 1 [/CIF]
CrY2Zr
I-4m2
119
tetragonal
-42m
5,819.992649
false
[CIF] data_GaMoOsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37049497 _cell_length_b 4.37049497 _cell_length_c 4.37049497 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaMoOsRh _chemical_formula_sum 'Ga1 Mo1 Os1 Rh1' _cell_volume 59.03055650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.54520332 1.54520332 1.54520332 1 Os Os1 1 4.63560995 4.63560995 4.63560995 1 Rh Rh2 1 3.09040663 3.09040663 3.09040663 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GaMoOsRh
F-43m
216
cubic
-43m
12,906.638339
false
[CIF] data_ScOsSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22504612 _cell_length_b 3.22504612 _cell_length_c 6.53570506 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScOsSe2 _chemical_formula_sum 'Sc1 Os1 Se2' _cell_volume 67.97736166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 0.00000000 0.00000000 3.26785253 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 1.61252306 1.61252306 1.66477453 1 Se Se3 1 1.61252306 1.61252306 4.87093053 1 [/CIF]
OsScSe2
P4/mmm
123
tetragonal
4/mmm
9,602.722264
false
[CIF] data_MgCrP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07667587 _cell_length_b 8.44411796 _cell_length_c 9.40519117 _cell_angle_alpha 90.00000000 _cell_angle_beta 110.18380671 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCrP2O7 _chemical_formula_sum 'Mg4 Cr4 P8 O28' _cell_volume 527.50601070 _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 Mg Mg0 1 2.24744657 0.52944510 7.19557730 1 Mg Mg1 1 -0.03842188 4.75150408 6.04585840 1 Mg Mg2 1 3.86999697 3.69261388 2.78176540 1 Mg Mg3 1 1.58412851 7.91467286 1.63204650 1 Cr Cr4 1 -0.29115733 7.86960635 5.38351384 1 Cr Cr5 1 4.12273242 0.57451161 3.44410996 1 Cr Cr6 1 2.50018202 3.64754737 7.85792186 1 Cr Cr7 1 1.33139306 4.79657059 0.96970194 1 P P8 1 -0.31010157 2.21561183 2.19147491 1 P P9 1 0.65056423 6.51769454 8.57986409 1 P P10 1 -1.93265196 2.00644715 6.60528681 1 P P11 1 2.27311462 6.14848240 4.16605219 1 P P12 1 5.76422705 6.43767081 2.22233699 1 P P13 1 1.55846046 2.29563556 4.66157161 1 P P14 1 3.18101086 1.92642342 0.24775971 1 P P15 1 4.14167665 6.22850613 6.63614889 1 O O16 1 4.98962925 6.85741078 0.85678957 1 O O17 1 -1.39286393 3.32618763 6.13134458 1 O O18 1 0.22968647 0.89587135 1.71753268 1 O O19 1 0.94949291 5.15849216 7.89492346 1 O O20 1 -1.15805416 1.58670718 7.97083423 1 O O21 1 5.54893153 7.58897107 3.21320068 1 O O22 1 2.88208217 3.28562580 0.93270034 1 O O23 1 0.75131936 7.67678010 7.60369998 1 O O24 1 0.90112539 6.22271448 4.89215832 1 O O25 1 -1.71735644 0.85514689 5.61442311 1 O O26 1 3.92638113 5.07720587 7.62701258 1 O O27 1 3.65933110 2.04187427 7.05031319 1 O O28 1 -1.45030641 6.26393325 6.19112251 1 O O29 1 3.36707885 5.80876616 5.27060147 1 O O30 1 -0.09480605 3.36691209 1.20061121 1 O O31 1 3.60188862 7.54824661 7.11009112 1 O O32 1 0.17224399 6.40224369 1.77731061 1 O O33 1 3.08025572 0.76733786 1.22392382 1 O O34 1 2.52367578 6.44346246 0.47834642 1 O O35 1 1.30789930 2.00065550 8.34927738 1 O O36 1 1.25953178 0.93643318 5.34651224 1 O O37 1 2.37386976 4.98939684 3.18988808 1 O O38 1 1.45770533 3.45472112 5.63773572 1 O O39 1 5.22443901 5.11793033 2.69627922 1 O O40 1 5.28188149 2.18018471 2.63650129 1 O O41 1 2.57204330 7.50768478 3.48111156 1 O O42 1 2.93044970 2.22140348 3.93546548 1 O O43 1 0.46449623 2.63535180 3.55702233 1 [/CIF]
Cr4Mg4O28P8
P2_1/c
14
monoclinic
2/m
3,150.983184
false
[CIF] data_YCo6Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58087931 _cell_length_b 6.58087931 _cell_length_c 10.79923990 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 110.64318093 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCo6Sb _chemical_formula_sum 'Y4 Co24 Sb4' _cell_volume 437.66452549 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 3.74432079 -2.63318738 8.00624015 1 Co Co1 1 1.97484326 -1.30365262 9.40123596 1 Co Co2 1 5.51379832 1.30365262 9.40123596 1 Co Co3 1 3.74432079 2.63318738 8.00624015 1 Co Co4 1 5.51379832 -1.30365262 9.40123596 1 Co Co5 1 1.97484326 1.30365262 9.40123596 1 Co Co6 1 0.00000000 0.00000000 5.39961995 1 Co Co7 1 5.50324386 1.39300544 6.68046758 1 Co Co8 1 5.50324386 -1.39300544 6.68046758 1 Co Co9 1 3.74432079 -2.63318738 2.79299975 1 Co Co10 1 1.98539772 -1.39300544 4.11877232 1 Co Co11 1 5.50324386 1.39300544 4.11877232 1 Co Co12 1 3.74432079 2.63318738 2.79299975 1 Co Co13 1 5.50324386 -1.39300544 4.11877232 1 Co Co14 1 1.98539772 1.39300544 4.11877232 1 Co Co15 1 0.00000000 0.00000000 0.00000000 1 Co Co16 1 5.51379832 1.30365262 1.39800394 1 Co Co17 1 5.51379832 -1.30365262 1.39800394 1 Co Co18 1 3.74432079 0.00000000 5.39961995 1 Co Co19 1 1.98539772 1.39300544 6.68046758 1 Co Co20 1 1.98539772 -1.39300544 6.68046758 1 Co Co21 1 3.74432079 0.00000000 0.00000000 1 Co Co22 1 1.97484326 1.30365262 1.39800394 1 Co Co23 1 1.97484326 -1.30365262 1.39800394 1 Sb Sb24 1 3.74432079 -2.88793513 5.39961995 1 Sb Sb25 1 3.74432079 2.88793513 5.39961995 1 Sb Sb26 1 3.74432079 0.00000000 8.04134621 1 Sb Sb27 1 3.74432079 0.00000000 2.75789369 1 Y Y28 1 3.74432079 -2.80038559 0.00000000 1 Y Y29 1 3.74432079 2.80038559 0.00000000 1 Y Y30 1 0.00000000 0.00000000 8.05370368 1 Y Y31 1 0.00000000 0.00000000 2.74553622 1 [/CIF]
Co24Sb4Y4
Cmmm
65
orthorhombic
mmm
8,563.491488
false
[CIF] data_Nb2OsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20720833 _cell_length_b 3.20720833 _cell_length_c 6.44693398 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2OsW _chemical_formula_sum 'Nb2 Os1 W1' _cell_volume 66.31435756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.60360417 1.60360417 6.41597451 1 Nb Nb1 1 0.00000000 0.00000000 1.63215867 1 Os Os2 1 1.60360417 1.60360417 3.23716705 1 W W3 1 0.00000000 0.00000000 4.83203472 1 [/CIF]
Nb2OsW
P4mm
99
tetragonal
4mm
14,019.733389
false
[CIF] data_LiBeCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17008785 _cell_length_b 4.17008785 _cell_length_c 4.17008785 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBeCd _chemical_formula_sum 'Li1 Be1 Cd1' _cell_volume 51.27676477 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 4.42304610 4.42304610 4.42304610 1 Cd Cd1 1 1.47434870 1.47434870 1.47434870 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BeCdLi
F-43m
216
cubic
-43m
4,156.926435
false
[CIF] data_FeAu2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38673204 _cell_length_b 6.38673204 _cell_length_c 4.03592202 _cell_angle_alpha 101.71006150 _cell_angle_beta 101.71006150 _cell_angle_gamma 26.61514063 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeAu2Se _chemical_formula_sum 'Fe1 Au2 Se1' _cell_volume 72.13014958 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.42515021 -0.00000000 0.81540542 1 Au Au1 1 3.16359736 0.00000000 3.13176548 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 5.79437379 0.00000000 1.97358545 1 [/CIF]
Au2FeSe
C2/m
12
monoclinic
2/m
12,172.307132
false
[CIF] data_Mo2PdCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31210342 _cell_length_b 5.31210342 _cell_length_c 5.31210342 _cell_angle_alpha 138.52684096 _cell_angle_beta 138.52684096 _cell_angle_gamma 60.09706785 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2PdCl _chemical_formula_sum 'Mo2 Pd1 Cl1' _cell_volume 65.06699172 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 1.88086703 -0.00000000 2.29908249 1 Mo Mo2 1 -0.00000000 1.88086703 2.29908249 1 Pd Pd3 1 -0.00000000 0.00000000 4.59816498 1 [/CIF]
ClMo2Pd
I4/mmm
139
tetragonal
4/mmm
8,518.548376
false
[CIF] data_MgBe2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08725029 _cell_length_b 4.08725029 _cell_length_c 3.53711816 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBe2Cd _chemical_formula_sum 'Mg1 Be2 Cd1' _cell_volume 59.08973395 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.04362515 1.76855908 1 Be Be1 1 2.04362515 0.00000000 1.76855908 1 Cd Cd2 1 2.04362515 2.04362515 0.00000000 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2CdMg
P4/mmm
123
tetragonal
4/mmm
4,348.512041
false
[CIF] data_CaTePt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42210363 _cell_length_b 4.42210363 _cell_length_c 4.09249966 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTePt2 _chemical_formula_sum 'Ca1 Te1 Pt2' _cell_volume 80.02883287 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.00000000 2.21105181 2.04624983 1 Pt Pt2 1 2.21105181 0.00000000 2.04624983 1 Te Te3 1 2.21105181 2.21105181 0.00000000 1 [/CIF]
CaPt2Te
P4/mmm
123
tetragonal
4/mmm
11,575.368714
false
[CIF] data_ScCrHgAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73335941 _cell_length_b 4.73335941 _cell_length_c 4.73335941 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCrHgAu _chemical_formula_sum 'Sc1 Cr1 Hg1 Au1' _cell_volume 74.98829000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 1.67349527 1.67349527 1.67349527 1 Cr Cr1 1 5.02048581 5.02048581 5.02048581 1 Hg Hg2 1 3.34699054 3.34699054 3.34699054 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuCrHgSc
F-43m
216
cubic
-43m
10,950.387288
false
[CIF] data_MgTcRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90556928 _cell_length_b 4.90556928 _cell_length_c 4.90556928 _cell_angle_alpha 134.61175763 _cell_angle_beta 134.61175763 _cell_angle_gamma 66.13404267 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTcRh2 _chemical_formula_sum 'Mg1 Tc1 Rh2' _cell_volume 58.90326637 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 -0.00000000 0.00000000 1 Rh Rh1 1 1.89262447 0.00000000 2.05551424 1 Rh Rh2 1 0.00000000 0.00000000 4.11102848 1 Tc Tc3 1 0.00000000 1.89262447 2.05551424 1 [/CIF]
MgRh2Tc
I-4m2
119
tetragonal
-42m
9,275.448553
false
[CIF] data_CrOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.74625100 _cell_length_b 3.06260600 _cell_length_c 11.84908158 _cell_angle_alpha 90.00000000 _cell_angle_beta 96.28758116 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrOF _chemical_formula_sum 'Cr8 O8 F8' _cell_volume 279.41331040 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 -0.00698887 0.76565150 10.15745078 1 Cr Cr1 1 0.63300355 2.29695450 6.07103499 1 Cr Cr2 1 1.29241529 0.76565150 3.34937247 1 Cr Cr3 1 3.55675875 0.76565150 10.86169292 1 Cr Cr4 1 2.89179425 2.29695450 0.91611308 1 Cr Cr5 1 5.15613771 2.29695450 8.42843353 1 Cr Cr6 1 5.81554945 0.76565150 5.70677101 1 Cr Cr7 1 6.45554187 2.29695450 1.62035522 1 O O8 1 -0.06584530 0.76565150 4.96793746 1 O O9 1 1.63872447 0.76565150 11.27846236 1 O O10 1 0.52590950 2.29695450 2.40369709 1 O O11 1 3.64322304 2.29695450 9.62925152 1 O O12 1 2.80532996 0.76565150 2.14855448 1 O O13 1 5.92264350 0.76565150 9.37410891 1 O O14 1 4.80982853 2.29695450 0.49934364 1 O O15 1 6.51439830 2.29695450 6.80986854 1 F F16 1 -0.44391765 2.29695450 11.34342874 1 F F17 1 0.52192920 2.29695450 9.06059549 1 F F18 1 1.41025149 0.76565150 7.04977067 1 F F19 1 2.08231440 2.29695450 4.60178903 1 F F20 1 4.36623860 0.76565150 7.17601697 1 F F21 1 5.03830151 2.29695450 4.72803533 1 F F22 1 5.92662380 0.76565150 2.71721051 1 F F23 1 6.89247065 0.76565150 0.43437726 1 [/CIF]
Cr8F8O8
P2_1/m
11
monoclinic
2/m
4,136.002673
false
[CIF] data_La2NbOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21929101 _cell_length_b 4.78622369 _cell_length_c 5.86590912 _cell_angle_alpha 90.00000000 _cell_angle_beta 97.34508427 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2NbOs _chemical_formula_sum 'La2 Nb1 Os1' _cell_volume 89.64170361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.28527395 2.39311184 4.31310918 1 La La1 1 2.18408955 2.39311184 1.50466518 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 1.23468175 0.00000000 2.90888718 1 [/CIF]
La2NbOs
P2/m
10
monoclinic
2/m
10,391.08921
false
[CIF] data_V2CdSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59139604 _cell_length_b 4.59139604 _cell_length_c 4.59139604 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CdSn _chemical_formula_sum 'V2 Cd1 Sn1' _cell_volume 68.44146024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 1.62330364 1.62330364 1.62330364 1 V V1 1 4.86991091 4.86991091 4.86991091 1 Cd Cd2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 3.24660727 3.24660727 3.24660727 1 [/CIF]
CdSnV2
Fm-3m
225
cubic
m-3m
8,079.403177
false
[CIF] data_GaGeMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43357549 _cell_length_b 4.43357549 _cell_length_c 3.12714047 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaGeMo2 _chemical_formula_sum 'Ga1 Ge1 Mo2' _cell_volume 61.46892317 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.21678774 2.21678774 0.00000000 1 Mo Mo2 1 2.21678774 0.00000000 1.56357024 1 Mo Mo3 1 0.00000000 2.21678774 1.56357024 1 [/CIF]
GaGeMo2
P4/mmm
123
tetragonal
4/mmm
9,030.416544
false
[CIF] data_BeTeRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57966583 _cell_length_b 4.57966583 _cell_length_c 4.72026375 _cell_angle_alpha 106.71648458 _cell_angle_beta 106.71648458 _cell_angle_gamma 39.71535955 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeTeRu2 _chemical_formula_sum 'Be1 Te1 Ru2' _cell_volume 60.22748349 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.97781331 0.00000000 3.99223321 1 Ru Ru1 1 7.16782048 0.00000000 3.99004863 1 Ru Ru2 1 6.08917885 0.00000000 1.17137773 1 Te Te3 1 3.69308332 0.00000000 2.08162107 1 [/CIF]
BeRu2Te
Cm
8
monoclinic
m
9,339.776453
false
[CIF] data_NaTiSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07975567 _cell_length_b 4.07975567 _cell_length_c 3.87793085 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTiSi2 _chemical_formula_sum 'Na1 Ti1 Si2' _cell_volume 64.54585678 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 2.03987783 1.93896542 1 Si Si2 1 2.03987783 0.00000000 1.93896542 1 Ti Ti3 1 2.03987783 2.03987783 0.00000000 1 [/CIF]
NaSi2Ti
P4/mmm
123
tetragonal
4/mmm
3,267.980068
false
[CIF] data_Hf2TlP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32068560 _cell_length_b 5.32068560 _cell_length_c 5.32068560 _cell_angle_alpha 140.12153744 _cell_angle_beta 119.17859256 _cell_angle_gamma 75.22998829 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TlP _chemical_formula_sum 'Hf2 Tl1 P1' _cell_volume 82.38744189 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.81447776 -0.00000000 1.76325522 1 Hf Hf1 1 -0.00000000 2.69330384 2.45141916 1 P P2 1 -0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 -0.00000000 -0.00000000 4.21467438 1 [/CIF]
Hf2PTl
Immm
71
orthorhombic
mmm
11,938.698539
false
[CIF] data_BP3Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76629550 _cell_length_b 7.76629550 _cell_length_c 7.76629550 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BP3Br _chemical_formula_sum 'B4 P12 Br4' _cell_volume 468.42679862 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.71431901 4.59746676 7.05197649 1 B B1 1 3.16882874 3.16882874 3.16882874 1 B B2 1 7.05197649 0.71431901 4.59746676 1 B B3 1 4.59746676 7.05197649 0.71431901 1 Br Br4 1 3.80068274 7.68383049 3.96561276 1 Br Br5 1 0.08246501 0.08246501 0.08246501 1 Br Br6 1 3.96561276 3.80068274 7.68383049 1 Br Br7 1 7.68383049 3.96561276 3.80068274 1 P P8 1 2.75589450 2.21076618 4.76759888 1 P P9 1 1.12725325 5.55552932 0.88445113 1 P P10 1 5.01040100 6.09391393 6.88184437 1 P P11 1 6.63904225 1.67238157 2.99869662 1 P P12 1 2.99869662 6.63904225 1.67238157 1 P P13 1 6.88184437 5.01040100 6.09391393 1 P P14 1 0.88445113 1.12725325 5.55552932 1 P P15 1 4.76759888 2.75589450 2.21076618 1 P P16 1 6.09391393 6.88184437 5.01040100 1 P P17 1 1.67238157 2.99869662 6.63904225 1 P P18 1 2.21076618 4.76759888 2.75589450 1 P P19 1 5.55552932 0.88445113 1.12725325 1 [/CIF]
B4Br4P12
P2_13
198
cubic
23
2,603.909322
false
[CIF] data_ZrPdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03024472 _cell_length_b 5.03024472 _cell_length_c 5.03024472 _cell_angle_alpha 139.39153897 _cell_angle_beta 139.39153897 _cell_angle_gamma 58.77833584 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrPdPt _chemical_formula_sum 'Zr1 Pd1 Pt1' _cell_volume 53.41577761 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.73685409 1 Pt Pt1 1 0.00000000 0.00000000 5.90584907 1 Zr Zr2 1 0.00000000 -0.00000000 2.88883860 1 [/CIF]
PdPtZr
I4mm
107
tetragonal
4mm
12,208.764644
false
[CIF] data_ZrAsSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80659192 _cell_length_b 4.80659192 _cell_length_c 3.41023669 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAsSe2 _chemical_formula_sum 'Zr1 As1 Se2' _cell_volume 78.78780960 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 0.00000000 2.40329596 1.70511835 1 Se Se2 1 2.40329596 0.00000000 1.70511835 1 Zr Zr3 1 2.40329596 2.40329596 0.00000000 1 [/CIF]
AsSe2Zr
P4/mmm
123
tetragonal
4/mmm
6,830.036166
false
[CIF] data_Ca2MgTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41778438 _cell_length_b 4.41778438 _cell_length_c 6.59901057 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2MgTe _chemical_formula_sum 'Ca2 Mg1 Te1' _cell_volume 128.79169374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.28679792 1 Ca Ca1 1 2.20889219 2.20889219 1.94734565 1 Mg Mg2 1 0.00000000 0.00000000 2.97576772 1 Te Te3 1 2.20889219 2.20889219 5.28761507 1 [/CIF]
Ca2MgTe
P4mm
99
tetragonal
4mm
2,992.01249
false
[CIF] data_CrGaFe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71360827 _cell_length_b 4.71360827 _cell_length_c 4.71360827 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrGaFe4 _chemical_formula_sum 'Cr1 Ga1 Fe4' _cell_volume 74.05347843 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 4.16217869 4.16217869 2.50387005 1 Fe Fe2 1 4.16217869 2.50387005 4.16217869 1 Fe Fe3 1 2.50387005 4.16217869 4.16217869 1 Fe Fe4 1 2.50387005 2.50387005 2.50387005 1 Ga Ga5 1 4.99953656 4.99953656 4.99953656 1 [/CIF]
CrFe4Ga
F-43m
216
cubic
-43m
7,738.333831
false
[CIF] data_TiAs2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80605313 _cell_length_b 4.80605313 _cell_length_c 4.43366984 _cell_angle_alpha 104.66254401 _cell_angle_beta 104.66254401 _cell_angle_gamma 42.27171690 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAs2Pt _chemical_formula_sum 'Ti1 As2 Pt1' _cell_volume 66.30036021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.07856868 0.00000000 0.32864501 1 As As1 1 1.40124006 -0.00000000 2.97289803 1 Pt Pt2 1 3.94225110 0.00000000 2.33015103 1 Ti Ti3 1 6.37847224 -0.00000000 0.76922873 1 [/CIF]
As2PtTi
Cm
8
monoclinic
m
9,837.806493
false
[CIF] data_NbSb4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00812373 _cell_length_b 6.00812373 _cell_length_c 6.00812373 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSb4Au _chemical_formula_sum 'Nb1 Sb4 Au1' _cell_volume 153.35629413 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.37257755 6.37257755 6.37257754 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 5.31280901 5.31280901 3.18396105 1 Sb Sb3 1 5.31280901 3.18396105 5.31280901 1 Sb Sb4 1 3.18396105 5.31280901 5.31280901 1 Sb Sb5 1 3.18396105 3.18396105 3.18396105 1 [/CIF]
AuNbSb4
F-43m
216
cubic
-43m
8,412.39879
false
[CIF] data_ZrVOsPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50406765 _cell_length_b 4.50406765 _cell_length_c 4.50406765 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrVOsPt _chemical_formula_sum 'Zr1 V1 Os1 Pt1' _cell_volume 64.60999651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 3.18485678 3.18485678 3.18485678 1 Pt Pt1 1 1.59242839 1.59242839 1.59242839 1 V V2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 4.77728517 4.77728517 4.77728517 1 [/CIF]
OsPtVZr
F-43m
216
cubic
-43m
13,556.730598
false
[CIF] data_HfAlBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48461299 _cell_length_b 3.48461299 _cell_length_c 8.14305095 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlBr2 _chemical_formula_sum 'Hf1 Al1 Br2' _cell_volume 98.87722164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.81621274 1 Br Br1 1 1.74230650 1.74230650 7.40449602 1 Br Br2 1 0.00000000 0.00000000 2.67541958 1 Hf Hf3 1 1.74230650 1.74230650 4.46149912 1 [/CIF]
AlBr2Hf
P4mm
99
tetragonal
4mm
6,134.486123
false
[CIF] data_Tl2CuAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43290586 _cell_length_b 3.43290586 _cell_length_c 7.59202299 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 98.01435986 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2CuAu _chemical_formula_sum 'Tl2 Cu1 Au1' _cell_volume 88.59694910 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 0.00000000 3.79601150 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 2.25186420 0.00000000 1.78792969 1 Tl Tl3 1 2.25186420 0.00000000 5.80409330 1 [/CIF]
AuCuTl2
Cmmm
65
orthorhombic
mmm
12,544.046018
false
[CIF] data_EuPu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41475822 _cell_length_b 6.41475822 _cell_length_c 6.41475822 _cell_angle_alpha 32.01581341 _cell_angle_beta 32.01581341 _cell_angle_gamma 32.01581341 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuPu _chemical_formula_sum 'Eu1 Pu1' _cell_volume 65.91876366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Pu Pu1 1 -0.00000000 -0.00000000 9.12126450 1 [/CIF]
EuPu
R-3m
166
trigonal
-3m
9,974.606268
false
[CIF] data_Nb4ReP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27992539 _cell_length_b 5.27992539 _cell_length_c 5.27992539 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb4ReP _chemical_formula_sum 'Nb4 Re1 P1' _cell_volume 104.08025795 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.79921248 2.79921248 4.66772962 1 Nb Nb1 1 2.79921248 4.66772962 2.79921248 1 Nb Nb2 1 4.66772962 2.79921248 2.79921248 1 Nb Nb3 1 4.66772962 4.66772962 4.66772962 1 P P4 1 0.00000000 0.00000000 0.00000000 1 Re Re5 1 1.86673552 1.86673552 1.86673552 1 [/CIF]
Nb4PRe
F-43m
216
cubic
-43m
9,394.056598
false
[CIF] data_MnCdNiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37703817 _cell_length_b 4.37703817 _cell_length_c 4.37703817 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCdNiRh _chemical_formula_sum 'Mn1 Cd1 Ni1 Rh1' _cell_volume 59.29608268 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 3.09503337 3.09503337 3.09503337 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 4.64255006 4.64255006 4.64255006 1 Rh Rh3 1 1.54751669 1.54751669 1.54751669 1 [/CIF]
CdMnNiRh
F-43m
216
cubic
-43m
9,211.922421
false
[CIF] data_YFeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86795609 _cell_length_b 4.86795609 _cell_length_c 4.86795609 _cell_angle_alpha 133.94221483 _cell_angle_beta 126.59457259 _cell_angle_gamma 73.13717315 _symmetry_Int_Tables_number 1 _chemical_formula_structural YFeRh2 _chemical_formula_sum 'Y1 Fe1 Rh2' _cell_volume 65.14525135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 0.00000000 2.18747113 2.09617069 1 Rh Rh2 1 1.90432136 0.00000000 1.81350023 1 Y Y3 1 -0.00000000 0.00000000 3.90967092 1 [/CIF]
FeRh2Y
Immm
71
orthorhombic
mmm
8,935.7495
false
[CIF] data_LiBeZnBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78209777 _cell_length_b 4.78209777 _cell_length_c 4.78209777 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBeZnBi _chemical_formula_sum 'Li1 Be1 Zn1 Bi1' _cell_volume 77.32863688 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.69072688 1.69072688 1.69072688 1 Bi Bi1 1 3.38145376 3.38145376 3.38145376 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 5.07218064 5.07218064 5.07218064 1 [/CIF]
BeBiLiZn
F-43m
216
cubic
-43m
6,234.133484
false
[CIF] data_ZnTePt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.51438292 _cell_length_b 8.51438292 _cell_length_c 8.51438292 _cell_angle_alpha 21.41574148 _cell_angle_beta 21.41574148 _cell_angle_gamma 21.41574148 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnTePt2 _chemical_formula_sum 'Zn1 Te1 Pt2' _cell_volume 72.09688045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 -0.00000000 -0.00000000 6.39720342 1 Pt Pt1 1 0.00000000 0.00000000 18.55114912 1 Te Te2 1 0.00000000 0.00000000 12.47417627 1 Zn Zn3 1 -0.00000000 -0.00000000 -0.00000000 1 [/CIF]
Pt2TeZn
R-3m
166
trigonal
-3m
13,431.094793
false
[CIF] data_Ba2AlInO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93292193 _cell_length_b 5.93292193 _cell_length_c 19.98246000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2AlInO5 _chemical_formula_sum 'Ba8 Al4 In4 O20' _cell_volume 609.13962358 _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 Ba Ba0 1 0.00000000 3.42537407 17.86605771 1 Ba Ba1 1 2.96646096 1.71268704 2.11640229 1 Ba Ba2 1 2.96646096 1.71268704 7.87482771 1 Ba Ba3 1 0.00000000 0.00000000 0.00000000 1 Ba Ba4 1 0.00000000 0.00000000 9.99123000 1 Ba Ba5 1 0.00000000 3.42537407 4.99561500 1 Ba Ba6 1 0.00000000 3.42537407 12.10763229 1 Ba Ba7 1 2.96646096 1.71268704 14.98684500 1 Al Al8 1 0.00000000 0.00000000 16.71906451 1 Al Al9 1 0.00000000 0.00000000 3.26339549 1 Al Al10 1 0.00000000 0.00000000 13.25462549 1 Al Al11 1 0.00000000 0.00000000 6.72783451 1 In In12 1 2.96646096 1.71268704 11.32509917 1 In In13 1 0.00000000 3.42537407 1.33386917 1 In In14 1 2.96646096 1.71268704 18.64859083 1 In In15 1 0.00000000 3.42537407 8.65736083 1 O O16 1 4.48059159 0.83850331 12.67553380 1 O O17 1 1.48323048 2.56903055 9.99123000 1 O O18 1 0.00000000 0.00000000 4.99561500 1 O O19 1 1.51413062 4.29955779 7.30692620 1 O O20 1 -0.00000000 1.67700663 2.68430380 1 O O21 1 1.45233034 0.83850331 12.67553380 1 O O22 1 4.48059159 0.83850331 17.29815620 1 O O23 1 -1.51413062 4.29955779 2.68430380 1 O O24 1 0.00000000 0.00000000 14.98684500 1 O O25 1 -0.00000000 1.67700663 7.30692620 1 O O26 1 1.45233034 0.83850331 17.29815620 1 O O27 1 -1.48323048 2.56903055 0.00000000 1 O O28 1 -1.51413062 4.29955779 7.30692620 1 O O29 1 -1.48323048 2.56903055 9.99123000 1 O O30 1 1.51413062 4.29955779 2.68430380 1 O O31 1 2.96646096 3.46105448 12.67553380 1 O O32 1 2.96646096 0.00000000 0.00000000 1 O O33 1 1.48323048 2.56903055 0.00000000 1 O O34 1 2.96646096 0.00000000 9.99123000 1 O O35 1 2.96646096 3.46105448 17.29815620 1 [/CIF]
Al4Ba8In4O20
P6_3/mmc
194
hexagonal
6/mmm
5,413.376434
false
[CIF] data_AlCoBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68651810 _cell_length_b 3.68651810 _cell_length_c 8.42075754 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 121.16543392 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCoBr2 _chemical_formula_sum 'Al1 Co1 Br2' _cell_volume 97.92499823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Br Br1 1 1.81069430 -0.00000000 2.50945842 1 Br Br2 1 1.81069430 -0.00000000 5.91129912 1 Co Co3 1 0.00000000 0.00000000 4.21037877 1 [/CIF]
AlBr2Co
Cmmm
65
orthorhombic
mmm
4,166.782804
false
[CIF] data_GdNi5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88385614 _cell_length_b 4.88385614 _cell_length_c 3.95011100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdNi5 _chemical_formula_sum 'Gd1 Ni5' _cell_volume 81.59539650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 2.44192807 1.40984783 0.00000000 1 Ni Ni2 1 -0.00000000 2.81969566 0.00000000 1 Ni Ni3 1 2.44192807 0.00000000 1.97505550 1 Ni Ni4 1 1.22096404 2.11477174 1.97505550 1 Ni Ni5 1 -1.22096404 2.11477174 1.97505550 1 [/CIF]
GdNi5
P6/mmm
191
hexagonal
6/mmm
9,172.482188
false
[CIF] data_LiSn4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.45348941 _cell_length_b 7.45348941 _cell_length_c 7.45348941 _cell_angle_alpha 126.70400059 _cell_angle_beta 126.70400059 _cell_angle_gamma 78.73411362 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSn4Ir _chemical_formula_sum 'Li2 Sn8 Ir2' _cell_volume 257.58115622 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 0.00000000 0.00000000 8.64342105 1 Ir Ir1 1 0.00000000 0.00000000 2.88114035 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Li Li3 1 0.00000000 0.00000000 5.76228070 1 Sn Sn4 1 1.05828825 2.28466146 1.56040838 1 Sn Sn5 1 2.28466146 1.05828825 7.32268908 1 Sn Sn6 1 -1.05828825 2.28466146 7.32268908 1 Sn Sn7 1 4.40123796 1.05828825 1.56040838 1 Sn Sn8 1 4.40123796 1.05828825 -1.56040838 1 Sn Sn9 1 -1.05828825 2.28466146 4.20187232 1 Sn Sn10 1 2.28466146 1.05828825 4.20187232 1 Sn Sn11 1 1.05828825 2.28466146 -1.56040838 1 [/CIF]
Ir2Li2Sn8
I4/mcm
140
tetragonal
4/mmm
8,690.076761
false
[CIF] data_MgCuAgGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55338528 _cell_length_b 4.55338528 _cell_length_c 4.55338528 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCuAgGe _chemical_formula_sum 'Mg1 Cu1 Ag1 Ge1' _cell_volume 66.75567634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.82959442 4.82959442 4.82959442 1 Cu Cu1 1 3.21972961 3.21972961 3.21972961 1 Ge Ge2 1 1.60986481 1.60986481 1.60986481 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgCuGeMg
F-43m
216
cubic
-43m
6,675.401403
false
[CIF] data_BaNaPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49418595 _cell_length_b 5.49418595 _cell_length_c 5.49418595 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNaPb _chemical_formula_sum 'Ba1 Na1 Pb1' _cell_volume 117.27219752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.82746421 5.82746421 5.82746421 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 1.94248807 1.94248807 1.94248807 1 [/CIF]
BaNaPb
F-43m
216
cubic
-43m
5,203.926983
false
[CIF] data_LaIrRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95389098 _cell_length_b 4.60464067 _cell_length_c 5.34949294 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.85126275 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaIrRh2 _chemical_formula_sum 'La1 Ir1 Rh2' _cell_volume 71.68884277 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.01987957 2.30232034 2.18692403 1 La La1 1 0.16488361 0.00000000 4.17201520 1 Rh Rh2 1 1.55918320 2.30232034 5.23578602 1 Rh Rh3 1 2.35265477 0.00000000 1.58181427 1 [/CIF]
IrLaRh2
Pm
6
monoclinic
m
12,437.067871
false
[CIF] data_LiCd2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23273177 _cell_length_b 3.23273177 _cell_length_c 6.12182858 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.59777024 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCd2B _chemical_formula_sum 'Li1 Cd2 B1' _cell_volume 63.95163025 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.06091429 1 Cd Cd1 1 2.25379287 0.00000000 4.49920522 1 Cd Cd2 1 2.25379287 0.00000000 1.62262336 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BCd2Li
Cmmm
65
orthorhombic
mmm
6,298.566619
false
[CIF] data_SrGaAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08908376 _cell_length_b 5.08908376 _cell_length_c 5.08908376 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrGaAg2 _chemical_formula_sum 'Sr1 Ga1 Ag2' _cell_volume 93.19740071 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.79926282 1.79926282 1.79926282 1 Ag Ag1 1 5.39778846 5.39778846 5.39778846 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Sr Sr3 1 3.59852564 3.59852564 3.59852564 1 [/CIF]
Ag2GaSr
Fm-3m
225
cubic
m-3m
6,647.31971
false
[CIF] data_RbCu3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63216796 _cell_length_b 5.63216796 _cell_length_c 5.63216796 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCu3Cl _chemical_formula_sum 'Rb1 Cu3 Cl1' _cell_volume 178.65977923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.81608398 0.00000000 2.81608398 1 Cu Cu1 1 2.81608398 2.81608398 0.00000000 1 Cu Cu2 1 0.00000000 2.81608398 2.81608398 1 Rb Rb3 1 2.81608398 2.81608398 2.81608398 1 Cl Cl4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ClCu3Rb
Pm-3m
221
cubic
m-3m
2,895.758414
false
[CIF] data_LaInTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61021242 _cell_length_b 6.59098401 _cell_length_c 3.41200256 _cell_angle_alpha 75.33334972 _cell_angle_beta 74.70950573 _cell_angle_gamma 29.95714455 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaInTc _chemical_formula_sum 'La1 In1 Tc1' _cell_volume 71.50843630 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.38620237 2.43881113 11.86676983 1 La La1 1 2.38620237 2.43881113 8.49177172 1 Tc Tc2 1 2.38620237 2.43881113 4.21692865 1 [/CIF]
InLaTc
Fmm2
42
orthorhombic
mm2
8,188.619041
false
[CIF] data_ZnPbW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95982981 _cell_length_b 3.95982981 _cell_length_c 4.52944750 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnPbW2 _chemical_formula_sum 'Zn1 Pb1 W2' _cell_volume 71.02287878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.97991491 1.97991491 0.00000000 1 W W1 1 1.97991491 0.00000000 2.26472375 1 W W2 1 0.00000000 1.97991491 2.26472375 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PbW2Zn
P4/mmm
123
tetragonal
4/mmm
14,969.496604
false
[CIF] data_MoSeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16590961 _cell_length_b 4.49153665 _cell_length_c 5.38645305 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoSeCl2 _chemical_formula_sum 'Mo1 Se1 Cl2' _cell_volume 76.59427993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58295481 0.00000000 2.69322653 1 Cl Cl1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 0.00000000 2.24576832 2.69322653 1 Se Se3 1 1.58295481 2.24576832 0.00000000 1 [/CIF]
Cl2MoSe
Pmmm
47
orthorhombic
mmm
5,329.427693
false
[CIF] data_Zr2TeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80044832 _cell_length_b 4.80044832 _cell_length_c 4.80044832 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TeRu _chemical_formula_sum 'Zr2 Te1 Ru1' _cell_volume 78.22226694 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.39442956 3.39442956 3.39442956 1 Te Te1 1 1.69721478 1.69721478 1.69721478 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 5.09164434 5.09164434 5.09164434 1 [/CIF]
RuTeZr2
F-43m
216
cubic
-43m
8,727.406232
false
[CIF] data_CaAl9Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.55607119 _cell_length_b 7.55607119 _cell_length_c 7.97088184 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl9Ni _chemical_formula_sum 'Ca2 Al18 Ni2' _cell_volume 394.12055401 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 6.22516061 5.97816138 1 Al Al1 1 2.16492396 3.11258030 1.99272046 1 Al Al2 1 5.39114723 3.11258030 1.99272046 1 Al Al3 1 -1.61311164 3.43116930 5.97816138 1 Al Al4 1 1.61311164 3.43116930 5.97816138 1 Al Al5 1 3.77803559 0.31858899 1.99272046 1 Al Al6 1 -0.00000000 2.72438217 0.12890518 1 Al Al7 1 5.19668701 1.36219109 4.11434610 1 Al Al8 1 2.35938417 1.36219109 4.11434610 1 Al Al9 1 1.41865142 5.18155851 0.12890518 1 Al Al10 1 -1.41865142 5.18155851 0.12890518 1 Al Al11 1 3.77803559 3.81936743 7.84197666 1 Al Al12 1 5.19668701 1.36219109 7.84197666 1 Al Al13 1 3.77803559 3.81936743 4.11434610 1 Al Al14 1 2.35938417 1.36219109 7.84197666 1 Al Al15 1 1.41865142 5.18155851 3.85653574 1 Al Al16 1 -0.00000000 2.72438217 3.85653574 1 Al Al17 1 -1.41865142 5.18155851 3.85653574 1 Ca Ca18 1 0.00000000 0.00000000 5.97816138 1 Ca Ca19 1 0.00000000 0.00000000 1.99272046 1 Ni Ni20 1 -0.00000000 4.36249973 1.99272046 1 Ni Ni21 1 3.77803559 2.18124987 5.97816138 1 [/CIF]
Al18Ca2Ni2
P6_3/mmc
194
hexagonal
6/mmm
2,878.555065
false
[CIF] data_ScCrGaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47096855 _cell_length_b 4.47096855 _cell_length_c 4.47096855 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCrGaRh _chemical_formula_sum 'Sc1 Cr1 Ga1 Rh1' _cell_volume 63.19603732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 1.58072609 1.58072609 1.58072609 1 Ga Ga1 1 4.74217827 4.74217827 4.74217827 1 Rh Rh2 1 3.16145218 3.16145218 3.16145218 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrGaRhSc
F-43m
216
cubic
-43m
7,083.49749
false
[CIF] data_Te2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53367780 _cell_length_b 4.53367780 _cell_length_c 3.55158072 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Te2Ir _chemical_formula_sum 'Te2 Ir1' _cell_volume 73.00002259 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 0.00000000 0.00000000 0.00000000 1 Te Te1 1 0.00000000 2.26683890 1.77579036 1 Te Te2 1 2.26683890 0.00000000 1.77579036 1 [/CIF]
IrTe2
P4/mmm
123
tetragonal
4/mmm
10,177.44079
false
[CIF] data_ReRu2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36209745 _cell_length_b 4.36209745 _cell_length_c 4.36209745 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReRu2Cl _chemical_formula_sum 'Re1 Ru2 Cl1' _cell_volume 58.69094389 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 4.62670304 4.62670304 4.62670304 1 Ru Ru2 1 3.08446869 3.08446869 3.08446869 1 Ru Ru3 1 1.54223435 1.54223435 1.54223435 1 [/CIF]
ClReRu2
F-43m
216
cubic
-43m
11,990.545896
false
[CIF] data_LaTaSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06201341 _cell_length_b 5.06201341 _cell_length_c 5.06201341 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTaSnAu _chemical_formula_sum 'La1 Ta1 Sn1 Au1' _cell_volume 91.71806350 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.36907602 5.36907602 5.36907602 1 La La1 1 3.57938401 3.57938401 3.57938401 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 1.78969201 1.78969201 1.78969201 1 [/CIF]
AuLaSnTa
F-43m
216
cubic
-43m
11,506.155038
false
[CIF] data_ZrSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15258466 _cell_length_b 5.15258466 _cell_length_c 5.15258466 _cell_angle_alpha 142.79769442 _cell_angle_beta 142.79769442 _cell_angle_gamma 53.62901711 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSi2 _chemical_formula_sum 'Zr1 Si2' _cell_volume 49.68809035 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 -0.00000000 0.00000000 6.34833611 1 Si Si1 1 0.00000000 -0.00000000 2.84873503 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Si2Zr
I4/mmm
139
tetragonal
4/mmm
4,925.831401
false
[CIF] data_Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94126750 _cell_length_b 2.94126750 _cell_length_c 2.94126750 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti _chemical_formula_sum Ti1 _cell_volume 19.58762042 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ti
Im-3m
229
cubic
m-3m
4,057.92137
false
[CIF] data_EuBeCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49246373 _cell_length_b 4.49246373 _cell_length_c 4.49246373 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuBeCu2 _chemical_formula_sum 'Eu1 Be1 Cu2' _cell_volume 64.11191389 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 1.58832579 1.58832579 1.58832579 1 Cu Cu2 1 4.76497736 4.76497736 4.76497736 1 Eu Eu3 1 3.17665157 3.17665157 3.17665157 1 [/CIF]
BeCu2Eu
Fm-3m
225
cubic
m-3m
7,461.148866
false
[CIF] data_TaFeCoNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18682244 _cell_length_b 4.18682244 _cell_length_c 4.18682244 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaFeCoNi _chemical_formula_sum 'Ta1 Fe1 Co1 Ni1' _cell_volume 51.89656727 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.48026527 1.48026527 1.48026527 1 Fe Fe1 1 -0.00000000 -0.00000000 0.00000000 1 Ni Ni2 1 4.44079581 4.44079581 4.44079581 1 Ta Ta3 1 2.96053054 2.96053054 2.96053054 1 [/CIF]
CoFeNiTa
F-43m
216
cubic
-43m
11,340.391381
false