Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files Community
1
cif
stringlengths
674
4.09k
formula
stringlengths
1
20
spacegroup
stringlengths
2
10
spacegroup_number
int64
1
230
crystal_system
stringclasses
7 values
pointgroup
stringlengths
1
5
density
float64
91.6
41.4k
is_longer_than_allowed
bool
2 classes
[CIF] data_CrAuBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20782944 _cell_length_b 3.20782944 _cell_length_c 10.15208190 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrAuBr2 _chemical_formula_sum 'Cr1 Au1 Br2' _cell_volume 104.46664572 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.07604095 1 Br Br1 1 1.60391472 1.60391472 8.51688079 1 Br Br2 1 1.60391472 1.60391472 1.63520111 1 Cr Cr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuBr2Cr
P4/mmm
123
tetragonal
4/mmm
6,497.573081
false
[CIF] data_K2InAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20089176 _cell_length_b 4.35942135 _cell_length_c 7.54754652 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2InAu _chemical_formula_sum 'K2 In1 Au1' _cell_volume 138.22167037 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.77377326 1 In In1 1 0.00000000 0.00000000 0.00000000 1 K K2 1 2.10044588 2.17971068 2.04779059 1 K K3 1 2.10044588 2.17971068 5.49975593 1 [/CIF]
AuInK2
Pmmm
47
orthorhombic
mmm
4,685.075536
false
[CIF] data_CrAg2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.65031281 _cell_length_b 4.41000028 _cell_length_c 5.22187087 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrAg2Ru _chemical_formula_sum 'Cr1 Ag2 Ru1' _cell_volume 61.03260133 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.32515641 2.20500014 3.92675494 1 Ag Ag1 1 1.32515641 2.20500014 1.29511593 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 2.61093544 1 [/CIF]
Ag2CrRu
Pmmm
47
orthorhombic
mmm
10,034.161183
false
[CIF] data_Ti2SnW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44373833 _cell_length_b 4.44373833 _cell_length_c 3.50125598 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SnW _chemical_formula_sum 'Ti2 Sn1 W1' _cell_volume 69.13863781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.00000000 1 Ti Ti1 1 0.00000000 2.22186917 1.75062799 1 Ti Ti2 1 2.22186917 0.00000000 1.75062799 1 W W3 1 2.22186917 2.22186917 0.00000000 1 [/CIF]
SnTi2W
P4/mmm
123
tetragonal
4/mmm
9,565.79653
false
[CIF] data_Ni2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68122319 _cell_length_b 5.68122319 _cell_length_c 6.08033753 _cell_angle_alpha 113.98927245 _cell_angle_beta 113.98927245 _cell_angle_gamma 33.98896094 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2Bi _chemical_formula_sum 'Ni4 Bi2' _cell_volume 99.30270511 _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 Bi Bi0 1 5.55794153 0.00000000 3.62937419 1 Bi Bi1 1 2.72340746 0.00000000 1.87413637 1 Ni Ni2 1 -0.25625655 0.00000000 1.34542578 1 Ni Ni3 1 1.63366944 0.00000000 5.21973052 1 Ni Ni4 1 6.64767956 0.00000000 0.28378005 1 Ni Ni5 1 8.53760554 0.00000000 4.15808478 1 [/CIF]
Bi2Ni4
C2/m
12
monoclinic
2/m
10,915.019587
false
[CIF] data_LiGaRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57084650 _cell_length_b 4.57084650 _cell_length_c 4.89755383 _cell_angle_alpha 95.63465093 _cell_angle_beta 95.63465093 _cell_angle_gamma 34.82204472 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaRe2 _chemical_formula_sum 'Li1 Ga1 Re2' _cell_volume 58.11918801 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 4.03304846 -0.00000000 2.55071528 1 Li Li1 1 1.79516833 -0.00000000 3.56179251 1 Re Re2 1 0.03428197 0.00000000 0.08694847 1 Re Re3 1 6.46583784 -0.00000000 1.10787852 1 [/CIF]
GaLiRe2
Cm
8
monoclinic
m
12,830.729204
false
[CIF] data_NaScTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31758081 _cell_length_b 5.31758081 _cell_length_c 3.50335112 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaScTl2 _chemical_formula_sum 'Na1 Sc1 Tl2' _cell_volume 99.06308835 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 2.65879040 2.65879040 0.00000000 1 Tl Tl2 1 2.65879040 0.00000000 1.75167556 1 Tl Tl3 1 0.00000000 2.65879040 1.75167556 1 [/CIF]
NaScTl2
P4/mmm
123
tetragonal
4/mmm
7,990.860973
false
[CIF] data_CdAu2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66699051 _cell_length_b 5.66699051 _cell_length_c 4.86152903 _cell_angle_alpha 91.08292679 _cell_angle_beta 91.08292679 _cell_angle_gamma 31.34593626 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdAu2Se _chemical_formula_sum 'Cd1 Au2 Se1' _cell_volume 81.20221094 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.17345985 0.00000000 0.07885567 1 Au Au1 1 8.34480178 -0.00000000 1.13118320 1 Cd Cd2 1 5.25468002 -0.00000000 2.49310042 1 Se Se3 1 2.45277903 -0.00000000 3.58774922 1 [/CIF]
Au2CdSe
Cm
8
monoclinic
m
11,969.136995
false
[CIF] data_FeIrI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08052171 _cell_length_b 5.08052171 _cell_length_c 5.08052171 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeIrI3 _chemical_formula_sum 'Fe1 Ir1 I3' _cell_volume 131.13690652 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy I I0 1 0.00000000 2.54026086 0.00000000 1 I I1 1 0.00000000 0.00000000 2.54026086 1 I I2 1 2.54026086 0.00000000 0.00000000 1 Ir Ir3 1 2.54026086 2.54026086 2.54026086 1 Fe Fe4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FeI3Ir
Pm-3m
221
cubic
m-3m
7,961.954877
false
[CIF] data_CoAu2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05643746 _cell_length_b 3.05643746 _cell_length_c 7.47459661 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 94.27655223 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoAu2Cl _chemical_formula_sum 'Co1 Au2 Cl1' _cell_volume 69.63184627 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 2.07908457 0.00000000 5.35751436 1 Au Au1 1 2.07908457 0.00000000 2.11708225 1 Cl Cl2 1 0.00000000 0.00000000 0.00000000 1 Co Co3 1 0.00000000 0.00000000 3.73729830 1 [/CIF]
Au2ClCo
Cmmm
65
orthorhombic
mmm
11,645.1505
false
[CIF] data_LaAlCuSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05341976 _cell_length_b 5.05341976 _cell_length_c 5.05341976 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAlCuSn _chemical_formula_sum 'La1 Al1 Cu1 Sn1' _cell_volume 91.25173374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 1.78665369 1.78665369 1.78665369 1 La La2 1 5.35996107 5.35996107 5.35996107 1 Sn Sn3 1 3.57330738 3.57330738 3.57330738 1 [/CIF]
AlCuLaSn
F-43m
216
cubic
-43m
6,335.27762
false
[CIF] data_Y2HgMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91840772 _cell_length_b 5.91840772 _cell_length_c 5.36614353 _cell_angle_alpha 105.50342714 _cell_angle_beta 105.50342714 _cell_angle_gamma 31.94893836 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2HgMo _chemical_formula_sum 'Y2 Hg1 Mo1' _cell_volume 95.54138446 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.59271795 -0.00000000 2.70924210 1 Mo Mo1 1 8.44588522 -0.00000000 1.11855352 1 Y Y2 1 0.22285430 -0.00000000 0.31447577 1 Y Y3 1 1.57019488 -0.00000000 3.58957706 1 [/CIF]
HgMoY2
Cm
8
monoclinic
m
8,244.554326
false
[CIF] data_YGaBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04802897 _cell_length_b 4.25547937 _cell_length_c 6.40961099 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.68421160 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGaBi2 _chemical_formula_sum 'Y1 Ga1 Bi2' _cell_volume 110.18572043 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 1.78292646 2.12773968 4.78622811 1 Bi Bi1 1 1.85323809 2.12773968 1.61013653 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 -0.20593221 0.00000000 3.19818232 1 [/CIF]
Bi2GaY
P2/m
10
monoclinic
2/m
8,689.4167
false
[CIF] data_V3(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.07210213 _cell_length_b 10.07210213 _cell_length_c 10.91905156 _cell_angle_alpha 92.01637888 _cell_angle_beta 92.01637888 _cell_angle_gamma 37.17562462 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3(PO4)4 _chemical_formula_sum 'V6 P8 O32' _cell_volume 668.88230157 _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 V V0 1 4.57068542 -1.60528004 5.45576283 1 V V1 1 6.56598017 -0.10963337 2.74762626 1 V V2 1 12.12209405 0.10963337 8.16389941 1 V V3 1 12.32476032 -0.10963337 2.70813657 1 V V4 1 6.36331390 0.10963337 8.20338909 1 V V5 1 4.77335169 1.60528004 0.00000000 1 P P6 1 7.94726932 1.03891747 0.12885803 1 P P7 1 3.54195372 0.09212933 8.15680637 1 P P8 1 14.94345423 0.09212933 8.21048213 1 P P9 1 15.14612049 -0.09212933 2.75471930 1 P P10 1 7.74460305 -1.03891747 5.58462086 1 P P11 1 3.74461999 -0.09212933 2.70104354 1 P P12 1 10.74080490 -1.03891747 10.78266764 1 P P13 1 10.94347117 1.03891747 5.32690481 1 O O14 1 14.09280075 -0.29621041 1.56128809 1 O O15 1 6.36494549 -1.87751948 5.54413015 1 O O16 1 6.25317720 2.07543070 7.97185852 1 O O17 1 7.41889387 0.02795769 6.69353324 1 O O18 1 4.63011682 -0.13965541 6.99838469 1 O O19 1 6.56761176 1.87751948 0.08836732 1 O O20 1 12.44922441 1.87611669 2.48741769 1 O O21 1 12.24655814 -1.87611669 7.94318052 1 O O22 1 12.12046245 -1.87751948 10.82315835 1 O O23 1 9.19515372 1.78843405 0.28838213 1 O O24 1 6.44151607 1.87611669 2.96834515 1 O O25 1 6.23884981 -1.87611669 8.42410798 1 O O26 1 7.61617512 -0.25810431 4.20278438 1 O O27 1 14.05795740 0.13965541 3.91314098 1 O O28 1 11.07189909 0.25810431 6.70874129 1 O O29 1 4.83278308 0.13965541 1.54262185 1 O O30 1 12.43489702 -2.07543070 2.93966715 1 O O31 1 11.27456536 -0.25810431 1.25297846 1 O O32 1 9.49292050 -1.78843405 10.62314354 1 O O33 1 9.69558676 1.78843405 5.16738070 1 O O34 1 13.85529113 -0.13965541 9.36890382 1 O O35 1 11.26918035 -0.02795769 4.21799242 1 O O36 1 12.23223075 2.07543070 8.39542998 1 O O37 1 11.06651408 0.02795769 9.67375526 1 O O38 1 4.79793973 -0.29621041 3.89447474 1 O O39 1 7.41350885 0.25810431 9.65854721 1 O O40 1 13.89013448 0.29621041 7.01705092 1 O O41 1 6.45584347 -2.07543070 2.51609569 1 O O42 1 8.99248745 -1.78843405 5.74414496 1 O O43 1 12.32312872 1.87751948 5.36739552 1 O O44 1 4.59527346 0.29621041 9.35023758 1 O O45 1 7.62156013 -0.02795769 1.23777041 1 [/CIF]
O32P8V6
C2/c
15
monoclinic
2/m
2,644.966688
true
[CIF] data_MnSbOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44658393 _cell_length_b 4.44658393 _cell_length_c 3.05088748 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSbOs2 _chemical_formula_sum 'Mn1 Sb1 Os2' _cell_volume 60.32247872 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 Os Os1 1 0.00000000 2.22329197 1.52544374 1 Os Os2 1 2.22329197 0.00000000 1.52544374 1 Sb Sb3 1 2.22329197 2.22329197 0.00000000 1 [/CIF]
MnOs2Sb
P4/mmm
123
tetragonal
4/mmm
15,337.27923
false
[CIF] data_KTa2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01882865 _cell_length_b 3.76581535 _cell_length_c 9.05053419 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTa2Cd _chemical_formula_sum 'K1 Ta2 Cd1' _cell_volume 102.88965185 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 1.50941433 1.88290768 3.97977266 1 K K1 1 0.00000000 0.00000000 6.75181263 1 Ta Ta2 1 1.50941433 1.88290768 0.71215341 1 Ta Ta3 1 0.00000000 0.00000000 2.13206258 1 [/CIF]
CdKTa2
Pmm2
25
orthorhombic
mm2
8,285.85911
false
[CIF] data_LiSc3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11545007 _cell_length_b 5.11545007 _cell_length_c 5.11545007 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc3Mo _chemical_formula_sum 'Li1 Sc3 Mo1' _cell_volume 133.86022483 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 2.55772504 0.00000000 2.55772504 1 Sc Sc1 1 2.55772504 2.55772504 0.00000000 1 Sc Sc2 1 0.00000000 2.55772504 2.55772504 1 Mo Mo3 1 2.55772504 2.55772504 2.55772504 1 Li Li4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LiMoSc3
Pm-3m
221
cubic
m-3m
2,949.526459
false
[CIF] data_BiMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12798035 _cell_length_b 6.87729528 _cell_length_c 5.29075601 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiMo2 _chemical_formula_sum 'Bi2 Mo4' _cell_volume 113.81497871 _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 Bi Bi0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 1.56399018 3.43864764 2.64537800 1 Mo Mo2 1 2.40693884 2.53102395 0.00000000 1 Mo Mo3 1 0.72104151 4.34627133 0.00000000 1 Mo Mo4 1 0.84294866 0.90762369 2.64537800 1 Mo Mo5 1 2.28503169 5.96967159 2.64537800 1 [/CIF]
Bi2Mo4
Pnnm
58
orthorhombic
mmm
11,698.122401
false
[CIF] data_YBiPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32145037 _cell_length_b 5.32145037 _cell_length_c 5.32145037 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBiPb _chemical_formula_sum 'Y1 Bi1 Pb1' _cell_volume 106.55529840 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.64425046 5.64425046 5.64425046 1 Pb Pb1 1 3.76283364 3.76283364 3.76283364 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiPbY
F-43m
216
cubic
-43m
7,871.175462
false
[CIF] data_CrNiSn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90398074 _cell_length_b 5.90398074 _cell_length_c 5.90398074 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrNiSn4 _chemical_formula_sum 'Cr1 Ni1 Sn4' _cell_volume 145.51903270 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 2.08737241 2.08737241 2.08737241 1 Sn Sn2 1 3.12916985 3.12916985 5.22031979 1 Sn Sn3 1 3.12916985 5.22031979 3.12916985 1 Sn Sn4 1 5.22031979 3.12916985 3.12916985 1 Sn Sn5 1 5.22031979 5.22031979 5.22031979 1 [/CIF]
CrNiSn4
F-43m
216
cubic
-43m
6,681.56317
false
[CIF] data_KCr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90812363 _cell_length_b 2.90812363 _cell_length_c 10.06455952 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCr3 _chemical_formula_sum 'K1 Cr3' _cell_volume 73.71419638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000001 1.67900597 2.48630490 1 Cr Cr1 1 -0.00000001 1.67900597 7.57825462 1 Cr Cr2 1 0.00000000 0.00000000 5.03227976 1 K K3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr3K
P-6m2
187
hexagonal
-6m2
4,394.661218
false
[CIF] data_Be2PRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82696432 _cell_length_b 3.54427623 _cell_length_c 4.46139372 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2PRh _chemical_formula_sum 'Be2 P1 Rh1' _cell_volume 44.70112360 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.77213812 1.18029722 1 Be Be1 1 0.00000000 1.77213812 3.28109650 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 1.41348216 0.00000000 2.23069686 1 [/CIF]
Be2PRh
Pmmm
47
orthorhombic
mmm
5,642.854001
false
[CIF] data_CrSiSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42090591 _cell_length_b 4.42090591 _cell_length_c 6.72802092 _cell_angle_alpha 105.26300582 _cell_angle_beta 105.26300582 _cell_angle_gamma 43.57695559 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSiSb2 _chemical_formula_sum 'Cr1 Si1 Sb2' _cell_volume 86.92435873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 5.53998347 -0.00000000 2.33880434 1 Sb Sb1 1 0.15641608 -0.00000000 0.53800226 1 Sb Sb2 1 0.60213405 -0.00000000 4.28593993 1 Si Si3 1 3.15557521 -0.00000000 2.51522072 1 [/CIF]
CrSb2Si
Cm
8
monoclinic
m
6,181.847145
false
[CIF] data_TlCrIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15815163 _cell_length_b 4.15815163 _cell_length_c 3.73858570 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCrIr2 _chemical_formula_sum 'Tl1 Cr1 Ir2' _cell_volume 64.64098785 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 0.00000000 2.07907581 1.86929285 1 Ir Ir2 1 2.07907581 0.00000000 1.86929285 1 Tl Tl3 1 2.07907581 2.07907581 0.00000000 1 [/CIF]
CrIr2Tl
P4/mmm
123
tetragonal
4/mmm
16,461.624744
false
[CIF] data_YTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80903217 _cell_length_b 4.80903217 _cell_length_c 4.80903217 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTiGe _chemical_formula_sum 'Y1 Ti1 Ge1' _cell_volume 78.64263376 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 3.40049926 3.40049926 3.40049926 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 5.10074889 5.10074889 5.10074889 1 [/CIF]
GeTiY
F-43m
216
cubic
-43m
4,421.751941
false
[CIF] data_ZrBeHgW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63748800 _cell_length_b 4.63748800 _cell_length_c 4.63748800 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBeHgW _chemical_formula_sum 'Zr1 Be1 Hg1 W1' _cell_volume 70.52342530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 4.91879881 4.91879881 4.91879881 1 W W2 1 1.63959961 1.63959961 1.63959960 1 Zr Zr3 1 3.27919921 3.27919921 3.27919921 1 [/CIF]
BeHgWZr
F-43m
216
cubic
-43m
11,411.912085
false
[CIF] data_LiRu2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34403422 _cell_length_b 4.34403422 _cell_length_c 4.34403422 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiRu2Cl _chemical_formula_sum 'Li1 Ru2 Cl1' _cell_volume 57.96484972 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.60754408 4.60754408 4.60754408 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 1.53584803 1.53584803 1.53584803 1 Ru Ru3 1 3.07169605 3.07169605 3.07169605 1 [/CIF]
ClLiRu2
F-43m
216
cubic
-43m
7,005.258061
false
[CIF] data_SrBeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18255089 _cell_length_b 5.18255089 _cell_length_c 5.18255089 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBeCl2 _chemical_formula_sum 'Sr1 Be1 Cl2' _cell_volume 98.42733546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cl Cl1 1 1.83230844 1.83230844 1.83230844 1 Cl Cl2 1 5.49692532 5.49692532 5.49692532 1 Sr Sr3 1 3.66461688 3.66461688 3.66461688 1 [/CIF]
BeCl2Sr
Fm-3m
225
cubic
m-3m
2,826.542871
false
[CIF] data_CaNbCrCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75105574 _cell_length_b 4.75105574 _cell_length_c 4.75105574 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNbCrCd _chemical_formula_sum 'Ca1 Nb1 Cr1 Cd1' _cell_volume 75.83250083 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Cd Cd1 1 5.03925560 5.03925560 5.03925560 1 Cr Cr2 1 3.35950373 3.35950373 3.35950373 1 Nb Nb3 1 1.67975187 1.67975187 1.67975186 1 [/CIF]
CaCdCrNb
F-43m
216
cubic
-43m
6,512.117697
false
[CIF] data_LiCr2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55336981 _cell_length_b 2.55336981 _cell_length_c 8.60447956 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 110.24592720 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCr2Tc _chemical_formula_sum 'Li1 Cr2 Tc1' _cell_volume 52.63260348 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.50181607 1 Cr Cr1 1 1.46006057 0.00000000 6.66452048 1 Li Li2 1 0.00000000 0.00000000 4.33407954 1 Tc Tc3 1 1.46006057 0.00000000 2.01078281 1 [/CIF]
Cr2LiTc
Cmm2
35
orthorhombic
mm2
6,620.355034
false
[CIF] data_NiSbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93695592 _cell_length_b 3.93695592 _cell_length_c 3.93695592 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiSbO3 _chemical_formula_sum 'Ni1 Sb1 O3' _cell_volume 61.02132845 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 O O1 1 1.96847796 0.00000000 1.96847796 1 O O2 1 0.00000000 1.96847796 1.96847796 1 O O3 1 1.96847796 1.96847796 0.00000000 1 Sb Sb4 1 1.96847796 1.96847796 1.96847796 1 [/CIF]
NiO3Sb
Pm-3m
221
cubic
m-3m
6,216.724812
false
[CIF] data_NbSbAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59570372 _cell_length_b 3.59570372 _cell_length_c 6.13579325 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSbAu2 _chemical_formula_sum 'Nb1 Sb1 Au2' _cell_volume 79.33019396 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.17746009 1 Au Au1 1 1.79785186 1.79785186 1.48619920 1 Nb Nb2 1 0.00000000 0.00000000 3.11258778 1 Sb Sb3 1 1.79785186 1.79785186 4.42744281 1 [/CIF]
Au2NbSb
P4mm
99
tetragonal
4mm
12,739.200866
false
[CIF] data_AlSnRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11425466 _cell_length_b 5.11425466 _cell_length_c 5.11425466 _cell_angle_alpha 136.33522923 _cell_angle_beta 136.33522923 _cell_angle_gamma 63.46248924 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSnRu2 _chemical_formula_sum 'Al1 Sn1 Ru2' _cell_volume 62.94030947 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 1.90195339 -0.00000000 2.17489927 1 Ru Ru2 1 0.00000000 -0.00000000 4.34979854 1 Sn Sn3 1 -0.00000000 1.90195339 2.17489927 1 [/CIF]
AlRu2Sn
I-4m2
119
tetragonal
-42m
9,176.755934
false
[CIF] data_NaLiVAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57500681 _cell_length_b 4.57500681 _cell_length_c 4.57500681 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLiVAu _chemical_formula_sum 'Na1 Li1 V1 Au1' _cell_volume 67.71115735 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61750917 1.61750917 1.61750917 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 3.23501834 3.23501834 3.23501834 1 V V3 1 4.85252751 4.85252751 4.85252751 1 [/CIF]
AuLiNaV
F-43m
216
cubic
-43m
6,813.681279
false
[CIF] data_ZrSnW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12321923 _cell_length_b 4.12321923 _cell_length_c 4.38060011 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSnW2 _chemical_formula_sum 'Zr1 Sn1 W2' _cell_volume 74.47430570 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 2.06160962 2.06160962 0.00000000 1 W W1 1 2.06160962 0.00000000 2.19030005 1 W W2 1 0.00000000 2.06160962 2.19030005 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
SnW2Zr
P4/mmm
123
tetragonal
4/mmm
12,878.946684
false
[CIF] data_BaNaIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77031795 _cell_length_b 5.77031795 _cell_length_c 4.19587875 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNaIn2 _chemical_formula_sum 'Ba1 Na1 In2' _cell_volume 139.70836734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 2.88515898 2.88515898 0.00000000 1 In In1 1 2.88515898 0.00000000 2.09793938 1 In In2 1 0.00000000 2.88515898 2.09793938 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaIn2Na
P4/mmm
123
tetragonal
4/mmm
4,634.882952
false
[CIF] data_HfIrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89332917 _cell_length_b 4.64696887 _cell_length_c 4.79371384 _cell_angle_alpha 90.00000000 _cell_angle_beta 95.48109784 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfIrRu2 _chemical_formula_sum 'Hf1 Ir1 Ru2' _cell_volume 64.15780005 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.00000000 1 Ir Ir1 1 1.21772314 0.00000000 2.38589792 1 Ru Ru2 1 0.59004705 2.32348444 3.54655982 1 Ru Ru3 1 1.84539923 2.32348444 1.22523603 1 [/CIF]
HfIrRu2
P2/m
10
monoclinic
2/m
14,826.487536
false
[CIF] data_MgTlTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.43721163 _cell_length_b 7.43721163 _cell_length_c 7.43721163 _cell_angle_alpha 146.48637085 _cell_angle_beta 146.48637085 _cell_angle_gamma 48.12490076 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTlTe2 _chemical_formula_sum 'Mg1 Tl1 Te2' _cell_volume 124.89049651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Te Te1 1 2.14422365 -0.00000000 3.39546487 1 Te Te2 1 0.00000000 -0.00000000 6.79092974 1 Tl Tl3 1 -0.00000000 2.14422365 3.39546487 1 [/CIF]
MgTe2Tl
I-4m2
119
tetragonal
-42m
6,433.759561
false
[CIF] data_BaZrBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75968165 _cell_length_b 5.75968165 _cell_length_c 5.75968165 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZrBr2 _chemical_formula_sum 'Ba1 Zr1 Br2' _cell_volume 135.10780568 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 2.03635498 2.03635498 2.03635498 1 Br Br1 1 6.10906493 6.10906493 6.10906493 1 Br Br2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 4.07270995 4.07270995 4.07270995 1 [/CIF]
BaBr2Zr
F-43m
216
cubic
-43m
4,773.116461
false
[CIF] data_CaScFeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63645921 _cell_length_b 4.63645921 _cell_length_c 4.63645921 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScFeRu _chemical_formula_sum 'Ca1 Sc1 Fe1 Ru1' _cell_volume 70.47650081 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 -0.00000000 -0.00000000 0.00000000 1 Fe Fe1 1 4.91770763 4.91770763 4.91770763 1 Ru Ru2 1 1.63923588 1.63923588 1.63923588 1 Sc Sc3 1 3.27847175 3.27847175 3.27847175 1 [/CIF]
CaFeRuSc
F-43m
216
cubic
-43m
5,700.703297
false
[CIF] data_Ti2MnW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07686480 _cell_length_b 4.27556637 _cell_length_c 4.46750197 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnW _chemical_formula_sum 'Ti2 Mn1 W1' _cell_volume 58.77150586 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 1.53843240 2.13778318 0.00000000 1 Ti Ti1 1 1.53843240 0.00000000 2.23375098 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 0.00000000 2.13778318 2.23375098 1 [/CIF]
MnTi2W
Pmmm
47
orthorhombic
mmm
9,451.354203
false
[CIF] data_BeSi2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69508337 _cell_length_b 3.69508337 _cell_length_c 5.44981472 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSi2Bi _chemical_formula_sum 'Be1 Si2 Bi1' _cell_volume 74.40981451 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 1.84754169 1.84754169 0.00000000 1 Si Si2 1 1.84754169 0.00000000 2.72490736 1 Si Si3 1 0.00000000 1.84754169 2.72490736 1 [/CIF]
BeBiSi2
P4/mmm
123
tetragonal
4/mmm
6,118.373855
false
[CIF] data_Zr2AlNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26340791 _cell_length_b 4.26340791 _cell_length_c 3.95956575 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AlNi _chemical_formula_sum 'Zr2 Al1 Ni1' _cell_volume 71.97162879 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 2.13170395 2.13170395 0.00000000 1 Zr Zr2 1 2.13170395 0.00000000 1.97978287 1 Zr Zr3 1 0.00000000 2.13170395 1.97978287 1 [/CIF]
AlNiZr2
P4/mmm
123
tetragonal
4/mmm
6,186.198011
false
[CIF] data_BaSn2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52995915 _cell_length_b 5.52995915 _cell_length_c 5.52995915 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSn2Hg _chemical_formula_sum 'Ba1 Sn2 Hg1' _cell_volume 119.57785887 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 3.91027162 3.91027162 3.91027162 1 Sn Sn2 1 1.95513581 1.95513581 1.95513581 1 Sn Sn3 1 5.86540743 5.86540743 5.86540743 1 [/CIF]
BaHgSn2
Fm-3m
225
cubic
m-3m
7,989.518913
false
[CIF] data_YFeNiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40903912 _cell_length_b 4.40903912 _cell_length_c 4.40903912 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YFeNiOs _chemical_formula_sum 'Y1 Fe1 Ni1 Os1' _cell_volume 60.60617265 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 3.11766146 3.11766146 3.11766146 1 Os Os2 1 4.67649219 4.67649219 4.67649219 1 Y Y3 1 1.55883073 1.55883073 1.55883073 1 [/CIF]
FeNiOsY
F-43m
216
cubic
-43m
10,786.219342
false
[CIF] data_VPSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76428662 _cell_length_b 4.76428662 _cell_length_c 4.76428662 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPSe3 _chemical_formula_sum 'V1 P1 Se3' _cell_volume 108.14181204 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.00000000 0.00000000 1 Se Se1 1 0.00000000 2.38214331 0.00000000 1 Se Se2 1 0.00000000 0.00000000 2.38214331 1 Se Se3 1 2.38214331 0.00000000 0.00000000 1 V V4 1 2.38214331 2.38214331 2.38214331 1 [/CIF]
PSe3V
Pm-3m
221
cubic
m-3m
4,895.164755
false
[CIF] data_BeTcAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19821832 _cell_length_b 4.19821832 _cell_length_c 4.19821832 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeTcAg _chemical_formula_sum 'Be1 Tc1 Ag1' _cell_volume 52.32148470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 2.96858864 2.96858864 2.96858864 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 4.45288296 4.45288296 4.45288296 1 [/CIF]
AgBeTc
F-43m
216
cubic
-43m
6,848.468684
false
[CIF] data_DyPa2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96351357 _cell_length_b 6.96351357 _cell_length_c 6.96351357 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyPa2O4 _chemical_formula_sum 'Dy2 Pa4 O8' _cell_volume 238.76478896 _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 Dy Dy0 1 0.00000000 0.00000000 0.00000000 1 Dy Dy1 1 2.46197383 2.46197383 2.46197383 1 O O2 1 3.69823756 6.14965777 6.14965777 1 O O3 1 3.69823756 3.69823756 3.69823756 1 O O4 1 6.14965777 3.69823756 6.14965777 1 O O5 1 6.16021140 6.16021140 8.61163160 1 O O6 1 6.14965777 6.14965777 3.69823756 1 O O7 1 6.16021140 8.61163160 6.16021140 1 O O8 1 8.61163160 6.16021140 6.16021140 1 O O9 1 8.61163160 8.61163160 8.61163160 1 Pa Pa10 1 3.69296075 3.69296075 6.15493458 1 Pa Pa11 1 6.15493458 6.15493458 6.15493458 1 Pa Pa12 1 3.69296075 6.15493458 3.69296075 1 Pa Pa13 1 6.15493458 3.69296075 3.69296075 1 [/CIF]
Dy2O8Pa4
Fd-3m
227
cubic
m-3m
9,577.595856
false
[CIF] data_YVGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56010784 _cell_length_b 5.56010784 _cell_length_c 5.56010784 _cell_angle_alpha 139.13779728 _cell_angle_beta 136.46949712 _cell_angle_gamma 61.23011382 _symmetry_Int_Tables_number 1 _chemical_formula_structural YVGe2 _chemical_formula_sum 'Y1 V1 Ge2' _cell_volume 76.59249962 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.50486076 1 Ge Ge1 1 -0.00000000 2.06171391 2.56403013 1 V V2 1 -0.00000000 0.00000000 4.73448214 1 Y Y3 1 1.94092674 0.00000000 2.33692513 1 [/CIF]
Ge2VY
Imm2
44
orthorhombic
mm2
6,181.611854
false
[CIF] data_Li2SbSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17076908 _cell_length_b 3.17076908 _cell_length_c 7.99319307 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SbSe _chemical_formula_sum 'Li2 Sb1 Se1' _cell_volume 80.36177712 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 1.58538454 1.58538454 1.59505063 1 Li Li1 1 1.58538454 1.58538454 6.39814244 1 Sb Sb2 1 0.00000000 0.00000000 3.99659654 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Li2SbSe
P4/mmm
123
tetragonal
4/mmm
4,434.384325
false
[CIF] data_KGe2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79166560 _cell_length_b 3.78500543 _cell_length_c 8.09169815 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.74955971 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGe2Cl _chemical_formula_sum 'K1 Ge2 Cl1' _cell_volume 114.08997245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.20700852 0.00000000 2.25810553 1 Ge Ge1 1 -1.21490772 1.89250272 7.24561995 1 Ge Ge2 1 0.71816752 0.00000000 6.85186398 1 K K3 1 3.09997511 1.89250272 3.51866969 1 [/CIF]
ClGe2K
Pm
6
monoclinic
m
3,199.566569
false
[CIF] data_LiTcSn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07208773 _cell_length_b 6.07208773 _cell_length_c 6.07208773 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTcSn4 _chemical_formula_sum 'Li1 Tc1 Sn4' _cell_volume 158.30663414 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 5.36491251 5.36491251 3.22231631 1 Sn Sn2 1 5.36491251 3.22231631 5.36491251 1 Sn Sn3 1 3.22231631 5.36491251 5.36491251 1 Sn Sn4 1 3.22231631 3.22231631 3.22231631 1 Tc Tc5 1 6.44042162 6.44042162 6.44042161 1 [/CIF]
LiSn4Tc
F-43m
216
cubic
-43m
6,091.050993
false
[CIF] data_MnAlZnHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53634068 _cell_length_b 4.53634068 _cell_length_c 4.53634068 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAlZnHg _chemical_formula_sum 'Mn1 Al1 Zn1 Hg1' _cell_volume 66.00882341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.81151589 4.81151589 4.81151589 1 Mn Mn2 1 1.60383863 1.60383863 1.60383863 1 Zn Zn3 1 3.20767726 3.20767726 3.20767726 1 [/CIF]
AlHgMnZn
F-43m
216
cubic
-43m
8,751.621595
false
[CIF] data_CaLa2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60036521 _cell_length_b 3.60036521 _cell_length_c 8.88267058 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLa2Tc _chemical_formula_sum 'Ca1 La2 Tc1' _cell_volume 115.14276867 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.06688062 1 La La1 1 1.80018260 1.80018260 0.40597837 1 La La2 1 0.00000000 0.00000000 2.70864906 1 Tc Tc3 1 1.80018260 1.80018260 4.14249791 1 [/CIF]
CaLa2Tc
P4mm
99
tetragonal
4mm
6,010.845543
false
[CIF] data_GaCuAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17366561 _cell_length_b 4.17366561 _cell_length_c 6.48861305 _cell_angle_alpha 94.72073046 _cell_angle_beta 94.72073046 _cell_angle_gamma 40.03911994 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCuAs2 _chemical_formula_sum 'Ga1 Cu1 As2' _cell_volume 72.43281543 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34958474 -0.00000000 0.17372145 1 As As1 1 1.18963774 0.00000000 4.49599554 1 Cu Cu2 1 3.48921707 0.00000000 3.24662131 1 Ga Ga3 1 5.88346248 0.00000000 1.77917236 1 [/CIF]
As2CuGa
Cm
8
monoclinic
m
6,490.412743
false
[CIF] data_TaCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58188679 _cell_length_b 6.58188679 _cell_length_c 6.58188679 _cell_angle_alpha 152.25743760 _cell_angle_beta 67.15310098 _cell_angle_gamma 120.21339366 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCl3 _chemical_formula_sum 'Ta1 Cl3' _cell_volume 113.53833431 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.64841096 3.69522665 1 Cl Cl1 1 1.57795110 3.83527260 0.41490371 1 Cl Cl2 1 -0.00000000 0.00000000 6.55231976 1 Ta Ta3 1 0.00000000 5.48368356 1.36548560 1 [/CIF]
Cl3Ta
Imm2
44
orthorhombic
mm2
4,201.966708
false
[CIF] data_CaMoIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58725415 _cell_length_b 4.58725415 _cell_length_c 3.02822096 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMoIr _chemical_formula_sum 'Ca1 Mo1 Ir1' _cell_volume 55.18534948 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.99487198 1 Ir Ir1 1 2.29362707 1.32422621 1.26596540 1 Mo Mo2 1 -0.00000000 2.64845242 1.79560451 1 [/CIF]
CaIrMo
P3m1
156
trigonal
3m
9,877.263752
false
[CIF] data_NaCaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72530067 _cell_length_b 4.72530067 _cell_length_c 4.72530067 _cell_angle_alpha 121.06109069 _cell_angle_beta 121.06109069 _cell_angle_gamma 88.17175700 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCaRh2 _chemical_formula_sum 'Na1 Ca1 Rh2' _cell_volume 73.36882266 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.32465650 1.69708652 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 2.32465650 -0.00000000 1.69708653 1 Rh Rh3 1 0.00000000 -0.00000000 3.39417305 1 [/CIF]
CaNaRh2
I-4m2
119
tetragonal
-42m
6,085.469064
false
[CIF] data_Cu2GeMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27430565 _cell_length_b 4.27430565 _cell_length_c 4.27430565 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2GeMo _chemical_formula_sum 'Cu2 Ge1 Mo1' _cell_volume 55.21813402 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.53358576 4.53358576 4.53358576 1 Ge Ge2 1 3.02239051 3.02239051 3.02239051 1 Mo Mo3 1 1.51119525 1.51119525 1.51119525 1 [/CIF]
Cu2GeMo
F-43m
216
cubic
-43m
8,892.153391
false
[CIF] data_CoTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.09464354 _cell_length_b 12.09464354 _cell_length_c 12.09464354 _cell_angle_alpha 167.57651948 _cell_angle_beta 167.57651948 _cell_angle_gamma 17.60422087 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoTc2 _chemical_formula_sum 'Co2 Tc4' _cell_volume 81.87911724 _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 0.00000000 0.00000000 0.00000000 1 Co Co1 1 -0.00000000 1.30867746 5.97610092 1 Tc Tc2 1 1.30867746 0.00000000 4.16602709 1 Tc Tc3 1 1.30867745 0.00000000 7.78617476 1 Tc Tc4 1 0.00000000 0.00000000 10.14212801 1 Tc Tc5 1 0.00000000 -0.00000000 13.76227569 1 [/CIF]
Co2Tc4
I4_1/amd
141
tetragonal
4/mmm
10,413.793042
false
[CIF] data_SrZrRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77984196 _cell_length_b 4.77984196 _cell_length_c 4.77984196 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZrRuRh _chemical_formula_sum 'Sr1 Zr1 Ru1 Rh1' _cell_volume 77.21925606 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rh Rh0 1 5.06978799 5.06978799 5.06978799 1 Ru Ru1 1 3.37985866 3.37985866 3.37985866 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 1.68992933 1.68992933 1.68992933 1 [/CIF]
RhRuSrZr
F-43m
216
cubic
-43m
8,232.230763
false
[CIF] data_Tl2InB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17901878 _cell_length_b 5.17901878 _cell_length_c 5.17901878 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2InB _chemical_formula_sum 'Tl2 In1 B1' _cell_volume 98.22622642 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 1.83105965 1.83105965 1.83105965 1 Tl Tl2 1 3.66211930 3.66211930 3.66211930 1 Tl Tl3 1 5.49317895 5.49317895 5.49317895 1 [/CIF]
BInTl2
F-43m
216
cubic
-43m
9,034.092046
false
[CIF] data_BaTa4W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62286607 _cell_length_b 5.62286607 _cell_length_c 5.62286607 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTa4W _chemical_formula_sum 'Ba1 Ta4 W1' _cell_volume 125.70664067 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 4.96622490 4.96622490 2.98570856 1 Ta Ta2 1 4.96622490 2.98570856 4.96622490 1 Ta Ta3 1 2.98570856 4.96622490 4.96622490 1 Ta Ta4 1 2.98570856 2.98570856 2.98570856 1 W W5 1 5.96395010 5.96395010 5.96395010 1 [/CIF]
BaTa4W
F-43m
216
cubic
-43m
13,803.52252
false
[CIF] data_LiAl4Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08168405 _cell_length_b 5.08168405 _cell_length_c 5.08168405 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl4Co _chemical_formula_sum 'Li1 Al4 Co1' _cell_volume 92.79145410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 4.48860924 4.48860924 2.69797726 1 Al Al1 1 4.48860924 2.69797726 4.48860924 1 Al Al2 1 2.69797726 4.48860924 4.48860924 1 Al Al3 1 2.69797726 2.69797726 2.69797726 1 Co Co4 1 5.38993987 5.38993987 5.38993987 1 Li Li5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al4CoLi
F-43m
216
cubic
-43m
3,110.224673
false
[CIF] data_BaHfCdAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25910441 _cell_length_b 5.25910441 _cell_length_c 5.25910441 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHfCdAg _chemical_formula_sum 'Ba1 Hf1 Cd1 Ag1' _cell_volume 102.85380928 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.00000000 1 Ba Ba1 1 3.71874839 3.71874839 3.71874839 1 Cd Cd2 1 1.85937420 1.85937420 1.85937420 1 Hf Hf3 1 5.57812259 5.57812259 5.57812259 1 [/CIF]
AgBaCdHf
F-43m
216
cubic
-43m
8,655.087155
false
[CIF] data_CoBiPtW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60368517 _cell_length_b 4.60368517 _cell_length_c 4.60368517 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoBiPtW _chemical_formula_sum 'Co1 Bi1 Pt1 W1' _cell_volume 68.99249481 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 1.62764850 1.62764850 1.62764850 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 3.25529700 3.25529700 3.25529700 1 W W3 1 4.88294550 4.88294550 4.88294550 1 [/CIF]
BiCoPtW
F-43m
216
cubic
-43m
15,568.346952
false
[CIF] data_TbU2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00551698 _cell_length_b 5.00551698 _cell_length_c 5.00551698 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbU2Ir _chemical_formula_sum 'Tb1 U2 Ir1' _cell_volume 88.68125266 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 3.53943500 3.53943500 3.53943500 1 Tb Tb1 1 0.00000000 0.00000000 0.00000000 1 U U2 1 5.30915250 5.30915250 5.30915250 1 U U3 1 1.76971750 1.76971750 1.76971750 1 [/CIF]
IrTbU2
Fm-3m
225
cubic
m-3m
15,489.160979
false
[CIF] data_Ta2SnBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11226101 _cell_length_b 4.53764609 _cell_length_c 6.38331045 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.20667236 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2SnBi _chemical_formula_sum 'Ta2 Sn1 Bi1' _cell_volume 88.98596436 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 1.04547798 0.00000000 3.15053917 1 Sn Sn1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 1.95397284 2.26882304 1.30731459 1 Ta Ta3 1 0.13698311 2.26882304 4.99376375 1 [/CIF]
BiSnTa2
P2/m
10
monoclinic
2/m
12,868.150238
false
[CIF] data_BaAg2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81523591 _cell_length_b 3.96809536 _cell_length_c 7.33606386 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAg2Sn _chemical_formula_sum 'Ba1 Ag2 Sn1' _cell_volume 111.06228406 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.90761796 1.98404768 1.45146525 1 Ag Ag1 1 1.90761796 1.98404768 5.88459861 1 Ba Ba2 1 0.00000000 0.00000000 3.66803193 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2BaSn
Pmmm
47
orthorhombic
mmm
7,053.683146
false
[CIF] data_ZnFe2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43640275 _cell_length_b 4.43640275 _cell_length_c 4.43640275 _cell_angle_alpha 131.74588122 _cell_angle_beta 131.74588122 _cell_angle_gamma 70.63067718 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnFe2Co _chemical_formula_sum 'Zn1 Fe2 Co1' _cell_volume 47.61830658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 3.62002862 1 Fe Fe1 1 0.00000000 1.81343075 1.81001431 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 1.81343075 -0.00000000 1.81001431 1 [/CIF]
CoFe2Zn
I-4m2
119
tetragonal
-42m
8,229.871099
false
[CIF] data_AlTlHgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79048524 _cell_length_b 4.79048524 _cell_length_c 4.79048524 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTlHgRh _chemical_formula_sum 'Al1 Tl1 Hg1 Rh1' _cell_volume 77.73623847 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.08107690 5.08107690 5.08107690 1 Rh Rh2 1 3.38738460 3.38738460 3.38738460 1 Tl Tl3 1 1.69369230 1.69369230 1.69369230 1 [/CIF]
AlHgRhTl
F-43m
216
cubic
-43m
11,425.256804
false
[CIF] data_CoSb3Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.85028458 _cell_length_b 6.11568882 _cell_length_c 12.03737515 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSb3Pb _chemical_formula_sum 'Co8 Sb24 Pb8' _cell_volume 1019.61419256 _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 Co Co0 1 1.23678027 5.80635532 1.66383813 1 Co Co1 1 12.61350431 0.30933350 7.68252571 1 Co Co2 1 12.61350431 2.74851091 4.35484944 1 Co Co3 1 1.23678027 3.36717791 10.37353702 1 Co Co4 1 12.61350431 0.30933350 10.37353702 1 Co Co5 1 1.23678027 5.80635532 4.35484944 1 Co Co6 1 1.23678027 3.36717791 7.68252571 1 Co Co7 1 12.61350431 2.74851091 1.66383813 1 Pb Pb8 1 9.70016592 4.58676662 0.00000000 1 Pb Pb9 1 4.15011866 1.52892221 6.01868758 1 Pb Pb10 1 4.15011866 1.52892221 0.00000000 1 Pb Pb11 1 9.70016592 4.58676662 6.01868758 1 Pb Pb12 1 4.31320230 4.34608986 3.00934379 1 Pb Pb13 1 9.53708228 1.76959896 9.02803136 1 Pb Pb14 1 9.53708228 1.28824545 3.00934379 1 Pb Pb15 1 4.31320230 4.82744337 9.02803136 1 Sb Sb16 1 13.45551463 4.58676662 0.00000000 1 Sb Sb17 1 0.39476995 1.52892221 6.01868758 1 Sb Sb18 1 0.39476995 1.52892221 0.00000000 1 Sb Sb19 1 13.45551463 4.58676662 6.01868758 1 Sb Sb20 1 11.12726254 4.36855376 3.00934379 1 Sb Sb21 1 2.72302204 1.74713506 9.02803136 1 Sb Sb22 1 2.72302204 1.31070935 3.00934379 1 Sb Sb23 1 11.12726254 4.80497947 9.02803136 1 Sb Sb24 1 7.07832588 3.08649819 1.49271192 1 Sb Sb25 1 6.77195870 3.02919063 7.51139949 1 Sb Sb26 1 6.77195870 0.02865378 4.52597566 1 Sb Sb27 1 7.07832588 6.08703504 10.54466323 1 Sb Sb28 1 6.77195870 3.02919063 10.54466323 1 Sb Sb29 1 7.07832588 3.08649819 4.52597566 1 Sb Sb30 1 7.07832588 6.08703504 7.51139949 1 Sb Sb31 1 6.77195870 0.02865378 1.49271192 1 Sb Sb32 1 2.77115691 4.58676662 0.00000000 1 Sb Sb33 1 11.07912767 1.52892221 6.01868758 1 Sb Sb34 1 11.07912767 1.52892221 0.00000000 1 Sb Sb35 1 2.77115691 4.58676662 6.01868758 1 Sb Sb36 1 13.02986394 0.58817160 3.00934379 1 Sb Sb37 1 0.82042064 5.52751722 9.02803136 1 Sb Sb38 1 0.82042064 3.64601601 3.00934379 1 Sb Sb39 1 13.02986394 2.46967281 9.02803136 1 [/CIF]
Co8Pb8Sb24
Pbcm
57
orthorhombic
mmm
8,226.533409
false
[CIF] data_TiCrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10057544 _cell_length_b 5.10057544 _cell_length_c 5.10057544 _cell_angle_alpha 145.63190496 _cell_angle_beta 145.63190496 _cell_angle_gamma 49.39383274 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCrRe _chemical_formula_sum 'Ti1 Cr1 Re1' _cell_volume 42.09221440 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.22150253 1 Re Re1 1 -0.00000000 0.00000000 3.16765934 1 Ti Ti2 1 0.00000000 0.00000000 6.14695502 1 [/CIF]
CrReTi
I4mm
107
tetragonal
4mm
11,285.473659
false
[CIF] data_Al4CO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92965200 _cell_length_b 5.12320827 _cell_length_c 5.18068492 _cell_angle_alpha 91.25730733 _cell_angle_beta 91.45538750 _cell_angle_gamma 90.01845290 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al4CO _chemical_formula_sum 'Al4 C1 O1' _cell_volume 77.71419620 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00357782 3.94083151 3.11930310 1 Al Al1 1 1.60495546 4.69682278 0.44512210 1 Al Al2 1 1.50918255 1.09001106 2.97986071 1 Al Al3 1 0.12515766 2.31527630 0.14550037 1 C C4 1 1.46205829 2.82398540 4.02237263 1 O O5 1 1.57328478 1.44508230 1.13626053 1 [/CIF]
CAl4O
P1
1
triclinic
1
2,904.584645
false
[CIF] data_InSiP4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21205566 _cell_length_b 5.21205566 _cell_length_c 5.21205566 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InSiP4 _chemical_formula_sum 'In1 Si1 P4' _cell_volume 100.11799336 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.84273995 1.84273995 1.84273995 1 P P1 1 2.70179342 2.70179342 4.66916638 1 P P2 1 2.70179342 4.66916638 2.70179342 1 P P3 1 4.66916638 2.70179342 2.70179342 1 P P4 1 4.66916638 4.66916638 4.66916638 1 Si Si5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InP4Si
F-43m
216
cubic
-43m
4,425.072826
false
[CIF] data_Li4Ga3Si3BrO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.65332600 _cell_length_b 8.65332600 _cell_length_c 8.65332600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Ga3Si3BrO12 _chemical_formula_sum 'Li8 Ga6 Si6 Br2 O24' _cell_volume 647.96149101 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 7.10245961 7.10245961 1.55086639 1 Li Li1 1 5.87752939 2.77579661 2.77579661 1 Li Li2 1 7.10245961 1.55086639 7.10245961 1 Li Li3 1 2.77579661 5.87752939 2.77579661 1 Li Li4 1 5.87752939 5.87752939 5.87752939 1 Li Li5 1 1.55086639 1.55086639 1.55086639 1 Li Li6 1 1.55086639 7.10245961 7.10245961 1 Li Li7 1 2.77579661 2.77579661 5.87752939 1 Ga Ga8 1 4.32666300 2.16333150 0.00000000 1 Ga Ga9 1 6.48999450 0.00000000 4.32666300 1 Ga Ga10 1 0.00000000 4.32666300 2.16333150 1 Ga Ga11 1 0.00000000 4.32666300 6.48999450 1 Ga Ga12 1 4.32666300 6.48999450 0.00000000 1 Ga Ga13 1 2.16333150 0.00000000 4.32666300 1 Si Si14 1 4.32666300 0.00000000 6.48999450 1 Si Si15 1 0.00000000 2.16333150 4.32666300 1 Si Si16 1 0.00000000 6.48999450 4.32666300 1 Si Si17 1 4.32666300 0.00000000 2.16333150 1 Si Si18 1 2.16333150 4.32666300 0.00000000 1 Si Si19 1 6.48999450 4.32666300 0.00000000 1 Br Br20 1 4.32666300 4.32666300 4.32666300 1 Br Br21 1 0.00000000 0.00000000 0.00000000 1 O O22 1 3.49461109 1.10901891 1.27394265 1 O O23 1 7.82127409 3.05272035 3.21764409 1 O O24 1 5.15871491 7.54430709 1.27394265 1 O O25 1 3.05272035 3.21764409 7.82127409 1 O O26 1 7.82127409 5.60060565 5.43568191 1 O O27 1 1.27394265 5.15871491 7.54430709 1 O O28 1 7.54430709 7.37938335 3.49461109 1 O O29 1 7.37938335 3.49461109 7.54430709 1 O O30 1 0.83205191 3.05272035 5.43568191 1 O O31 1 5.60060565 5.43568191 7.82127409 1 O O32 1 0.83205191 5.60060565 3.21764409 1 O O33 1 3.21764409 0.83205191 5.60060565 1 O O34 1 5.60060565 3.21764409 0.83205191 1 O O35 1 7.54430709 1.27394265 5.15871491 1 O O36 1 5.43568191 0.83205191 3.05272035 1 O O37 1 1.10901891 1.27394265 3.49461109 1 O O38 1 5.43568191 7.82127409 5.60060565 1 O O39 1 7.37938335 5.15871491 1.10901891 1 O O40 1 5.15871491 1.10901891 7.37938335 1 O O41 1 3.21764409 7.82127409 3.05272035 1 O O42 1 1.10901891 7.37938335 5.15871491 1 O O43 1 1.27394265 3.49461109 1.10901891 1 O O44 1 3.49461109 7.54430709 7.37938335 1 O O45 1 3.05272035 5.43568191 0.83205191 1 [/CIF]
Br2Ga6Li8O24Si6
P-43n
218
cubic
-43m
3,039.819448
false
[CIF] data_HfVSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91641803 _cell_length_b 4.91641803 _cell_length_c 4.91641803 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfVSb2 _chemical_formula_sum 'Hf1 V1 Sb2' _cell_volume 84.02942871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.73821626 1.73821627 1.73821626 1 Sb Sb1 1 5.21464879 5.21464879 5.21464879 1 Sb Sb2 1 3.47643253 3.47643253 3.47643253 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfSb2V
F-43m
216
cubic
-43m
9,346.183288
false
[CIF] data_Sr2ScFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54952459 _cell_length_b 3.71616353 _cell_length_c 9.07589486 _cell_angle_alpha 90.00000000 _cell_angle_beta 96.51834150 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2ScFe _chemical_formula_sum 'Sr2 Sc1 Fe1' _cell_volume 118.94272398 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 2.85256776 1.85808177 5.19608535 1 Sc Sc1 1 0.86259502 0.00000000 5.95473374 1 Sr Sr2 1 2.42117157 1.85808177 8.47704571 1 Sr Sr3 1 1.93647159 0.00000000 2.91519604 1 [/CIF]
FeScSr2
Pm
6
monoclinic
m
3,853.760054
false
[CIF] data_ScTaAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64347701 _cell_length_b 4.64347701 _cell_length_c 4.64347701 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTaAs2 _chemical_formula_sum 'Sc1 Ta1 As2' _cell_volume 70.79700775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 4.92515113 4.92515113 4.92515113 1 As As1 1 1.64171704 1.64171704 1.64171704 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 3.28343409 3.28343409 3.28343409 1 [/CIF]
As2ScTa
Fm-3m
225
cubic
m-3m
8,813.835991
false
[CIF] data_Zr4Ni3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.56911405 _cell_length_b 11.56911405 _cell_length_c 11.56911405 _cell_angle_alpha 163.90106605 _cell_angle_beta 163.90106605 _cell_angle_gamma 22.84350732 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4Ni3 _chemical_formula_sum 'Zr4 Ni3' _cell_volume 119.04278400 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.00000000 0.00000000 12.96000000 1 Ni Ni2 1 0.00000000 0.00000000 16.20000000 1 Zr Zr3 1 -0.00000000 0.00000000 3.24000000 1 Zr Zr4 1 0.00000000 -0.00000000 6.48000000 1 Zr Zr5 1 0.00000000 -0.00000000 19.44000000 1 Zr Zr6 1 -0.00000000 0.00000000 9.72000000 1 [/CIF]
Ni3Zr4
I4mm
107
tetragonal
4mm
7,546.128241
false
[CIF] data_NaCuRhPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66034361 _cell_length_b 4.66034361 _cell_length_c 4.66034361 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCuRhPb _chemical_formula_sum 'Na1 Cu1 Rh1 Pb1' _cell_volume 71.57128563 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 1.64768029 1.64768029 1.64768029 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 3.29536057 3.29536057 3.29536057 1 Rh Rh3 1 4.94304086 4.94304086 4.94304086 1 [/CIF]
CuNaPbRh
F-43m
216
cubic
-43m
9,202.54984
false
[CIF] data_CaTlB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.30894908 _cell_length_b 6.06473667 _cell_length_c 3.43393976 _cell_angle_alpha 77.84494827 _cell_angle_beta 70.00798700 _cell_angle_gamma 32.14706473 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTlB _chemical_formula_sum 'Ca1 Tl1 B1' _cell_volume 64.87555515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 2.09405525 2.72155744 11.28512249 1 Ca Ca1 1 2.09405525 2.72155744 7.32033963 1 Tl Tl2 1 2.09405525 2.72155744 4.16151871 1 [/CIF]
BCaTl
Fmm2
42
orthorhombic
mm2
6,533.888239
false
[CIF] data_BeZnCuGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27258171 _cell_length_b 4.27258171 _cell_length_c 4.27258171 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeZnCuGe _chemical_formula_sum 'Be1 Zn1 Cu1 Ge1' _cell_volume 55.15134816 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.53175725 4.53175725 4.53175725 1 Ge Ge2 1 3.02117150 3.02117150 3.02117150 1 Zn Zn3 1 1.51058575 1.51058575 1.51058575 1 [/CIF]
BeCuGeZn
F-43m
216
cubic
-43m
6,340.249322
false
[CIF] data_CrFeAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81538334 _cell_length_b 4.81538334 _cell_length_c 4.81538334 _cell_angle_alpha 133.24547454 _cell_angle_beta 133.24547454 _cell_angle_gamma 68.26890720 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrFeAu2 _chemical_formula_sum 'Cr1 Fe1 Au2' _cell_volume 58.20297655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.91066541 -0.00000000 1.99290191 1 Au Au1 1 0.00000000 1.91066541 1.99290191 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Fe Fe3 1 0.00000000 -0.00000000 3.98580382 1 [/CIF]
Au2CrFe
I4/mmm
139
tetragonal
4/mmm
14,315.698691
false
[CIF] data_NaLiSc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16225225 _cell_length_b 5.16225225 _cell_length_c 5.16225225 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLiSc2 _chemical_formula_sum 'Na1 Li1 Sc2' _cell_volume 97.27531999 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 3.65026357 3.65026357 3.65026357 1 Sc Sc2 1 1.82513179 1.82513179 1.82513179 1 Sc Sc3 1 5.47539536 5.47539536 5.47539536 1 [/CIF]
LiNaSc2
Fm-3m
225
cubic
m-3m
2,045.773872
false
[CIF] data_Cd2FePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92043988 _cell_length_b 2.92043988 _cell_length_c 7.97583429 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2FePt _chemical_formula_sum 'Cd2 Fe1 Pt1' _cell_volume 68.02564415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 1.46021994 1.46021994 6.00702009 1 Cd Cd1 1 1.46021994 1.46021994 1.96881420 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 0.00000000 0.00000000 3.98791714 1 [/CIF]
Cd2FePt
P4/mmm
123
tetragonal
4/mmm
11,613.313352
false
[CIF] data_PrAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98112172 _cell_length_b 5.98112172 _cell_length_c 4.78000592 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 141.76086500 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrAu _chemical_formula_sum 'Pr2 Au2' _cell_volume 105.83901464 _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 Au Au0 1 1.95906018 -0.98659192 3.58500444 1 Au Au1 1 1.95906018 0.98659192 1.19500148 1 Pr Pr2 1 1.95906017 4.10091760 1.19500148 1 Pr Pr3 1 1.95906018 -4.10091760 3.58500444 1 [/CIF]
Au2Pr2
Cmcm
63
orthorhombic
mmm
10,602.013674
false
[CIF] data_NaPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86123486 _cell_length_b 2.86123486 _cell_length_c 4.78345142 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 113.51889681 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaPd _chemical_formula_sum 'Na1 Pd1' _cell_volume 35.90739172 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 1.56840109 0.00000000 2.39172571 1 [/CIF]
NaPd
Cmmm
65
orthorhombic
mmm
5,984.561039
false
[CIF] data_Ni2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54210682 _cell_length_b 5.54210682 _cell_length_c 5.54210682 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2Ge _chemical_formula_sum 'Ni8 Ge4' _cell_volume 170.22552281 _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 Ge Ge0 1 2.77105341 0.00000000 2.77105341 1 Ge Ge1 1 0.00000000 2.77105341 2.77105341 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 Ge Ge3 1 2.77105341 2.77105341 0.00000000 1 Ni Ni4 1 0.73937441 3.51042782 4.80273241 1 Ni Ni5 1 4.80273241 2.03167900 0.73937441 1 Ni Ni6 1 3.51042782 4.80273241 0.73937441 1 Ni Ni7 1 2.03167900 0.73937441 4.80273241 1 Ni Ni8 1 4.80273241 0.73937441 3.51042782 1 Ni Ni9 1 0.73937441 4.80273241 2.03167900 1 Ni Ni10 1 2.03167900 2.03167900 2.03167900 1 Ni Ni11 1 3.51042782 3.51042782 3.51042782 1 [/CIF]
Ge4Ni8
Pa-3
205
cubic
m-3
7,414.797027
false
[CIF] data_ScFe4Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82943415 _cell_length_b 4.82943415 _cell_length_c 4.82943415 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScFe4Cu _chemical_formula_sum 'Sc1 Fe4 Cu1' _cell_volume 79.64779364 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 1.70746282 1.70746282 1.70746282 1 Fe Fe1 1 2.56150285 2.56150285 4.26834843 1 Fe Fe2 1 2.56150285 4.26834843 2.56150285 1 Fe Fe3 1 4.26834843 2.56150285 2.56150285 1 Fe Fe4 1 4.26834843 4.26834843 4.26834843 1 Sc Sc5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CuFe4Sc
F-43m
216
cubic
-43m
6,919.248546
false
[CIF] data_NaIn2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46049671 _cell_length_b 3.46049671 _cell_length_c 9.57225265 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 92.69406928 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaIn2Pb _chemical_formula_sum 'Na1 In2 Pb1' _cell_volume 114.50139073 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.38874173 0.00000000 7.18841073 1 In In1 1 2.38874173 0.00000000 2.38384192 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 0.00000000 0.00000000 4.78612632 1 [/CIF]
In2NaPb
Cmmm
65
orthorhombic
mmm
6,668.553533
false
[CIF] data_LaScAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06199523 _cell_length_b 5.06199523 _cell_length_c 5.06199523 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaScAs2 _chemical_formula_sum 'La1 Sc1 As2' _cell_volume 91.71707493 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.36905673 5.36905673 5.36905673 1 As As1 1 1.78968557 1.78968558 1.78968558 1 La La2 1 3.57937115 3.57937115 3.57937115 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2LaSc
Fm-3m
225
cubic
m-3m
6,041.726641
false
[CIF] data_YBe2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46475559 _cell_length_b 4.46475559 _cell_length_c 4.46475559 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBe2Ag _chemical_formula_sum 'Y1 Be2 Ag1' _cell_volume 62.93294739 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.15705896 3.15705896 3.15705896 1 Be Be1 1 1.57852948 1.57852948 1.57852948 1 Be Be2 1 4.73558843 4.73558843 4.73558843 1 Y Y3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
AgBe2Y
Fm-3m
225
cubic
m-3m
5,667.64303
false
[CIF] data_MgGeBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36997671 _cell_length_b 3.36997671 _cell_length_c 9.28239037 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 94.74948670 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGeBi2 _chemical_formula_sum 'Mg1 Ge1 Bi2' _cell_volume 105.05574317 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 2.28214952 0.00000000 0.36564301 1 Bi Bi1 1 0.00000000 0.00000000 6.58313725 1 Ge Ge2 1 2.28214952 0.00000000 4.35696468 1 Mg Mg3 1 0.00000000 0.00000000 2.61784062 1 [/CIF]
Bi2GeMg
Cmm2
35
orthorhombic
mm2
8,138.738261
false
[CIF] data_LaBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.50987760 _cell_length_b 6.50987760 _cell_length_c 6.50987760 _cell_angle_alpha 116.28803236 _cell_angle_beta 116.28803236 _cell_angle_gamma 96.55933831 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBi2 _chemical_formula_sum 'La2 Bi4' _cell_volume 204.56866543 _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 Bi Bi0 1 1.15346382 2.28235828 0.00000000 1 Bi Bi1 1 2.28235828 1.15346382 4.33229262 1 Bi Bi2 1 4.58928592 1.15346382 -0.00000000 1 Bi Bi3 1 -1.15346382 2.28235828 4.33229262 1 La La4 1 -0.00000000 0.00000000 6.49843893 1 La La5 1 0.00000000 0.00000000 2.16614631 1 [/CIF]
Bi4La2
I4/mcm
140
tetragonal
4/mmm
9,040.467603
false
[CIF] data_KMgCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67302388 _cell_length_b 4.67302388 _cell_length_c 4.67302388 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMgCr2 _chemical_formula_sum 'K1 Mg1 Cr2' _cell_volume 72.15708886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 4.95649031 4.95649031 4.95649031 1 Cr Cr1 1 3.30432687 3.30432687 3.30432687 1 K K2 1 1.65216344 1.65216344 1.65216344 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr2KMg
F-43m
216
cubic
-43m
3,852.514043
false
[CIF] data_NiBSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09316968 _cell_length_b 6.09316968 _cell_length_c 6.09316968 _cell_angle_alpha 153.64753781 _cell_angle_beta 153.64753781 _cell_angle_gamma 37.61210457 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiBSe _chemical_formula_sum 'Ni1 B1 Se1' _cell_volume 44.50726623 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.42864503 1 Ni Ni1 1 -0.00000000 0.00000000 5.07119084 1 Se Se2 1 -0.00000000 0.00000000 7.57171260 1 [/CIF]
BNiSe
I4mm
107
tetragonal
4mm
5,539.116578
false
[CIF] data_BaZn2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20232256 _cell_length_b 4.05960509 _cell_length_c 7.01892169 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.42454705 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZn2Cr _chemical_formula_sum 'Ba1 Zn2 Cr1' _cell_volume 89.74101828 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 1.06115316 2.02980254 3.39237150 1 Cr Cr1 1 -0.24776326 0.00000000 6.11899790 1 Zn Zn2 1 1.38388729 2.02980254 6.52881771 1 Zn Zn3 1 2.63351091 0.00000000 1.21748203 1 [/CIF]
BaCrZn2
Pm
6
monoclinic
m
5,922.71519
false
[CIF] data_CaIn2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36537706 _cell_length_b 5.36537706 _cell_length_c 5.36537706 _cell_angle_alpha 125.94122033 _cell_angle_beta 125.10483683 _cell_angle_gamma 80.67529682 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaIn2Ag _chemical_formula_sum 'Ca1 In2 Ag1' _cell_volume 98.64599742 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 2.43828209 0.00000000 4.06521450 1 Ca Ca1 1 -0.00000000 0.00000000 6.11801554 1 In In2 1 2.43828209 0.00000000 0.01548737 1 In In3 1 0.00000000 0.00000000 2.07044859 1 [/CIF]
AgCaIn2
Imm2
44
orthorhombic
mm2
6,355.959799
false
[CIF] data_V(BiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46452358 _cell_length_b 8.15165536 _cell_length_c 8.15165536 _cell_angle_alpha 140.92891727 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V(BiO3)2 _chemical_formula_sum 'V2 Bi4 O12' _cell_volume 228.86545482 _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 Bi Bi0 1 2.80478826 -5.14996987 2.57894830 1 Bi Bi1 1 5.39199711 2.53242929 2.57894830 1 Bi Bi2 1 0.07252647 -2.53242929 2.57894830 1 Bi Bi3 1 2.65973532 5.14996987 2.57894830 1 O O4 1 1.26541699 0.50430641 0.89751469 1 O O5 1 1.46684480 0.50430641 3.62335919 1 O O6 1 4.92301629 1.66736663 4.79206327 1 O O7 1 3.27376908 1.66736663 2.06621878 1 O O8 1 4.12109439 -3.75231069 3.81494340 1 O O9 1 4.07569098 3.93008847 3.81494340 1 O O10 1 1.38883260 -3.93008847 3.81494340 1 O O11 1 1.34342919 3.75231069 3.81494340 1 O O12 1 2.19075450 -1.66736663 2.06621878 1 O O13 1 0.54150729 -1.66736663 4.79206327 1 O O14 1 3.99767878 -0.50430641 3.62335919 1 O O15 1 4.19910659 -0.50430641 0.89751469 1 V V16 1 0.00000000 0.00000000 5.26345842 1 V V17 1 2.73226179 0.00000000 2.53761392 1 [/CIF]
Bi4O12V2
Aea2
41
orthorhombic
mm2
8,197.273466
false