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_AgTe3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82885345
_cell_length_b 4.82885345
_cell_length_c 4.82885345
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgTe3C
_chemical_formula_sum 'Ag1 Te3 C1'
_cell_volume 112.59836280
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.00000000 2.41442673 0.00000000 1
Te Te2 1 0.00000000 0.00000000 2.41442673 1
Te Te3 1 2.41442673 0.00000000 0.00000000 1
Ag Ag4 1 2.41442673 2.41442673 2.41442673 1
[/CIF]
| CAgTe3 | Pm-3m | 221 | cubic | m-3m | 7,413.233467 | false |
[CIF]
data_Ba3Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13034456
_cell_length_b 8.13034456
_cell_length_c 19.66503408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Zr
_chemical_formula_sum 'Ba18 Zr6'
_cell_volume 1125.75332372
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 -0.00000000 6.92095783 4.91625852 1
Ba Ba1 1 -1.92855302 3.58060602 4.91625852 1
Ba Ba2 1 1.92855302 3.58060602 4.91625852 1
Ba Ba3 1 4.06517228 0.12012711 14.74877556 1
Ba Ba4 1 5.99372530 3.46047891 14.74877556 1
Ba Ba5 1 2.13661927 3.46047891 14.74877556 1
Ba Ba6 1 4.06517228 4.70297270 8.16490799 1
Ba Ba7 1 2.02486459 1.16905612 8.16490799 1
Ba Ba8 1 6.10547997 1.16905612 8.16490799 1
Ba Ba9 1 4.06517228 4.70297270 1.66760905 1
Ba Ba10 1 2.02486459 1.16905612 1.66760905 1
Ba Ba11 1 6.10547997 1.16905612 1.66760905 1
Ba Ba12 1 -0.00000000 2.33811223 11.50012609 1
Ba Ba13 1 2.04030769 5.87202882 11.50012609 1
Ba Ba14 1 -2.04030769 5.87202882 11.50012609 1
Ba Ba15 1 -0.00000000 2.33811223 17.99742503 1
Ba Ba16 1 2.04030769 5.87202882 17.99742503 1
Ba Ba17 1 -2.04030769 5.87202882 17.99742503 1
Zr Zr18 1 0.00000000 0.00000000 4.91625852 1
Zr Zr19 1 0.00000000 0.00000000 14.74877556 1
Zr Zr20 1 4.06517228 2.34702831 18.01909334 1
Zr Zr21 1 4.06517228 2.34702831 11.47845778 1
Zr Zr22 1 0.00000000 4.69405662 8.18657630 1
Zr Zr23 1 0.00000000 4.69405662 1.64594074 1
[/CIF]
| Ba18Zr6 | P6_3/mmc | 194 | hexagonal | 6/mmm | 4,453.506162 | false |
[CIF]
data_CaCrReNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39901810
_cell_length_b 4.39901810
_cell_length_c 4.39901810
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCrReNi
_chemical_formula_sum 'Ca1 Cr1 Re1 Ni1'
_cell_volume 60.19386768
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 4.66586330 4.66586330 4.66586330 1
Ni Ni2 1 3.11057553 3.11057553 3.11057553 1
Re Re3 1 1.55528777 1.55528777 1.55528777 1
[/CIF]
| CaCrNiRe | F-43m | 216 | cubic | -43m | 9,295.952283 | false |
[CIF]
data_NiAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37592889
_cell_length_b 4.18955568
_cell_length_c 4.97148166
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAgSe2
_chemical_formula_sum 'Ni1 Ag1 Se2'
_cell_volume 70.31485709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.09477784 2.48574083 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 1.68796445 0.00000000 2.48574083 1
Se Se3 1 1.68796445 2.09477784 0.00000000 1
[/CIF]
| AgNiSe2 | Pmmm | 47 | orthorhombic | mmm | 7,662.880869 | false |
[CIF]
data_Ca2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03848254
_cell_length_b 7.03848254
_cell_length_c 7.03848254
_cell_angle_alpha 149.92180509
_cell_angle_beta 149.92180509
_cell_angle_gamma 43.05619651
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Mo
_chemical_formula_sum 'Ca2 Mo1'
_cell_volume 87.35595402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8.33976734 1
Ca Ca1 1 0.00000000 -0.00000000 4.75515658 1
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ca2Mo | I4/mmm | 139 | tetragonal | 4/mmm | 3,347.768367 | false |
[CIF]
data_Pd2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27814540
_cell_length_b 4.27814540
_cell_length_c 4.27814540
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd2W
_chemical_formula_sum 'Pd2 W1'
_cell_volume 55.36708039
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 1.51255281 1.51255281 1.51255281 1
Pd Pd1 1 4.53765843 4.53765843 4.53765843 1
W W2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Pd2W | Fm-3m | 225 | cubic | m-3m | 11,897.008698 | false |
[CIF]
data_MgTiBeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34935505
_cell_length_b 4.34935505
_cell_length_c 4.34935505
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiBeSi
_chemical_formula_sum 'Mg1 Ti1 Be1 Si1'
_cell_volume 58.17810722
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 1.53772923 1.53772923 1.53772922 1
Si Si2 1 4.61318768 4.61318768 4.61318768 1
Ti Ti3 1 3.07545845 3.07545845 3.07545845 1
[/CIF]
| BeMgSiTi | F-43m | 216 | cubic | -43m | 3,118.811946 | false |
[CIF]
data_BeNbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84587166
_cell_length_b 2.84587166
_cell_length_c 7.60409978
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeNbAg2
_chemical_formula_sum 'Be1 Nb1 Ag2'
_cell_volume 61.58549368
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03030523 1
Ag Ag1 1 1.42293583 1.42293583 2.22858386 1
Be Be2 1 0.00000000 0.00000000 3.74887419 1
Nb Nb3 1 1.42293583 1.42293583 5.39838647 1
[/CIF]
| Ag2BeNb | P4mm | 99 | tetragonal | 4mm | 8,565.030072 | false |
[CIF]
data_K2HgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63047104
_cell_length_b 5.63029237
_cell_length_c 5.72488173
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.05998158
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HgTe
_chemical_formula_sum 'K2 Hg1 Te1'
_cell_volume 149.25277046
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 1.65006354 2.81514619 4.78622172 1
K K1 1 4.07957942 0.00000000 5.12392337 1
K K2 1 4.04843260 2.81514619 2.06594724 1
Te Te3 1 1.78311899 0.00000000 2.33610415 1
[/CIF]
| HgK2Te | Pm | 6 | monoclinic | m | 4,521.328639 | false |
[CIF]
data_CuAgBiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62957370
_cell_length_b 4.62957370
_cell_length_c 4.62957370
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAgBiRu
_chemical_formula_sum 'Cu1 Ag1 Bi1 Ru1'
_cell_volume 70.16297733
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.63680148 1.63680148 1.63680148 1
Bi Bi1 1 4.91040444 4.91040444 4.91040444 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 3.27360296 3.27360296 3.27360296 1
[/CIF]
| AgBiCuRu | F-43m | 216 | cubic | -43m | 11,394.766982 | false |
[CIF]
data_K4H8W2C10N10O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61521225
_cell_length_b 8.68553242
_cell_length_c 9.13123267
_cell_angle_alpha 80.95856352
_cell_angle_beta 64.54721080
_cell_angle_gamma 64.96008318
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4H8W2C10N10O7
_chemical_formula_sum 'K4 H8 W2 C10 N10 O7'
_cell_volume 558.70973399
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 11.08550162 5.42003936 0.82529979 1
C C1 1 6.06035996 6.80730783 0.85873392 1
C C2 1 9.71432173 7.49626499 1.14109796 1
C C3 1 8.82231952 2.36293385 1.55673495 1
C C4 1 9.53368980 0.10098939 2.55722085 1
C C5 1 6.68197489 7.51877405 5.68395756 1
C C6 1 7.39334516 5.25682959 6.68444345 1
C C7 1 6.50134296 0.12349845 7.10008045 1
C C8 1 10.15530473 0.81245561 7.38244448 1
C C9 1 5.13016306 2.19972408 7.41587861 1
H H10 1 11.03303495 3.18095532 3.38970464 1
H H11 1 10.99812493 5.57873811 3.41418481 1
H H12 1 5.48043463 1.07281929 3.60645505 1
H H13 1 4.85845073 5.74955839 4.04744058 1
H H14 1 11.35721395 1.87020506 4.19373782 1
H H15 1 10.73523005 6.54694416 4.63472336 1
H H16 1 5.21753976 2.04102533 4.82699359 1
H H17 1 5.18262973 4.43880812 4.85147377 1
K K18 1 5.20518625 3.28089693 1.72641966 1
K K19 1 7.92484998 5.60874936 3.36141605 1
K K20 1 8.29081470 2.01101408 4.87976235 1
K K21 1 11.01047843 4.33886651 6.51475874 1
N N22 1 6.41916263 5.69267321 0.87891146 1
N N23 1 11.30230763 4.67544761 1.70279838 1
N N24 1 8.07968453 3.11602378 2.05898409 1
N N25 1 5.53000344 -0.05707113 2.14589135 1
N N26 1 12.80305093 7.45813530 3.52828318 1
N N27 1 3.41261376 0.16162814 4.71289522 1
N N28 1 10.68566124 7.67683457 6.09528705 1
N N29 1 8.13598015 4.50373966 6.18219431 1
N N30 1 4.91335706 2.94431583 6.53838002 1
N N31 1 9.79650205 1.92709023 7.36226694 1
O O32 1 0.00000000 0.00000000 0.00000000 1
O O33 1 2.99888947 1.71418851 1.36014980 1
O O34 1 5.35166001 4.89658461 4.00381335 1
O O35 1 5.74803436 1.93306309 4.01041989 1
O O36 1 10.46763032 5.68670036 4.23075851 1
O O37 1 10.86400467 2.72317883 4.23736505 1
O O38 1 13.21677522 5.90557493 6.88102861 1
W W39 1 1.58190186 0.93444895 0.68101480 1
W W40 1 14.63376283 6.68531449 7.56016360 1
[/CIF]
| C10H8K4N10O7W2 | P-1 | 2 | triclinic | -1 | 2,687.685954 | false |
[CIF]
data_LaGe2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21229497
_cell_length_b 5.21229497
_cell_length_c 5.21229497
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGe2Br
_chemical_formula_sum 'La1 Ge2 Br1'
_cell_volume 100.13178463
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.68564912 3.68564912 3.68564912 1
Ge Ge1 1 1.84282456 1.84282456 1.84282456 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
La La3 1 5.52847368 5.52847368 5.52847368 1
[/CIF]
| BrGe2La | F-43m | 216 | cubic | -43m | 6,037.994524 | false |
[CIF]
data_HfSc4Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85620489
_cell_length_b 5.85620489
_cell_length_c 5.85620489
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSc4Se
_chemical_formula_sum 'Hf1 Sc4 Se1'
_cell_volume 142.01486031
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 2.07048109 2.07048109 2.07048109 1
Sc Sc1 1 5.15555844 3.12636594 3.12636594 1
Sc Sc2 1 3.12636594 3.12636594 5.15555844 1
Sc Sc3 1 3.12636594 5.15555844 3.12636594 1
Sc Sc4 1 5.15555844 5.15555844 5.15555844 1
Se Se5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HfSc4Se | F-43m | 216 | cubic | -43m | 5,112.915463 | false |
[CIF]
data_MnReRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14930883
_cell_length_b 5.14930883
_cell_length_c 5.14930883
_cell_angle_alpha 147.10648453
_cell_angle_beta 130.14317308
_cell_angle_gamma 61.02806446
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnReRu2
_chemical_formula_sum 'Mn1 Re1 Ru2'
_cell_volume 56.14670694
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.45048243 1
Re Re1 1 -0.00000000 2.17035938 2.04656565 1
Ru Ru2 1 -0.00000000 -0.00000000 8.82973122 1
Ru Ru3 1 1.45789413 -0.00000000 2.41783841 1
[/CIF]
| MnReRu2 | Imm2 | 44 | orthorhombic | mm2 | 13,110.156855 | false |
[CIF]
data_BaGa3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86369359
_cell_length_b 5.86369359
_cell_length_c 5.86369359
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGa3Sn
_chemical_formula_sum 'Ba1 Ga3 Sn1'
_cell_volume 201.61080510
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.93184680 2.93184680 2.93184680 1
Ga Ga1 1 2.93184680 0.00000000 2.93184680 1
Ga Ga2 1 2.93184680 2.93184680 0.00000000 1
Ga Ga3 1 0.00000000 2.93184680 2.93184680 1
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaGa3Sn | Pm-3m | 221 | cubic | m-3m | 3,831.60385 | false |
[CIF]
data_Cu2AgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58797039
_cell_length_b 4.58797039
_cell_length_c 4.66981042
_cell_angle_alpha 106.05870141
_cell_angle_beta 106.05870141
_cell_angle_gamma 52.21012670
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2AgTe
_chemical_formula_sum 'Cu2 Ag1 Te1'
_cell_volume 73.90305192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97425705 0.00000000 3.54267377 1
Cu Cu1 1 0.02305411 0.00000000 0.36619619 1
Cu Cu2 1 5.77089753 0.00000000 0.73782152 1
Te Te3 1 3.43385151 0.00000000 2.01739445 1
[/CIF]
| AgCu2Te | Cm | 8 | monoclinic | m | 8,146.421026 | false |
[CIF]
data_GaTc2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71796693
_cell_length_b 2.71796693
_cell_length_c 8.82366653
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.55689403
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaTc2Ru
_chemical_formula_sum 'Ga1 Tc2 Ru1'
_cell_volume 58.80573938
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ru Ru1 1 0.00000000 0.00000000 4.41183326 1
Tc Tc2 1 1.44920516 0.00000000 6.62550864 1
Tc Tc3 1 1.44920516 0.00000000 2.19815789 1
[/CIF]
| GaRuTc2 | Cmmm | 65 | orthorhombic | mmm | 10,408.570206 | false |
[CIF]
data_AlVGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54273738
_cell_length_b 4.54273738
_cell_length_c 4.54273738
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlVGe2
_chemical_formula_sum 'Al1 V1 Ge2'
_cell_volume 66.28845474
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ge Ge1 1 4.81830061 4.81830061 4.81830062 1
Ge Ge2 1 1.60610020 1.60610020 1.60610020 1
V V3 1 3.21220041 3.21220041 3.21220041 1
[/CIF]
| AlGe2V | Fm-3m | 225 | cubic | m-3m | 5,591.280817 | false |
[CIF]
data_NaRe2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99864823
_cell_length_b 2.99864823
_cell_length_c 8.36956701
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaRe2Ag
_chemical_formula_sum 'Na1 Re2 Ag1'
_cell_volume 75.25823601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.49932412 1.49932412 3.97137813 1
Na Na1 1 0.00000000 0.00000000 6.26771455 1
Re Re2 1 1.49932412 1.49932412 0.46704494 1
Re Re3 1 0.00000000 0.00000000 1.84821282 1
[/CIF]
| AgNaRe2 | P4mm | 99 | tetragonal | 4mm | 11,104.469231 | false |
[CIF]
data_YPtO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03194024
_cell_length_b 4.03194024
_cell_length_c 4.03194024
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPtO3
_chemical_formula_sum 'Y1 Pt1 O3'
_cell_volume 65.54540625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O O0 1 0.00000000 2.01597012 2.01597012 1
O O1 1 2.01597012 0.00000000 2.01597012 1
O O2 1 2.01597012 2.01597012 0.00000000 1
Pt Pt3 1 2.01597012 2.01597012 2.01597012 1
Y Y4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| O3PtY | Pm-3m | 221 | cubic | m-3m | 8,410.644745 | false |
[CIF]
data_ZnReHgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55562012
_cell_length_b 4.55562012
_cell_length_c 4.55562012
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnReHgPt
_chemical_formula_sum 'Zn1 Re1 Hg1 Pt1'
_cell_volume 66.85401731
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.83196482 4.83196482 4.83196482 1
Pt Pt1 1 3.22130988 3.22130988 3.22130988 1
Re Re2 1 1.61065494 1.61065494 1.61065494 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HgPtReZn | F-43m | 216 | cubic | -43m | 16,076.852521 | false |
[CIF]
data_Al2TlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14889439
_cell_length_b 3.14889439
_cell_length_c 8.24304473
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2TlSi
_chemical_formula_sum 'Al2 Tl1 Si1'
_cell_volume 81.73420578
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43158175 1
Al Al1 1 1.57444720 1.57444720 2.15648346 1
Si Si2 1 0.00000000 0.00000000 3.63076215 1
Tl Tl3 1 1.57444720 1.57444720 6.14573974 1
[/CIF]
| Al2SiTl | P4mm | 99 | tetragonal | 4mm | 5,819.244434 | false |
[CIF]
data_NaV2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76868712
_cell_length_b 4.09082370
_cell_length_c 6.49992183
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2Pd
_chemical_formula_sum 'Na1 V2 Pd1'
_cell_volume 73.61948540
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 3.24996091 1
V V2 1 1.38434356 2.04541185 4.32916822 1
V V3 1 1.38434356 2.04541185 2.17075361 1
[/CIF]
| NaPdV2 | Pmmm | 47 | orthorhombic | mmm | 5,216.970441 | false |
[CIF]
data_Co3Ag5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61562219
_cell_length_b 7.61562219
_cell_length_c 5.09006143
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3Ag5
_chemical_formula_sum 'Co6 Ag10'
_cell_volume 255.66097273
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 -0.86165895 1.49243708 1.27251536 1
Ag Ag1 1 -2.94615215 5.10288521 3.81754607 1
Ag Ag2 1 1.72331790 0.00000000 1.27251536 1
Ag Ag3 1 0.86165895 1.49243708 3.81754607 1
Ag Ag4 1 -0.00000000 4.39688152 0.00000000 1
Ag Ag5 1 -0.00000000 4.39688152 2.54503072 1
Ag Ag6 1 3.80781110 2.19844076 0.00000000 1
Ag Ag7 1 3.80781110 2.19844076 2.54503072 1
Ag Ag8 1 5.89230429 0.00000000 3.81754607 1
Ag Ag9 1 2.94615215 5.10288521 1.27251536 1
Co Co10 1 -1.59660145 2.76539482 3.81754607 1
Co Co11 1 -2.21120965 3.82992746 1.27251536 1
Co Co12 1 3.19320289 0.00000000 3.81754607 1
Co Co13 1 1.59660145 2.76539482 1.27251536 1
Co Co14 1 4.42241930 0.00000000 1.27251536 1
Co Co15 1 2.21120965 3.82992746 3.81754607 1
[/CIF]
| Ag10Co6 | P6_3/mcm | 193 | hexagonal | 6/mmm | 9,301.585635 | false |
[CIF]
data_ZnRePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69956632
_cell_length_b 4.69956632
_cell_length_c 4.69956632
_cell_angle_alpha 130.04892320
_cell_angle_beta 130.04892320
_cell_angle_gamma 73.32856511
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnRePd2
_chemical_formula_sum 'Zn1 Re1 Pd2'
_cell_volume 59.37295849
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 1.98430394 -0.00000000 1.88487396 1
Pd Pd1 1 0.00000000 -0.00000000 3.76974791 1
Re Re2 1 -0.00000000 1.98430394 1.88487396 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Pd2ReZn | I-4m2 | 119 | tetragonal | -42m | 12,989.064328 | false |
[CIF]
data_Ba2YB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72615723
_cell_length_b 5.72615723
_cell_length_c 5.72615723
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YB
_chemical_formula_sum 'Ba2 Y1 B1'
_cell_volume 132.76231277
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ba Ba1 1 6.07350691 6.07350691 6.07350691 1
Ba Ba2 1 2.02450230 2.02450230 2.02450230 1
Y Y3 1 4.04900461 4.04900461 4.04900461 1
[/CIF]
| BBa2Y | Fm-3m | 225 | cubic | m-3m | 4,682.484124 | false |
[CIF]
data_Cu2BiCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28321287
_cell_length_b 3.28321287
_cell_length_c 7.19142280
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2BiCl
_chemical_formula_sum 'Cu2 Bi1 Cl1'
_cell_volume 77.51984678
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.59571140 1
Cl Cl1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 1.64160643 1.64160643 1.72817959 1
Cu Cu3 1 1.64160643 1.64160643 5.46324321 1
[/CIF]
| BiClCu2 | P4/mmm | 123 | tetragonal | 4/mmm | 7,958.380551 | false |
[CIF]
data_V2ZnB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44410671
_cell_length_b 4.44410671
_cell_length_c 4.44410671
_cell_angle_alpha 133.07341623
_cell_angle_beta 133.07341623
_cell_angle_gamma 68.53887560
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2ZnB
_chemical_formula_sum 'V2 Zn1 B1'
_cell_volume 45.99615203
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
V V1 1 1.76947196 0.00000000 1.83630216 1
V V2 1 0.00000000 1.76947196 1.83630215 1
Zn Zn3 1 0.00000000 0.00000000 3.67260431 1
[/CIF]
| BV2Zn | I4/mmm | 139 | tetragonal | 4/mmm | 6,428.773292 | false |
[CIF]
data_HfTiCrMoWC5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.64739003
_cell_length_b 12.64739003
_cell_length_c 12.64739003
_cell_angle_alpha 14.10877814
_cell_angle_beta 14.10877814
_cell_angle_gamma 14.10877814
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTiCrMoWC5
_chemical_formula_sum 'Hf1 Ti1 Cr1 Mo1 W1 C5'
_cell_volume 104.63088809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.06101827 1
C C1 1 0.00000000 -0.00000000 14.81097247 1
C C2 1 -0.00000000 0.00000000 30.09679570 1
C C3 1 0.00000000 0.00000000 7.58061879 1
C C4 1 0.00000000 0.00000000 22.58076063 1
Cr Cr5 1 -0.00000000 0.00000000 26.20058029 1
Hf Hf6 1 -0.00000000 0.00000000 3.65316692 1
Mo Mo7 1 0.00000000 0.00000000 11.33756383 1
Ti Ti8 1 -0.00000000 0.00000000 33.85925849 1
W W9 1 0.00000000 0.00000000 18.83350386 1
[/CIF]
| C5CrHfMoTiW | R3m | 160 | trigonal | 3m | 9,811.215684 | false |
[CIF]
data_LaSn3P5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42172204
_cell_length_b 8.42172204
_cell_length_c 6.26545284
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSn3P5
_chemical_formula_sum 'La2 Sn6 P10'
_cell_volume 384.84416306
_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
La La0 1 0.00000000 0.00000000 3.13272642 1
La La1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 -2.97432665 5.15168487 4.69908963 1
P P3 1 1.23653437 2.14174036 4.69908963 1
P P4 1 5.94865330 0.00000000 4.69908963 1
P P5 1 -1.23653437 2.14174036 1.56636321 1
P P6 1 2.97432665 5.15168487 1.56636321 1
P P7 1 2.47306874 0.00000000 1.56636321 1
P P8 1 4.21086102 2.43114174 3.13272642 1
P P9 1 0.00000000 4.86228349 0.00000000 1
P P10 1 -0.00000000 4.86228349 3.13272642 1
P P11 1 4.21086102 2.43114174 0.00000000 1
Sn Sn12 1 3.22714081 0.00000000 4.69908963 1
Sn Sn13 1 -1.61357040 2.79478592 4.69908963 1
Sn Sn14 1 2.59729062 4.49863931 4.69908963 1
Sn Sn15 1 5.19458123 0.00000000 1.56636321 1
Sn Sn16 1 -2.59729062 4.49863931 1.56636321 1
Sn Sn17 1 1.61357040 2.79478592 1.56636321 1
[/CIF]
| La2P10Sn6 | P6_3/mcm | 193 | hexagonal | 6/mmm | 5,608.076286 | false |
[CIF]
data_TiCrHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49550182
_cell_length_b 4.49550182
_cell_length_c 4.49550182
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrHg
_chemical_formula_sum 'Ti1 Cr1 Hg1'
_cell_volume 64.24207128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 3.17879982 3.17879982 3.17879982 1
Hg Hg1 1 4.76819973 4.76819973 4.76819973 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CrHgTi | F-43m | 216 | cubic | -43m | 7,766.158536 | false |
[CIF]
data_Mg2InW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89558429
_cell_length_b 4.93257953
_cell_length_c 5.43983634
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.05175918
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2InW
_chemical_formula_sum 'Mg2 In1 W1'
_cell_volume 77.10783333
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 2.05131532 2.46628976 1.45969503 1
Mg Mg2 1 0.17644242 2.46628976 3.93899250 1
W W3 1 1.11387887 0.00000000 2.69934377 1
[/CIF]
| InMg2W | P2/m | 10 | monoclinic | 2/m | 7,478.514902 | false |
[CIF]
data_K2FeB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07210185
_cell_length_b 5.07210185
_cell_length_c 5.07210185
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2FeB
_chemical_formula_sum 'K2 Fe1 B1'
_cell_volume 92.26753079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 5.37977642 5.37977642 5.37977642 1
K K2 1 3.58651761 3.58651761 3.58651761 1
K K3 1 1.79325881 1.79325881 1.79325881 1
[/CIF]
| BFeK2 | F-43m | 216 | cubic | -43m | 2,606.912737 | false |
[CIF]
data_ZrAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61948382
_cell_length_b 4.53158768
_cell_length_c 4.60945526
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlAg2
_chemical_formula_sum 'Zr1 Al1 Ag2'
_cell_volume 75.60432337
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.80974191 0.00000000 2.30472763 1
Ag Ag1 1 0.00000000 2.26579384 2.30472763 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 1.80974191 2.26579384 0.00000000 1
[/CIF]
| Ag2AlZr | Pmmm | 47 | orthorhombic | mmm | 7,334.549273 | false |
[CIF]
data_KBaTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59759573
_cell_length_b 5.59759573
_cell_length_c 5.59759573
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaTc
_chemical_formula_sum 'K1 Ba1 Tc1'
_cell_volume 124.01939012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.95809790 3.95809790 3.95809790 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Tc Tc2 1 5.93714685 5.93714685 5.93714685 1
[/CIF]
| BaKTc | F-43m | 216 | cubic | -43m | 3,686.50992 | false |
[CIF]
data_HfGaB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59425934
_cell_length_b 3.59425934
_cell_length_c 3.67331827
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGaB
_chemical_formula_sum 'Hf1 Ga1 B1'
_cell_volume 41.09680042
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45670135 1
Ga Ga1 1 0.00000000 2.07514660 0.70840604 1
Hf Hf2 1 1.79712967 1.03757330 2.50821088 1
[/CIF]
| BGaHf | P3m1 | 156 | trigonal | 3m | 10,466.008718 | false |
[CIF]
data_Y4FeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12604835
_cell_length_b 6.12604835
_cell_length_c 6.12604835
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4FeP
_chemical_formula_sum 'Y4 Fe1 P1'
_cell_volume 162.56470588
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.49765550 6.49765550 6.49765550 1
P P1 1 0.00000000 0.00000000 0.00000000 1
Y Y2 1 5.41434616 5.41434616 3.24919450 1
Y Y3 1 5.41434616 3.24919450 5.41434616 1
Y Y4 1 3.24919450 5.41434616 5.41434616 1
Y Y5 1 3.24919450 3.24919450 3.24919450 1
[/CIF]
| FePY4 | F-43m | 216 | cubic | -43m | 4,519.385009 | false |
[CIF]
data_FeAuCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25761702
_cell_length_b 4.25761702
_cell_length_c 4.25761702
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeAuCl
_chemical_formula_sum 'Fe1 Au1 Cl1'
_cell_volume 54.57387397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 3.01058987 3.01058987 3.01058987 1
Cl Cl1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 1.50529494 1.50529494 1.50529493 1
[/CIF]
| AuClFe | F-43m | 216 | cubic | -43m | 8,771.130644 | false |
[CIF]
data_Cd4ReAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55620535
_cell_length_b 5.55620535
_cell_length_c 5.55620535
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd4ReAg
_chemical_formula_sum 'Cd4 Re1 Ag1'
_cell_volume 121.28856753
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 4.90863135 4.90863135 2.94902961 1
Cd Cd2 1 4.90863135 2.94902961 4.90863135 1
Cd Cd3 1 2.94902961 4.90863135 4.90863135 1
Cd Cd4 1 2.94902961 2.94902961 2.94902961 1
Re Re5 1 5.89324572 5.89324572 5.89324572 1
[/CIF]
| AgCd4Re | F-43m | 216 | cubic | -43m | 10,182.120305 | false |
[CIF]
data_GaAg2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49570937
_cell_length_b 4.49570937
_cell_length_c 4.49570937
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAg2Os
_chemical_formula_sum 'Ga1 Ag2 Os1'
_cell_volume 64.25096954
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.17894658 3.17894658 3.17894658 1
Ag Ag1 1 4.76841987 4.76841987 4.76841987 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 1.58947329 1.58947329 1.58947329 1
[/CIF]
| Ag2GaOs | F-43m | 216 | cubic | -43m | 12,293.990859 | false |
[CIF]
data_K2GeW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84138502
_cell_length_b 4.84138502
_cell_length_c 7.96597124
_cell_angle_alpha 95.74630356
_cell_angle_beta 95.74630356
_cell_angle_gamma 36.22162072
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2GeW
_chemical_formula_sum 'K2 Ge1 W1'
_cell_volume 109.71758463
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.63098815 0.00000000 2.70868452 1
K K1 1 0.12282589 0.00000000 0.34644434 1
K K2 1 1.64955779 0.00000000 5.57921791 1
W W3 1 4.14247713 0.00000000 3.24812556 1
[/CIF]
| GeK2W | Cm | 8 | monoclinic | m | 5,065.218769 | false |
[CIF]
data_ScTlOsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64598527
_cell_length_b 4.64598527
_cell_length_c 4.64598527
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTlOsRh
_chemical_formula_sum 'Sc1 Tl1 Os1 Rh1'
_cell_volume 70.91179648
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.28520769 3.28520769 3.28520769 1
Rh Rh1 1 1.64260385 1.64260385 1.64260385 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 4.92781154 4.92781154 4.92781154 1
[/CIF]
| OsRhScTl | F-43m | 216 | cubic | -43m | 12,703.111424 | false |
[CIF]
data_Sr2ZnW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51362915
_cell_length_b 6.51362915
_cell_length_c 6.51362915
_cell_angle_alpha 146.85620876
_cell_angle_beta 131.38743252
_cell_angle_gamma 60.10259988
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnW
_chemical_formula_sum 'Sr2 Zn1 W1'
_cell_volume 112.33181425
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 -0.00000000 2.68110298 5.35882710 1
Sr Sr1 1 0.00000000 0.00000000 3.00762739 1
W W2 1 0.00000000 2.68110298 0.55771501 1
Zn Zn3 1 0.00000000 -0.00000000 7.98998068 1
[/CIF]
| Sr2WZn | Imm2 | 44 | orthorhombic | mm2 | 6,274.557363 | false |
[CIF]
data_ReP2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01693445
_cell_length_b 4.54928676
_cell_length_c 4.55555808
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReP2Br
_chemical_formula_sum 'Re1 P2 Br1'
_cell_volume 62.52457886
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.50846722 2.27464338 0.00000000 1
P P1 1 1.50846722 0.00000000 2.27777904 1
P P2 1 0.00000000 0.00000000 0.00000000 1
Re Re3 1 0.00000000 2.27464338 2.27777904 1
[/CIF]
| BrP2Re | Pmmm | 47 | orthorhombic | mmm | 8,712.637576 | false |
[CIF]
data_AlCoCuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25200647
_cell_length_b 4.25200647
_cell_length_c 4.25200647
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCoCuAu
_chemical_formula_sum 'Al1 Co1 Cu1 Au1'
_cell_volume 54.35841098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au1 1 1.50331131 1.50331131 1.50331131 1
Co Co2 1 4.50993391 4.50993391 4.50993391 1
Cu Cu3 1 3.00662261 3.00662261 3.00662261 1
[/CIF]
| AlAuCoCu | F-43m | 216 | cubic | -43m | 10,582.650584 | false |
[CIF]
data_Ba2ZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58867052
_cell_length_b 5.58867052
_cell_length_c 4.08906915
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZnPd
_chemical_formula_sum 'Ba2 Zn1 Pd1'
_cell_volume 127.71487070
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 2.79433526 2.04453458 1
Ba Ba1 1 2.79433526 0.00000000 2.04453458 1
Pd Pd2 1 2.79433526 2.79433526 0.00000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ba2PdZn | P4/mmm | 123 | tetragonal | 4/mmm | 5,804.761062 | false |
[CIF]
data_TiZnIrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46156208
_cell_length_b 4.46156208
_cell_length_c 4.46156208
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnIrAu
_chemical_formula_sum 'Ti1 Zn1 Ir1 Au1'
_cell_volume 62.79800145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.73220120 4.73220120 4.73220120 1
Ir Ir1 1 3.15480080 3.15480080 3.15480080 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Zn Zn3 1 1.57740040 1.57740040 1.57740040 1
[/CIF]
| AuIrTiZn | F-43m | 216 | cubic | -43m | 13,285.543629 | false |
[CIF]
data_LiYMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47557762
_cell_length_b 5.47557762
_cell_length_c 3.42694267
_cell_angle_alpha 91.55354917
_cell_angle_beta 91.55354917
_cell_angle_gamma 99.42905927
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYMg2
_chemical_formula_sum 'Li1 Y1 Mg2'
_cell_volume 101.26910272
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 1.69839989 2.08847380 1.71196449 1
Mg Mg2 1 1.69839989 -2.08847380 1.71196449 1
Y Y3 1 3.54048853 -0.00000000 0.00000000 1
[/CIF]
| LiMg2Y | C2/m | 12 | monoclinic | 2/m | 2,368.701177 | false |
[CIF]
data_CaLaY2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36975360
_cell_length_b 6.36975360
_cell_length_c 6.41288368
_cell_angle_alpha 99.49796034
_cell_angle_beta 99.49796034
_cell_angle_gamma 33.60006938
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaY2
_chemical_formula_sum 'Ca1 La1 Y2'
_cell_volume 141.83468694
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 5.53803420 0.00000000 3.14464128 1
La La1 1 2.25263295 0.00000000 4.82985339 1
Y Y2 1 0.00598555 -0.00000000 0.00702111 1
Y Y3 1 8.83893514 0.00000000 1.49383145 1
[/CIF]
| CaLaY2 | Cm | 8 | monoclinic | m | 4,177.203273 | false |
[CIF]
data_Er3Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.95233558
_cell_length_b 11.95233558
_cell_length_c 5.93671355
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.39526603
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Sn7
_chemical_formula_sum 'Er3 Sn7'
_cell_volume 298.46564617
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 2.13758989 0.00000000 2.96835678 1
Er Er1 1 2.13758989 7.40533198 0.00000000 1
Er Er2 1 2.13758989 -7.40533198 0.00000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
Sn Sn4 1 2.13758989 -2.17259943 0.00000000 1
Sn Sn5 1 2.13758989 9.51196773 2.96835678 1
Sn Sn6 1 2.13758989 -4.37465121 2.96835678 1
Sn Sn7 1 2.13758989 4.37465121 2.96835678 1
Sn Sn8 1 2.13758989 -9.51196773 2.96835678 1
Sn Sn9 1 2.13758989 2.17259943 0.00000000 1
[/CIF]
| Er3Sn7 | Cmmm | 65 | orthorhombic | mmm | 7,414.851551 | false |
[CIF]
data_MgAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08534978
_cell_length_b 3.08534978
_cell_length_c 6.45306238
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAlPd2
_chemical_formula_sum 'Mg1 Al1 Pd2'
_cell_volume 61.42917412
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 3.22653119 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 1.54267489 1.54267489 1.74518006 1
Pd Pd3 1 1.54267489 1.54267489 4.70788231 1
[/CIF]
| AlMgPd2 | P4/mmm | 123 | tetragonal | 4/mmm | 7,140.165881 | false |
[CIF]
data_TaBeFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93556158
_cell_length_b 3.93556158
_cell_length_c 3.93556158
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaBeFe
_chemical_formula_sum 'Ta1 Be1 Fe1'
_cell_volume 43.10276577
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 1.39143114 1.39143114 1.39143114 1
Ta Ta2 1 2.78286228 2.78286228 2.78286228 1
[/CIF]
| BeFeTa | F-43m | 216 | cubic | -43m | 9,469.668615 | false |
[CIF]
data_MgCu2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52218997
_cell_length_b 3.52218997
_cell_length_c 5.84298532
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.70196186
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCu2Te
_chemical_formula_sum 'Mg1 Cu2 Te1'
_cell_volume 70.98045667
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.22369772 -0.00000000 4.51610938 1
Cu Cu1 1 2.22369772 -0.00000000 1.32687594 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.00000000 0.00000000 2.92149266 1
[/CIF]
| Cu2MgTe | Cmmm | 65 | orthorhombic | mmm | 6,526.943326 | false |
[CIF]
data_HfZr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22307103
_cell_length_b 5.14689749
_cell_length_c 11.17679828
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZr3
_chemical_formula_sum 'Hf2 Zr6'
_cell_volume 185.40985231
_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
Hf Hf0 1 0.00000000 2.57344874 11.15975534 1
Hf Hf1 1 1.61153551 2.57344874 8.40240970 1
Zr Zr2 1 0.00000000 2.57344874 5.60604809 1
Zr Zr3 1 1.61153551 2.57344874 2.77475585 1
Zr Zr4 1 1.61153551 0.00000000 10.25161321 1
Zr Zr5 1 0.00000000 0.00000000 7.45996038 1
Zr Zr6 1 1.61153551 0.00000000 4.65078726 1
Zr Zr7 1 0.00000000 0.00000000 1.85306219 1
[/CIF]
| Hf2Zr6 | Pmm2 | 25 | orthorhombic | mm2 | 8,099.166857 | false |
[CIF]
data_AlPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94503177
_cell_length_b 4.94503177
_cell_length_c 3.69172933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPb2
_chemical_formula_sum 'Al1 Pb2'
_cell_volume 90.27510956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pb Pb1 1 0.00000000 2.47251588 1.84586466 1
Pb Pb2 1 2.47251588 0.00000000 1.84586466 1
[/CIF]
| AlPb2 | P4/mmm | 123 | tetragonal | 4/mmm | 8,118.863457 | false |
[CIF]
data_Fe2TcIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46375187
_cell_length_b 4.46375187
_cell_length_c 4.46375187
_cell_angle_alpha 130.70273410
_cell_angle_beta 130.70273410
_cell_angle_gamma 72.28579971
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2TcIr
_chemical_formula_sum 'Fe2 Tc1 Ir1'
_cell_volume 49.97007545
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.86161846 -0.00000000 1.80234807 1
Fe Fe1 1 -0.00000000 1.86161846 1.80234807 1
Ir Ir2 1 -0.00000000 0.00000000 3.60469613 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Fe2IrTc | I4/mmm | 139 | tetragonal | 4/mmm | 13,385.752354 | false |
[CIF]
data_Nb5Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34897648
_cell_length_b 5.34897648
_cell_length_c 5.34897648
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Si
_chemical_formula_sum 'Nb5 Si1'
_cell_volume 108.21739277
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.89114877 1.89114877 1.89114877 1
Nb Nb1 1 4.72860680 4.72860680 4.72860680 1
Nb Nb2 1 2.83598828 4.72860680 2.83598828 1
Nb Nb3 1 2.83598828 2.83598828 4.72860680 1
Nb Nb4 1 4.72860680 2.83598828 2.83598828 1
Si Si5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Nb5Si | F-43m | 216 | cubic | -43m | 7,558.955327 | false |
[CIF]
data_Ti2(InBr3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55998434
_cell_length_b 7.55998434
_cell_length_c 18.35925972
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2(InBr3)3
_chemical_formula_sum 'Ti4 In6 Br18'
_cell_volume 908.71477382
_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
Ti Ti0 1 -0.00000000 4.36475899 15.32913348 1
Ti Ti1 1 -0.00000000 4.36475899 12.16624024 1
Ti Ti2 1 3.77999217 2.18237950 2.98661038 1
Ti Ti3 1 3.77999217 2.18237950 6.14950362 1
In In4 1 -0.00000000 4.36475899 7.88170419 1
In In5 1 -0.00000000 4.36475899 1.37491064 1
In In6 1 3.77999217 2.18237950 17.06133405 1
In In7 1 3.77999217 2.18237950 10.55454050 1
In In8 1 0.00000000 0.00000000 4.91477878 1
In In9 1 0.00000000 0.00000000 14.09440864 1
Br Br10 1 -1.81623075 5.41336030 10.79684876 1
Br Br11 1 -1.83074149 5.42173809 16.72553474 1
Br Br12 1 -1.84891413 3.29728792 13.76867315 1
Br Br13 1 0.00000000 2.25080080 16.72553474 1
Br Br14 1 0.00000000 2.26755637 10.79684876 1
Br Br15 1 -0.00000000 6.49970113 13.76867315 1
Br Br16 1 1.84891413 3.29728792 13.76867315 1
Br Br17 1 1.83074149 5.42173809 16.72553474 1
Br Br18 1 1.81623075 5.41336030 10.79684876 1
Br Br19 1 1.94925067 1.12540040 7.54590488 1
Br Br20 1 1.96376142 1.13377819 1.61721890 1
Br Br21 1 1.93107804 3.24985057 4.58904329 1
Br Br22 1 3.77999217 4.27958212 1.61721890 1
Br Br23 1 3.77999217 0.04743736 4.58904329 1
Br Br24 1 3.77999217 4.29633769 7.54590488 1
Br Br25 1 5.62890630 3.24985057 4.58904329 1
Br Br26 1 5.59622292 1.13377819 1.61721890 1
Br Br27 1 5.61073366 1.12540040 7.54590488 1
[/CIF]
| Br18In6Ti4 | P6_3mc | 186 | hexagonal | 6mm | 4,236.979187 | false |
[CIF]
data_Mg2TiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94344590
_cell_length_b 4.58144510
_cell_length_c 5.63914845
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.14850840
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2TiAu
_chemical_formula_sum 'Mg2 Ti1 Au1'
_cell_volume 74.34224499
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87835396 0.00000000 2.75643103 1
Mg Mg1 1 0.07565882 2.29072255 4.10650741 1
Mg Mg2 1 1.68104910 2.29072255 1.40635465 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuMg2Ti | P2/m | 10 | monoclinic | 2/m | 6,554.476667 | false |
[CIF]
data_TbNd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58260760
_cell_length_b 3.58260760
_cell_length_c 5.16006943
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNd
_chemical_formula_sum 'Tb1 Nd1'
_cell_volume 66.22988966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Tb Tb1 1 1.79130380 1.79130380 2.58003472 1
[/CIF]
| NdTb | P4/mmm | 123 | tetragonal | 4/mmm | 7,601.118331 | false |
[CIF]
data_Hf2CoBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14103414
_cell_length_b 3.84118895
_cell_length_c 6.17581118
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CoBr
_chemical_formula_sum 'Hf2 Co1 Br1'
_cell_volume 74.51304940
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.00000000 0.00000000 3.08790559 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
Hf Hf2 1 1.57051707 1.92059447 1.38926145 1
Hf Hf3 1 1.57051707 1.92059447 4.78654973 1
[/CIF]
| BrCoHf2 | Pmmm | 47 | orthorhombic | mmm | 11,049.391064 | false |
[CIF]
data_MnNbBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73315944
_cell_length_b 6.50170474
_cell_length_c 3.09930537
_cell_angle_alpha 80.65744181
_cell_angle_beta 72.32914928
_cell_angle_gamma 27.01340892
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNbBr
_chemical_formula_sum 'Mn1 Nb1 Br1'
_cell_volume 56.85615285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.80864898 2.51683981 12.47505094 1
Mn Mn1 1 1.80864898 2.51683981 8.44735708 1
Nb Nb2 1 1.80864898 2.51683981 4.05788930 1
[/CIF]
| BrMnNb | Fmm2 | 42 | orthorhombic | mm2 | 6,651.613556 | false |
[CIF]
data_BeSiMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68004851
_cell_length_b 4.68004851
_cell_length_c 4.68004851
_cell_angle_alpha 132.95939813
_cell_angle_beta 132.95939813
_cell_angle_gamma 68.71791778
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeSiMo2
_chemical_formula_sum 'Be1 Si1 Mo2'
_cell_volume 53.90690540
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 1.86768556 -0.00000000 1.93173208 1
Mo Mo2 1 0.00000000 -0.00000000 3.86346416 1
Si Si3 1 -0.00000000 1.86768556 1.93173208 1
[/CIF]
| BeMo2Si | I-4m2 | 119 | tetragonal | -42m | 7,054.621391 | false |
[CIF]
data_AlB2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90080492
_cell_length_b 3.90080492
_cell_length_c 3.90080492
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlB2Ru
_chemical_formula_sum 'Al1 B2 Ru1'
_cell_volume 41.97084344
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.75828561 2.75828561 2.75828561 1
B B1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 1.37914281 1.37914281 1.37914281 1
Ru Ru3 1 4.13742842 4.13742842 4.13742842 1
[/CIF]
| AlB2Ru | F-43m | 216 | cubic | -43m | 5,921.700345 | false |
[CIF]
data_HfBeOs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14948166
_cell_length_b 5.14948166
_cell_length_c 5.14948166
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBeOs4
_chemical_formula_sum 'Hf1 Be1 Os4'
_cell_volume 96.55517357
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hf Hf1 1 1.82061670 1.82061670 1.82061670 1
Os Os2 1 2.72694992 2.72694992 4.55551688 1
Os Os3 1 2.72694992 4.55551688 2.72694992 1
Os Os4 1 4.55551688 2.72694992 2.72694992 1
Os Os5 1 4.55551688 4.55551688 4.55551688 1
[/CIF]
| BeHfOs4 | F-43m | 216 | cubic | -43m | 16,310.799584 | false |
[CIF]
data_Ba2NaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22949348
_cell_length_b 6.22949348
_cell_length_c 7.48071110
_cell_angle_alpha 102.30180796
_cell_angle_beta 102.30180796
_cell_angle_gamma 41.99288319
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NaTl
_chemical_formula_sum 'Ba2 Na1 Tl1'
_cell_volume 189.09706961
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8.38377724 -0.00000000 2.01079886 1
Ba Ba1 1 1.54076328 0.00000000 5.27250369 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 4.96227026 -0.00000000 3.64165128 1
[/CIF]
| Ba2NaTl | C2/m | 12 | monoclinic | 2/m | 4,408.505974 | false |
[CIF]
data_La2HfAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36851025
_cell_length_b 5.36851025
_cell_length_c 5.36851025
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2HfAs
_chemical_formula_sum 'La2 Hf1 As1'
_cell_volume 109.40731529
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hf Hf1 1 3.79611000 3.79611000 3.79611000 1
La La2 1 5.69416500 5.69416500 5.69416500 1
La La3 1 1.89805500 1.89805500 1.89805500 1
[/CIF]
| AsHfLa2 | Fm-3m | 225 | cubic | m-3m | 8,062.676416 | false |
[CIF]
data_Hf3Mg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.32237493
_cell_length_b 11.32237493
_cell_length_c 11.32237493
_cell_angle_alpha 163.94176148
_cell_angle_beta 163.94176148
_cell_angle_gamma 22.78537250
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Mg2
_chemical_formula_sum 'Hf3 Mg2'
_cell_volume 111.03907494
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 13.28198095 1
Hf Hf1 1 0.00000000 0.00000000 0.00000000 1
Hf Hf2 1 0.00000000 0.00000000 8.91658575 1
Mg Mg3 1 -0.00000000 0.00000000 17.73155578 1
Mg Mg4 1 -0.00000000 0.00000000 4.46701092 1
[/CIF]
| Hf3Mg2 | I4/mmm | 139 | tetragonal | 4/mmm | 8,734.65182 | false |
[CIF]
data_Ta2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42111200
_cell_length_b 9.42111200
_cell_length_c 9.42111200
_cell_angle_alpha 157.79442129
_cell_angle_beta 157.79442129
_cell_angle_gamma 31.60648927
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Au
_chemical_formula_sum 'Ta4 Au2'
_cell_volume 119.34633583
_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 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.00000000 1.81422108 4.53250910 1
Ta Ta2 1 1.81422108 -0.00000000 3.29241480 1
Ta Ta3 1 1.81422108 0.00000000 5.77260341 1
Ta Ta4 1 -0.00000000 0.00000000 7.82492390 1
Ta Ta5 1 0.00000000 0.00000000 10.30511252 1
[/CIF]
| Au2Ta4 | I4_1/amd | 141 | tetragonal | 4/mmm | 15,551.591486 | false |
[CIF]
data_ZnCd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15729177
_cell_length_b 5.15729177
_cell_length_c 5.15729177
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCd2Pb
_chemical_formula_sum 'Zn1 Cd2 Pb1'
_cell_volume 96.99516966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.82337799 1.82337799 1.82337799 1
Cd Cd1 1 5.47013397 5.47013397 5.47013397 1
Pb Pb2 1 3.64675598 3.64675598 3.64675598 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Cd2PbZn | Fm-3m | 225 | cubic | m-3m | 8,515.428714 | false |
[CIF]
data_FeCu2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.59112962
_cell_length_b 2.59112962
_cell_length_c 7.72875091
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCu2Mo
_chemical_formula_sum 'Fe1 Cu2 Mo1'
_cell_volume 51.89046810
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.29556481 1.29556481 5.92821333 1
Cu Cu1 1 1.29556481 1.29556481 1.80053758 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 0.00000000 0.00000000 3.86437546 1
[/CIF]
| Cu2FeMo | P4/mmm | 123 | tetragonal | 4/mmm | 8,924.940958 | false |
[CIF]
data_HfBi2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.31232329
_cell_length_b 12.31232329
_cell_length_c 12.31232329
_cell_angle_alpha 15.54043338
_cell_angle_beta 15.54043338
_cell_angle_gamma 15.54043338
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBi2Te
_chemical_formula_sum 'Hf1 Bi2 Te1'
_cell_volume 116.73729403
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 27.86306960 1
Bi Bi1 1 -0.00000000 -0.00000000 8.62100518 1
Hf Hf2 1 0.00000000 0.00000000 18.24203739 1
Te Te3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Bi2HfTe | R-3m | 166 | trigonal | -3m | 10,299.319077 | false |
[CIF]
data_CsV3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73241441
_cell_length_b 5.73241441
_cell_length_c 5.73241441
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsV3Cl
_chemical_formula_sum 'Cs1 V3 Cl1'
_cell_volume 188.37043347
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 2.86620721 2.86620721 2.86620721 1
Cl Cl1 1 0.00000000 0.00000000 0.00000000 1
V V2 1 2.86620721 0.00000000 2.86620721 1
V V3 1 2.86620721 2.86620721 0.00000000 1
V V4 1 0.00000000 2.86620721 2.86620721 1
[/CIF]
| ClCsV3 | Pm-3m | 221 | cubic | m-3m | 2,831.319275 | false |
[CIF]
data_Rb2PmDy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42337921
_cell_length_b 6.42337921
_cell_length_c 6.42337921
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PmDy
_chemical_formula_sum 'Rb2 Pm1 Dy1'
_cell_volume 187.40263286
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.54201500 4.54201500 4.54201500 1
Pm Pm1 1 0.00000000 0.00000000 0.00000000 1
Rb Rb2 1 2.27100750 2.27100750 2.27100750 1
Rb Rb3 1 6.81302250 6.81302250 6.81302250 1
[/CIF]
| DyPmRb2 | Fm-3m | 225 | cubic | m-3m | 4,239.326804 | false |
[CIF]
data_InNiCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55920302
_cell_length_b 4.55920302
_cell_length_c 4.55920302
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InNiCl
_chemical_formula_sum 'In1 Ni1 Cl1'
_cell_volume 67.01187908
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 1.61192168 1.61192168 1.61192168 1
Ni Ni2 1 4.83576506 4.83576506 4.83576506 1
[/CIF]
| ClInNi | F-43m | 216 | cubic | -43m | 5,178.090131 | false |
[CIF]
data_Ba14Na8CaN6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.47138233
_cell_length_b 11.47138233
_cell_length_c 21.67637000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba14Na8CaN6
_chemical_formula_sum 'Ba28 Na16 Ca2 N12'
_cell_volume 2470.29430259
_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
Ba Ba0 1 6.99077511 7.04948751 9.75818154 1
Ba Ba1 1 6.99077511 7.04948751 1.08000346 1
Ba Ba2 1 7.35109123 6.18923854 18.67644710 1
Ba Ba3 1 7.35109123 6.18923854 13.83810790 1
Ba Ba4 1 2.43579891 3.27161248 13.83810790 1
Ba Ba5 1 2.43579891 3.27161248 18.67644710 1
Ba Ba6 1 1.87095952 2.52944508 1.08000346 1
Ba Ba7 1 1.87095952 2.52944508 9.75818154 1
Ba Ba8 1 0.00000000 0.00000000 14.12250188 1
Ba Ba9 1 0.00000000 0.00000000 18.39205312 1
Ba Ba10 1 0.00000000 0.00000000 3.28431688 1
Ba Ba11 1 0.00000000 0.00000000 7.55386812 1
Ba Ba12 1 -2.60964771 9.57893259 11.91818846 1
Ba Ba13 1 -2.60964771 9.57893259 20.59636654 1
Ba Ba14 1 -1.68449220 9.46085102 7.83826210 1
Ba Ba15 1 -1.68449220 9.46085102 2.99992290 1
Ba Ba16 1 7.42018336 0.47365750 18.67644710 1
Ba Ba17 1 7.42018336 0.47365750 13.83810790 1
Ba Ba18 1 8.34533888 0.35557593 1.08000346 1
Ba Ba19 1 8.34533888 0.35557593 9.75818154 1
Ba Ba20 1 3.86473165 7.40506344 11.91818846 1
Ba Ba21 1 3.86473165 7.40506344 20.59636654 1
Ba Ba22 1 3.29989226 6.66289604 7.83826210 1
Ba Ba23 1 3.29989226 6.66289604 2.99992290 1
Ba Ba24 1 -1.61540006 3.74526997 7.83826210 1
Ba Ba25 1 -1.61540006 3.74526997 2.99992290 1
Ba Ba26 1 -1.25508394 2.88502101 11.91818846 1
Ba Ba27 1 -1.25508394 2.88502101 20.59636654 1
Na Na28 1 7.31400998 6.42606729 5.41909250 1
Na Na29 1 2.24923982 3.12108480 5.41909250 1
Na Na30 1 5.73569117 3.31150284 11.03576511 1
Na Na31 1 5.73569117 3.31150284 16.25727750 1
Na Na32 1 5.73569117 3.31150284 21.47878989 1
Na Na33 1 5.73569117 3.31150284 3.56849409 1
Na Na34 1 5.73569117 3.31150284 7.26969091 1
Na Na35 1 -1.90813253 9.54715210 16.25727750 1
Na Na36 1 7.64382370 0.38735642 5.41909250 1
Na Na37 1 0.00000000 6.62300568 18.10787591 1
Na Na38 1 0.00000000 6.62300568 0.19758011 1
Na Na39 1 0.00000000 6.62300568 5.41909250 1
Na Na40 1 0.00000000 6.62300568 10.64060489 1
Na Na41 1 0.00000000 6.62300568 14.40667909 1
Na Na42 1 3.48645135 6.81342371 16.25727750 1
Na Na43 1 -1.57831882 3.50844122 16.25727750 1
Ca Ca44 1 0.00000000 0.00000000 10.83818500 1
Ca Ca45 1 0.00000000 0.00000000 0.00000000 1
N N46 1 6.55541894 8.00994586 12.31894119 1
N N47 1 6.55541894 8.00994586 20.19561381 1
N N48 1 1.25685627 1.67218641 12.31894119 1
N N49 1 1.25685627 1.67218641 20.19561381 1
N N50 1 -3.65910712 9.68213226 1.48075619 1
N N51 1 -3.65910712 9.68213226 9.35742881 1
N N52 1 9.39479829 0.25237625 12.31894119 1
N N53 1 9.39479829 0.25237625 20.19561381 1
N N54 1 4.47883490 8.26232211 9.35742881 1
N N55 1 4.47883490 8.26232211 1.48075619 1
N N56 1 -0.81972777 1.92456266 1.48075619 1
N N57 1 -0.81972777 1.92456266 9.35742881 1
[/CIF]
| Ba28Ca2N12Na16 | P6_3/m | 176 | hexagonal | 6/m | 2,998.850948 | true |
[CIF]
data_ZrBi2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48576029
_cell_length_b 5.48576029
_cell_length_c 3.53591323
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.86555871
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBi2Se
_chemical_formula_sum 'Zr1 Bi2 Se1'
_cell_volume 100.69197683
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.59541734 -2.23115105 1.76795661 1
Bi Bi1 1 1.59541734 2.23115105 1.76795661 1
Se Se2 1 -0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 3.19083468 0.00000000 0.00000000 1
[/CIF]
| Bi2SeZr | Cmmm | 65 | orthorhombic | mmm | 9,699.257558 | false |
[CIF]
data_ZrTaFe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55209385
_cell_length_b 6.55209385
_cell_length_c 10.24568553
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.92158091
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTaFe6
_chemical_formula_sum 'Zr4 Ta4 Fe24'
_cell_volume 428.70838211
_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
Fe Fe0 1 4.08228245 -2.51902674 7.62586026 1
Fe Fe1 1 2.06655964 -1.27223601 8.93756917 1
Fe Fe2 1 6.09800526 1.27223601 8.93756917 1
Fe Fe3 1 4.08228245 2.51902674 7.62586026 1
Fe Fe4 1 6.09800526 -1.27223601 8.93756917 1
Fe Fe5 1 2.06655964 1.27223601 8.93756917 1
Fe Fe6 1 0.00000000 0.00000000 5.12284276 1
Fe Fe7 1 6.09792696 1.29014897 6.37794580 1
Fe Fe8 1 6.09792696 -1.29014897 6.37794580 1
Fe Fe9 1 4.08228245 -2.51902674 2.61982527 1
Fe Fe10 1 2.06663794 -1.29014897 3.86773973 1
Fe Fe11 1 6.09792696 1.29014897 3.86773973 1
Fe Fe12 1 4.08228245 2.51902674 2.61982527 1
Fe Fe13 1 6.09792696 -1.29014897 3.86773973 1
Fe Fe14 1 2.06663794 1.29014897 3.86773973 1
Fe Fe15 1 0.00000000 0.00000000 0.00000000 1
Fe Fe16 1 6.09800526 1.27223601 1.30811636 1
Fe Fe17 1 6.09800526 -1.27223601 1.30811636 1
Fe Fe18 1 4.08228245 0.00000000 5.12284276 1
Fe Fe19 1 2.06663794 1.29014897 6.37794580 1
Fe Fe20 1 2.06663794 -1.29014897 6.37794580 1
Fe Fe21 1 4.08228245 0.00000000 0.00000000 1
Fe Fe22 1 2.06655964 1.27223601 1.30811636 1
Fe Fe23 1 2.06655964 -1.27223601 1.30811636 1
Ta Ta24 1 4.08228245 -2.58408136 5.12284276 1
Ta Ta25 1 4.08228245 2.58408136 5.12284276 1
Ta Ta26 1 4.08228245 0.00000000 7.68104680 1
Ta Ta27 1 4.08228245 0.00000000 2.56463873 1
Zr Zr28 1 4.08228245 -2.57881673 0.00000000 1
Zr Zr29 1 4.08228245 2.57881673 0.00000000 1
Zr Zr30 1 0.00000000 0.00000000 7.67384562 1
Zr Zr31 1 0.00000000 0.00000000 2.57183991 1
[/CIF]
| Fe24Ta4Zr4 | Cmmm | 65 | orthorhombic | mmm | 9,408.249586 | false |
[CIF]
data_As3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91152282
_cell_length_b 2.91152282
_cell_length_c 9.44223510
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.79394006
_symmetry_Int_Tables_number 1
_chemical_formula_structural As3Ru
_chemical_formula_sum 'As3 Ru1'
_cell_volume 70.80713382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 1.50403041 0.00000000 2.69283688 1
As As1 1 0.00000000 0.00000000 0.00000000 1
As As2 1 1.50403041 0.00000000 6.74939822 1
Ru Ru3 1 0.00000000 0.00000000 4.72111755 1
[/CIF]
| As3Ru | Cmmm | 65 | orthorhombic | mmm | 7,641.340434 | false |
[CIF]
data_Na2YRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59792894
_cell_length_b 6.59792894
_cell_length_c 3.05398161
_cell_angle_alpha 100.88054292
_cell_angle_beta 100.88054292
_cell_angle_gamma 129.58767468
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2YRe
_chemical_formula_sum 'Na2 Y1 Re1'
_cell_volume 91.84264226
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72814124 2.98484120 1.36880546 1
Na Na1 1 0.72814124 -2.98484120 1.36880546 1
Re Re2 1 2.80990362 -0.00000000 0.00000000 1
Y Y3 1 -0.00000000 -0.00000000 0.00000000 1
[/CIF]
| Na2ReY | C2/m | 12 | monoclinic | 2/m | 5,805.434623 | false |
[CIF]
data_Zr2ReSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09954520
_cell_length_b 3.09954520
_cell_length_c 9.37486074
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.69070015
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2ReSn
_chemical_formula_sum 'Zr2 Re1 Sn1'
_cell_volume 83.09493665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 1.71772380 0.00000000 4.71455569 1
Sn Sn1 1 0.00000000 0.00000000 2.52482137 1
Zr Zr2 1 1.71772380 0.00000000 0.03880939 1
Zr Zr3 1 0.00000000 0.00000000 6.78410466 1
[/CIF]
| ReSnZr2 | Cmm2 | 35 | orthorhombic | mm2 | 9,739.32534 | false |
[CIF]
data_LaNiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01894565
_cell_length_b 5.01894565
_cell_length_c 4.47258011
_cell_angle_alpha 111.38712554
_cell_angle_beta 111.38712554
_cell_angle_gamma 44.67454314
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNiPd2
_chemical_formula_sum 'La1 Ni1 Pd2'
_cell_volume 72.79540088
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.76067759 -0.00000000 2.05515672 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 1.09801016 0.00000000 3.20308505 1
Pd Pd3 1 6.42334503 -0.00000000 0.90722838 1
[/CIF]
| LaNiPd2 | C2/m | 12 | monoclinic | 2/m | 9,362.538977 | false |
[CIF]
data_YTi2Be
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70339364
_cell_length_b 5.70339364
_cell_length_c 5.70339364
_cell_angle_alpha 148.09594253
_cell_angle_beta 131.19857887
_cell_angle_gamma 59.49556468
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTi2Be
_chemical_formula_sum 'Y1 Ti2 Be1'
_cell_volume 73.15239346
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 -0.00000000 2.35616159 2.87295576 1
Ti Ti2 1 1.56747757 -0.00000000 2.07883337 1
Y Y3 1 0.00000000 0.00000000 4.95178913 1
[/CIF]
| BeTi2Y | Immm | 71 | orthorhombic | mmm | 4,395.84748 | false |
[CIF]
data_TcIrOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18091899
_cell_length_b 4.18091899
_cell_length_c 4.18091899
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcIrOs
_chemical_formula_sum 'Tc1 Ir1 Os1'
_cell_volume 51.67735303
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.95635617 2.95635617 2.95635617 1
Os Os1 1 4.43453425 4.43453425 4.43453425 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| IrOsTc | F-43m | 216 | cubic | -43m | 15,467.235581 | false |
[CIF]
data_In2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50033710
_cell_length_b 3.23162718
_cell_length_c 13.21128575
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.15977235
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Cu2O5
_chemical_formula_sum 'In8 Cu8 O20'
_cell_volume 412.17306401
_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
Cu Cu0 1 3.99672842 3.11539049 6.69564521 1
Cu Cu1 1 1.30765646 3.11539049 5.45096550 1
Cu Cu2 1 6.49647645 2.60824307 5.42696452 1
Cu Cu3 1 -1.19209157 2.60824307 6.71964619 1
Cu Cu4 1 9.10592862 1.59536699 0.64285694 1
Cu Cu5 1 -3.80154375 1.59536699 11.50375377 1
Cu Cu6 1 1.43154160 0.99397823 11.48769996 1
Cu Cu7 1 3.87284327 0.99397823 0.65891075 1
In In8 1 4.38452100 3.04911460 10.13821454 1
In In9 1 0.91986388 3.04911460 2.00839617 1
In In10 1 6.17459995 2.77321178 2.02563488 1
In In11 1 -0.87021507 2.77321178 10.12097583 1
In In12 1 3.56045958 1.41432160 4.06073780 1
In In13 1 1.74392529 1.41432160 8.08587291 1
In In14 1 6.98206676 1.18358119 8.10421223 1
In In15 1 -1.67768189 1.18358119 4.04239848 1
O O16 1 3.13887824 3.02907748 8.40899061 1
O O17 1 2.16550664 3.02907748 3.73762010 1
O O18 1 4.73991805 3.02081602 4.90274717 1
O O19 1 0.56446682 3.02081602 7.24386354 1
O O20 1 5.25016855 3.04160275 0.00000000 1
O O21 1 5.84461952 2.80797175 7.22859962 1
O O22 1 -0.54023464 2.80797175 4.91801109 1
O O23 1 7.38385746 2.79844814 3.74079012 1
O O24 1 -2.07947258 2.79844814 8.40582059 1
O O25 1 0.00000000 2.76235655 0.00000000 1
O O26 1 3.16635051 1.45215798 10.91543693 1
O O27 1 2.13803437 1.45215798 1.23117378 1
O O28 1 -2.59797611 1.49366383 6.07330535 1
O O29 1 5.78036149 1.39566274 9.80094325 1
O O30 1 -0.47597662 1.39566274 2.34566746 1
O O31 1 2.65219244 1.22661490 6.07330535 1
O O32 1 4.75754240 1.18954041 2.32127634 1
O O33 1 0.54684247 1.18954041 9.82533437 1
O O34 1 7.30263720 1.11166479 1.13746462 1
O O35 1 -1.99825233 1.11166479 11.00914609 1
[/CIF]
| Cu8In8O20 | P2 | 3 | monoclinic | 2 | 7,037.809961 | false |
[CIF]
data_NaTaSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39860919
_cell_length_b 5.39860919
_cell_length_c 3.06843341
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.29620880
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTaSn2
_chemical_formula_sum 'Na1 Ta1 Sn2'
_cell_volume 87.03219680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 1.67489040 2.11683430 1.53421670 1
Sn Sn2 1 1.67489040 -2.11683430 1.53421670 1
Ta Ta3 1 3.34978079 -0.00000000 0.00000000 1
[/CIF]
| NaSn2Ta | Cmmm | 65 | orthorhombic | mmm | 8,420.925196 | false |
[CIF]
data_K2BaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96242968
_cell_length_b 7.96242968
_cell_length_c 4.54277076
_cell_angle_alpha 105.70153724
_cell_angle_beta 105.70153724
_cell_angle_gamma 124.68906708
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2BaSn
_chemical_formula_sum 'K2 Ba1 Sn1'
_cell_volume 192.40016331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.69579141 -0.00000000 0.00000000 1
K K1 1 0.52355739 -3.52637960 1.84535080 1
K K2 1 0.52355739 3.52637960 1.84535080 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaK2Sn | C2/m | 12 | monoclinic | 2/m | 2,884.654257 | false |
[CIF]
data_CrHg2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98607245
_cell_length_b 4.98607245
_cell_length_c 4.98607245
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrHg2Se
_chemical_formula_sum 'Cr1 Hg2 Se1'
_cell_volume 87.65178323
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 3.52568564 3.52568564 3.52568564 1
Hg Hg2 1 1.76284282 1.76284282 1.76284282 1
Se Se3 1 5.28852846 5.28852846 5.28852846 1
[/CIF]
| CrHg2Se | F-43m | 216 | cubic | -43m | 10,081.172913 | false |
[CIF]
data_TiTcMoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40316742
_cell_length_b 4.40316742
_cell_length_c 4.40316742
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiTcMoOs
_chemical_formula_sum 'Ti1 Tc1 Mo1 Os1'
_cell_volume 60.36435965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.67026431 4.67026431 4.67026431 1
Os Os1 1 3.11350954 3.11350954 3.11350954 1
Tc Tc2 1 1.55675477 1.55675477 1.55675477 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| MoOsTcTi | F-43m | 216 | cubic | -43m | 11,910.21179 | false |
[CIF]
data_TcOsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16137412
_cell_length_b 4.16137412
_cell_length_c 4.16137412
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcOsRh
_chemical_formula_sum 'Tc1 Os1 Rh1'
_cell_volume 50.95599523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.47126793 1.47126793 1.47126793 1
Rh Rh1 1 4.41380379 4.41380379 4.41380379 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| OsRhTc | F-43m | 216 | cubic | -43m | 12,775.740238 | false |
[CIF]
data_MgIn2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36311813
_cell_length_b 4.36311813
_cell_length_c 4.27838278
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2Cu
_chemical_formula_sum 'Mg1 In2 Cu1'
_cell_volume 81.44671652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.18155907 2.18155907 0.00000000 1
In In1 1 2.18155907 0.00000000 2.13919139 1
In In2 1 0.00000000 2.18155907 2.13919139 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CuIn2Mg | P4/mmm | 123 | tetragonal | 4/mmm | 6,472.938249 | false |
[CIF]
data_SrHfO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14198268
_cell_length_b 4.14198268
_cell_length_c 4.14198268
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHfO3
_chemical_formula_sum 'Sr1 Hf1 O3'
_cell_volume 71.05993986
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 2.07099134 2.07099134 2.07099134 1
O O1 1 0.00000000 2.07099134 2.07099134 1
O O2 1 2.07099134 0.00000000 2.07099134 1
O O3 1 2.07099134 2.07099134 0.00000000 1
Sr Sr4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HfO3Sr | Pm-3m | 221 | cubic | m-3m | 7,340.126354 | false |
[CIF]
data_FeGe2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91457938
_cell_length_b 4.76382743
_cell_length_c 5.17163160
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeGe2Cl
_chemical_formula_sum 'Fe1 Ge2 Cl1'
_cell_volume 71.80579407
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 1.45728969 0.00000000 2.58581580 1
Ge Ge2 1 1.45728969 2.38191372 0.00000000 1
Ge Ge3 1 0.00000000 2.38191372 2.58581580 1
[/CIF]
| ClFeGe2 | Pmmm | 47 | orthorhombic | mmm | 5,470.96535 | false |
[CIF]
data_AsAuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61571454
_cell_length_b 4.61571454
_cell_length_c 4.61571454
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsAuSe
_chemical_formula_sum 'As1 Au1 Se1'
_cell_volume 69.53473878
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Au Au1 1 3.26380305 3.26380305 3.26380305 1
Se Se2 1 1.63190153 1.63190153 1.63190153 1
[/CIF]
| AsAuSe | F-43m | 216 | cubic | -43m | 8,378.504059 | false |
[CIF]
data_VTc2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75319086
_cell_length_b 2.75319086
_cell_length_c 8.27051272
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.47373387
_symmetry_Int_Tables_number 1
_chemical_formula_structural VTc2Ge
_chemical_formula_sum 'V1 Tc2 Ge1'
_cell_volume 58.33931778
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 1.55003098 0.00000000 2.09975929 1
Tc Tc1 1 0.00000000 0.00000000 0.03235218 1
Tc Tc2 1 1.55003098 0.00000000 6.13359088 1
V V3 1 0.00000000 0.00000000 4.14006674 1
[/CIF]
| GeTc2V | Cmm2 | 35 | orthorhombic | mm2 | 9,147.983676 | false |
[CIF]
data_Mg2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20931273
_cell_length_b 3.20931273
_cell_length_c 7.00029219
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.44787288
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnAg
_chemical_formula_sum 'Mg2 Zn1 Ag1'
_cell_volume 72.07780679
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 3.50014609 1
Mg Mg1 1 2.24047330 0.00000000 5.27941792 1
Mg Mg2 1 2.24047330 0.00000000 1.72087427 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AgMg2Zn | Cmmm | 65 | orthorhombic | mmm | 5,111.201697 | false |
[CIF]
data_BeTeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52704704
_cell_length_b 4.30041579
_cell_length_c 4.19705206
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.09818613
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeTeRh2
_chemical_formula_sum 'Be1 Te1 Rh2'
_cell_volume 63.61723466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.09942934 0.00000000 0.76909594 1
Rh Rh1 1 3.05978691 2.15020789 0.05357007 1
Rh Rh2 1 1.14989426 0.00000000 3.46727368 1
Te Te3 1 1.27801293 2.15020789 2.00141756 1
[/CIF]
| BeRh2Te | Pm | 6 | monoclinic | m | 8,937.940702 | false |
[CIF]
data_SrP2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68636231
_cell_length_b 4.68636231
_cell_length_c 4.68636231
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrP2W
_chemical_formula_sum 'Sr1 P2 W1'
_cell_volume 72.77673828
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.65687928 1.65687929 1.65687929 1
P P1 1 4.97063786 4.97063786 4.97063786 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 3.31375857 3.31375857 3.31375857 1
[/CIF]
| P2SrW | Fm-3m | 225 | cubic | m-3m | 7,607.323876 | false |
[CIF]
data_HfScVGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70261020
_cell_length_b 4.70261020
_cell_length_c 4.70261020
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfScVGa
_chemical_formula_sum 'Hf1 Sc1 V1 Ga1'
_cell_volume 73.53632906
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.66262378 1.66262378 1.66262378 1
Hf Hf1 1 4.98787134 4.98787134 4.98787134 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
V V3 1 3.32524756 3.32524756 3.32524756 1
[/CIF]
| GaHfScV | F-43m | 216 | cubic | -43m | 7,770.428436 | false |
[CIF]
data_BaLaZrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26087906
_cell_length_b 5.26087906
_cell_length_c 5.26087906
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaZrPt
_chemical_formula_sum 'Ba1 La1 Zr1 Pt1'
_cell_volume 102.95796668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.58000489 5.58000489 5.58000489 1
La La1 1 3.72000326 3.72000326 3.72000326 1
Pt Pt2 1 1.86000163 1.86000163 1.86000163 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaLaPtZr | F-43m | 216 | cubic | -43m | 9,072.832896 | false |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.