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_KZnB(H2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87981400
_cell_length_b 6.18539100
_cell_length_c 8.04576080
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.35941086
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZnB(H2Cl)2
_chemical_formula_sum 'K2 Zn2 B2 H8 Cl4'
_cell_volume 335.67509900
_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
K K0 1 3.09654747 1.54634775 2.00181577 1
K K1 1 2.19855053 4.63904325 5.88633623 1
Zn Zn2 1 5.64659035 1.54634775 5.22125458 1
Zn Zn3 1 -0.35149235 4.63904325 2.66689742 1
B B4 1 -0.07322505 1.54634775 7.08563508 1
B B5 1 5.36832305 4.63904325 0.80251692 1
H H6 1 1.13189433 1.54634775 7.08089430 1
H H7 1 4.16320367 4.63904325 0.80725770 1
H H8 1 -0.40185608 0.49084170 6.48995339 1
H H9 1 5.69695408 3.58353720 1.39819861 1
H H10 1 5.69695408 5.69454930 1.39819861 1
H H11 1 -0.40185608 2.60185380 6.48995339 1
H H12 1 0.91669458 1.54634775 0.25645960 1
H H13 1 4.37840342 4.63904325 7.63169240 1
Cl Cl14 1 -0.37095392 1.54634775 3.14320770 1
Cl Cl15 1 5.66605192 4.63904325 4.74494430 1
Cl Cl16 1 3.40386613 1.54634775 5.23944466 1
Cl Cl17 1 1.89123187 4.63904325 2.64870734 1
[/CIF]
| B2Cl4H8K2Zn2 | P2_1/m | 11 | monoclinic | 2/m | 1,882.054794 | false |
[CIF]
data_Be4NbTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48185118
_cell_length_b 4.48185118
_cell_length_c 4.48185118
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be4NbTc
_chemical_formula_sum 'Be4 Nb1 Tc1'
_cell_volume 63.65863126
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.95451887 2.38377585 3.95451887 1
Be Be1 1 2.38377585 3.95451887 3.95451887 1
Be Be2 1 2.38377585 2.38377585 2.38377585 1
Be Be3 1 3.95451887 3.95451887 2.38377585 1
Nb Nb4 1 0.00000000 0.00000000 0.00000000 1
Tc Tc5 1 4.75372104 4.75372104 4.75372104 1
[/CIF]
| Be4NbTc | F-43m | 216 | cubic | -43m | 5,943.775356 | false |
[CIF]
data_Ca2CdCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63760052
_cell_length_b 3.63760052
_cell_length_c 8.12554334
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdCu
_chemical_formula_sum 'Ca2 Cd1 Cu1'
_cell_volume 107.51830704
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 1.81880026 1.81880026 7.56548604 1
Ca Ca1 1 0.00000000 0.00000000 2.48095435 1
Cd Cd2 1 1.81880026 1.81880026 4.49195759 1
Cu Cu3 1 0.00000000 0.00000000 5.77546037 1
[/CIF]
| Ca2CdCu | P4mm | 99 | tetragonal | 4mm | 3,955.518735 | false |
[CIF]
data_InSi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72671784
_cell_length_b 4.52981894
_cell_length_c 4.57906838
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSi2Ge
_chemical_formula_sum 'In1 Si2 Ge1'
_cell_volume 77.30088831
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.86335892 0.00000000 2.28953419 1
In In1 1 0.00000000 2.26490947 2.28953419 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Si Si3 1 1.86335892 2.26490947 0.00000000 1
[/CIF]
| GeInSi2 | Pmmm | 47 | orthorhombic | mmm | 5,233.516472 | false |
[CIF]
data_AlSbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33178790
_cell_length_b 5.33178790
_cell_length_c 5.33178790
_cell_angle_alpha 140.61966553
_cell_angle_beta 132.99226000
_cell_angle_gamma 62.94465603
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSbPd2
_chemical_formula_sum 'Al1 Sb1 Pd2'
_cell_volume 69.48393548
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.96971546 1
Pd Pd1 1 -0.00000000 2.12637572 4.35602864 1
Pd Pd2 1 -0.00000000 0.00000000 2.25808144 1
Sb Sb3 1 -0.00000000 2.12637572 0.05849883 1
[/CIF]
| AlPd2Sb | Imm2 | 44 | orthorhombic | mm2 | 8,641.137932 | false |
[CIF]
data_SiRuPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85378832
_cell_length_b 6.85378832
_cell_length_c 6.85378832
_cell_angle_alpha 153.02284340
_cell_angle_beta 141.26711152
_cell_angle_gamma 47.83570300
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiRuPb2
_chemical_formula_sum 'Si1 Ru1 Pb2'
_cell_volume 91.05614766
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 -0.00000000 2.27277562 6.10720478 1
Pb Pb1 1 -0.00000000 -0.00000000 3.69047795 1
Ru Ru2 1 -0.00000000 2.27277562 0.49457260 1
Si Si3 1 -0.00000000 -0.00000000 8.50345756 1
[/CIF]
| Pb2RuSi | Imm2 | 44 | orthorhombic | mm2 | 9,912.51185 | false |
[CIF]
data_LiCaLa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66532740
_cell_length_b 4.93841740
_cell_length_c 7.49193253
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCaLa2
_chemical_formula_sum 'Li1 Ca1 La2'
_cell_volume 135.61084596
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 1.83266370 2.46920870 5.49555038 1
La La1 1 0.00000000 0.00000000 0.29773929 1
La La2 1 1.83266370 2.46920870 1.77267522 1
Li Li3 1 0.00000000 0.00000000 3.67193398 1
[/CIF]
| CaLa2Li | Pmm2 | 25 | orthorhombic | mm2 | 3,977.504908 | false |
[CIF]
data_BeCuTeC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28596733
_cell_length_b 4.28596733
_cell_length_c 4.28596733
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCuTeC
_chemical_formula_sum 'Be1 Cu1 Te1 C1'
_cell_volume 55.67132653
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
C C1 1 1.51531828 1.51531828 1.51531828 1
Cu Cu2 1 4.54595484 4.54595484 4.54595484 1
Te Te3 1 3.03063656 3.03063656 3.03063656 1
[/CIF]
| CBeCuTe | F-43m | 216 | cubic | -43m | 6,328.47714 | false |
[CIF]
data_Ta2HgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10016691
_cell_length_b 3.72349977
_cell_length_c 6.21171450
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2HgIr
_chemical_formula_sum 'Ta2 Hg1 Ir1'
_cell_volume 71.70474480
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.55008346 1.86174989 3.12143306 1
Ir Ir1 1 0.00000000 0.00000000 4.82179853 1
Ta Ta2 1 1.55008346 1.86174989 6.09387436 1
Ta Ta3 1 0.00000000 0.00000000 1.49218029 1
[/CIF]
| HgIrTa2 | Pmm2 | 25 | orthorhombic | mm2 | 17,477.412689 | false |
[CIF]
data_BaNaPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74338719
_cell_length_b 6.74338719
_cell_length_c 6.74338719
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaPb4
_chemical_formula_sum 'Ba1 Na1 Pb4'
_cell_volume 216.82996110
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 7.15244222 7.15244222 7.15244222 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 5.95873645 5.95873645 3.57785317 1
Pb Pb3 1 5.95873645 3.57785317 5.95873645 1
Pb Pb4 1 3.57785317 5.95873645 5.95873645 1
Pb Pb5 1 3.57785317 3.57785317 3.57785317 1
[/CIF]
| BaNaPb4 | F-43m | 216 | cubic | -43m | 7,574.908138 | false |
[CIF]
data_Mg2MnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.64591755
_cell_length_b 9.64591755
_cell_length_c 9.64591755
_cell_angle_alpha 18.76066931
_cell_angle_beta 18.76066931
_cell_angle_gamma 18.76066931
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2MnHg
_chemical_formula_sum 'Mg2 Mn1 Hg1'
_cell_volume 81.11443512
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 -0.00000000 14.21032364 1
Mg Mg1 1 -0.00000000 0.00000000 21.22172603 1
Mg Mg2 1 0.00000000 -0.00000000 7.19892125 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HgMg2Mn | R-3m | 166 | trigonal | -3m | 6,226.180397 | false |
[CIF]
data_Ag2AuCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53592112
_cell_length_b 3.53592112
_cell_length_c 6.48923612
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2AuCl
_chemical_formula_sum 'Ag2 Au1 Cl1'
_cell_volume 81.13322011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.76796056 1.76796056 0.04378015 1
Ag Ag1 1 0.00000000 0.00000000 1.63404897 1
Au Au2 1 1.76796056 1.76796056 2.90742574 1
Cl Cl3 1 0.00000000 0.00000000 5.14859933 1
[/CIF]
| Ag2AuCl | P4mm | 99 | tetragonal | 4mm | 9,172.327851 | false |
[CIF]
data_InSeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.27928707
_cell_length_b 14.27928707
_cell_length_c 14.27928707
_cell_angle_alpha 97.43533439
_cell_angle_beta 97.43533439
_cell_angle_gamma 137.83251939
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSeI
_chemical_formula_sum 'In16 Se16 I16'
_cell_volume 1823.65964266
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 -0.45512503 2.69600490 0.54466498 1
I I1 1 6.76301021 9.91191998 -0.84516781 1
I I2 1 6.72504010 8.96591997 4.59205202 1
I I3 1 0.49087498 2.65803479 5.98188481 1
I I4 1 8.93017002 6.76301021 0.84516781 1
I I5 1 -6.72504010 9.87617003 4.59205202 1
I I6 1 2.65803479 -0.49087498 4.29154919 1
I I7 1 0.45512503 16.14608510 0.54466498 1
I I8 1 -0.45512503 12.11704990 2.02369352 1
I I9 1 6.76301021 0.49087498 3.41352631 1
I I10 1 -2.69600490 8.96591997 3.11302348 1
I I11 1 9.91191998 2.65803479 1.72319069 1
I I12 1 8.93017002 -2.65803479 1.72319069 1
I I13 1 2.69600490 9.87617003 3.11302348 1
I I14 1 12.07907979 -0.49087498 3.41352631 1
I I15 1 0.45512503 6.72504010 2.02369352 1
In In16 1 13.16160987 -2.81349023 2.53990209 1
In In17 1 2.63263490 5.32294478 1.19662501 1
In In18 1 5.32294478 6.78841010 3.76498351 1
In In19 1 2.81349023 3.74056487 5.10826059 1
In In20 1 6.60755477 5.68048013 -0.02845641 1
In In21 1 4.09810022 2.63263490 -1.37173349 1
In In22 1 6.78841010 4.09810022 6.33334201 1
In In23 1 5.68048013 2.81349023 2.53990209 1
In In24 1 3.74056487 -2.81349023 5.16517341 1
In In25 1 2.63263490 14.74398978 1.37173349 1
In In26 1 -4.09810022 6.78841010 3.94009199 1
In In27 1 12.23453523 3.74056487 2.59681491 1
In In28 1 6.60755477 -3.74056487 2.59681491 1
In In29 1 13.51914522 2.63263490 -1.19662501 1
In In30 1 6.78841010 -5.32294478 6.50845049 1
In In31 1 5.68048013 12.23453523 0.02845641 1
Se Se32 1 3.03549490 6.37905476 5.10912905 1
Se Se33 1 4.66007488 7.03172469 1.20750509 1
Se Se34 1 11.81036531 -4.76097012 3.77586359 1
Se Se35 1 6.37905476 6.38555010 -2.59594645 1
Se Se36 1 3.04199024 3.03549490 2.54077055 1
Se Se37 1 7.03172469 4.76097012 3.77586359 1
Se Se38 1 4.76097012 2.38932031 6.34422209 1
Se Se39 1 6.38555010 3.04199024 -0.02758795 1
Se Se40 1 12.45653990 6.37905476 2.59594645 1
Se Se41 1 4.66007488 -2.38932031 1.36085341 1
Se Se42 1 11.81036531 4.66007488 -1.20750509 1
Se Se43 1 6.37905476 -3.03549490 5.16430495 1
Se Se44 1 3.04199024 12.45653990 0.02758795 1
Se Se45 1 -2.38932031 4.76097012 3.92921191 1
Se Se46 1 14.18201512 2.38932031 1.36085341 1
Se Se47 1 -3.03549490 3.04199024 7.73266345 1
[/CIF]
| I16In16Se16 | I4_1/a | 88 | tetragonal | 4/m | 4,671.975028 | true |
[CIF]
data_KTi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73696426
_cell_length_b 5.73696426
_cell_length_c 5.73696426
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTi
_chemical_formula_sum 'K1 Ti1'
_cell_volume 133.51542258
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 6.08496950 6.08496950 6.08496950 1
[/CIF]
| KTi | F-43m | 216 | cubic | -43m | 1,081.592488 | false |
[CIF]
data_SrV2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58526845
_cell_length_b 4.58526845
_cell_length_c 4.58526845
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrV2Pt
_chemical_formula_sum 'Sr1 V2 Pt1'
_cell_volume 68.16780398
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 3.24227442 3.24227442 3.24227442 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
V V2 1 4.86341162 4.86341162 4.86341162 1
V V3 1 1.62113721 1.62113721 1.62113721 1
[/CIF]
| PtSrV2 | Fm-3m | 225 | cubic | m-3m | 9,368.377749 | false |
[CIF]
data_NaSb2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27545691
_cell_length_b 4.27545691
_cell_length_c 8.51250151
_cell_angle_alpha 103.36485724
_cell_angle_beta 103.36485724
_cell_angle_gamma 60.14233760
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSb2Br
_chemical_formula_sum 'Na1 Sb2 Br1'
_cell_volume 130.04736394
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 2.57485081 -0.00000000 3.73665913 1
Na Na1 1 5.04232957 -0.00000000 2.42606751 1
Sb Sb2 1 5.06108392 0.00000000 7.96595856 1
Sb Sb3 1 0.13744707 -0.00000000 6.37938265 1
[/CIF]
| BrNaSb2 | Cm | 8 | monoclinic | m | 4,423.262261 | false |
[CIF]
data_ScReBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.18479317
_cell_length_b 10.18479317
_cell_length_c 10.18479317
_cell_angle_alpha 18.64843555
_cell_angle_beta 18.64843555
_cell_angle_gamma 18.64843555
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScReBr2
_chemical_formula_sum 'Sc1 Re1 Br2'
_cell_volume 94.37412375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8.13134357 1
Br Br1 1 0.00000000 0.00000000 21.88355573 1
Re Re2 1 0.00000000 0.00000000 15.00744965 1
Sc Sc3 1 -0.00000000 -0.00000000 -0.00000000 1
[/CIF]
| Br2ReSc | R-3m | 166 | trigonal | -3m | 6,879.242394 | false |
[CIF]
data_LaMnNb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74279768
_cell_length_b 4.74279768
_cell_length_c 4.74279768
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMnNb2
_chemical_formula_sum 'La1 Mn1 Nb2'
_cell_volume 75.43776237
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 1.67683220 1.67683220 1.67683220 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Nb Nb2 1 5.03049660 5.03049660 5.03049660 1
Nb Nb3 1 3.35366440 3.35366440 3.35366440 1
[/CIF]
| LaMnNb2 | F-43m | 216 | cubic | -43m | 8,357.009231 | false |
[CIF]
data_Ag2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72415580
_cell_length_b 5.72415580
_cell_length_c 7.23027743
_cell_angle_alpha 104.64414692
_cell_angle_beta 104.64414692
_cell_angle_gamma 32.62853923
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2Sn
_chemical_formula_sum 'Ag4 Sn2'
_cell_volume 123.22635868
_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 1.92067494 0.00000000 0.97752772 1
Ag Ag1 1 7.16206414 -0.00000000 5.99738238 1
Ag Ag2 1 0.60320685 -0.00000000 3.67396624 1
Ag Ag3 1 8.47953222 -0.00000000 3.30094386 1
Sn Sn4 1 4.27416085 -0.00000000 5.51335724 1
Sn Sn5 1 4.80857823 0.00000000 1.46155287 1
[/CIF]
| Ag4Sn2 | C2/m | 12 | monoclinic | 2/m | 9,013.677249 | false |
[CIF]
data_Hf2ReGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88546480
_cell_length_b 4.88546480
_cell_length_c 4.88546480
_cell_angle_alpha 127.03834699
_cell_angle_beta 127.03834699
_cell_angle_gamma 78.18813233
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2ReGe
_chemical_formula_sum 'Hf2 Re1 Ge1'
_cell_volume 71.97365257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 2.17842048 -0.00000000 1.89583324 1
Hf Hf2 1 -0.00000000 2.17842048 1.89583324 1
Re Re3 1 0.00000000 -0.00000000 3.79166648 1
[/CIF]
| GeHf2Re | I4/mmm | 139 | tetragonal | 4/mmm | 14,208.043572 | false |
[CIF]
data_KNbIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96524183
_cell_length_b 4.96524183
_cell_length_c 2.94227134
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNbIr2
_chemical_formula_sum 'K1 Nb1 Ir2'
_cell_volume 72.53765847
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.48262092 0.00000000 1.47113567 1
Ir Ir1 1 0.00000000 2.48262092 1.47113567 1
K K2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 2.48262092 2.48262092 0.00000000 1
[/CIF]
| Ir2KNb | P4/mmm | 123 | tetragonal | 4/mmm | 11,822.36402 | false |
[CIF]
data_CaZrRePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76535973
_cell_length_b 4.76535973
_cell_length_c 4.76535973
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZrRePt
_chemical_formula_sum 'Ca1 Zr1 Re1 Pt1'
_cell_volume 76.51949120
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 1.68480909 1.68480909 1.68480909 1
Re Re2 1 5.05442727 5.05442727 5.05442727 1
Zr Zr3 1 3.36961818 3.36961818 3.36961818 1
[/CIF]
| CaPtReZr | F-43m | 216 | cubic | -43m | 11,123.710945 | false |
[CIF]
data_KCu2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62766470
_cell_length_b 4.62766470
_cell_length_c 4.62766470
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCu2Ru
_chemical_formula_sum 'K1 Cu2 Ru1'
_cell_volume 70.07621802
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.63612654 1.63612654 1.63612655 1
Cu Cu1 1 4.90837964 4.90837964 4.90837964 1
K K2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 3.27225309 3.27225309 3.27225309 1
[/CIF]
| Cu2KRu | Fm-3m | 225 | cubic | m-3m | 6,333.049666 | false |
[CIF]
data_Fe3Co4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17548456
_cell_length_b 6.17548456
_cell_length_c 6.17548456
_cell_angle_alpha 37.88131900
_cell_angle_beta 37.88131900
_cell_angle_gamma 37.88131900
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Co4
_chemical_formula_sum 'Fe3 Co4'
_cell_volume 79.68917114
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 -0.00000000 0.01977039 1
Co Co1 1 0.00000000 -0.00000000 12.23492644 1
Co Co2 1 0.00000000 0.00000000 7.37279934 1
Co Co3 1 0.00000000 0.00000000 14.71064044 1
Fe Fe4 1 0.00000000 0.00000000 2.44268858 1
Fe Fe5 1 0.00000000 0.00000000 9.81594102 1
Fe Fe6 1 -0.00000000 -0.00000000 4.93111349 1
[/CIF]
| Co4Fe3 | R3m | 160 | trigonal | 3m | 8,403.173142 | false |
[CIF]
data_TcGeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90330081
_cell_length_b 2.90330081
_cell_length_c 6.86404642
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcGeRh2
_chemical_formula_sum 'Tc1 Ge1 Rh2'
_cell_volume 57.85811527
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 5.20183288 1
Rh Rh1 1 1.45165041 1.45165041 6.63771472 1
Rh Rh2 1 0.00000000 0.00000000 1.83032605 1
Tc Tc3 1 1.45165041 1.45165041 3.49024247 1
[/CIF]
| GeRh2Tc | P4mm | 99 | tetragonal | 4mm | 10,830.224415 | false |
[CIF]
data_LaMgW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77886318
_cell_length_b 5.77886318
_cell_length_c 5.77886318
_cell_angle_alpha 149.86057017
_cell_angle_beta 134.71130456
_cell_angle_gamma 55.36537934
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgW
_chemical_formula_sum 'La1 Mg1 W1'
_cell_volume 68.42705060
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 10.17636511 1
Mg Mg1 1 0.00000000 -0.00000000 7.07025374 1
W W2 1 -0.00000000 -0.00000000 3.22290093 1
[/CIF]
| LaMgW | Imm2 | 44 | orthorhombic | mm2 | 8,421.974328 | false |
[CIF]
data_MnB3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92409046
_cell_length_b 3.92409046
_cell_length_c 10.62150340
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnB3Br
_chemical_formula_sum 'Mn2 B6 Br2'
_cell_volume 141.64284603
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.99007168 0.57161815 2.65537585 1
B B1 1 2.93401877 0.57161815 2.65537585 1
B B2 1 1.96204523 2.25512572 2.65537585 1
B B3 1 0.97197354 2.82674387 7.96612755 1
B B4 1 -0.97197354 2.82674387 7.96612755 1
B B5 1 -0.00000000 1.14323631 7.96612755 1
Br Br6 1 0.00000000 0.00000000 0.00000000 1
Br Br7 1 0.00000000 0.00000000 5.31075170 1
Mn Mn8 1 1.96204523 1.13278734 7.96612755 1
Mn Mn9 1 -0.00000000 2.26557468 2.65537585 1
[/CIF]
| B6Br2Mn2 | P6_3/mmc | 194 | hexagonal | 6/mmm | 3,922.072381 | false |
[CIF]
data_ReSb2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76370885
_cell_length_b 4.76370885
_cell_length_c 4.76370885
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReSb2P
_chemical_formula_sum 'Re1 Sb2 P1'
_cell_volume 76.43999191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.00000000 -0.00000000 0.00000000 1
Re Re1 1 1.68422541 1.68422541 1.68422542 1
Sb Sb2 1 3.36845083 3.36845083 3.36845083 1
Sb Sb3 1 5.05267624 5.05267624 5.05267624 1
[/CIF]
| PReSb2 | F-43m | 216 | cubic | -43m | 10,008.00228 | false |
[CIF]
data_ReGeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66450240
_cell_length_b 6.66450240
_cell_length_c 6.66450240
_cell_angle_alpha 152.43787508
_cell_angle_beta 142.83526278
_cell_angle_gamma 46.88919059
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReGeSe2
_chemical_formula_sum 'Re1 Ge1 Se2'
_cell_volume 82.46046338
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1
Re Re1 1 0.00000000 0.00000000 6.11431596 1
Se Se2 1 1.58756753 -0.00000000 4.06923967 1
Se Se3 1 -0.00000000 2.12376126 2.04507629 1
[/CIF]
| GeReSe2 | Immm | 71 | orthorhombic | mmm | 8,392.602427 | false |
[CIF]
data_Mn2SiP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.16126327
_cell_length_b 6.62295011
_cell_length_c 5.00782259
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2SiP4
_chemical_formula_sum 'Mn8 Si4 P16'
_cell_volume 403.34725787
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 6.08063163 0.00000000 2.50391129 1
Mn Mn2 1 0.00000000 3.31147506 0.00000000 1
Mn Mn3 1 6.08063163 3.31147506 2.50391129 1
Mn Mn4 1 9.09270596 4.96721258 2.53232373 1
Mn Mn5 1 9.14918895 1.65573753 0.02841243 1
Mn Mn6 1 3.06855731 1.65573753 2.47549886 1
Mn Mn7 1 3.01207432 4.96721258 4.97941016 1
P P8 1 7.08292221 4.96721258 3.79868613 1
P P9 1 11.15897269 1.65573753 1.29477483 1
P P10 1 5.07834106 1.65573753 1.20913646 1
P P11 1 1.00229058 4.96721258 3.71304776 1
P P12 1 4.57687477 4.96721258 1.59885824 1
P P13 1 1.50375686 1.65573753 4.10276953 1
P P14 1 7.58438850 1.65573753 3.40896435 1
P P15 1 10.65750641 4.96721258 0.90505306 1
P P16 1 8.28503147 0.27250353 1.60459440 1
P P17 1 9.95686344 6.35044658 4.10850569 1
P P18 1 3.87623180 3.58397859 3.40322819 1
P P19 1 2.20439983 3.03897152 0.89931690 1
P P20 1 3.87623180 6.35044658 3.40322819 1
P P21 1 2.20439983 0.27250353 0.89931690 1
P P22 1 8.28503147 3.03897152 1.60459440 1
P P23 1 9.95686344 3.58397859 4.10850569 1
Si Si24 1 7.04475141 4.96721258 1.01713194 1
Si Si25 1 11.19714349 1.65573753 3.52104323 1
Si Si26 1 5.11651186 1.65573753 3.99069065 1
Si Si27 1 0.96411978 4.96721258 1.48677936 1
[/CIF]
| Mn8P16Si4 | Pnma | 62 | orthorhombic | mmm | 4,312.147102 | false |
[CIF]
data_LaZrVCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81444451
_cell_length_b 4.81444451
_cell_length_c 4.81444451
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZrVCu
_chemical_formula_sum 'La1 Zr1 V1 Cu1'
_cell_volume 78.90845833
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 5.10648954 5.10648954 5.10648954 1
La La1 1 3.40432636 3.40432636 3.40432636 1
V V2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 1.70216318 1.70216318 1.70216318 1
[/CIF]
| CuLaVZr | F-43m | 216 | cubic | -43m | 7,252.073527 | false |
[CIF]
data_Li2YRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.78314392
_cell_length_b 5.04793431
_cell_length_c 5.33557007
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.80539100
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2YRe
_chemical_formula_sum 'Li2 Y1 Re1'
_cell_volume 74.26560493
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 1.86214537 2.52396715 1.57211741 1
Li Li1 1 0.19638123 2.52396715 3.71401896 1
Re Re2 1 1.02926330 0.00000000 2.64306819 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Li2ReY | P2/m | 10 | monoclinic | 2/m | 6,461.769738 | false |
[CIF]
data_TiTlBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92593133
_cell_length_b 4.92593133
_cell_length_c 4.92593133
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiTlBr
_chemical_formula_sum 'Ti1 Tl1 Br1'
_cell_volume 84.51816571
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.22473917 5.22473918 5.22473918 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 1.74157973 1.74157973 1.74157972 1
[/CIF]
| BrTiTl | F-43m | 216 | cubic | -43m | 6,525.877445 | false |
[CIF]
data_Nb4TcBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41618251
_cell_length_b 5.41618251
_cell_length_c 5.41618251
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4TcBr
_chemical_formula_sum 'Nb4 Tc1 Br1'
_cell_volume 112.34787777
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 4.78064442 4.78064442 2.87899434 1
Nb Nb2 1 4.78064442 2.87899434 4.78064442 1
Nb Nb3 1 2.87899434 4.78064442 4.78064442 1
Nb Nb4 1 2.87899434 2.87899434 2.87899434 1
Tc Tc5 1 5.74472907 5.74472907 5.74472907 1
[/CIF]
| BrNb4Tc | F-43m | 216 | cubic | -43m | 8,135.623341 | false |
[CIF]
data_Ni2SbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00759187
_cell_length_b 3.00759187
_cell_length_c 6.29900329
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 93.92354595
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2SbRu
_chemical_formula_sum 'Ni2 Sb1 Ru1'
_cell_volume 56.84477658
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 2.05263982 0.00000000 4.79310379 1
Ni Ni1 1 2.05263982 0.00000000 1.50589950 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 3.14950165 1
[/CIF]
| Ni2RuSb | Cmmm | 65 | orthorhombic | mmm | 9,938.350038 | false |
[CIF]
data_AlTlB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24881405
_cell_length_b 6.24881405
_cell_length_c 6.24881405
_cell_angle_alpha 151.37202780
_cell_angle_beta 151.37202780
_cell_angle_gamma 40.93106729
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTlB
_chemical_formula_sum 'Al1 Tl1 B1'
_cell_volume 55.89330997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 10.52264827 1
B B1 1 0.00000000 -0.00000000 5.23472587 1
Tl Tl2 1 0.00000000 0.00000000 7.66024866 1
[/CIF]
| AlBTl | I4mm | 107 | tetragonal | 4mm | 7,194.822443 | false |
[CIF]
data_MgSc2Mn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34171523
_cell_length_b 9.34171523
_cell_length_c 9.34171523
_cell_angle_alpha 19.63266125
_cell_angle_beta 19.63266125
_cell_angle_gamma 19.63266125
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc2Mn
_chemical_formula_sum 'Mg1 Sc2 Mn1'
_cell_volume 80.47981423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.00000000 13.73835441 1
Sc Sc2 1 0.00000000 0.00000000 21.07432189 1
Sc Sc3 1 -0.00000000 -0.00000000 6.40238694 1
[/CIF]
| MgMnSc2 | R-3m | 166 | trigonal | -3m | 3,490.170438 | false |
[CIF]
data_ThInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70817132
_cell_length_b 4.70817132
_cell_length_c 4.70817132
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThInNi2
_chemical_formula_sum 'Th1 In1 Ni2'
_cell_volume 73.79752120
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 4.99376980 4.99376980 4.99376980 1
Ni Ni2 1 1.66458993 1.66458993 1.66458993 1
Th Th3 1 3.32917987 3.32917987 3.32917987 1
[/CIF]
| InNi2Th | Fm-3m | 225 | cubic | m-3m | 10,446.060964 | false |
[CIF]
data_LuF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84402400
_cell_length_b 4.84402400
_cell_length_c 3.81516000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuF2
_chemical_formula_sum 'Lu2 F4'
_cell_volume 89.52108321
_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
F F0 1 1.53440598 1.53440598 0.00000000 1
F F1 1 3.30961802 3.30961802 0.00000000 1
F F2 1 3.95641798 0.88760602 1.90758000 1
F F3 1 0.88760602 3.95641798 1.90758000 1
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1
Lu Lu5 1 2.42201200 2.42201200 1.90758000 1
[/CIF]
| F4Lu2 | P4_2/mnm | 136 | tetragonal | 4/mmm | 7,900.583316 | false |
[CIF]
data_K4BiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89551559
_cell_length_b 6.89551559
_cell_length_c 6.89551559
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4BiW
_chemical_formula_sum 'K4 Bi1 W1'
_cell_volume 231.83832763
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 2.43793292 2.43793292 2.43793292 1
K K1 1 3.65875617 3.65875617 6.09297549 1
K K2 1 3.65875617 6.09297549 3.65875617 1
K K3 1 6.09297549 3.65875617 3.65875617 1
K K4 1 6.09297549 6.09297549 6.09297549 1
W W5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BiK4W | F-43m | 216 | cubic | -43m | 3,933.73541 | false |
[CIF]
data_NaSiPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41649573
_cell_length_b 3.41649573
_cell_length_c 9.23604780
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSiPb2
_chemical_formula_sum 'Na1 Si1 Pb2'
_cell_volume 107.80724217
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.61843031 1
Pb Pb1 1 1.70824786 1.70824786 9.18755153 1
Pb Pb2 1 0.00000000 0.00000000 2.67538094 1
Si Si3 1 1.70824786 1.70824786 4.60875673 1
[/CIF]
| NaPb2Si | P4mm | 99 | tetragonal | 4mm | 7,169.646989 | false |
[CIF]
data_LaTiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95739173
_cell_length_b 4.95739173
_cell_length_c 4.95739173
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTiGe2
_chemical_formula_sum 'La1 Ti1 Ge2'
_cell_volume 86.14790417
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.25810796 5.25810796 5.25810797 1
Ge Ge1 1 3.50540531 3.50540531 3.50540531 1
La La2 1 1.75270265 1.75270265 1.75270265 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ge2LaTi | F-43m | 216 | cubic | -43m | 6,400.458652 | false |
[CIF]
data_ZrTiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52030180
_cell_length_b 7.31230000
_cell_length_c 2.89488426
_cell_angle_alpha 82.81504092
_cell_angle_beta 74.73230701
_cell_angle_gamma 22.45265208
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTiW
_chemical_formula_sum 'Zr1 Ti1 W1'
_cell_volume 55.54733764
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.62713660 2.39432273 14.06780284 1
W W1 1 1.62713660 2.39432273 4.84911590 1
Zr Zr2 1 1.62713660 2.39432273 9.59894570 1
[/CIF]
| TiWZr | Fmm2 | 42 | orthorhombic | mm2 | 9,653.739749 | false |
[CIF]
data_BaScBe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50600287
_cell_length_b 3.50600287
_cell_length_c 7.22201082
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaScBe2
_chemical_formula_sum 'Ba1 Sc1 Be2'
_cell_volume 88.77336208
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 3.61100541 1
Be Be1 1 1.75300143 1.75300143 6.06978449 1
Be Be2 1 1.75300143 1.75300143 1.15222633 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaBe2Sc | P4/mmm | 123 | tetragonal | 4/mmm | 3,746.846241 | false |
[CIF]
data_Li3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19252661
_cell_length_b 11.19252661
_cell_length_c 11.19252661
_cell_angle_alpha 160.22402812
_cell_angle_beta 160.22402812
_cell_angle_gamma 28.10989787
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cl
_chemical_formula_sum 'Li6 Cl2'
_cell_volume 160.43496877
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 12.56942006 1
Cl Cl1 1 -0.00000000 0.00000000 9.14549780 1
Li Li2 1 0.00000000 1.92200903 -0.00000000 1
Li Li3 1 1.92200903 0.00000000 -0.00000000 1
Li Li4 1 1.92200903 0.00000000 5.42872947 1
Li Li5 1 -0.00000000 1.92200903 5.42872947 1
Li Li6 1 -0.00000000 -0.00000000 19.02292297 1
Li Li7 1 -0.00000000 0.00000000 2.69199489 1
[/CIF]
| Cl2Li6 | I4/mmm | 139 | tetragonal | 4/mmm | 1,164.939255 | false |
[CIF]
data_Hf2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88155489
_cell_length_b 4.88155489
_cell_length_c 3.45336193
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2AgHg
_chemical_formula_sum 'Hf2 Ag1 Hg1'
_cell_volume 82.29215797
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hf Hf1 1 0.00000000 2.44077744 1.72668096 1
Hf Hf2 1 2.44077744 0.00000000 1.72668096 1
Hg Hg3 1 2.44077744 2.44077744 0.00000000 1
[/CIF]
| AgHf2Hg | P4/mmm | 123 | tetragonal | 4/mmm | 13,427.599358 | false |
[CIF]
data_Na2LaTa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77612388
_cell_length_b 6.77612388
_cell_length_c 2.94249812
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 127.38774307
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LaTa
_chemical_formula_sum 'Na2 La1 Ta1'
_cell_volume 107.34877984
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 -0.00000000 0.00000000 1
Na Na1 1 1.50147751 3.03719097 1.47124906 1
Na Na2 1 1.50147751 -3.03719097 1.47124906 1
Ta Ta3 1 3.00295502 -0.00000000 0.00000000 1
[/CIF]
| LaNa2Ta | Cmmm | 65 | orthorhombic | mmm | 5,658.935334 | false |
[CIF]
data_HfBAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24587733
_cell_length_b 3.24587733
_cell_length_c 5.41497468
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBAs2
_chemical_formula_sum 'Hf1 B1 As2'
_cell_volume 57.05065509
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.62293867 1.62293867 4.13137767 1
As As1 1 1.62293867 1.62293867 1.28359701 1
B B2 1 0.00000000 0.00000000 0.00000000 1
Hf Hf3 1 0.00000000 0.00000000 2.70748734 1
[/CIF]
| As2BHf | P4/mmm | 123 | tetragonal | 4/mmm | 9,871.266025 | false |
[CIF]
data_HfZnOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27328758
_cell_length_b 3.27328758
_cell_length_c 5.94726191
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZnOs2
_chemical_formula_sum 'Hf1 Zn1 Os2'
_cell_volume 63.72141189
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 1.63664379 1.63664379 4.47082310 1
Os Os1 1 0.00000000 0.00000000 5.91847205 1
Os Os2 1 1.63664379 1.63664379 1.65894113 1
Zn Zn3 1 0.00000000 0.00000000 2.81991850 1
[/CIF]
| HfOs2Zn | P4mm | 99 | tetragonal | 4mm | 16,269.638804 | false |
[CIF]
data_CuRe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70376274
_cell_length_b 2.70376274
_cell_length_c 7.78553092
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuRe2Ir
_chemical_formula_sum 'Cu1 Re2 Ir1'
_cell_volume 56.91482325
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
Ir Ir1 1 0.00000000 0.00000000 3.89276546 1
Re Re2 1 1.35188137 1.35188137 5.87349795 1
Re Re3 1 1.35188137 1.35188137 1.91203297 1
[/CIF]
| CuIrRe2 | P4/mmm | 123 | tetragonal | 4/mmm | 18,327.60588 | false |
[CIF]
data_Hf2TiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69600005
_cell_length_b 3.69600005
_cell_length_c 6.35290328
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2TiBi
_chemical_formula_sum 'Hf2 Ti1 Bi1'
_cell_volume 86.78330396
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.17645164 1
Hf Hf1 1 1.84800003 1.84800003 4.83331582 1
Hf Hf2 1 1.84800003 1.84800003 1.51958746 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BiHf2Ti | P4/mmm | 123 | tetragonal | 4/mmm | 11,745.16677 | false |
[CIF]
data_GaHg2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04008381
_cell_length_b 4.04008381
_cell_length_c 5.63249522
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaHg2As
_chemical_formula_sum 'Ga1 Hg2 As1'
_cell_volume 91.93514826
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.81624761 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 2.02004190 2.02004190 1.41005941 1
Hg Hg3 1 2.02004190 2.02004190 4.22243581 1
[/CIF]
| AsGaHg2 | P4/mmm | 123 | tetragonal | 4/mmm | 9,858.722033 | false |
[CIF]
data_Ti2SiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14393522
_cell_length_b 3.76666834
_cell_length_c 6.12608653
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.91017550
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2SiSb
_chemical_formula_sum 'Ti2 Si1 Sb1'
_cell_volume 70.41860313
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 -0.73635693 0.00000000 2.97321585 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 1.12777390 1.88333417 1.32930655 1
Ti Ti3 1 0.54344746 1.88333417 4.61712515 1
[/CIF]
| SbSiTi2 | P2/m | 10 | monoclinic | 2/m | 5,791.003166 | false |
[CIF]
data_BOsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02345206
_cell_length_b 5.02345206
_cell_length_c 5.02345206
_cell_angle_alpha 148.43581970
_cell_angle_beta 148.43581970
_cell_angle_gamma 45.24241801
_symmetry_Int_Tables_number 1
_chemical_formula_structural BOsRh
_chemical_formula_sum 'B1 Os1 Rh1'
_cell_volume 34.62363297
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 9.16808028 1
Os Os1 1 0.00000000 -0.00000000 3.37783328 1
Rh Rh2 1 0.00000000 0.00000000 6.00203583 1
[/CIF]
| BOsRh | I4mm | 107 | tetragonal | 4mm | 14,577.183099 | false |
[CIF]
data_Na2GaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82212838
_cell_length_b 4.82212838
_cell_length_c 4.82212838
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2GaNi
_chemical_formula_sum 'Na2 Ga1 Ni1'
_cell_volume 79.28687639
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 3.40975968 3.40975968 3.40975968 1
Na Na1 1 5.11463952 5.11463952 5.11463952 1
Na Na2 1 1.70487984 1.70487984 1.70487984 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| GaNa2Ni | Fm-3m | 225 | cubic | m-3m | 3,652.448958 | false |
[CIF]
data_Mn2CdW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95592071
_cell_length_b 2.95592071
_cell_length_c 7.05185401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CdW
_chemical_formula_sum 'Mn2 Cd1 W1'
_cell_volume 61.61534342
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 5.36746847 1
Mn Mn1 1 1.47796036 1.47796036 0.27823647 1
Mn Mn2 1 0.00000000 0.00000000 1.76833779 1
W W3 1 1.47796036 1.47796036 3.16373828 1
[/CIF]
| CdMn2W | P4mm | 99 | tetragonal | 4mm | 10,945.161733 | false |
[CIF]
data_BaLiNbCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43036928
_cell_length_b 5.43036928
_cell_length_c 5.43036928
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLiNbCd
_chemical_formula_sum 'Ba1 Li1 Nb1 Cd1'
_cell_volume 113.23302064
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.83985094 3.83985094 3.83985094 1
Cd Cd1 1 1.91992547 1.91992547 1.91992547 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 5.75977641 5.75977641 5.75977641 1
[/CIF]
| BaCdLiNb | F-43m | 216 | cubic | -43m | 5,126.598031 | false |
[CIF]
data_InPtWAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63786599
_cell_length_b 4.63786599
_cell_length_c 4.63786599
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPtWAu
_chemical_formula_sum 'In1 Pt1 W1 Au1'
_cell_volume 70.54067132
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 1.63973325 1.63973324 1.63973324 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 3.27946649 3.27946649 3.27946649 1
W W3 1 4.91919974 4.91919974 4.91919974 1
[/CIF]
| AuInPtW | F-43m | 216 | cubic | -43m | 16,259.393922 | false |
[CIF]
data_La2U2Se9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81268500
_cell_length_b 5.61061300
_cell_length_c 10.54594800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2U2Se9
_chemical_formula_sum 'La4 U4 Se18'
_cell_volume 639.77827754
_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 8.10951375 2.80530650 5.54909291 1
La La1 1 2.70317125 2.80530650 9.79667300 1
La La2 1 8.10951375 2.80530650 0.74927500 1
La La3 1 2.70317125 2.80530650 4.99685509 1
Se Se4 1 1.34163882 0.00000000 5.27553292 1
Se Se5 1 4.06470368 0.00000000 5.27553292 1
Se Se6 1 0.53870873 2.80530650 7.28747296 1
Se Se7 1 4.86763377 2.80530650 7.28747296 1
Se Se8 1 8.10951375 1.39485646 8.29473301 1
Se Se9 1 8.10951375 4.21575654 8.29473301 1
Se Se10 1 2.70317125 0.00000000 8.57897299 1
Se Se11 1 5.40634250 1.39617647 0.00000000 1
Se Se12 1 0.00000000 1.39617647 0.00000000 1
Se Se13 1 5.40634250 4.21443653 0.00000000 1
Se Se14 1 0.00000000 4.21443653 0.00000000 1
Se Se15 1 8.10951375 0.00000000 1.96697501 1
Se Se16 1 2.70317125 1.39485646 2.25121499 1
Se Se17 1 2.70317125 4.21575654 2.25121499 1
Se Se18 1 5.94505123 2.80530650 3.25847504 1
Se Se19 1 10.27397627 2.80530650 3.25847504 1
Se Se20 1 6.74798132 0.00000000 5.27041508 1
Se Se21 1 9.47104618 0.00000000 5.27041508 1
U U22 1 5.49689376 0.00000000 7.93177301 1
U U23 1 10.72213374 0.00000000 7.93177301 1
U U24 1 0.09055126 0.00000000 2.61417499 1
U U25 1 5.31579124 0.00000000 2.61417499 1
[/CIF]
| La4Se18U4 | Pmma | 51 | orthorhombic | mmm | 7,602.24001 | false |
[CIF]
data_ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97574108
_cell_length_b 4.97574108
_cell_length_c 3.25593400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReO3
_chemical_formula_sum 'Re2 O6'
_cell_volume 69.81066426
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O O0 1 -0.00000000 1.59837098 2.44195050 1
O O1 1 1.10364066 3.50993268 2.44195050 1
O O2 1 -1.10364066 3.50993268 2.44195050 1
O O3 1 2.48787054 2.71074719 0.81398350 1
O O4 1 1.38422988 0.79918549 0.81398350 1
O O5 1 3.59151120 0.79918549 0.81398350 1
Re Re6 1 -0.00000000 2.87274545 0.81398350 1
Re Re7 1 2.48787054 1.43637273 2.44195050 1
[/CIF]
| O6Re2 | P6_3/mmc | 194 | hexagonal | 6/mmm | 11,141.762087 | false |
[CIF]
data_GdPa2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17739794
_cell_length_b 5.17739794
_cell_length_c 5.17739794
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdPa2Ge
_chemical_formula_sum 'Gd1 Pa2 Ge1'
_cell_volume 98.13403174
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 3.66097319 3.66097319 3.66097319 1
Ge Ge1 1 0.00000000 0.00000000 0.00000000 1
Pa Pa2 1 5.49145979 5.49145979 5.49145979 1
Pa Pa3 1 1.83048660 1.83048660 1.83048660 1
[/CIF]
| GdGePa2 | Fm-3m | 225 | cubic | m-3m | 11,708.77742 | false |
[CIF]
data_Li2HgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63620499
_cell_length_b 4.63620499
_cell_length_c 3.91658343
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HgBi
_chemical_formula_sum 'Li2 Hg1 Bi1'
_cell_volume 84.18459799
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 2.31810250 2.31810250 0.00000000 1
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
Li Li2 1 0.00000000 2.31810250 1.95829172 1
Li Li3 1 2.31810250 0.00000000 1.95829172 1
[/CIF]
| BiHgLi2 | P4/mmm | 123 | tetragonal | 4/mmm | 8,352.587882 | false |
[CIF]
data_BaNbTcNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68269265
_cell_length_b 4.68269265
_cell_length_c 4.68269265
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNbTcNi
_chemical_formula_sum 'Ba1 Nb1 Tc1 Ni1'
_cell_volume 72.60590855
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.31116373 3.31116373 3.31116373 1
Nb Nb1 1 1.65558187 1.65558187 1.65558187 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Tc Tc3 1 4.96674560 4.96674560 4.96674560 1
[/CIF]
| BaNbNiTc | F-43m | 216 | cubic | -43m | 8,869.964269 | false |
[CIF]
data_La2TiIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63861268
_cell_length_b 6.63861268
_cell_length_c 6.63861268
_cell_angle_alpha 148.41586489
_cell_angle_beta 131.19020793
_cell_angle_gamma 59.30733402
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2TiIn
_chemical_formula_sum 'La2 Ti1 In1'
_cell_volume 114.35968430
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 -0.00000000 2.74295691 2.52064398 1
La La1 1 0.00000000 0.00000000 11.33073180 1
La La2 1 1.80667871 -0.00000000 3.16093108 1
Ti Ti3 1 0.00000000 0.00000000 6.06435762 1
[/CIF]
| InLa2Ti | Imm2 | 44 | orthorhombic | mm2 | 6,396.141451 | false |
[CIF]
data_YZrBeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64322745
_cell_length_b 4.64322745
_cell_length_c 4.64322745
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZrBeCo
_chemical_formula_sum 'Y1 Zr1 Be1 Co1'
_cell_volume 70.78559359
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 3.28325762 3.28325762 3.28325762 1
Y Y2 1 1.64162881 1.64162881 1.64162881 1
Zr Zr3 1 4.92488643 4.92488643 4.92488643 1
[/CIF]
| BeCoYZr | F-43m | 216 | cubic | -43m | 5,819.52605 | false |
[CIF]
data_Ba2MgCu3F14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27953146
_cell_length_b 7.41343068
_cell_length_c 14.58495129
_cell_angle_alpha 91.43154942
_cell_angle_beta 90.24215727
_cell_angle_gamma 110.40267143
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2MgCu3F14
_chemical_formula_sum 'Ba4 Mg2 Cu6 F28'
_cell_volume 534.81720881
_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 2.25237460 2.36711953 9.07371367 1
Ba Ba1 1 3.01518567 2.57783526 1.77760988 1
Ba Ba2 1 0.38107592 4.16954793 5.50529583 1
Ba Ba3 1 -0.38173516 3.95883220 12.80139962 1
Mg Mg4 1 4.85133157 -0.30424287 10.92666919 1
Mg Mg5 1 -2.21788106 6.84091033 3.65234031 1
Cu Cu6 1 2.50361218 1.24495777 12.70827517 1
Cu Cu7 1 0.12983833 5.29170969 1.87073432 1
Cu Cu8 1 2.71499708 1.47695051 5.41643705 1
Cu Cu9 1 -0.08154656 5.05971696 9.16257244 1
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1
Cu Cu11 1 -0.03082113 -0.20584355 7.28950475 1
F F12 1 -0.50420159 6.69566745 4.92918396 1
F F13 1 1.19994091 1.65627271 6.62931442 1
F F14 1 1.43350961 4.88039475 7.94969508 1
F F15 1 -0.48789953 3.24956708 8.66489638 1
F F16 1 0.23621680 0.45548199 9.03376996 1
F F17 1 -2.35001766 5.89047095 12.78472386 1
F F18 1 4.06663795 1.35376109 13.93279490 1
F F19 1 2.10691989 0.06551553 2.34996663 1
F F20 1 3.69971774 1.88821877 11.29999038 1
F F21 1 3.12135005 3.28710039 5.91411312 1
F F22 1 0.98355115 1.21253390 11.45923778 1
F F23 1 2.15956344 3.06041426 13.17776462 1
F F24 1 4.25023671 1.41485580 4.20333327 1
F F25 1 1.64989937 5.32413356 3.11977172 1
F F26 1 4.98346817 0.64619651 1.79428564 1
F F27 1 -1.06626722 4.64844870 3.27901911 1
F F28 1 1.12173143 5.80461826 0.23542534 1
F F29 1 3.13765210 -0.15899999 9.64982554 1
F F30 1 1.51171908 0.73204921 14.34358415 1
F F31 1 -1.10606794 5.62770370 7.56225469 1
F F32 1 -1.43318743 5.18290637 0.64621460 1
F F33 1 -1.61678620 5.12181166 10.37567623 1
F F34 1 1.54891309 2.13163885 3.99085864 1
F F35 1 3.73951846 0.90896376 7.01675481 1
F F36 1 2.39723372 6.08118547 5.54523954 1
F F37 1 0.52653063 6.47115193 12.22904287 1
F F38 1 1.08453743 4.40502862 10.58815086 1
F F39 1 0.47388708 3.47625320 1.40124488 1
[/CIF]
| Ba4Cu6F28Mg2 | P-1 | 2 | triclinic | -1 | 4,691.925371 | false |
[CIF]
data_SrTaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56240445
_cell_length_b 3.54718965
_cell_length_c 7.97566303
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.64715168
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaSb2
_chemical_formula_sum 'Sr1 Ta1 Sb2'
_cell_volume 100.77823023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 1.72240741 1.77359483 5.59746930 1
Sb Sb1 1 1.74991442 1.77359483 2.37768498 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 -0.04504131 0.00000000 3.98757714 1
[/CIF]
| Sb2SrTa | P2/m | 10 | monoclinic | 2/m | 8,437.754149 | false |
[CIF]
data_LaZnBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32148837
_cell_length_b 6.32148837
_cell_length_c 6.32148837
_cell_angle_alpha 137.32163125
_cell_angle_beta 137.32163125
_cell_angle_gamma 61.94355669
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZnBi2
_chemical_formula_sum 'La1 Zn1 Bi2'
_cell_volume 114.72242662
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 2.30031582 -0.00000000 2.71008808 1
Bi Bi1 1 0.00000000 -0.00000000 5.42017615 1
La La2 1 -0.00000000 2.30031582 2.71008808 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Bi2LaZn | I-4m2 | 119 | tetragonal | -42m | 9,006.645613 | false |
[CIF]
data_NaReBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84467772
_cell_length_b 4.84467772
_cell_length_c 4.84467772
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaReBiPd
_chemical_formula_sum 'Na1 Re1 Bi1 Pd1'
_cell_volume 80.40437469
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 5.13855671 5.13855671 5.13855671 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 3.42570447 3.42570447 3.42570447 1
Re Re3 1 1.71285223 1.71285224 1.71285223 1
[/CIF]
| BiNaPdRe | F-43m | 216 | cubic | -43m | 10,834.162907 | false |
[CIF]
data_TiRh2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06344459
_cell_length_b 3.06344459
_cell_length_c 6.84301775
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiRh2Cl
_chemical_formula_sum 'Ti1 Rh2 Cl1'
_cell_volume 64.21961911
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh1 1 1.53172230 1.53172230 1.98229784 1
Rh Rh2 1 1.53172230 1.53172230 4.86071991 1
Ti Ti3 1 0.00000000 0.00000000 3.42150887 1
[/CIF]
| ClRh2Ti | P4/mmm | 123 | tetragonal | 4/mmm | 7,476.115984 | false |
[CIF]
data_Be2FeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97250468
_cell_length_b 3.97250468
_cell_length_c 3.97250468
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2FeCl
_chemical_formula_sum 'Be2 Fe1 Cl1'
_cell_volume 44.32801212
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Be Be1 1 4.21347750 4.21347750 4.21347750 1
Cl Cl2 1 2.80898500 2.80898500 2.80898500 1
Fe Fe3 1 1.40449250 1.40449250 1.40449250 1
[/CIF]
| Be2ClFe | F-43m | 216 | cubic | -43m | 4,095.244691 | false |
[CIF]
data_Ge2Te5As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16347937
_cell_length_b 4.16347937
_cell_length_c 16.96388970
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2Te5As2
_chemical_formula_sum 'Ge2 Te5 As2'
_cell_volume 254.66479109
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 -0.00000000 2.40378593 1.78837006 1
Ge Ge1 1 2.08173968 1.20189297 15.17551964 1
As As2 1 0.00000000 0.00000000 5.39064356 1
As As3 1 0.00000000 0.00000000 11.57324614 1
Te Te4 1 2.08173968 1.20189297 3.53343250 1
Te Te5 1 -0.00000000 2.40378593 6.93615688 1
Te Te6 1 2.08173968 1.20189297 10.02773282 1
Te Te7 1 0.00000000 0.00000000 0.00000000 1
Te Te8 1 -0.00000000 2.40378593 13.43045720 1
[/CIF]
| As2Ge2Te5 | P-3m1 | 164 | trigonal | -3m | 6,084.419916 | false |
[CIF]
data_Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73066264
_cell_length_b 2.73066264
_cell_length_c 4.40755043
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rh
_chemical_formula_sum Rh2
_cell_volume 28.46190849
_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
Rh Rh0 1 -0.00000000 1.57654881 1.10188761 1
Rh Rh1 1 1.36533132 0.78827440 3.30566282 1
[/CIF]
| Rh2 | P6_3/mmc | 194 | hexagonal | 6/mmm | 12,007.529506 | false |
[CIF]
data_SiBiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62137965
_cell_length_b 5.62137965
_cell_length_c 5.62137965
_cell_angle_alpha 144.86691025
_cell_angle_beta 144.86691025
_cell_angle_gamma 50.53290269
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiBiW
_chemical_formula_sum 'Si1 Bi1 W1'
_cell_volume 58.53203213
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 -0.00000000 0.00000000 0.04487179 1
Si Si1 1 0.00000000 -0.00000000 2.98360793 1
W W2 1 0.00000000 -0.00000000 7.13871433 1
[/CIF]
| BiSiW | I4mm | 107 | tetragonal | 4mm | 11,940.994784 | false |
[CIF]
data_MnSb2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18613111
_cell_length_b 5.35508822
_cell_length_c 5.35508822
_cell_angle_alpha 39.07302836
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSb2Rh
_chemical_formula_sum 'Mn1 Sb2 Rh1'
_cell_volume 75.66596452
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.67802667 1
Rh Rh1 1 2.09306555 -0.00000000 3.36186345 1
Sb Sb2 1 0.00000000 0.00000000 8.99260276 1
Sb Sb3 1 2.09306555 -0.00000000 6.14825306 1
[/CIF]
| MnRhSb2 | Amm2 | 38 | orthorhombic | mm2 | 8,808.285996 | false |
[CIF]
data_InRh3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99881007
_cell_length_b 4.99881007
_cell_length_c 4.99881007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InRh3Cl
_chemical_formula_sum 'In1 Rh3 Cl1'
_cell_volume 124.91077649
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh1 1 2.49940504 0.00000000 2.49940504 1
Rh Rh2 1 2.49940504 2.49940504 0.00000000 1
Rh Rh3 1 0.00000000 2.49940504 2.49940504 1
In In4 1 2.49940504 2.49940504 2.49940504 1
[/CIF]
| ClInRh3 | Pm-3m | 221 | cubic | m-3m | 6,101.688711 | false |
[CIF]
data_Ni2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97314487
_cell_length_b 5.97314487
_cell_length_c 4.90951118
_cell_angle_alpha 103.99158649
_cell_angle_beta 103.99158649
_cell_angle_gamma 34.22019273
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2Pb
_chemical_formula_sum 'Ni4 Pb2'
_cell_volume 95.30351080
_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
Ni Ni0 1 1.40757102 0.00000000 3.93453770 1
Ni Ni1 1 5.44837565 0.00000000 3.58503582 1
Ni Ni2 1 4.72719785 0.00000000 1.16478173 1
Ni Ni3 1 8.76800248 0.00000000 0.81527984 1
Pb Pb4 1 9.17684321 -0.00000000 3.36726186 1
Pb Pb5 1 0.99873029 0.00000000 1.38255568 1
[/CIF]
| Ni4Pb2 | C2/m | 12 | monoclinic | 2/m | 11,311.001187 | false |
[CIF]
data_Ce2Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15788300
_cell_length_b 6.15788300
_cell_length_c 15.64568400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ga12Pd
_chemical_formula_sum 'Ce4 Ga24 Pd2'
_cell_volume 593.27687494
_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
Ce Ce0 1 3.07894150 0.00000000 3.86037007 1
Ce Ce1 1 0.00000000 3.07894150 3.86037007 1
Ce Ce2 1 3.07894150 0.00000000 11.78531393 1
Ce Ce3 1 0.00000000 3.07894150 11.78531393 1
Ga Ga4 1 4.61673069 4.62009381 1.37581011 1
Ga Ga5 1 1.54115231 1.53778919 1.37581011 1
Ga Ga6 1 4.62009381 1.54115231 1.37581011 1
Ga Ga7 1 1.53778919 4.61673069 1.37581011 1
Ga Ga8 1 0.00000000 0.00000000 2.87552011 1
Ga Ga9 1 3.07894150 3.07894150 2.87552011 1
Ga Ga10 1 0.00000000 0.00000000 5.35598012 1
Ga Ga11 1 3.07894150 3.07894150 5.35598012 1
Ga Ga12 1 1.99003073 5.06897223 6.71286020 1
Ga Ga13 1 4.16785227 1.08891077 6.71286020 1
Ga Ga14 1 1.08891077 1.99003073 6.71286020 1
Ga Ga15 1 5.06897223 4.16785227 6.71286020 1
Ga Ga16 1 4.16785227 5.06897223 8.93282380 1
Ga Ga17 1 1.99003073 1.08891077 8.93282380 1
Ga Ga18 1 5.06897223 1.99003073 8.93282380 1
Ga Ga19 1 1.08891077 4.16785227 8.93282380 1
Ga Ga20 1 0.00000000 0.00000000 10.28970388 1
Ga Ga21 1 3.07894150 3.07894150 10.28970388 1
Ga Ga22 1 0.00000000 0.00000000 12.77016389 1
Ga Ga23 1 3.07894150 3.07894150 12.77016389 1
Ga Ga24 1 1.54115231 4.62009381 14.26987389 1
Ga Ga25 1 4.61673069 1.53778919 14.26987389 1
Ga Ga26 1 1.53778919 1.54115231 14.26987389 1
Ga Ga27 1 4.62009381 4.61673069 14.26987389 1
Pd Pd28 1 3.07894150 0.00000000 0.00000000 1
Pd Pd29 1 0.00000000 3.07894150 0.00000000 1
[/CIF]
| Ce4Ga24Pd2 | P4/nbm | 125 | tetragonal | 4/mmm | 6,848.013199 | false |
[CIF]
data_NaInCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77393095
_cell_length_b 7.77393095
_cell_length_c 7.77393095
_cell_angle_alpha 31.11073406
_cell_angle_beta 31.11073406
_cell_angle_gamma 31.11073406
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaInCl2
_chemical_formula_sum 'Na1 In1 Cl2'
_cell_volume 111.28656133
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 16.37617955 1
Cl Cl1 1 0.00000000 0.00000000 5.79932032 1
In In2 1 -0.00000000 0.00000000 11.08774994 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Cl2InNa | R-3m | 166 | trigonal | -3m | 3,114.2787 | false |
[CIF]
data_NaTi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81185760
_cell_length_b 4.34077562
_cell_length_c 6.09117054
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.75398706
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTi2Pt
_chemical_formula_sum 'Na1 Ti2 Pt1'
_cell_volume 73.04093312
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 -0.56828307 0.00000000 2.99209692 1
Ti Ti2 1 0.42743298 2.17038781 4.17724192 1
Ti Ti3 1 1.24785848 2.17038781 1.80695193 1
[/CIF]
| NaPtTi2 | P2/m | 10 | monoclinic | 2/m | 7,134.21965 | false |
[CIF]
data_TaCdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18117923
_cell_length_b 7.18117923
_cell_length_c 7.18117923
_cell_angle_alpha 156.79028266
_cell_angle_beta 156.79028266
_cell_angle_gamma 33.05608597
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCdGe
_chemical_formula_sum 'Ta1 Cd1 Ge1'
_cell_volume 57.46570700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 -0.00000000 0.11952244 1
Ge Ge1 1 -0.00000000 0.00000000 4.40329393 1
Ta Ta2 1 0.00000000 0.00000000 9.24609835 1
[/CIF]
| CdGeTa | I4mm | 107 | tetragonal | 4mm | 10,575.967309 | false |
[CIF]
data_ScAlReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45437442
_cell_length_b 4.45437442
_cell_length_c 4.45437442
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlReTc
_chemical_formula_sum 'Sc1 Al1 Re1 Tc1'
_cell_volume 62.49498406
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Re Re1 1 4.72457754 4.72457754 4.72457754 1
Sc Sc2 1 3.14971836 3.14971836 3.14971836 1
Tc Tc3 1 1.57485918 1.57485918 1.57485918 1
[/CIF]
| AlReScTc | F-43m | 216 | cubic | -43m | 9,487.106253 | false |
[CIF]
data_La3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03592353
_cell_length_b 7.03592353
_cell_length_c 5.05793700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3P
_chemical_formula_sum 'La6 P2'
_cell_volume 216.84343040
_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 5.12112284 1.10551070 1.26448425 1
La La1 1 1.91480069 1.10551070 1.26448425 1
La La2 1 3.51796177 3.88226713 1.26448425 1
La La3 1 -1.60316107 4.98777782 3.79345275 1
La La4 1 1.60316107 4.98777782 3.79345275 1
La La5 1 -0.00000000 2.21102139 3.79345275 1
P P6 1 3.51796177 2.03109617 3.79345275 1
P P7 1 0.00000000 4.06219235 1.26448425 1
[/CIF]
| La6P2 | P6_3/mmc | 194 | hexagonal | 6/mmm | 6,856.62477 | false |
[CIF]
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.64171862
_cell_length_b 2.64171862
_cell_length_c 2.64171862
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti1 O1'
_cell_volume 18.43570164
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Ti Ti1 1 1.32085931 1.32085931 1.32085931 1
[/CIF]
| O2Ti2 | Pm-3m | 221 | cubic | m-3m | 5,752.571322 | false |
[CIF]
data_MgHgW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76679775
_cell_length_b 2.76679775
_cell_length_c 9.26905674
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHgW2
_chemical_formula_sum 'Mg1 Hg1 W2'
_cell_volume 70.95620313
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.00000000 4.63452837 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
W W2 1 1.38339887 1.38339887 2.29066867 1
W W3 1 1.38339887 1.38339887 6.97838807 1
[/CIF]
| HgMgW2 | P4/mmm | 123 | tetragonal | 4/mmm | 13,867.623886 | false |
[CIF]
data_KBeFeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66821890
_cell_length_b 4.66821890
_cell_length_c 4.66821890
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBeFeAu
_chemical_formula_sum 'K1 Be1 Fe1 Au1'
_cell_volume 71.93473364
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 1.65046462 1.65046462 1.65046462 1
Be Be1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 3.30092924 3.30092924 3.30092924 1
K K3 1 4.95139386 4.95139386 4.95139386 1
[/CIF]
| AuBeFeK | F-43m | 216 | cubic | -43m | 6,946.4749 | false |
[CIF]
data_NaSrMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49560597
_cell_length_b 5.49560597
_cell_length_c 5.49560597
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrMo
_chemical_formula_sum 'Na1 Sr1 Mo1'
_cell_volume 117.36315145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 1.94299012 1.94299012 1.94299012 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Sr Sr2 1 3.88598025 3.88598025 3.88598025 1
[/CIF]
| MoNaSr | F-43m | 216 | cubic | -43m | 2,922.699055 | false |
[CIF]
data_MgTlReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59592746
_cell_length_b 4.59592746
_cell_length_c 4.59592746
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTlReTc
_chemical_formula_sum 'Mg1 Tl1 Re1 Tc1'
_cell_volume 68.64430260
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Re Re1 1 1.62490573 1.62490573 1.62490574 1
Tc Tc2 1 3.24981147 3.24981147 3.24981147 1
Tl Tl3 1 4.87471720 4.87471720 4.87471720 1
[/CIF]
| MgReTcTl | F-43m | 216 | cubic | -43m | 12,429.108183 | false |
[CIF]
data_ZrBeZnFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31292317
_cell_length_b 4.31292317
_cell_length_c 4.31292317
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBeZnFe
_chemical_formula_sum 'Zr1 Be1 Zn1 Fe1'
_cell_volume 56.72835201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.52484861 1.52484861 1.52484861 1
Zn Zn2 1 3.04969722 3.04969722 3.04969722 1
Zr Zr3 1 4.57454583 4.57454583 4.57454583 1
[/CIF]
| BeFeZnZr | F-43m | 216 | cubic | -43m | 6,482.559979 | false |
[CIF]
data_FeTcAgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37769125
_cell_length_b 4.37769125
_cell_length_c 4.37769125
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeTcAgOs
_chemical_formula_sum 'Fe1 Tc1 Ag1 Os1'
_cell_volume 59.32262878
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.54774758 1.54774758 1.54774759 1
Fe Fe1 1 -0.00000000 -0.00000000 0.00000000 1
Os Os2 1 4.64324276 4.64324276 4.64324276 1
Tc Tc3 1 3.09549517 3.09549517 3.09549517 1
[/CIF]
| AgFeOsTc | F-43m | 216 | cubic | -43m | 12,676.008051 | false |
[CIF]
data_BaYTiFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09992378
_cell_length_b 5.09992378
_cell_length_c 5.09992378
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYTiFe
_chemical_formula_sum 'Ba1 Y1 Ti1 Fe1'
_cell_volume 93.79421634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.60619069 3.60619069 3.60619069 1
Fe Fe1 1 1.80309535 1.80309534 1.80309535 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Y Y3 1 5.40928604 5.40928604 5.40928604 1
[/CIF]
| BaFeTiY | F-43m | 216 | cubic | -43m | 5,841.365647 | false |
[CIF]
data_TeAs2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79389595
_cell_length_b 5.79389595
_cell_length_c 5.79389595
_cell_angle_alpha 144.93621455
_cell_angle_beta 128.12652474
_cell_angle_gamma 64.15658930
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeAs2Se
_chemical_formula_sum 'Te1 As2 Se1'
_cell_volume 86.85330266
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 -0.00000000 2.53412545 2.45103838 1
As As1 1 1.74533365 0.00000000 2.45826390 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.00000000 0.00000000 4.90930228 1
[/CIF]
| As2SeTe | Immm | 71 | orthorhombic | mmm | 6,814.034918 | false |
[CIF]
data_Li2AsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20243248
_cell_length_b 3.20243248
_cell_length_c 5.72234818
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AsRh
_chemical_formula_sum 'Li2 As1 Rh1'
_cell_volume 58.68596390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.17194403 1
Li Li1 1 1.60121624 1.60121624 5.67082656 1
Li Li2 1 0.00000000 0.00000000 1.48774667 1
Rh Rh3 1 1.60121624 1.60121624 2.97535319 1
[/CIF]
| AsLi2Rh | P4mm | 99 | tetragonal | 4mm | 5,424.47949 | false |
[CIF]
data_He
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50831180
_cell_length_b 3.50831180
_cell_length_c 4.37814400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural He
_chemical_formula_sum He4
_cell_volume 46.66776914
_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
He He0 1 0.00000000 0.00000000 1.09453600 1
He He1 1 -0.00000000 2.02552476 1.09453600 1
He He2 1 0.00000000 0.00000000 3.28360800 1
He He3 1 1.75415590 1.01276238 3.28360800 1
[/CIF]
| He4 | P6_3/mmc | 194 | hexagonal | 6/mmm | 569.684537 | false |
[CIF]
data_ZnIr2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39848829
_cell_length_b 4.39848829
_cell_length_c 4.39848829
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnIr2W
_chemical_formula_sum 'Zn1 Ir2 W1'
_cell_volume 60.17212150
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.66530135 4.66530135 4.66530135 1
Ir Ir1 1 1.55510045 1.55510045 1.55510045 1
W W2 1 3.11020090 3.11020090 3.11020090 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ir2WZn | Fm-3m | 225 | cubic | m-3m | 17,486.623297 | false |
[CIF]
data_TiMnNbSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56444956
_cell_length_b 4.56444956
_cell_length_c 4.56444956
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMnNbSb
_chemical_formula_sum 'Ti1 Mn1 Nb1 Sb1'
_cell_volume 67.24348886
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 4.84132985 4.84132985 4.84132985 1
Sb Sb2 1 3.22755323 3.22755324 3.22755324 1
Mn Mn3 1 1.61377662 1.61377662 1.61377662 1
[/CIF]
| MnNbSbTi | F-43m | 216 | cubic | -43m | 7,839.773228 | false |
[CIF]
data_Co2OsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.65006566
_cell_length_b 3.66371863
_cell_length_c 5.15286659
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2OsRu
_chemical_formula_sum 'Co2 Os1 Ru1'
_cell_volume 50.02967088
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 1.32503283 1.83185931 0.06976760 1
Co Co1 1 0.00000000 0.00000000 1.23337134 1
Os Os2 1 1.32503283 1.83185931 2.53674633 1
Ru Ru3 1 0.00000000 0.00000000 3.88941462 1
[/CIF]
| Co2OsRu | Pmm2 | 25 | orthorhombic | mm2 | 13,580.676494 | false |
[CIF]
data_TaRu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36342699
_cell_length_b 7.32538520
_cell_length_c 7.32538520
_cell_angle_alpha 21.96340314
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaRu5
_chemical_formula_sum 'Ta1 Ru5'
_cell_volume 87.57433425
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.00000000 0.00000000 0.03863898 1
Ru Ru1 1 0.00000000 -0.00000000 9.61403483 1
Ru Ru2 1 0.00000000 0.00000000 4.77246773 1
Ru Ru3 1 2.18171349 -0.00000000 8.02815621 1
Ru Ru4 1 2.18171349 0.00000000 3.11335860 1
Ta Ta5 1 2.18171349 -0.00000000 12.78664107 1
[/CIF]
| Ru5Ta | Amm2 | 38 | orthorhombic | mm2 | 13,013.224147 | false |
[CIF]
data_SrBeFePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74694213
_cell_length_b 4.74694213
_cell_length_c 4.74694213
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBeFePd
_chemical_formula_sum 'Sr1 Be1 Fe1 Pd1'
_cell_volume 75.63569710
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.03489246 5.03489246 5.03489246 1
Pd Pd2 1 3.35659497 3.35659497 3.35659497 1
Sr Sr3 1 1.67829749 1.67829749 1.67829749 1
[/CIF]
| BeFePdSr | F-43m | 216 | cubic | -43m | 5,683.941597 | false |
[CIF]
data_KLaPdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03566366
_cell_length_b 5.03566366
_cell_length_c 5.03566366
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLaPdPt
_chemical_formula_sum 'K1 La1 Pd1 Pt1'
_cell_volume 90.29322128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 -0.00000000 0.00000000 1
La La1 1 5.34112788 5.34112788 5.34112788 1
Pd Pd2 1 1.78037596 1.78037596 1.78037596 1
Pt Pt3 1 3.56075192 3.56075192 3.56075192 1
[/CIF]
| KLaPdPt | F-43m | 216 | cubic | -43m | 8,818.396039 | false |
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