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_Tl2TcAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54826478
_cell_length_b 3.54826478
_cell_length_c 6.42174025
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2TcAu
_chemical_formula_sum 'Tl2 Tc1 Au1'
_cell_volume 80.85088437
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 0.00000000 0.00000000 3.21087013 1
Tc Tc1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 1.77413239 1.77413239 1.51823322 1
Tl Tl3 1 1.77413239 1.77413239 4.90350703 1
[/CIF]
| AuTcTl2 | P4/mmm | 123 | tetragonal | 4/mmm | 14,474.163903 | false |
[CIF]
data_Cu3Ni4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26211215
_cell_length_b 4.26211215
_cell_length_c 4.26211215
_cell_angle_alpha 99.59406823
_cell_angle_beta 99.59406823
_cell_angle_gamma 99.59406823
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Ni4
_chemical_formula_sum 'Cu3 Ni4'
_cell_volume 73.75233600
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71035203 3.00178518 2.94113681 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 2.13105608 0.36021422 1.17645472 1
Ni Ni3 1 -0.00000000 0.72042844 2.35290945 1
Ni Ni4 1 2.13105608 1.08064267 3.52936417 1
Ni Ni5 1 0.71035203 2.28135674 0.58822736 1
Ni Ni6 1 2.84140810 2.64157096 1.76468208 1
[/CIF]
| Cu3Ni4 | P-1 | 2 | triclinic | -1 | 9,578.172293 | false |
[CIF]
data_AgP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25918600
_cell_length_b 5.11813700
_cell_length_c 7.89472458
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.41956380
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgP2
_chemical_formula_sum 'Ag4 P8'
_cell_volume 232.07541118
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 5.04955019 4.87839323 0.70969265 1
Ag Ag1 1 -0.35928769 2.31932473 2.91248185 1
Ag Ag2 1 -1.92821119 0.23974377 6.53465635 1
Ag Ag3 1 3.48062669 2.79881227 4.33186715 1
P P4 1 0.81267435 3.03796234 6.63583817 1
P P5 1 0.73974115 0.47889384 4.23068533 1
P P6 1 2.30866465 2.08017466 0.60851083 1
P P7 1 2.38159785 4.63924316 3.01366367 1
P P8 1 3.58441257 1.18669636 2.17636906 1
P P9 1 1.10584993 3.74576486 1.44580544 1
P P10 1 -0.46307357 3.93144064 5.06797994 1
P P11 1 2.01548907 1.37237214 5.79854356 1
[/CIF]
| Ag4P8 | P2_1/c | 14 | monoclinic | 2/m | 4,860.241633 | false |
[CIF]
data_MgTaTiFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45373955
_cell_length_b 4.45373955
_cell_length_c 4.45373955
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTaTiFe
_chemical_formula_sum 'Mg1 Ta1 Ti1 Fe1'
_cell_volume 62.46826620
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 3.14926944 3.14926944 3.14926944 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Ta Ta2 1 4.72390416 4.72390416 4.72390416 1
Ti Ti3 1 1.57463472 1.57463472 1.57463472 1
[/CIF]
| FeMgTaTi | F-43m | 216 | cubic | -43m | 8,212.942101 | false |
[CIF]
data_UTl2V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08928651
_cell_length_b 5.08928651
_cell_length_c 5.08928651
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTl2V
_chemical_formula_sum 'U1 Tl2 V1'
_cell_volume 93.20853970
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 1.79933450 1.79933450 1.79933450 1
Tl Tl1 1 5.39800350 5.39800350 5.39800350 1
U U2 1 3.59866900 3.59866900 3.59866900 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Tl2UV | Fm-3m | 225 | cubic | m-3m | 12,430.40141 | false |
[CIF]
data_VTcIrOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34764882
_cell_length_b 4.34764882
_cell_length_c 4.34764882
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VTcIrOs
_chemical_formula_sum 'V1 Tc1 Ir1 Os1'
_cell_volume 58.10966496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 1.53712598 1.53712598 1.53712598 1
Os Os1 1 4.61137794 4.61137794 4.61137794 1
Tc Tc2 1 3.07425196 3.07425196 3.07425196 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| IrOsTcV | F-43m | 216 | cubic | -43m | 15,210.828438 | false |
[CIF]
data_Cu2GeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86920599
_cell_length_b 2.86920599
_cell_length_c 7.43690100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2GeAs
_chemical_formula_sum 'Cu2 Ge1 As1'
_cell_volume 61.22311999
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.71845050 1
Cu Cu1 1 1.43460300 1.43460300 5.59350936 1
Cu Cu2 1 1.43460300 1.43460300 1.84339164 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AsCu2Ge | P4/mmm | 123 | tetragonal | 4/mmm | 7,449.359534 | false |
[CIF]
data_Ca2Sb2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.19136124
_cell_length_b 5.74832500
_cell_length_c 11.45822213
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.98590767
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Sb2S5
_chemical_formula_sum 'Ca8 Sb8 S20'
_cell_volume 934.21743660
_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
Ca Ca0 1 6.70030068 1.53288283 8.89845856 1
Ca Ca1 1 2.33561797 4.40704533 7.14881376 1
Ca Ca2 1 4.38743217 4.21544217 1.79972299 1
Ca Ca3 1 8.75211488 1.34127967 3.54936779 1
Ca Ca4 1 0.36016333 4.16767358 3.28045829 1
Ca Ca5 1 12.77938371 1.29351108 2.06863248 1
Ca Ca6 1 10.72756952 1.58065142 7.41772325 1
Ca Ca7 1 -1.69165087 4.45481392 8.62954907 1
Sb Sb8 1 1.95034346 0.88862207 10.12518694 1
Sb Sb9 1 7.08557519 3.76278457 5.92208538 1
Sb Sb10 1 9.13738938 4.85970293 0.57299460 1
Sb Sb11 1 4.00215766 1.98554043 4.77609617 1
Sb Sb12 1 -0.46585093 1.36392232 6.14536712 1
Sb Sb13 1 9.50176958 4.23808482 9.90190519 1
Sb Sb14 1 11.55358377 4.38440268 4.55281442 1
Sb Sb15 1 1.58596327 1.51024018 0.79627635 1
S S16 1 1.83274461 1.52582389 7.04495581 1
S S17 1 7.20317403 4.39998639 9.00231650 1
S S18 1 9.25498823 4.22250111 3.65322573 1
S S19 1 3.88455881 1.34833861 1.69586504 1
S S20 1 9.51646532 1.74870370 10.01836560 1
S S21 1 -0.48054667 4.62286620 6.02890672 1
S S22 1 1.57126752 3.99962130 0.67981595 1
S S23 1 11.56827952 1.12545880 4.66927483 1
S S24 1 8.11165882 1.57597228 6.37044616 1
S S25 1 0.92425982 4.45013478 9.67682615 1
S S26 1 2.97607402 4.17235272 4.32773538 1
S S27 1 10.16347302 1.29819022 1.02135539 1
S S28 1 4.12229881 0.05837424 9.06459062 1
S S29 1 4.91361984 2.93253674 6.98268170 1
S S30 1 6.96543403 5.68995076 1.63359093 1
S S31 1 6.17411301 2.81578826 3.71549985 1
S S32 1 10.75338683 4.44167324 7.74233817 1
S S33 1 -1.71746819 1.56751074 8.30493414 1
S S34 1 0.33434601 1.30665176 2.95584337 1
S S35 1 12.80520103 4.18081426 2.39324740 1
[/CIF]
| Ca8S20Sb8 | P2_1/c | 14 | monoclinic | 2/m | 3,441.179911 | false |
[CIF]
data_CaZn2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53340641
_cell_length_b 5.53340641
_cell_length_c 5.53340641
_cell_angle_alpha 137.35768556
_cell_angle_beta 137.35768556
_cell_angle_gamma 61.88817095
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZn2P
_chemical_formula_sum 'Ca1 Zn2 P1'
_cell_volume 76.84118643
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.74583399 1
P P1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.00000000 2.01192026 2.37291700 1
Zn Zn3 1 2.01192026 -0.00000000 2.37291700 1
[/CIF]
| CaPZn2 | I4/mmm | 139 | tetragonal | 4/mmm | 4,361.154876 | false |
[CIF]
data_TbCdIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18886128
_cell_length_b 5.18886128
_cell_length_c 5.18886128
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCdIn2
_chemical_formula_sum 'Tb1 Cd1 In2'
_cell_volume 98.78731554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
In In1 1 5.50361850 5.50361850 5.50361850 1
In In2 1 1.83453950 1.83453950 1.83453950 1
Tb Tb3 1 3.66907900 3.66907900 3.66907900 1
[/CIF]
| CdIn2Tb | Fm-3m | 225 | cubic | m-3m | 8,420.961274 | false |
[CIF]
data_Na2InCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23878165
_cell_length_b 4.89691289
_cell_length_c 5.76908913
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.42344927
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2InCu
_chemical_formula_sum 'Na2 In1 Cu1'
_cell_volume 91.41610098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 -0.12197169 0.00000000 2.88196465 1
Na Na2 1 1.60300692 2.44845645 4.38937984 1
Na Na3 1 1.39183134 2.44845645 1.37454947 1
[/CIF]
| CuInNa2 | P2/m | 10 | monoclinic | 2/m | 4,075.115938 | false |
[CIF]
data_DyMgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71431434
_cell_length_b 5.71431434
_cell_length_c 5.71431434
_cell_angle_alpha 57.68994874
_cell_angle_beta 57.68994874
_cell_angle_gamma 57.68994874
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMgO3
_chemical_formula_sum 'Dy2 Mg2 O6'
_cell_volume 124.93722679
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 -0.00000000 0.00000000 5.17727036 1
Dy Dy1 1 0.00000000 -0.00000000 9.05929187 1
Mg Mg2 1 0.00000000 0.00000000 2.10733846 1
Mg Mg3 1 0.00000000 0.00000000 12.12922377 1
O O4 1 -1.13650350 -1.70238966 5.97129834 1
O O5 1 2.04256444 -0.13304608 5.97129834 1
O O6 1 -0.90606094 1.83543573 5.97129834 1
O O7 1 0.90606094 -1.83543573 8.26526389 1
O O8 1 -2.04256444 0.13304608 8.26526389 1
O O9 1 1.13650350 1.70238966 8.26526389 1
[/CIF]
| Dy2Mg2O6 | R-3 | 148 | trigonal | -3 | 6,241.532391 | false |
[CIF]
data_Zn2InW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61004718
_cell_length_b 4.61004718
_cell_length_c 4.61004718
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2InW
_chemical_formula_sum 'Zn2 In1 W1'
_cell_volume 69.27892040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 3.25979562 3.25979562 3.25979562 1
W W1 1 4.88969343 4.88969343 4.88969343 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Zn Zn3 1 1.62989781 1.62989781 1.62989781 1
[/CIF]
| InWZn2 | F-43m | 216 | cubic | -43m | 10,292.674319 | false |
[CIF]
data_TaSiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10798160
_cell_length_b 3.10798160
_cell_length_c 5.59063632
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSiP
_chemical_formula_sum 'Ta1 Si1 P1'
_cell_volume 46.76799497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00000002 1.79439402 0.00837159 1
Si Si1 1 0.00000000 0.00000000 1.76350736 1
Ta Ta2 1 1.55399078 0.89719702 3.81875738 1
[/CIF]
| PSiTa | P3m1 | 156 | trigonal | 3m | 8,521.666063 | false |
[CIF]
data_Cr2CdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81991480
_cell_length_b 3.81991480
_cell_length_c 3.89164168
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CdRu
_chemical_formula_sum 'Cr2 Cd1 Ru1'
_cell_volume 56.78585890
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 1.90995740 1.90995740 0.00000000 1
Cr Cr1 1 1.90995740 0.00000000 1.94582084 1
Cr Cr2 1 0.00000000 1.90995740 1.94582084 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CdCr2Ru | P4/mmm | 123 | tetragonal | 4/mmm | 9,283.590341 | false |
[CIF]
data_TiBMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25606840
_cell_length_b 4.25606840
_cell_length_c 4.25606840
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBMo2
_chemical_formula_sum 'Ti1 B1 Mo2'
_cell_volume 54.51434526
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 3.00949483 3.00949483 3.00949483 1
Mo Mo2 1 1.50474742 1.50474742 1.50474742 1
Ti Ti3 1 4.51424225 4.51424225 4.51424225 1
[/CIF]
| BMo2Ti | F-43m | 216 | cubic | -43m | 7,633.362686 | false |
[CIF]
data_Ce2TcMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07550535
_cell_length_b 5.07550535
_cell_length_c 5.07550535
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2TcMo
_chemical_formula_sum 'Ce2 Tc1 Mo1'
_cell_volume 92.45339668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.79446212 1.79446212 1.79446212 1
Ce Ce1 1 5.38338637 5.38338637 5.38338637 1
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1
Tc Tc3 1 3.58892425 3.58892425 3.58892425 1
[/CIF]
| Ce2MoTc | Fm-3m | 225 | cubic | m-3m | 8,533.154539 | false |
[CIF]
data_SiP4Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58476698
_cell_length_b 5.58476698
_cell_length_c 5.58476698
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiP4Cl
_chemical_formula_sum 'Si1 P4 Cl1'
_cell_volume 123.16864761
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 1.97451330 1.97451330 1.97451330 1
P P1 1 3.16229562 3.16229562 4.73575758 1
P P2 1 3.16229562 4.73575758 3.16229562 1
P P3 1 4.73575758 3.16229562 3.16229562 1
P P4 1 4.73575758 4.73575758 4.73575758 1
Si Si5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| ClP4Si | F-43m | 216 | cubic | -43m | 2,526.947684 | false |
[CIF]
data_BeCo2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70471951
_cell_length_b 2.70471951
_cell_length_c 5.24395965
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCo2Si
_chemical_formula_sum 'Be1 Co2 Si1'
_cell_volume 38.36222675
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.35235975 1.35235975 1.28442669 1
Co Co2 1 1.35235975 1.35235975 3.95953296 1
Si Si3 1 0.00000000 0.00000000 2.62197983 1
[/CIF]
| BeCo2Si | P4/mmm | 123 | tetragonal | 4/mmm | 6,708.36754 | false |
[CIF]
data_Os2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13275284
_cell_length_b 5.13275284
_cell_length_c 5.13275284
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Os2Pt
_chemical_formula_sum 'Os4 Pt2'
_cell_volume 95.61720801
_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
Os Os0 1 4.53675542 2.72205325 2.72205326 1
Os Os1 1 2.72205325 4.53675542 2.72205325 1
Os Os2 1 2.72205325 2.72205325 4.53675542 1
Os Os3 1 4.53675542 4.53675542 4.53675542 1
Pt Pt4 1 1.81470217 1.81470217 1.81470217 1
Pt Pt5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Os4Pt2 | Fd-3m | 227 | cubic | m-3m | 19,990.403744 | false |
[CIF]
data_Sr3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62996588
_cell_length_b 5.62996588
_cell_length_c 5.62996588
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Pb
_chemical_formula_sum 'Sr3 Pb1'
_cell_volume 178.45030252
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Sr Sr1 1 0.00000000 2.81498294 2.81498294 1
Sr Sr2 1 2.81498294 0.00000000 2.81498294 1
Sr Sr3 1 2.81498294 2.81498294 0.00000000 1
[/CIF]
| PbSr3 | Pm-3m | 221 | cubic | m-3m | 4,374.063717 | false |
[CIF]
data_CuPW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43565856
_cell_length_b 4.43565856
_cell_length_c 4.43565856
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPW3
_chemical_formula_sum 'Cu1 P1 W3'
_cell_volume 87.27187874
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 2.21782928 2.21782928 2.21782928 1
W W2 1 0.00000000 2.21782928 0.00000000 1
W W3 1 0.00000000 0.00000000 2.21782928 1
W W4 1 2.21782928 0.00000000 0.00000000 1
[/CIF]
| CuPW3 | Pm-3m | 221 | cubic | m-3m | 12,292.324617 | false |
[CIF]
data_BaNb2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12328167
_cell_length_b 5.12328167
_cell_length_c 5.12328167
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNb2Cd
_chemical_formula_sum 'Ba1 Nb2 Cd1'
_cell_volume 95.08887340
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 1.81135361 1.81135360 1.81135361 1
Cd Cd1 1 3.62270721 3.62270721 3.62270721 1
Nb Nb2 1 5.43406082 5.43406082 5.43406082 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaCdNb2 | F-43m | 216 | cubic | -43m | 7,606.032405 | false |
[CIF]
data_Yb(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37253277
_cell_length_b 5.37253277
_cell_length_c 5.37253277
_cell_angle_alpha 137.65584068
_cell_angle_beta 137.65584068
_cell_angle_gamma 61.43050539
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(NiP)2
_chemical_formula_sum 'Yb1 Ni2 P2'
_cell_volume 69.56266545
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.94039875 0.00000000 2.30942708 1
Ni Ni1 1 0.00000000 1.94039875 2.30942707 1
P P2 1 0.00000000 -0.00000000 5.74817184 1
P P3 1 0.00000000 -0.00000000 3.48953646 1
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ni2P2Yb | I4/mmm | 139 | tetragonal | 4/mmm | 8,411.905651 | false |
[CIF]
data_MgCo2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01394077
_cell_length_b 3.99175088
_cell_length_c 5.81984499
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.27513052
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCo2Pb
_chemical_formula_sum 'Mg1 Co2 Pb1'
_cell_volume 68.41722279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21288802 1.99587544 4.54367729 1
Co Co1 1 1.56371719 1.99587544 1.14311411 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Pb Pb3 1 0.88830260 0.00000000 2.84339570 1
[/CIF]
| Co2MgPb | P2/m | 10 | monoclinic | 2/m | 8,479.514634 | false |
[CIF]
data_Ga2CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38403314
_cell_length_b 3.38403314
_cell_length_c 7.05302261
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2CuBr
_chemical_formula_sum 'Ga2 Cu1 Br1'
_cell_volume 80.76896003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 1.69201657 1.69201657 3.89132121 1
Cu Cu1 1 0.00000000 0.00000000 5.57683231 1
Ga Ga2 1 1.69201657 1.69201657 6.74379652 1
Ga Ga3 1 0.00000000 0.00000000 1.42060648 1
[/CIF]
| BrCuGa2 | P4mm | 99 | tetragonal | 4mm | 5,816.09395 | false |
[CIF]
data_Y2CuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39084281
_cell_length_b 5.39084281
_cell_length_c 5.39084281
_cell_angle_alpha 130.36259971
_cell_angle_beta 121.35209777
_cell_angle_gamma 80.33318176
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2CuTe
_chemical_formula_sum 'Y2 Cu1 Te1'
_cell_volume 98.44235651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Te Te1 1 -0.00000000 -0.00000000 4.11953256 1
Y Y2 1 2.26279732 -0.00000000 2.01114731 1
Y Y3 1 -0.00000000 2.64014886 2.10838525 1
[/CIF]
| CuTeY2 | Immm | 71 | orthorhombic | mmm | 6,223.628695 | false |
[CIF]
data_ScIrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25834387
_cell_length_b 4.25834387
_cell_length_c 4.25834387
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScIrF3
_chemical_formula_sum 'Sc1 Ir1 F3'
_cell_volume 77.21864669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.12917194 0.00000000 0.00000000 1
F F1 1 0.00000000 2.12917194 0.00000000 1
F F2 1 0.00000000 0.00000000 2.12917194 1
Ir Ir3 1 2.12917194 2.12917194 2.12917194 1
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| F3IrSc | Pm-3m | 221 | cubic | m-3m | 6,325.902861 | false |
[CIF]
data_In2CoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02350867
_cell_length_b 3.02350867
_cell_length_c 7.31387716
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2CoPt
_chemical_formula_sum 'In2 Co1 Pt1'
_cell_volume 66.86057375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 1.51175434 1.51175434 1.68772396 1
In In2 1 1.51175434 1.51175434 5.62615320 1
Pt Pt3 1 0.00000000 0.00000000 3.65693858 1
[/CIF]
| CoIn2Pt | P4/mmm | 123 | tetragonal | 4/mmm | 12,012.151782 | false |
[CIF]
data_LiSn2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09341264
_cell_length_b 3.82385430
_cell_length_c 7.47485058
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.28767976
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSn2P
_chemical_formula_sum 'Li1 Sn2 P1'
_cell_volume 88.39587897
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.27124601 0.00000000 4.26553928 1
P P1 1 1.80906452 1.91192715 5.07265074 1
Sn Sn2 1 1.88909058 0.00000000 7.05722487 1
Sn Sn3 1 1.79748035 1.91192715 2.28699239 1
[/CIF]
| LiPSn2 | Pm | 6 | monoclinic | m | 5,172.233525 | false |
[CIF]
data_FeMoIr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07812000
_cell_length_b 5.07812000
_cell_length_c 5.07812000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeMoIr4
_chemical_formula_sum 'Fe1 Mo1 Ir4'
_cell_volume 92.59635284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Ir Ir1 1 4.49178280 4.49178280 2.68976338 1
Ir Ir2 1 4.49178280 2.68976338 4.49178280 1
Ir Ir3 1 2.68976338 4.49178280 4.49178280 1
Ir Ir4 1 2.68976338 2.68976338 2.68976338 1
Mo Mo5 1 5.38615963 5.38615963 5.38615963 1
[/CIF]
| FeIr4Mo | F-43m | 216 | cubic | -43m | 16,510.515124 | false |
[CIF]
data_Al2ZnCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91980683
_cell_length_b 3.91980683
_cell_length_c 3.75135913
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2ZnCr
_chemical_formula_sum 'Al2 Zn1 Cr1'
_cell_volume 57.63920382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.95990342 0.00000000 1.87567957 1
Al Al1 1 0.00000000 1.95990342 1.87567957 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
Zn Zn3 1 1.95990342 1.95990342 0.00000000 1
[/CIF]
| Al2CrZn | P4/mmm | 123 | tetragonal | 4/mmm | 4,936.143779 | false |
[CIF]
data_ThAlPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37934878
_cell_length_b 5.37934878
_cell_length_c 5.37934878
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAlPb2
_chemical_formula_sum 'Th1 Al1 Pb2'
_cell_volume 110.07130404
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 -0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 5.70566100 5.70566100 5.70566100 1
Pb Pb2 1 1.90188700 1.90188700 1.90188700 1
Th Th3 1 3.80377400 3.80377400 3.80377400 1
[/CIF]
| AlPb2Th | Fm-3m | 225 | cubic | m-3m | 10,159.228706 | false |
[CIF]
data_YbSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49939425
_cell_length_b 7.49939425
_cell_length_c 4.06811200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSnPt
_chemical_formula_sum 'Yb3 Sn3 Pt3'
_cell_volume 198.14170835
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 1.52364818 2.63903606 0.00000000 1
Yb Yb1 1 4.45209789 0.00000000 0.00000000 1
Yb Yb2 1 -2.22604894 3.85562987 0.00000000 1
Sn Sn3 1 -0.97564119 1.68986012 2.03405600 1
Sn Sn4 1 2.77405593 4.80480581 2.03405600 1
Sn Sn5 1 1.95128239 0.00000000 2.03405600 1
Pt Pt6 1 3.74969712 2.16488864 2.03405600 1
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1
Pt Pt8 1 -0.00000000 4.32977729 2.03405600 1
[/CIF]
| Pt3Sn3Yb3 | P-62m | 189 | hexagonal | -6m2 | 12,240.18125 | false |
[CIF]
data_TaTiMoPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52360409
_cell_length_b 4.52360409
_cell_length_c 4.52360409
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiMoPd
_chemical_formula_sum 'Ta1 Ti1 Mo1 Pd1'
_cell_volume 65.45438813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.19867113 3.19867113 3.19867113 1
Pd Pd1 1 4.79800669 4.79800669 4.79800669 1
Ta Ta2 1 1.59933556 1.59933556 1.59933556 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| MoPdTaTi | F-43m | 216 | cubic | -43m | 10,939.158764 | false |
[CIF]
data_NaCo4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91534913
_cell_length_b 4.91534913
_cell_length_c 4.91534913
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCo4Sn
_chemical_formula_sum 'Na1 Co4 Sn1'
_cell_volume 83.97463275
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 2.60739086 2.60739086 4.34396254 1
Co Co1 1 2.60739086 4.34396254 2.60739086 1
Co Co2 1 4.34396254 2.60739086 2.60739086 1
Co Co3 1 4.34396254 4.34396254 4.34396254 1
Na Na4 1 0.00000000 0.00000000 0.00000000 1
Sn Sn5 1 1.73783835 1.73783835 1.73783835 1
[/CIF]
| Co4NaSn | F-43m | 216 | cubic | -43m | 7,463.46215 | false |
[CIF]
data_TaTiNb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65573711
_cell_length_b 4.65573711
_cell_length_c 4.65573711
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTiNb2
_chemical_formula_sum 'Ta1 Ti1 Nb2'
_cell_volume 71.35926202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 4.93815492 4.93815492 4.93815492 1
Nb Nb1 1 1.64605164 1.64605164 1.64605164 1
Ta Ta2 1 3.29210328 3.29210328 3.29210328 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Nb2TaTi | Fm-3m | 225 | cubic | m-3m | 9,648.437705 | false |
[CIF]
data_SiRh2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85801505
_cell_length_b 7.85801505
_cell_length_c 7.85801505
_cell_angle_alpha 22.23316643
_cell_angle_beta 22.23316643
_cell_angle_gamma 22.23316643
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiRh2Cl
_chemical_formula_sum 'Si1 Rh2 Cl1'
_cell_volume 60.91598365
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.61817155 1
Rh Rh1 1 -0.00000000 0.00000000 22.95110488 1
Rh Rh2 1 -0.00000000 0.00000000 17.50527759 1
Si Si3 1 0.00000000 -0.00000000 11.38142243 1
[/CIF]
| ClRh2Si | R3m | 160 | trigonal | 3m | 7,342.33185 | false |
[CIF]
data_Li
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07128709
_cell_length_b 3.07128709
_cell_length_c 3.07128709
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li
_chemical_formula_sum Li1
_cell_volume 20.48548478
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Li | Fm-3m | 225 | cubic | m-3m | 562.632605 | false |
[CIF]
data_V7Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94255415
_cell_length_b 4.94255415
_cell_length_c 5.91724733
_cell_angle_alpha 108.47508810
_cell_angle_beta 108.47508810
_cell_angle_gamma 50.35588166
_symmetry_Int_Tables_number 1
_chemical_formula_structural V7Ni
_chemical_formula_sum 'V7 Ni1'
_cell_volume 104.26091793
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -1.03599389 0.00000000 2.77131208 1
V V1 1 5.39932445 0.00000000 3.46001195 1
V V2 1 2.89367157 -0.00000000 4.18627386 1
V V3 1 0.43267388 0.00000000 4.85703364 1
V V4 1 0.00000000 0.00000000 0.00000000 1
V V5 1 6.44127152 -0.00000000 0.68559052 1
V V6 1 3.98027382 -0.00000000 1.35635030 1
V V7 1 1.47462095 -0.00000000 2.08261221 1
[/CIF]
| NiV7 | C2/m | 12 | monoclinic | 2/m | 6,614.251753 | false |
[CIF]
data_Ca2InCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32194017
_cell_length_b 5.32194017
_cell_length_c 3.67692868
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.27957656
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2InCu
_chemical_formula_sum 'Ca2 In1 Cu1'
_cell_volume 104.11585504
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.86046251 -1.90248286 1.83846434 1
Ca Ca1 1 1.86046251 1.90248286 1.83846434 1
Cu Cu2 1 -0.00000000 -0.00000000 0.00000000 1
In In3 1 3.72092503 -0.00000000 0.00000000 1
[/CIF]
| Ca2CuIn | Cmmm | 65 | orthorhombic | mmm | 4,123.123796 | false |
[CIF]
data_Co2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70720936
_cell_length_b 4.70720936
_cell_length_c 4.70720936
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2Rh
_chemical_formula_sum 'Co4 Rh2'
_cell_volume 73.75229625
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 4.16062458 2.49637474 2.49637475 1
Co Co1 1 2.49637474 4.16062457 2.49637475 1
Co Co2 1 2.49637474 2.49637474 4.16062458 1
Co Co3 1 4.16062457 4.16062457 4.16062458 1
Rh Rh4 1 1.66424983 1.66424983 1.66424983 1
Rh Rh5 1 -0.00000000 -0.00000000 -0.00000000 1
[/CIF]
| Co4Rh2 | Fd-3m | 227 | cubic | m-3m | 9,941.394826 | false |
[CIF]
data_HfGeW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40816749
_cell_length_b 3.40816749
_cell_length_c 5.90577494
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGeW2
_chemical_formula_sum 'Hf1 Ge1 W2'
_cell_volume 68.59915270
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 2.95288747 1
W W2 1 1.70408375 1.70408375 4.60181763 1
W W3 1 1.70408375 1.70408375 1.30395731 1
[/CIF]
| GeHfW2 | P4/mmm | 123 | tetragonal | 4/mmm | 14,979.167744 | false |
[CIF]
data_ReTcPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41679563
_cell_length_b 4.41679563
_cell_length_c 4.41679563
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReTcPb
_chemical_formula_sum 'Re1 Tc1 Pb1'
_cell_volume 60.92659607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.12314614 3.12314614 3.12314614 1
Re Re1 1 1.56157307 1.56157307 1.56157307 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| PbReTc | F-43m | 216 | cubic | -43m | 13,417.872561 | false |
[CIF]
data_ZrTaIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91378488
_cell_length_b 4.91378488
_cell_length_c 4.91378488
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTaIn2
_chemical_formula_sum 'Zr1 Ta1 In2'
_cell_volume 83.89448668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.21185592 5.21185592 5.21185592 1
In In1 1 1.73728531 1.73728531 1.73728531 1
Ta Ta2 1 3.47457061 3.47457061 3.47457061 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| In2TaZr | Fm-3m | 225 | cubic | m-3m | 9,932.376032 | false |
[CIF]
data_TlMoCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14578401
_cell_length_b 3.14578401
_cell_length_c 8.03980462
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlMoCl
_chemical_formula_sum 'Tl1 Mo1 Cl1'
_cell_volume 68.90233329
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74045628 1
Mo Mo1 1 0.00000000 1.81621925 2.34265950 1
Tl Tl2 1 1.57289201 0.90810962 4.95668885 1
[/CIF]
| ClMoTl | P3m1 | 156 | trigonal | 3m | 8,092.655899 | false |
[CIF]
data_K2SiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82777030
_cell_length_b 3.82777030
_cell_length_c 10.52202899
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.57552197
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SiPb
_chemical_formula_sum 'K2 Si1 Pb1'
_cell_volume 154.10865004
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.66917400 0.00000000 0.93817325 1
K K1 1 0.00000000 0.00000000 7.09414345 1
Pb Pb2 1 2.66917400 0.00000000 4.52139109 1
Si Si3 1 0.00000000 0.00000000 3.22933570 1
[/CIF]
| K2PbSi | Cmm2 | 35 | orthorhombic | mm2 | 3,377.80698 | false |
[CIF]
data_ZnInPtPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93412619
_cell_length_b 4.93412619
_cell_length_c 4.93412619
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnInPtPb
_chemical_formula_sum 'Zn1 In1 Pt1 Pb1'
_cell_volume 84.94068517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 1.74447705 1.74447705 1.74447705 1
Pb Pb1 1 5.23343114 5.23343114 5.23343114 1
Pt Pt2 1 3.48895409 3.48895409 3.48895409 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| InPbPtZn | F-43m | 216 | cubic | -43m | 11,387.171114 | false |
[CIF]
data_MgPtRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26551698
_cell_length_b 3.26551698
_cell_length_c 5.68120884
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPtRh2
_chemical_formula_sum 'Mg1 Pt1 Rh2'
_cell_volume 60.58214510
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 0.00000000 0.00000000 2.84060442 1
Rh Rh2 1 1.63275849 1.63275849 4.23460411 1
Rh Rh3 1 1.63275849 1.63275849 1.44660473 1
[/CIF]
| MgPtRh2 | P4/mmm | 123 | tetragonal | 4/mmm | 11,654.60896 | false |
[CIF]
data_YSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64972820
_cell_length_b 5.64972820
_cell_length_c 3.37902846
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSb
_chemical_formula_sum 'Y2 Sb2'
_cell_volume 107.85665812
_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
Sb Sb0 1 2.82486410 2.82486410 0.00000000 1
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
Y Y2 1 2.82486410 0.00000000 1.54462764 1
Y Y3 1 0.00000000 2.82486410 1.83440082 1
[/CIF]
| Sb2Y2 | P4/nmm | 129 | tetragonal | 4/mmm | 6,486.736749 | false |
[CIF]
data_Sc2ZnTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50580811
_cell_length_b 4.50580811
_cell_length_c 3.47899286
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2ZnTc
_chemical_formula_sum 'Sc2 Zn1 Tc1'
_cell_volume 70.63158013
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 2.25290406 1.73949643 1
Sc Sc1 1 2.25290406 0.00000000 1.73949643 1
Tc Tc2 1 2.25290406 2.25290406 0.00000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Sc2TcZn | P4/mmm | 123 | tetragonal | 4/mmm | 5,976.370429 | false |
[CIF]
data_Re2TcTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06598990
_cell_length_b 3.06598990
_cell_length_c 6.99592729
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2TcTe
_chemical_formula_sum 'Re2 Tc1 Te1'
_cell_volume 65.76377380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.00000000 0.00000000 0.12559040 1
Re Re1 1 1.53299495 1.53299495 1.72895031 1
Tc Tc2 1 0.00000000 0.00000000 3.44909982 1
Te Te3 1 1.53299495 1.53299495 5.19025033 1
[/CIF]
| Re2TcTe | P4mm | 99 | tetragonal | 4mm | 15,122.769459 | false |
[CIF]
data_BaCaZrSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60654889
_cell_length_b 5.60654889
_cell_length_c 5.60654889
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaZrSn
_chemical_formula_sum 'Ba1 Ca1 Zr1 Sn1'
_cell_volume 124.61543657
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 1.98221437 1.98221437 1.98221437 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 3.96442874 3.96442874 3.96442874 1
Zr Zr3 1 5.94664311 5.94664311 5.94664311 1
[/CIF]
| BaCaSnZr | F-43m | 216 | cubic | -43m | 5,161.411453 | false |
[CIF]
data_NaW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86881973
_cell_length_b 2.86881973
_cell_length_c 10.91083818
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.27839297
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaW
_chemical_formula_sum 'Na2 W2'
_cell_volume 83.09443749
_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
Na Na0 1 1.59844083 1.19112484 1.65660184 1
Na Na1 1 1.59844083 -1.19112484 9.25423634 1
W W2 1 1.59844083 1.19112484 6.46067084 1
W W3 1 1.59844083 -1.19112484 4.45016734 1
[/CIF]
| Na2W2 | Cmme | 67 | orthorhombic | mmm | 8,266.471798 | false |
[CIF]
data_AlCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.61952807
_cell_length_b 4.03933699
_cell_length_c 4.82648405
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.38901187
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCoSi2
_chemical_formula_sum 'Al1 Co1 Si2'
_cell_volume 50.23254937
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.87458286 0.00000000 2.37367951 1
Si Si2 1 0.02567356 2.01966849 3.52063589 1
Si Si3 1 1.72349217 2.01966849 1.22672313 1
[/CIF]
| AlCoSi2 | P2/m | 10 | monoclinic | 2/m | 4,696.932853 | false |
[CIF]
data_Al2TlBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29719731
_cell_length_b 4.04422314
_cell_length_c 7.77027840
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.80491361
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2TlBi
_chemical_formula_sum 'Al2 Tl1 Bi1'
_cell_volume 102.88364602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16279127 2.02211157 0.55803704 1
Al Al1 1 1.84098914 0.00000000 1.43609954 1
Bi Bi2 1 1.49609618 2.02211157 3.56312395 1
Tl Tl3 1 0.06487916 0.00000000 6.01604874 1
[/CIF]
| Al2BiTl | Pm | 6 | monoclinic | m | 7,542.640648 | false |
[CIF]
data_ScSi2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56780369
_cell_length_b 3.56780369
_cell_length_c 5.45149210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSi2As
_chemical_formula_sum 'Sc1 Si2 As1'
_cell_volume 69.39325955
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.78390184 1.78390184 2.72314285 1
Sc Sc1 1 0.00000000 0.00000000 4.03227382 1
Si Si2 1 1.78390184 1.78390184 0.16015453 1
Si Si3 1 0.00000000 0.00000000 1.26166695 1
[/CIF]
| AsScSi2 | P4mm | 99 | tetragonal | 4mm | 4,212.735267 | false |
[CIF]
data_TlGaSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88776325
_cell_length_b 4.88776325
_cell_length_c 4.88776325
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlGaSnIr
_chemical_formula_sum 'Tl1 Ga1 Sn1 Ir1'
_cell_volume 82.56870775
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Ir Ir1 1 5.18425581 5.18425581 5.18425581 1
Sn Sn2 1 3.45617054 3.45617054 3.45617054 1
Tl Tl3 1 1.72808527 1.72808527 1.72808527 1
[/CIF]
| GaIrSnTl | F-43m | 216 | cubic | -43m | 11,765.603173 | false |
[CIF]
data_Ga6CuSb7(TeCl3)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.95710100
_cell_length_b 12.35704730
_cell_length_c 12.74825746
_cell_angle_alpha 112.41564415
_cell_angle_beta 111.69998134
_cell_angle_gamma 99.87049443
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga6CuSb7(TeCl3)8
_chemical_formula_sum 'Ga6 Cu1 Sb7 Te8 Cl24'
_cell_volume 1507.07388997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -5.00636926 4.11035022 8.29382940 1
Ga Ga1 1 10.13158026 2.30938778 2.05927360 1
Ga Ga2 1 -2.53717566 7.32758725 4.03063900 1
Ga Ga3 1 7.66238666 -0.90784925 6.32246400 1
Ga Ga4 1 3.09276565 0.66104108 2.52512182 1
Ga Ga5 1 2.03244535 5.75869692 7.82798118 1
Cu Cu6 1 0.00000000 0.00000000 0.00000000 1
Sb Sb7 1 4.91941700 6.08706750 0.00000000 1
Sb Sb8 1 5.03380119 7.64844364 3.75825921 1
Sb Sb9 1 0.09140981 -1.22870564 6.59484379 1
Sb Sb10 1 3.19725149 1.33615665 7.70826825 1
Sb Sb11 1 1.92795951 5.08358135 2.64483475 1
Sb Sb12 1 2.98820548 -2.44221869 9.35186476 1
Sb Sb13 1 2.13700552 8.86195669 1.00123824 1
Te Te14 1 7.97025433 5.99153051 0.04734474 1
Te Te15 1 -2.84504333 0.42820749 10.30575826 1
Te Te16 1 5.05405081 8.91212753 1.16570763 1
Te Te17 1 0.07116019 -2.49238953 9.18739537 1
Te Te18 1 0.31466829 1.52588363 7.53092995 1
Te Te19 1 4.81054271 4.89385437 2.82217305 1
Te Te20 1 2.11953670 7.78154562 3.75037015 1
Te Te21 1 3.00567430 -1.36180762 6.60273285 1
Cl Cl22 1 -5.29494582 6.31343571 8.84525637 1
Cl Cl23 1 10.42015682 0.10630229 1.50784663 1
Cl Cl24 1 -2.81330733 3.82494934 8.19183063 1
Cl Cl25 1 7.93851833 2.59478866 2.16127237 1
Cl Cl26 1 5.87311467 3.65820615 6.46700367 1
Cl Cl27 1 -0.74790367 2.76153185 3.88609933 1
Cl Cl28 1 -5.72676612 2.99147963 10.03795454 1
Cl Cl29 1 10.85197712 3.42825837 0.31514846 1
Cl Cl30 1 -1.36304950 7.91442004 5.82659178 1
Cl Cl31 1 6.48826050 -1.49468204 4.52651122 1
Cl Cl32 1 -1.07421277 6.63162763 2.51208727 1
Cl Cl33 1 6.19942377 -0.21188963 7.84101573 1
Cl Cl34 1 7.97815392 5.74765809 4.50365157 1
Cl Cl35 1 -2.85294292 0.67207991 5.84945143 1
Cl Cl36 1 8.29698960 9.05049968 3.25446687 1
Cl Cl37 1 -3.17177860 -2.63076168 7.09863613 1
Cl Cl38 1 3.51530323 1.70812504 4.42759768 1
Cl Cl39 1 1.60990777 4.71161296 5.92550532 1
Cl Cl40 1 2.04152303 2.15361814 1.24616160 1
Cl Cl41 1 3.08368797 4.26611986 9.10694140 1
Cl Cl42 1 1.85802982 -1.11599647 2.90521529 1
Cl Cl43 1 3.26718118 7.53573447 7.44788771 1
Cl Cl44 1 4.92755574 0.07819307 1.46866013 1
Cl Cl45 1 0.19765526 6.34154493 8.88444287 1
[/CIF]
| Cl24CuGa6Sb7Te8 | P-1 | 2 | triclinic | -1 | 3,532.330018 | true |
[CIF]
data_Ag2PSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99320491
_cell_length_b 2.99320491
_cell_length_c 8.34348699
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2PSe
_chemical_formula_sum 'Ag2 P1 Se1'
_cell_volume 74.75159969
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.49660246 1.49660246 6.49464828 1
Ag Ag1 1 1.49660246 1.49660246 1.84883871 1
P P2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.00000000 0.00000000 4.17174350 1
[/CIF]
| Ag2PSe | P4/mmm | 123 | tetragonal | 4/mmm | 7,234.467611 | false |
[CIF]
data_SrYBeMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96135761
_cell_length_b 4.96135761
_cell_length_c 4.96135761
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrYBeMo
_chemical_formula_sum 'Sr1 Y1 Be1 Mo1'
_cell_volume 86.35482279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 -0.00000000 -0.00000000 0.00000000 1
Mo Mo1 1 5.26231442 5.26231442 5.26231442 1
Sr Sr2 1 3.50820961 3.50820961 3.50820961 1
Y Y3 1 1.75410480 1.75410481 1.75410481 1
[/CIF]
| BeMoSrY | F-43m | 216 | cubic | -43m | 5,412.997956 | false |
[CIF]
data_Ta3Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04536006
_cell_length_b 6.04536006
_cell_length_c 6.04536006
_cell_angle_alpha 66.34514800
_cell_angle_beta 66.34514800
_cell_angle_gamma 66.34514800
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3Cl2
_chemical_formula_sum 'Ta6 Cl4'
_cell_volume 177.60747685
_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 12.66713197 1
Cl Cl1 1 -0.00000000 -0.00000000 8.41943811 1
Cl Cl2 1 0.00000000 0.00000000 5.63827528 1
Cl Cl3 1 0.00000000 0.00000000 1.39058142 1
Ta Ta4 1 -2.47665050 0.47017175 8.20033281 1
Ta Ta5 1 0.83114457 -2.37992812 8.20033281 1
Ta Ta6 1 1.64550592 1.90975638 8.20033281 1
Ta Ta7 1 -1.64550592 -1.90975638 5.85738058 1
Ta Ta8 1 -0.83114457 2.37992812 5.85738058 1
Ta Ta9 1 2.47665050 -0.47017175 5.85738058 1
[/CIF]
| Cl4Ta6 | R-3c | 167 | trigonal | -3m | 11,476.489949 | false |
[CIF]
data_ReTe2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67989399
_cell_length_b 4.67989399
_cell_length_c 3.40188184
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReTe2Rh
_chemical_formula_sum 'Re1 Te2 Rh1'
_cell_volume 74.50600141
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 2.33994700 2.33994700 0.00000000 1
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1
Te Te2 1 0.00000000 2.33994700 1.70094092 1
Te Te3 1 2.33994700 0.00000000 1.70094092 1
[/CIF]
| ReRhTe2 | P4/mmm | 123 | tetragonal | 4/mmm | 12,131.266658 | false |
[CIF]
data_BaMnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03183310
_cell_length_b 5.03183310
_cell_length_c 5.03183310
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMnPd
_chemical_formula_sum 'Ba1 Mn1 Pd1'
_cell_volume 90.08732393
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.55804331 3.55804331 3.55804331 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 1.77902165 1.77902165 1.77902165 1
[/CIF]
| BaMnPd | F-43m | 216 | cubic | -43m | 5,505.526907 | false |
[CIF]
data_LiMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28001415
_cell_length_b 6.28001415
_cell_length_c 5.02573000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg3
_chemical_formula_sum 'Li2 Mg6'
_cell_volume 171.65285410
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 3.14000707 1.81288393 3.76929750 1
Li Li1 1 -0.00000000 3.62576786 1.25643250 1
Mg Mg2 1 -0.00000000 1.83294345 3.76929750 1
Mg Mg3 1 1.55263148 4.52218006 3.76929750 1
Mg Mg4 1 -1.55263148 4.52218006 3.76929750 1
Mg Mg5 1 4.69263855 0.91647173 1.25643250 1
Mg Mg6 1 1.58737559 0.91647173 1.25643250 1
Mg Mg7 1 3.14000707 3.60570833 1.25643250 1
[/CIF]
| Li2Mg6 | P6_3/mmc | 194 | hexagonal | 6/mmm | 1,545.025352 | false |
[CIF]
data_Nb2TcAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57949504
_cell_length_b 4.57949504
_cell_length_c 4.57949504
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2TcAg
_chemical_formula_sum 'Nb2 Tc1 Ag1'
_cell_volume 67.91063357
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 3.23819200 3.23819200 3.23819200 1
Nb Nb1 1 1.61909600 1.61909600 1.61909600 1
Nb Nb2 1 4.85728800 4.85728800 4.85728800 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AgNb2Tc | Fm-3m | 225 | cubic | m-3m | 9,599.473337 | false |
[CIF]
data_KAl2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84891262
_cell_length_b 4.79039957
_cell_length_c 5.59521847
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAl2W
_chemical_formula_sum 'K1 Al2 W1'
_cell_volume 76.36035123
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 1.42445631 0.00000000 2.79760923 1
K K2 1 1.42445631 2.39519978 0.00000000 1
W W3 1 0.00000000 2.39519978 2.79760923 1
[/CIF]
| Al2KW | Pmmm | 47 | orthorhombic | mmm | 6,021.522257 | false |
[CIF]
data_CaBiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94005354
_cell_length_b 4.94005354
_cell_length_c 3.96171116
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBiAs2
_chemical_formula_sum 'Ca1 Bi1 As2'
_cell_volume 96.68211012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.47002677 1.98085558 1
As As1 1 2.47002677 0.00000000 1.98085558 1
Bi Bi2 1 2.47002677 2.47002677 0.00000000 1
Ca Ca3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| As2BiCa | P4/mmm | 123 | tetragonal | 4/mmm | 6,851.233281 | false |
[CIF]
data_ScTcPtW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51755429
_cell_length_b 4.51755429
_cell_length_c 4.51755429
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTcPtW
_chemical_formula_sum 'Sc1 Tc1 Pt1 W1'
_cell_volume 65.19212572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.79158991 4.79158991 4.79158991 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Tc Tc2 1 3.19439327 3.19439327 3.19439327 1
W W3 1 1.59719664 1.59719664 1.59719663 1
[/CIF]
| PtScTcW | F-43m | 216 | cubic | -43m | 13,316.129102 | false |
[CIF]
data_NaSrBeCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25819630
_cell_length_b 5.25819630
_cell_length_c 5.25819630
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrBeCr
_chemical_formula_sum 'Na1 Sr1 Be1 Cr1'
_cell_volume 102.80053804
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 3.71810626 3.71810626 3.71810626 1
Na Na2 1 1.85905313 1.85905313 1.85905313 1
Sr Sr3 1 5.57715939 5.57715939 5.57715939 1
[/CIF]
| BeCrNaSr | F-43m | 216 | cubic | -43m | 2,772.14968 | false |
[CIF]
data_Co3ReW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33345667
_cell_length_b 4.33345667
_cell_length_c 4.33345667
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3ReW
_chemical_formula_sum 'Co3 Re1 W1'
_cell_volume 81.37731853
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 2.16672834 2.16672834 2.16672834 1
Co Co1 1 2.16672834 0.00000000 2.16672834 1
Co Co2 1 2.16672834 2.16672834 0.00000000 1
Co Co3 1 0.00000000 2.16672834 2.16672834 1
W W4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Co3ReW | Pm-3m | 221 | cubic | m-3m | 11,158.63897 | false |
[CIF]
data_Sr2CaZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11103246
_cell_length_b 7.11103246
_cell_length_c 3.61125422
_cell_angle_alpha 99.32217592
_cell_angle_beta 99.32217592
_cell_angle_gamma 117.15778390
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CaZr
_chemical_formula_sum 'Sr2 Ca1 Zr1'
_cell_volume 154.43496139
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 1.29253181 3.03413105 1.71625131 1
Sr Sr2 1 1.29253181 -3.03413105 1.71625131 1
Zr Zr3 1 3.70715223 -0.00000000 0.00000000 1
[/CIF]
| CaSr2Zr | C2/m | 12 | monoclinic | 2/m | 3,296.047488 | false |
[CIF]
data_Tl5Te2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31332961
_cell_length_b 9.31332961
_cell_length_c 9.31332961
_cell_angle_alpha 120.74373441
_cell_angle_beta 120.74373441
_cell_angle_gamma 88.71657006
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl5Te2Br
_chemical_formula_sum 'Tl10 Te4 Br2'
_cell_volume 564.64040338
_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
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.00000000 0.00000000 6.65886200 1
Tl Tl2 1 1.35418829 5.95840729 4.65187433 1
Tl Tl3 1 -1.35418829 3.25003071 4.65187433 1
Tl Tl4 1 3.25003071 1.35418829 4.65187433 1
Tl Tl5 1 5.95840729 -1.35418829 4.65187433 1
Tl Tl6 1 3.25003071 -1.35418829 2.00698767 1
Tl Tl7 1 5.95840729 1.35418829 2.00698767 1
Tl Tl8 1 1.35418829 3.25003071 2.00698767 1
Tl Tl9 1 -1.35418829 5.95840729 2.00698767 1
Te Te10 1 3.16685089 -1.43736811 6.65886200 1
Te Te11 1 1.43736811 6.04158711 -0.00000000 1
Te Te12 1 1.43736811 3.16685089 6.65886200 1
Te Te13 1 3.16685089 1.43736811 -0.00000000 1
Br Br14 1 0.00000000 0.00000000 9.98829300 1
Br Br15 1 0.00000000 -0.00000000 3.32943100 1
[/CIF]
| Br2Te4Tl10 | I4/mcm | 140 | tetragonal | 4/mmm | 7,981.665998 | false |
[CIF]
data_InTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65642282
_cell_length_b 4.65642282
_cell_length_c 5.30281954
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InTc2
_chemical_formula_sum 'In2 Tc4'
_cell_volume 99.57316188
_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
In In0 1 -0.00000000 2.68838697 3.97711466 1
In In1 1 2.32821141 1.34419349 1.32570489 1
Tc Tc2 1 0.00000000 0.00000000 2.65140977 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
Tc Tc4 1 2.32821141 1.34419349 3.97711466 1
Tc Tc5 1 0.00000000 2.68838697 1.32570489 1
[/CIF]
| In2Tc4 | P6_3/mmc | 194 | hexagonal | 6/mmm | 10,427.207143 | false |
[CIF]
data_ZnCrSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93063611
_cell_length_b 4.93063611
_cell_length_c 4.93063611
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCrSn2
_chemical_formula_sum 'Zn1 Cr1 Sn2'
_cell_volume 84.76056803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 5.22972934 5.22972934 5.22972935 1
Sn Sn2 1 1.74324312 1.74324312 1.74324312 1
Zn Zn3 1 3.48648623 3.48648623 3.48648623 1
[/CIF]
| CrSn2Zn | Fm-3m | 225 | cubic | m-3m | 6,950.788538 | false |
[CIF]
data_Na3BeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42771315
_cell_length_b 5.42771315
_cell_length_c 5.42771315
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3BeIr
_chemical_formula_sum 'Na3 Be1 Ir1'
_cell_volume 159.90080955
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.71385658 0.00000000 2.71385658 1
Na Na1 1 2.71385658 2.71385658 0.00000000 1
Na Na2 1 0.00000000 2.71385658 2.71385658 1
Ir Ir3 1 2.71385658 2.71385658 2.71385658 1
Be Be4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BeIrNa3 | Pm-3m | 221 | cubic | m-3m | 2,805.959203 | false |
[CIF]
data_ScAlP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41259377
_cell_length_b 4.41259377
_cell_length_c 4.41259377
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlP
_chemical_formula_sum 'Sc1 Al1 P1'
_cell_volume 60.75287653
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
P P1 1 4.68026247 4.68026247 4.68026247 1
Sc Sc2 1 1.56008749 1.56008749 1.56008749 1
[/CIF]
| AlPSc | F-43m | 216 | cubic | -43m | 2,812.839468 | false |
[CIF]
data_FeTcW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71407778
_cell_length_b 4.71407778
_cell_length_c 4.76992344
_cell_angle_alpha 100.74133921
_cell_angle_beta 100.74133921
_cell_angle_gamma 34.09298824
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeTcW2
_chemical_formula_sum 'Fe1 Tc1 W2'
_cell_volume 58.27695886
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Tc Tc1 1 4.04205117 -0.00000000 2.33920674 1
W W2 1 6.42996307 -0.00000000 1.12549519 1
W W3 1 1.65413927 -0.00000000 3.55291828 1
[/CIF]
| FeTcW2 | C2/m | 12 | monoclinic | 2/m | 14,886.113382 | false |
[CIF]
data_Be3AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25040915
_cell_length_b 4.25040915
_cell_length_c 4.25040915
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3AlCu
_chemical_formula_sum 'Be3 Al1 Cu1'
_cell_volume 76.78779795
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 2.12520457 0.00000000 1
Be Be1 1 0.00000000 0.00000000 2.12520457 1
Be Be2 1 2.12520457 0.00000000 0.00000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 2.12520457 2.12520457 2.12520457 1
[/CIF]
| AlBe3Cu | Pm-3m | 221 | cubic | m-3m | 2,542.327824 | false |
[CIF]
data_LaCoHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63382558
_cell_length_b 5.63382558
_cell_length_c 5.63382558
_cell_angle_alpha 134.59126327
_cell_angle_beta 134.59126327
_cell_angle_gamma 66.16595176
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoHg2
_chemical_formula_sum 'La1 Co1 Hg2'
_cell_volume 89.28406345
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 -0.00000000 1
Hg Hg1 1 2.17452359 -0.00000000 2.36023754 1
Hg Hg2 1 0.00000000 2.17452359 2.36023754 1
La La3 1 0.00000000 -0.00000000 4.72047508 1
[/CIF]
| CoHg2La | I4/mmm | 139 | tetragonal | 4/mmm | 11,140.777608 | false |
[CIF]
data_HfVC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15453990
_cell_length_b 3.15453990
_cell_length_c 4.39063882
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfVC2
_chemical_formula_sum 'Hf1 V1 C2'
_cell_volume 43.69178247
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.57726995 1.57726995 2.19531941 1
C C1 1 0.00000000 0.00000000 0.00000000 1
Hf Hf2 1 1.57726995 1.57726995 0.00000000 1
V V3 1 0.00000000 0.00000000 2.19531941 1
[/CIF]
| C2HfV | P4/mmm | 123 | tetragonal | 4/mmm | 9,632.668163 | false |
[CIF]
data_KLa4W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53683568
_cell_length_b 6.53683568
_cell_length_c 6.53683568
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLa4W
_chemical_formula_sum 'K1 La4 W1'
_cell_volume 197.50937153
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.72615364 5.72615364 3.51832804 1
La La2 1 5.72615364 3.51832804 5.72615364 1
La La3 1 3.51832804 5.72615364 5.72615364 1
La La4 1 3.51832804 3.51832804 3.51832804 1
W W5 1 6.93336126 6.93336126 6.93336126 1
[/CIF]
| KLa4W | F-43m | 216 | cubic | -43m | 6,545.662034 | false |
[CIF]
data_Li6FeO5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53055200
_cell_length_b 5.62061638
_cell_length_c 10.54690067
_cell_angle_alpha 88.61353990
_cell_angle_beta 89.86866436
_cell_angle_gamma 60.90644674
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6FeO5F
_chemical_formula_sum 'Li12 Fe2 O10 F2'
_cell_volume 286.38483051
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 1.01085211 1.78293025 8.03859424 1
Li Li1 1 2.82389557 1.88104536 9.79507965 1
Li Li2 1 2.64350613 1.71889360 4.55841275 1
Li Li3 1 3.41840787 3.73222644 8.05522086 1
Li Li4 1 6.35363909 5.00020682 7.82574826 1
Li Li5 1 4.46122006 2.04993706 6.70311962 1
Li Li6 1 4.65564592 4.79431561 2.66034280 1
Li Li7 1 4.56246266 1.66825386 2.73357582 1
Li Li8 1 5.45252577 3.52839750 9.82961915 1
Li Li9 1 5.53994780 3.35044824 4.48580178 1
Li Li10 1 1.07221289 1.90070989 1.44759094 1
Li Li11 1 2.03871403 3.62410733 2.70542550 1
Fe Fe12 1 5.48687563 0.00760996 0.00844510 1
Fe Fe13 1 2.74439025 5.04249142 5.27989399 1
O O14 1 0.16075774 0.18906448 1.80627037 1
O O15 1 5.49828322 0.37757683 7.07010708 1
O O16 1 4.42592209 4.90387643 4.69627554 1
O O17 1 1.95486151 3.56337602 4.62230450 1
O O18 1 2.88025966 1.87561428 7.73803944 1
O O19 1 3.49687203 3.67162561 10.03094142 1
O O20 1 4.59572518 1.61214616 4.80517618 1
O O21 1 5.70498048 3.22681707 2.47722863 1
O O22 1 6.37606063 1.82408791 10.08339381 1
O O23 1 6.62878065 5.14169620 9.76890091 1
F F24 1 2.68273396 1.70518206 2.46364899 1
F F25 1 5.38701790 3.36986156 7.72925696 1
[/CIF]
| F2Fe2Li12O10 | P1 | 1 | triclinic | 1 | 2,278.565858 | false |
[CIF]
data_FeSn2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08830880
_cell_length_b 5.08830880
_cell_length_c 5.08830880
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSn2Sb
_chemical_formula_sum 'Fe1 Sn2 Sb1'
_cell_volume 93.15483117
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 -0.00000000 0.00000000 1
Sb Sb1 1 1.79898883 1.79898883 1.79898883 1
Sn Sn2 1 3.59797766 3.59797766 3.59797766 1
Sn Sn3 1 5.39696649 5.39696649 5.39696649 1
[/CIF]
| FeSbSn2 | F-43m | 216 | cubic | -43m | 7,398.062103 | false |
[CIF]
data_SnTe2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90514852
_cell_length_b 8.90514852
_cell_length_c 8.90514852
_cell_angle_alpha 24.12105499
_cell_angle_beta 24.12105499
_cell_angle_gamma 24.12105499
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnTe2Ru
_chemical_formula_sum 'Sn1 Te2 Ru1'
_cell_volume 103.64647635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00000000 1
Sn Sn1 1 -0.00000000 -0.00000000 12.96311338 1
Te Te2 1 -0.00000000 -0.00000000 7.05211568 1
Te Te3 1 -0.00000000 -0.00000000 18.87411108 1
[/CIF]
| RuSnTe2 | R-3m | 166 | trigonal | -3m | 7,609.741047 | false |
[CIF]
data_HgP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08436113
_cell_length_b 5.08436113
_cell_length_c 5.08436113
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgP3
_chemical_formula_sum 'Hg1 P3'
_cell_volume 131.43443714
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
P P1 1 2.54218056 0.00000000 0.00000000 1
P P2 1 0.00000000 2.54218056 0.00000000 1
P P3 1 0.00000000 0.00000000 2.54218056 1
[/CIF]
| HgP3 | Pm-3m | 221 | cubic | m-3m | 3,708.213521 | false |
[CIF]
data_CaC5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29357606
_cell_length_b 3.29357606
_cell_length_c 6.07333034
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaC5
_chemical_formula_sum 'Ca1 C5'
_cell_volume 65.88132095
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 1.34491750 1
C C1 1 0.00000000 0.00000000 4.72841284 1
C C2 1 1.64678803 1.64678803 0.68474127 1
C C3 1 1.64678803 1.64678803 5.38858907 1
C C4 1 0.00000000 0.00000000 0.00000000 1
Ca Ca5 1 1.64678803 1.64678803 3.03666517 1
[/CIF]
| C5Ca | P4/mmm | 123 | tetragonal | 4/mmm | 2,523.815023 | false |
[CIF]
data_YCd2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35936799
_cell_length_b 3.35936799
_cell_length_c 7.41364440
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCd2Ni
_chemical_formula_sum 'Y1 Cd2 Ni1'
_cell_volume 83.66559599
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15629630 1
Cd Cd1 1 1.67968399 1.67968399 2.10963696 1
Ni Ni2 1 0.00000000 0.00000000 3.63844178 1
Y Y3 1 1.67968399 1.67968399 5.21609156 1
[/CIF]
| Cd2NiY | P4mm | 99 | tetragonal | 4mm | 7,391.583305 | false |
[CIF]
data_CdPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48100073
_cell_length_b 3.48100073
_cell_length_c 7.50546957
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPbAu2
_chemical_formula_sum 'Cd1 Pb1 Au2'
_cell_volume 90.94652240
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 0.00000000 0.00000000 0.22413839 1
Au Au1 1 1.74050036 1.74050036 1.81583293 1
Cd Cd2 1 0.00000000 0.00000000 3.34941262 1
Pb Pb3 1 1.74050036 1.74050036 5.86882050 1
[/CIF]
| Au2CdPb | P4mm | 99 | tetragonal | 4mm | 13,028.182779 | false |
[CIF]
data_MnCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64417191
_cell_length_b 4.64417191
_cell_length_c 4.64417191
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCo5
_chemical_formula_sum 'Mn1 Co5'
_cell_volume 70.82879674
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.10780260 4.10780260 2.46004830 1
Co Co1 1 4.92588818 4.92588818 4.92588818 1
Co Co2 1 2.46004830 4.10780260 4.10780260 1
Co Co3 1 2.46004830 2.46004830 2.46004830 1
Co Co4 1 4.10780260 2.46004830 4.10780260 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Co5Mn | F-43m | 216 | cubic | -43m | 8,196.258581 | false |
[CIF]
data_SrHfVCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80529797
_cell_length_b 4.80529797
_cell_length_c 4.80529797
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHfVCr
_chemical_formula_sum 'Sr1 Hf1 V1 Cr1'
_cell_volume 78.45957849
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 5.09678817 5.09678817 5.09678817 1
Hf Hf1 1 1.69892939 1.69892939 1.69892939 1
Sr Sr2 1 3.39785878 3.39785878 3.39785878 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CrHfSrV | F-43m | 216 | cubic | -43m | 7,810.620055 | false |
[CIF]
data_VBi2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49759457
_cell_length_b 7.49759457
_cell_length_c 7.49759457
_cell_angle_alpha 27.48081905
_cell_angle_beta 27.48081905
_cell_angle_gamma 27.48081905
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBi2B
_chemical_formula_sum 'V1 Bi2 B1'
_cell_volume 79.21134858
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 -0.00000000 -0.00000000 -0.00000000 1
Bi Bi1 1 0.00000000 0.00000000 5.61329697 1
Bi Bi2 1 0.00000000 -0.00000000 16.01696083 1
V V3 1 0.00000000 0.00000000 10.81512890 1
[/CIF]
| BBi2V | R-3m | 166 | trigonal | -3m | 10,056.421085 | false |
[CIF]
data_HfMnNbOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48264694
_cell_length_b 4.48264694
_cell_length_c 4.48264694
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMnNbOs
_chemical_formula_sum 'Hf1 Mn1 Nb1 Os1'
_cell_volume 63.69254553
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.58485503 1.58485503 1.58485502 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Nb Nb2 1 4.75456508 4.75456508 4.75456508 1
Os Os3 1 3.16971005 3.16971005 3.16971005 1
[/CIF]
| HfMnNbOs | F-43m | 216 | cubic | -43m | 13,467.438003 | false |
[CIF]
data_ThBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42148400
_cell_length_b 4.42148400
_cell_length_c 4.42148400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThBiO3
_chemical_formula_sum 'Th1 Bi1 O3'
_cell_volume 86.43789326
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.00000000 1
O O1 1 0.00000000 0.00000000 2.21074200 1
O O2 1 2.21074200 0.00000000 0.00000000 1
O O3 1 0.00000000 2.21074200 0.00000000 1
Th Th4 1 2.21074200 2.21074200 2.21074200 1
[/CIF]
| BiO3Th | Pm-3m | 221 | cubic | m-3m | 9,394.389862 | false |
[CIF]
data_YZnFePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67247229
_cell_length_b 4.67247229
_cell_length_c 4.67247229
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZnFePd
_chemical_formula_sum 'Y1 Zn1 Fe1 Pd1'
_cell_volume 72.13154012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 4.95590526 4.95590526 4.95590526 1
Y Y2 1 3.30393684 3.30393684 3.30393684 1
Zn Zn3 1 1.65196842 1.65196842 1.65196842 1
[/CIF]
| FePdYZn | F-43m | 216 | cubic | -43m | 7,287.312209 | false |
[CIF]
data_Zr2Si2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44054394
_cell_length_b 8.44054394
_cell_length_c 8.44054394
_cell_angle_alpha 156.47756414
_cell_angle_beta 156.47756414
_cell_angle_gamma 33.50810636
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Si2Ag
_chemical_formula_sum 'Zr2 Si2 Ag1'
_cell_volume 95.69385317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.00000000 1.72046506 4.04112553 1
Si Si2 1 1.72046506 0.00000000 4.04112553 1
Zr Zr3 1 0.00000000 0.00000000 9.92423066 1
Zr Zr4 1 -0.00000000 0.00000000 6.24027144 1
[/CIF]
| AgSi2Zr2 | I4/mmm | 139 | tetragonal | 4/mmm | 6,012.460703 | false |
[CIF]
data_K2NaZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20699777
_cell_length_b 6.60451136
_cell_length_c 7.42085552
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.21165437
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaZr
_chemical_formula_sum 'K2 Na1 Zr1'
_cell_volume 156.25576785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15012963 3.30225568 5.45672143 1
K K1 1 2.25391991 3.30225568 1.92056607 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 1.20202477 0.00000000 3.68864375 1
[/CIF]
| K2NaZr | P2/m | 10 | monoclinic | 2/m | 2,044.756103 | false |
[CIF]
data_Sc2AlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33681032
_cell_length_b 3.33681032
_cell_length_c 7.10752424
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2AlAu
_chemical_formula_sum 'Sc2 Al1 Au1'
_cell_volume 79.13732926
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.00000000 0.00000000 3.55376212 1
Sc Sc2 1 1.66840516 1.66840516 5.30255702 1
Sc Sc3 1 1.66840516 1.66840516 1.80496722 1
[/CIF]
| AlAuSc2 | P4/mmm | 123 | tetragonal | 4/mmm | 6,585.724875 | false |
[CIF]
data_Mg2MnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21986792
_cell_length_b 5.21986792
_cell_length_c 5.19745027
_cell_angle_alpha 101.30765023
_cell_angle_beta 101.30765023
_cell_angle_gamma 35.58964499
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2MnIn
_chemical_formula_sum 'Mg2 Mn1 In1'
_cell_volume 80.65010900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 7.25133658 -0.00000000 1.34218741 1
Mg Mg1 1 -1.04845832 0.00000000 5.06501506 1
Mg Mg2 1 1.60795631 0.00000000 3.75454397 1
Mn Mn3 1 4.42379817 0.00000000 2.55338506 1
[/CIF]
| InMg2Mn | Cm | 8 | monoclinic | m | 4,496.030483 | false |
[CIF]
data_TiNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11606950
_cell_length_b 3.11606950
_cell_length_c 8.66040113
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNiSb2
_chemical_formula_sum 'Ti1 Ni1 Sb2'
_cell_volume 84.09153498
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.55803475 1.55803475 6.18382658 1
Sb Sb1 1 0.00000000 0.00000000 7.89532545 1
Sb Sb2 1 1.55803475 1.55803475 2.74133670 1
Ti Ti3 1 0.00000000 0.00000000 4.83051410 1
[/CIF]
| NiSb2Ti | P4mm | 99 | tetragonal | 4mm | 6,913.208612 | false |
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