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_V6O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30036600
_cell_length_b 3.74320100
_cell_length_c 12.15976556
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.84836674
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O13
_chemical_formula_sum 'V12 O26'
_cell_volume 460.45735914
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 2.70052699 2.80740075 5.53431278 1
V V1 1 6.45493252 2.80740075 0.43299759 1
V V2 1 1.55683848 0.93580025 11.50945741 1
V V3 1 5.31124401 0.93580025 6.40814222 1
V V4 1 3.37538685 2.80740075 1.94344347 1
V V5 1 4.63638415 0.93580025 9.99901153 1
V V6 1 5.78036452 2.80740075 4.02444014 1
V V7 1 2.23140648 0.93580025 7.91801486 1
V V8 1 10.04784767 2.80740075 1.22949963 1
V V9 1 -0.90745856 2.80740075 4.77974071 1
V V10 1 -2.03607667 0.93580025 10.71295537 1
V V11 1 8.91922956 0.93580025 7.16271429 1
O O12 1 0.58050323 0.93580025 7.60600628 1
O O13 1 1.72851182 2.80740075 1.61976711 1
O O14 1 7.43126777 2.80740075 4.33644872 1
O O15 1 6.28325918 0.93580025 10.32268789 1
O O16 1 1.06779059 2.80740075 5.09068641 1
O O17 1 8.09456176 2.80740075 0.86403662 1
O O18 1 -0.08279076 0.93580025 11.07841838 1
O O19 1 6.94398041 0.93580025 6.85176859 1
O O20 1 3.50260590 2.80740075 3.70370163 1
O O21 1 2.35763902 0.93580025 9.67944337 1
O O22 1 4.50916510 0.93580025 8.23875337 1
O O23 1 5.65413198 2.80740075 2.26301163 1
O O24 1 2.51917036 2.80740075 7.52589629 1
O O25 1 3.67037138 0.93580025 1.55422692 1
O O26 1 5.49260064 0.93580025 4.41655871 1
O O27 1 4.34139962 2.80740075 10.38822808 1
O O28 1 4.93714486 2.80740075 5.92950056 1
O O29 1 3.07462614 0.93580025 6.01295444 1
O O30 1 3.79029860 0.93580025 11.90118188 1
O O31 1 4.22147240 2.80740075 0.04127312 1
O O32 1 -0.55871410 2.80740075 2.93442839 1
O O33 1 8.57048510 0.93580025 9.00802661 1
O O34 1 10.14333669 0.93580025 0.79399412 1
O O35 1 -1.30415632 2.80740075 6.82707160 1
O O36 1 9.31592732 0.93580025 5.11538340 1
O O37 1 -2.13156569 2.80740075 11.14846088 1
[/CIF]
| O26V12 | P2_1/m | 11 | monoclinic | 2/m | 3,704.669985 | false |
[CIF]
data_TlFe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00509668
_cell_length_b 9.00509668
_cell_length_c 9.00509668
_cell_angle_alpha 20.55037070
_cell_angle_beta 20.55037070
_cell_angle_gamma 20.55037070
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlFe2Pb
_chemical_formula_sum 'Tl1 Fe2 Pb1'
_cell_volume 78.76179652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.61994514 1
Fe Fe1 1 -0.00000000 -0.00000000 19.81608589 1
Pb Pb2 1 -0.00000000 -0.00000000 13.21801551 1
Tl Tl3 1 -0.00000000 -0.00000000 -0.00000000 1
[/CIF]
| Fe2PbTl | R-3m | 166 | trigonal | -3m | 11,032.1983 | false |
[CIF]
data_ScAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13058449
_cell_length_b 3.83257710
_cell_length_c 5.52587820
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.52364057
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAs3
_chemical_formula_sum 'Sc1 As3'
_cell_volume 82.44926221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 2.48004726 1.91628855 1.19066873 1
As As1 1 1.14192969 0.00000000 2.60408027 1
As As2 1 -0.19618789 1.91628855 4.01749182 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| As3Sc | P2/m | 10 | monoclinic | 2/m | 5,432.210881 | false |
[CIF]
data_LiCaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54778753
_cell_length_b 7.54778753
_cell_length_c 7.54778753
_cell_angle_alpha 152.62174401
_cell_angle_beta 152.62174401
_cell_angle_gamma 39.10603818
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCaCl
_chemical_formula_sum 'Li1 Ca1 Cl1'
_cell_volume 90.77158956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 13.89191687 1
Cl Cl1 1 -0.00000000 0.00000000 5.32592636 1
Li Li2 1 0.00000000 -0.00000000 9.23224957 1
[/CIF]
| CaClLi | I4mm | 107 | tetragonal | 4mm | 1,508.709703 | false |
[CIF]
data_In2SiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84089294
_cell_length_b 4.15001615
_cell_length_c 5.41908234
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2SiP
_chemical_formula_sum 'In2 Si1 P1'
_cell_volume 86.37891382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.92044647 0.00000000 2.70954117 1
In In1 1 1.92044647 2.07500807 0.00000000 1
P P2 1 0.00000000 2.07500807 2.70954117 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| In2PSi | Pmmm | 47 | orthorhombic | mmm | 5,549.84706 | false |
[CIF]
data_Sc2TiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31995672
_cell_length_b 3.31995672
_cell_length_c 7.19404021
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TiGe
_chemical_formula_sum 'Sc2 Ti1 Ge1'
_cell_volume 79.29352141
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 3.59702010 1
Sc Sc1 1 1.65997836 1.65997836 5.28913282 1
Sc Sc2 1 1.65997836 1.65997836 1.90490739 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| GeSc2Ti | P4/mmm | 123 | tetragonal | 4/mmm | 4,406.522392 | false |
[CIF]
data_LaCdCoPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83189499
_cell_length_b 4.83189499
_cell_length_c 4.83189499
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCdCoPd
_chemical_formula_sum 'La1 Cd1 Co1 Pd1'
_cell_volume 79.76960892
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.70833286 1.70833286 1.70833286 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
La La2 1 5.12499857 5.12499857 5.12499857 1
Pd Pd3 1 3.41666571 3.41666571 3.41666571 1
[/CIF]
| CdCoLaPd | F-43m | 216 | cubic | -43m | 8,673.682446 | false |
[CIF]
data_Ba2Be
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55858755
_cell_length_b 8.55858755
_cell_length_c 5.50208315
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Be
_chemical_formula_sum 'Ba6 Be3'
_cell_volume 349.02937268
_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
Ba Ba0 1 2.24181721 0.00000000 2.75104158 1
Ba Ba1 1 -1.12090860 1.94147065 2.75104158 1
Ba Ba2 1 3.15838517 5.47048359 2.75104158 1
Ba Ba3 1 5.08359419 0.00000000 0.00000000 1
Ba Ba4 1 -2.54179709 4.40252171 0.00000000 1
Ba Ba5 1 1.73749668 3.00943253 0.00000000 1
Be Be6 1 0.00000000 4.94130283 2.75104158 1
Be Be7 1 4.27929378 2.47065141 2.75104158 1
Be Be8 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ba6Be3 | P-62m | 189 | hexagonal | -6m2 | 4,048.703178 | false |
[CIF]
data_KTlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01686813
_cell_length_b 4.15188726
_cell_length_c 6.09928908
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTlNi2
_chemical_formula_sum 'K1 Tl1 Ni2'
_cell_volume 76.39784299
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 1.50843407 2.07594363 1.55752995 1
Ni Ni2 1 1.50843407 2.07594363 4.54175913 1
Tl Tl3 1 0.00000000 0.00000000 3.04964454 1
[/CIF]
| KNi2Tl | Pmmm | 47 | orthorhombic | mmm | 7,843.625587 | false |
[CIF]
data_Cu2PtPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65952267
_cell_length_b 4.65952267
_cell_length_c 3.14271011
_cell_angle_alpha 91.68256072
_cell_angle_beta 91.68256072
_cell_angle_gamma 105.12047736
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2PtPb
_chemical_formula_sum 'Cu2 Pt1 Pb1'
_cell_volume 65.79275838
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 1.34043059 -1.84981403 1.56952119 1
Cu Cu1 1 1.34043059 1.84981403 1.56952119 1
Pb Pb2 1 2.83264959 0.00000000 0.00000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Cu2PbPt | C2/m | 12 | monoclinic | 2/m | 13,360.885765 | false |
[CIF]
data_CaCrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83609807
_cell_length_b 5.83609807
_cell_length_c 5.83609807
_cell_angle_alpha 149.32652262
_cell_angle_beta 144.35195786
_cell_angle_gamma 47.72413599
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCrRh
_chemical_formula_sum 'Ca1 Cr1 Rh1'
_cell_volume 58.86932157
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05658307 1
Cr Cr1 1 -0.00000000 -0.00000000 3.10228587 1
Rh Rh2 1 0.00000000 0.00000000 7.51561103 1
[/CIF]
| CaCrRh | Imm2 | 44 | orthorhombic | mm2 | 5,499.829697 | false |
[CIF]
data_MgFeNiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27304131
_cell_length_b 4.27304131
_cell_length_c 4.27304131
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFeNiPd
_chemical_formula_sum 'Mg1 Fe1 Ni1 Pd1'
_cell_volume 55.16914811
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 1.51074824 1.51074825 1.51074825 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 3.02149649 3.02149649 3.02149649 1
Pd Pd3 1 4.53224474 4.53224474 4.53224474 1
[/CIF]
| FeMgNiPd | F-43m | 216 | cubic | -43m | 7,382.19587 | false |
[CIF]
data_TaVReSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55023840
_cell_length_b 4.55023840
_cell_length_c 4.55023840
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaVReSn
_chemical_formula_sum 'Ta1 V1 Re1 Sn1'
_cell_volume 66.61736570
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 1.60875221 1.60875221 1.60875221 1
V V1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 4.82625664 4.82625664 4.82625664 1
Ta Ta3 1 3.21750443 3.21750443 3.21750443 1
[/CIF]
| ReSnTaV | F-43m | 216 | cubic | -43m | 13,380.714711 | false |
[CIF]
data_TcSnBiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12296712
_cell_length_b 5.12296712
_cell_length_c 5.12296712
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcSnBiPb
_chemical_formula_sum 'Tc1 Sn1 Bi1 Pb1'
_cell_volume 95.07136023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 3.62248479 3.62248479 3.62248479 1
Pb Pb1 1 1.81124239 1.81124239 1.81124239 1
Sn Sn2 1 5.43372719 5.43372719 5.43372719 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BiPbSnTc | F-43m | 216 | cubic | -43m | 11,070.042672 | false |
[CIF]
data_LiTlTcPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56619189
_cell_length_b 4.56619189
_cell_length_c 4.56619189
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTlTcPt
_chemical_formula_sum 'Li1 Tl1 Tc1 Pt1'
_cell_volume 67.32052240
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 1.61439263 1.61439263 1.61439263 1
Tc Tc2 1 3.22878525 3.22878525 3.22878525 1
Tl Tl3 1 4.84317788 4.84317788 4.84317788 1
[/CIF]
| LiPtTcTl | F-43m | 216 | cubic | -43m | 12,464.170482 | false |
[CIF]
data_ZnCo2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14979203
_cell_length_b 5.14979203
_cell_length_c 5.14979203
_cell_angle_alpha 140.15720283
_cell_angle_beta 140.15720283
_cell_angle_gamma 57.61468622
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCo2Cl
_chemical_formula_sum 'Zn1 Co2 Cl1'
_cell_volume 55.57469864
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 1.75469225 -0.00000000 2.25623958 1
Co Co2 1 0.00000000 0.00000000 4.51247916 1
Zn Zn3 1 -0.00000000 1.75469225 2.25623958 1
[/CIF]
| ClCo2Zn | I-4m2 | 119 | tetragonal | -42m | 6,534.60819 | false |
[CIF]
data_Tb2(GePt3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84562335
_cell_length_b 7.84562335
_cell_length_c 10.13903101
_cell_angle_alpha 113.07679024
_cell_angle_beta 113.07679024
_cell_angle_gamma 60.10601544
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2(GePt3)3
_chemical_formula_sum 'Tb4 Ge6 Pt18'
_cell_volume 482.40312075
_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
Tb Tb0 1 7.84004200 -0.66803276 6.77173051 1
Tb Tb1 1 1.15031600 0.66803276 2.26812749 1
Tb Tb2 1 10.13574000 0.66803276 2.25180151 1
Tb Tb3 1 -1.14538200 -0.66803276 6.78805649 1
Ge Ge4 1 3.26499991 2.13320837 4.54391174 1
Ge Ge5 1 5.56069791 -2.13320837 0.02398274 1
Ge Ge6 1 3.39543850 1.96454800 0.00000000 1
Ge Ge7 1 5.72535809 -2.13320837 4.49594626 1
Ge Ge8 1 3.42966009 2.13320837 9.01587526 1
Ge Ge9 1 1.09974050 -1.96454800 4.51992900 1
Pt Pt10 1 3.34733000 1.04493522 6.77989350 1
Pt Pt11 1 5.62872125 3.28646485 0.70359927 1
Pt Pt12 1 3.40108082 -0.64428530 0.72332424 1
Pt Pt13 1 1.88480326 -1.50335857 6.85364970 1
Pt Pt14 1 1.10538282 0.64428530 5.24325324 1
Pt Pt15 1 1.02638698 0.70399185 8.34593138 1
Pt Pt16 1 5.58927718 0.64428530 8.31653376 1
Pt Pt17 1 3.36163675 -3.28646485 8.33625873 1
Pt Pt18 1 4.80985674 -1.50335857 6.70613730 1
Pt Pt19 1 4.18050126 1.50335857 2.33372070 1
Pt Pt20 1 3.32208498 -0.70399185 3.82600238 1
Pt Pt21 1 3.33302325 -3.28646485 5.22352827 1
Pt Pt22 1 7.88497518 -0.64428530 3.79660476 1
Pt Pt23 1 7.10555474 1.50335857 2.18620830 1
Pt Pt24 1 7.96397102 -0.70399185 0.69392662 1
Pt Pt25 1 5.64302800 -1.04493522 2.25996450 1
Pt Pt26 1 5.65733475 3.28646485 3.81632973 1
Pt Pt27 1 5.66827302 0.70399185 5.21385562 1
[/CIF]
| Ge6Pt18Tb4 | C2/c | 15 | monoclinic | 2/m | 15,775.89134 | false |
[CIF]
data_YCdMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45752564
_cell_length_b 7.37303921
_cell_length_c 3.02278777
_cell_angle_alpha 79.81196022
_cell_angle_beta 76.67593568
_cell_angle_gamma 23.51210410
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCdMo
_chemical_formula_sum 'Y1 Cd1 Mo1'
_cell_volume 64.26769238
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.98548035 2.27927920 0.15908493 1
Mo Mo1 1 1.98548035 2.27927920 9.43548403 1
Y Y2 1 1.98548035 2.27927920 4.60677971 1
[/CIF]
| CdMoY | Fmm2 | 42 | orthorhombic | mm2 | 7,680.994987 | false |
[CIF]
data_TeC7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79053690
_cell_length_b 4.79053690
_cell_length_c 4.79053690
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeC7
_chemical_formula_sum 'Te1 C7'
_cell_volume 77.73875345
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.38742113 1.69371056 1.69371056 1
C C1 1 1.69371056 -0.00000000 1.69371057 1
C C2 1 1.69371056 1.69371056 -0.00000000 1
C C3 1 -0.00000000 1.69371057 1.69371057 1
C C4 1 1.69371056 3.38742113 1.69371057 1
C C5 1 1.69371056 1.69371057 3.38742113 1
C C6 1 0.00000000 -0.00000000 0.00000000 1
Te Te7 1 3.38742113 3.38742113 3.38742113 1
[/CIF]
| C7Te | Fm-3m | 225 | cubic | m-3m | 4,521.482855 | false |
[CIF]
data_BaZr2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70129417
_cell_length_b 4.70129417
_cell_length_c 4.43904777
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZr2Ge
_chemical_formula_sum 'Ba1 Zr2 Ge1'
_cell_volume 98.11257457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 2.35064708 2.35064708 0.00000000 1
Ge Ge1 1 0.00000000 0.00000000 0.00000000 1
Zr Zr2 1 0.00000000 2.35064708 2.21952389 1
Zr Zr3 1 2.35064708 0.00000000 2.21952389 1
[/CIF]
| BaGeZr2 | P4/mmm | 123 | tetragonal | 4/mmm | 6,641.558849 | false |
[CIF]
data_NaCd2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97463282
_cell_length_b 4.92247358
_cell_length_c 5.12564827
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCd2Co
_chemical_formula_sum 'Na1 Cd2 Co1'
_cell_volume 75.05256855
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.48731641 2.46123679 0.28593275 1
Cd Cd1 1 1.48731641 0.00000000 3.46481245 1
Co Co2 1 0.00000000 2.46123679 2.93402245 1
Na Na3 1 0.00000000 0.00000000 1.00370470 1
[/CIF]
| Cd2CoNa | Pmm2 | 25 | orthorhombic | mm2 | 6,786.750358 | false |
[CIF]
data_ZrInSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14095086
_cell_length_b 6.12567801
_cell_length_c 3.46823925
_cell_angle_alpha 73.81849488
_cell_angle_beta 73.33446379
_cell_angle_gamma 32.84704133
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrInSe
_chemical_formula_sum 'Zr1 In1 Se1'
_cell_volume 67.61318181
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 2.43324239 2.47143985 11.15207888 1
Se Se1 1 2.43324239 2.47143985 7.88711325 1
Zr Zr2 1 2.43324239 2.47143985 3.44751950 1
[/CIF]
| InSeZr | Fmm2 | 42 | orthorhombic | mm2 | 6,999.477652 | false |
[CIF]
data_Li2BeCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21259220
_cell_length_b 4.21259220
_cell_length_c 4.21259220
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2BeCr
_chemical_formula_sum 'Li2 Be1 Cr1'
_cell_volume 52.86074256
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.97875251 2.97875251 2.97875251 1
Li Li2 1 1.48937626 1.48937626 1.48937626 1
Li Li3 1 4.46812877 4.46812877 4.46812877 1
[/CIF]
| BeCrLi2 | Fm-3m | 225 | cubic | m-3m | 2,352.563225 | false |
[CIF]
data_ZrCo2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90014736
_cell_length_b 8.90014736
_cell_length_c 8.90014736
_cell_angle_alpha 17.64407911
_cell_angle_beta 17.64407911
_cell_angle_gamma 17.64407911
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCo2Ru
_chemical_formula_sum 'Zr1 Co2 Ru1'
_cell_volume 56.53547336
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 19.88780516 1
Co Co1 1 -0.00000000 0.00000000 6.39061895 1
Ru Ru2 1 -0.00000000 -0.00000000 13.13921205 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Co2RuZr | R-3m | 166 | trigonal | -3m | 9,109.916551 | false |
[CIF]
data_TiVRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68926895
_cell_length_b 8.68926895
_cell_length_c 8.68926895
_cell_angle_alpha 18.62946011
_cell_angle_beta 18.62946011
_cell_angle_gamma 18.62946011
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiVRh2
_chemical_formula_sum 'Ti1 V1 Rh2'
_cell_volume 58.49051288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rh Rh0 1 -0.00000000 -0.00000000 25.45833066 1
Rh Rh1 1 -0.00000000 -0.00000000 19.32470006 1
Ti Ti2 1 0.00000000 0.00000000 12.81259430 1
V V3 1 0.00000000 -0.00000000 6.42557368 1
[/CIF]
| Rh2TiV | R3m | 160 | trigonal | 3m | 8,648.113258 | false |
[CIF]
data_K2TcRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36281658
_cell_length_b 5.36281658
_cell_length_c 5.36281658
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TcRh
_chemical_formula_sum 'K2 Tc1 Rh1'
_cell_volume 109.05958290
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.68812596 5.68812596 5.68812596 1
K K1 1 1.89604199 1.89604199 1.89604199 1
Rh Rh2 1 3.79208397 3.79208397 3.79208397 1
Tc Tc3 1 0.00000000 -0.00000000 0.00000000 1
[/CIF]
| K2RhTc | Fm-3m | 225 | cubic | m-3m | 4,263.400875 | false |
[CIF]
data_HfAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06399716
_cell_length_b 3.06399716
_cell_length_c 13.72487659
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAl2
_chemical_formula_sum 'Hf2 Al4'
_cell_volume 111.58756369
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 1.53199858 0.88449979 5.78850994 1
Al Al1 1 -0.00000000 1.76899958 12.65094823 1
Al Al2 1 0.00000000 1.76899958 7.93636665 1
Al Al3 1 1.53199858 0.88449979 1.07392836 1
Hf Hf4 1 1.53199858 0.88449979 10.29365744 1
Hf Hf5 1 0.00000000 1.76899958 3.43121915 1
[/CIF]
| Al4Hf2 | P6_3/mmc | 194 | hexagonal | 6/mmm | 6,918.321998 | false |
[CIF]
data_CaOsRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53624395
_cell_length_b 9.53624395
_cell_length_c 9.53624395
_cell_angle_alpha 17.04234991
_cell_angle_beta 17.04234991
_cell_angle_gamma 17.04234991
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaOsRu2
_chemical_formula_sum 'Ca1 Os1 Ru2'
_cell_volume 64.98607229
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Os Os1 1 0.00000000 0.00000000 14.09343482 1
Ru Ru2 1 0.00000000 -0.00000000 21.37122988 1
Ru Ru3 1 0.00000000 0.00000000 6.81563976 1
[/CIF]
| CaOsRu2 | R-3m | 166 | trigonal | -3m | 11,050.010764 | false |
[CIF]
data_ZnCr(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85115363
_cell_length_b 6.85115363
_cell_length_c 5.49872289
_cell_angle_alpha 100.91823563
_cell_angle_beta 100.91823563
_cell_angle_gamma 85.26020919
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCr(GeO3)2
_chemical_formula_sum 'Zn2 Cr2 Ge4 O12'
_cell_volume 248.54849584
_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
Zn Zn0 1 3.97899074 -2.33724827 3.98504030 1
Zn Zn1 1 4.68678154 2.33724827 1.32834677 1
Cr Cr2 1 3.97899074 3.73390669 3.98504030 1
Cr Cr3 1 4.68678154 -3.73390669 1.32834677 1
Ge Ge4 1 5.98396350 0.81827864 3.96924892 1
Ge Ge5 1 1.97401797 0.81827864 4.00083169 1
Ge Ge6 1 2.68180878 -0.81827864 1.34413815 1
Ge Ge7 1 6.69175430 -0.81827864 1.31255538 1
O O8 1 5.72950297 -0.53854513 2.81092522 1
O O9 1 2.22847851 -0.53854513 5.15915539 1
O O10 1 2.93626931 0.53854513 2.50246185 1
O O11 1 6.43729377 0.53854513 0.15423169 1
O O12 1 6.02160730 -2.26151833 0.56949945 1
O O13 1 3.35195577 -2.26151833 2.08719408 1
O O14 1 2.64416497 2.26151833 4.74388762 1
O O15 1 5.31381650 2.26151833 3.22619299 1
O O16 1 7.69309452 0.76841223 4.44640170 1
O O17 1 0.26488695 0.76841223 3.52367890 1
O O18 1 0.97267776 -0.76841223 0.86698537 1
O O19 1 8.40088532 -0.76841223 1.78970817 1
[/CIF]
| Cr2Ge4O12Zn2 | C2/c | 15 | monoclinic | 2/m | 4,792.275934 | false |
[CIF]
data_Li2TaRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21976861
_cell_length_b 4.21976861
_cell_length_c 4.21976861
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TaRe
_chemical_formula_sum 'Li2 Ta1 Re1'
_cell_volume 53.13135773
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.49191350 1.49191350 1.49191350 1
Li Li1 1 4.47574050 4.47574050 4.47574050 1
Re Re2 1 2.98382700 2.98382700 2.98382700 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Li2ReTa | Fm-3m | 225 | cubic | m-3m | 11,908.723062 | false |
[CIF]
data_VSbRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72843536
_cell_length_b 4.72843536
_cell_length_c 4.72843536
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VSbRu3
_chemical_formula_sum 'V1 Sb1 Ru3'
_cell_volume 105.71883513
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.36421768 2.36421768 2.36421768 1
V V1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 2.36421768 0.00000000 2.36421768 1
Ru Ru3 1 2.36421768 2.36421768 0.00000000 1
Ru Ru4 1 0.00000000 2.36421768 2.36421768 1
[/CIF]
| Ru3SbV | Pm-3m | 221 | cubic | m-3m | 7,475.201907 | false |
[CIF]
data_TiCo2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43585695
_cell_length_b 4.43585695
_cell_length_c 4.43585695
_cell_angle_alpha 131.76976190
_cell_angle_beta 131.76976190
_cell_angle_gamma 70.59290690
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCo2Ni
_chemical_formula_sum 'Ti1 Co2 Ni1'
_cell_volume 47.56754774
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 1.81236394 -0.00000000 1.81021413 1
Co Co1 1 0.00000000 -0.00000000 3.62042826 1
Ni Ni2 1 -0.00000000 1.81236394 1.81021413 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Co2NiTi | I-4m2 | 119 | tetragonal | -42m | 7,834.531526 | false |
[CIF]
data_TePbW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50547961
_cell_length_b 6.50547961
_cell_length_c 6.50547961
_cell_angle_alpha 150.99810347
_cell_angle_beta 135.92231870
_cell_angle_gamma 53.62974236
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePbW2
_chemical_formula_sum 'Te1 Pb1 W2'
_cell_volume 92.34678916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 2.44108392 0.07217593 1
Te Te1 1 -0.00000000 -0.00000000 9.16334950 1
W W2 1 1.62894625 -0.00000000 0.25111411 1
W W3 1 0.00000000 0.00000000 2.12523515 1
[/CIF]
| PbTeW2 | Imm2 | 44 | orthorhombic | mm2 | 12,631.684264 | false |
[CIF]
data_Cu2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64721912
_cell_length_b 5.64721912
_cell_length_c 7.90357947
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2Cl
_chemical_formula_sum 'Cu8 Cl4'
_cell_volume 218.28492045
_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
Cl Cl0 1 2.82360956 1.63021174 3.54492153 1
Cl Cl1 1 0.00000000 3.26042348 7.49671126 1
Cl Cl2 1 -0.00000000 3.26042348 4.35865794 1
Cl Cl3 1 2.82360956 1.63021174 0.40686821 1
Cu Cu4 1 0.00000000 0.00000000 3.95178974 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
Cu Cu6 1 1.56338113 4.16304199 5.92768460 1
Cu Cu7 1 1.26022844 0.72759323 1.97589487 1
Cu Cu8 1 -1.56338113 4.16304199 5.92768460 1
Cu Cu9 1 0.00000000 1.45518645 5.92768460 1
Cu Cu10 1 2.82360956 3.43544877 1.97589487 1
Cu Cu11 1 4.38699069 0.72759323 1.97589487 1
[/CIF]
| Cl4Cu8 | P6_3/mmc | 194 | hexagonal | 6/mmm | 4,946.055312 | false |
[CIF]
data_FeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92137743
_cell_length_b 6.92137743
_cell_length_c 7.15857005
_cell_angle_alpha 114.50863060
_cell_angle_beta 114.50863060
_cell_angle_gamma 29.49254761
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeBi2
_chemical_formula_sum 'Fe2 Bi4'
_cell_volume 152.50841414
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.53726593 -0.00000000 5.06909490 1
Bi Bi1 1 6.33639516 -0.00000000 1.72230599 1
Bi Bi2 1 3.97967975 -0.00000000 4.74420134 1
Bi Bi3 1 9.77880898 -0.00000000 1.39741243 1
Fe Fe4 1 9.07513992 -0.00000000 6.18855208 1
Fe Fe5 1 1.24093499 -0.00000000 0.27795525 1
[/CIF]
| Bi4Fe2 | C2/m | 12 | monoclinic | 2/m | 10,317.765683 | false |
[CIF]
data_La3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44927045
_cell_length_b 5.44927045
_cell_length_c 3.74335048
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Pt
_chemical_formula_sum 'La3 Pt1'
_cell_volume 111.15710223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.00000000 2.72463523 1.87167524 1
La La2 1 2.72463523 0.00000000 1.87167524 1
Pt Pt3 1 2.72463523 2.72463523 0.00000000 1
[/CIF]
| La3Pt | P4/mmm | 123 | tetragonal | 4/mmm | 9,139.612741 | false |
[CIF]
data_ScAl2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49322799
_cell_length_b 3.49322799
_cell_length_c 6.79204832
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAl2Tl
_chemical_formula_sum 'Sc1 Al2 Tl1'
_cell_volume 82.88093267
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21187890 1
Al Al1 1 1.74661400 1.74661400 1.55070342 1
Sc Sc2 1 0.00000000 0.00000000 3.20903873 1
Tl Tl3 1 1.74661400 1.74661400 5.21645143 1
[/CIF]
| Al2ScTl | P4mm | 99 | tetragonal | 4mm | 6,076.733019 | false |
[CIF]
data_ZrCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56888793
_cell_length_b 6.56888793
_cell_length_c 4.40069715
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCoSn
_chemical_formula_sum 'Zr3 Co3 Sn3'
_cell_volume 164.45073483
_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
Co Co0 1 -2.52957306 4.38134907 2.20034858 1
Co Co1 1 0.75487090 1.30747475 2.20034858 1
Co Co2 1 5.05914613 0.00000000 2.20034858 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
Sn Sn4 1 3.28444396 1.89627461 2.20034858 1
Sn Sn5 1 0.00000000 3.79254921 2.20034858 1
Zr Zr6 1 -1.56126942 2.70419796 0.00000000 1
Zr Zr7 1 1.72317454 2.98462586 0.00000000 1
Zr Zr8 1 3.12253884 0.00000000 0.00000000 1
[/CIF]
| Co3Sn3Zr3 | P-62m | 189 | hexagonal | -6m2 | 8,144.868975 | false |
[CIF]
data_CoRe2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65046374
_cell_length_b 4.65046374
_cell_length_c 4.65046374
_cell_angle_alpha 131.57669917
_cell_angle_beta 131.57669917
_cell_angle_gamma 70.89841180
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoRe2Os
_chemical_formula_sum 'Co1 Re2 Os1'
_cell_volume 55.11968276
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Os Os1 1 0.00000000 0.00000000 3.78840730 1
Re Re2 1 0.00000000 1.90719468 1.89420365 1
Re Re3 1 1.90719468 0.00000000 1.89420365 1
[/CIF]
| CoOsRe2 | I4/mmm | 139 | tetragonal | 4/mmm | 18,725.674086 | false |
[CIF]
data_HfTl2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32025367
_cell_length_b 5.32025367
_cell_length_c 3.14170233
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.72581393
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTl2Cu
_chemical_formula_sum 'Hf1 Tl2 Cu1'
_cell_volume 85.59766438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hf Hf1 1 3.21196596 0.00000000 0.00000000 1
Tl Tl2 1 1.60598298 -2.12063515 1.57085116 1
Tl Tl3 1 1.60598298 2.12063515 1.57085116 1
[/CIF]
| CuHfTl2 | Cmmm | 65 | orthorhombic | mmm | 12,626.708429 | false |
[CIF]
data_Sc2NiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26592946
_cell_length_b 3.26592946
_cell_length_c 6.70642794
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2NiAu
_chemical_formula_sum 'Sc2 Ni1 Au1'
_cell_volume 71.53274040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.35321397 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Sc Sc2 1 1.63296473 1.63296473 1.53677287 1
Sc Sc3 1 1.63296473 1.63296473 5.16965507 1
[/CIF]
| AuNiSc2 | P4/mmm | 123 | tetragonal | 4/mmm | 8,021.997471 | false |
[CIF]
data_KInReSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06839632
_cell_length_b 5.06839632
_cell_length_c 5.06839632
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KInReSn
_chemical_formula_sum 'K1 In1 Re1 Sn1'
_cell_volume 92.06545499
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.79194871 1.79194871 1.79194870 1
K K1 1 0.00000000 -0.00000000 0.00000000 1
Re Re2 1 5.37584612 5.37584612 5.37584611 1
Sn Sn3 1 3.58389741 3.58389741 3.58389741 1
[/CIF]
| InKReSn | F-43m | 216 | cubic | -43m | 8,275.749246 | false |
[CIF]
data_TiTcAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18075547
_cell_length_b 4.84032386
_cell_length_c 4.19637985
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiTcAs2
_chemical_formula_sum 'Ti1 Tc1 As2'
_cell_volume 64.60698835
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.42016193 0.09549479 1
As As1 1 1.59037774 0.00000000 3.06570130 1
Tc Tc2 1 1.59037774 2.42016193 2.10354996 1
Ti Ti3 1 0.00000000 0.00000000 1.02982372 1
[/CIF]
| As2TcTi | Pmm2 | 25 | orthorhombic | mm2 | 7,624.005573 | false |
[CIF]
data_LiMg6V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07706700
_cell_length_b 6.23559721
_cell_length_c 6.23559721
_cell_angle_alpha 59.78882300
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6V
_chemical_formula_sum 'Li1 Mg6 V1'
_cell_volume 170.59705693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 7.24991263 1
Mg Mg1 1 2.53853350 -1.52395568 6.31833580 1
Mg Mg2 1 2.53853350 1.52395568 6.31833580 1
Mg Mg3 1 2.53853350 -0.00000000 3.61841947 1
Mg Mg4 1 0.00000000 -1.61679919 4.45221284 1
Mg Mg5 1 0.00000000 1.61679919 4.45221284 1
Mg Mg6 1 0.00000000 -0.00000000 1.80804730 1
V V7 1 2.53853350 -0.00000000 9.02990016 1
[/CIF]
| LiMg6V | Amm2 | 38 | orthorhombic | mm2 | 1,982.874562 | false |
[CIF]
data_MnCrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31700814
_cell_length_b 5.31700814
_cell_length_c 5.31700814
_cell_angle_alpha 149.51295944
_cell_angle_beta 149.51295944
_cell_angle_gamma 43.65679847
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCrCl
_chemical_formula_sum 'Mn1 Cr1 Cl1'
_cell_volume 38.58382494
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 9.84206675 1
Cr Cr1 1 -0.00000000 0.00000000 3.16158504 1
Mn Mn2 1 -0.00000000 0.00000000 6.73949773 1
[/CIF]
| ClCrMn | I4mm | 107 | tetragonal | 4mm | 6,127.941364 | false |
[CIF]
data_AlBiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30539337
_cell_length_b 5.30539337
_cell_length_c 5.30539337
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlBiSb2
_chemical_formula_sum 'Al1 Bi1 Sb2'
_cell_volume 105.59364305
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi1 1 5.62721945 5.62721945 5.62721944 1
Sb Sb2 1 3.75147963 3.75147963 3.75147963 1
Sb Sb3 1 1.87573982 1.87573982 1.87573981 1
[/CIF]
| AlBiSb2 | F-43m | 216 | cubic | -43m | 7,540.212344 | false |
[CIF]
data_SbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28728922
_cell_length_b 3.28728922
_cell_length_c 3.65404500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbPd
_chemical_formula_sum 'Sb1 Pd1'
_cell_volume 39.48659841
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 1.64364461 1.64364461 1.82702250 1
[/CIF]
| PdSb | P4/mmm | 123 | tetragonal | 4/mmm | 9,595.706378 | false |
[CIF]
data_NaHf2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68353066
_cell_length_b 4.68353066
_cell_length_c 3.46848519
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHf2Rh
_chemical_formula_sum 'Na1 Hf2 Rh1'
_cell_volume 76.08281621
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 2.34176533 0.00000000 1.73424260 1
Hf Hf1 1 0.00000000 2.34176533 1.73424260 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 2.34176533 2.34176533 0.00000000 1
[/CIF]
| Hf2NaRh | P4/mmm | 123 | tetragonal | 4/mmm | 10,538.953325 | false |
[CIF]
data_MgBiB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58206372
_cell_length_b 4.58206372
_cell_length_c 4.58206372
_cell_angle_alpha 122.74867112
_cell_angle_beta 122.74867112
_cell_angle_gamma 85.30164299
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBiB2
_chemical_formula_sum 'Mg1 Bi1 B2'
_cell_volume 64.96047889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 2.19519838 -0.00000000 1.68504570 1
B B1 1 -0.00000000 2.19519838 1.68504570 1
Bi Bi2 1 -0.00000000 0.00000000 3.37009140 1
Mg Mg3 1 0.00000000 0.00000000 -0.00000000 1
[/CIF]
| B2BiMg | I4/mmm | 139 | tetragonal | 4/mmm | 6,516.018713 | false |
[CIF]
data_ZnCr3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98937165
_cell_length_b 4.98937165
_cell_length_c 4.98937165
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCr3Ag
_chemical_formula_sum 'Zn1 Cr3 Ag1'
_cell_volume 124.20456698
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.49468582 0.00000000 2.49468582 1
Cr Cr1 1 2.49468582 2.49468582 0.00000000 1
Cr Cr2 1 0.00000000 2.49468582 2.49468582 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
Ag Ag4 1 2.49468582 2.49468582 2.49468582 1
[/CIF]
| AgCr3Zn | Pm-3m | 221 | cubic | m-3m | 4,401.690563 | false |
[CIF]
data_Rb3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90519462
_cell_length_b 4.90519462
_cell_length_c 11.54636136
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Pt
_chemical_formula_sum 'Rb3 Pt1'
_cell_volume 240.59592320
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.00000000 0.00000000 5.77318068 1
Rb Rb1 1 2.45259731 1.41600772 7.50407666 1
Rb Rb2 1 2.45259731 1.41600772 4.04228470 1
Rb Rb3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| PtRb3 | P-6m2 | 187 | hexagonal | -6m2 | 3,116.064704 | false |
[CIF]
data_Mg2SbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98917806
_cell_length_b 4.98917806
_cell_length_c 4.98917806
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2SbAu
_chemical_formula_sum 'Mg2 Sb1 Au1'
_cell_volume 87.81566899
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 1.76394082 1.76394082 1.76394082 1
Mg Mg1 1 5.29182246 5.29182246 5.29182246 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 3.52788164 3.52788164 3.52788164 1
[/CIF]
| AuMg2Sb | F-43m | 216 | cubic | -43m | 6,946.103473 | false |
[CIF]
data_PrGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44716500
_cell_length_b 4.44716500
_cell_length_c 4.44716500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGaO3
_chemical_formula_sum 'Pr1 Ga1 O3'
_cell_volume 87.95281201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
O O1 1 2.22358250 2.22358250 0.00000000 1
O O2 1 2.22358250 0.00000000 2.22358250 1
O O3 1 0.00000000 2.22358250 2.22358250 1
Pr Pr4 1 2.22358250 2.22358250 2.22358250 1
[/CIF]
| GaO3Pr | Pm-3m | 221 | cubic | m-3m | 4,882.883212 | false |
[CIF]
data_SrSiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87621738
_cell_length_b 3.86788403
_cell_length_c 6.71307164
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSiIr2
_chemical_formula_sum 'Sr1 Si1 Ir2'
_cell_volume 74.68208468
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.00000000 0.00000000 0.41348641 1
Ir Ir1 1 1.43810869 1.93394202 1.84076076 1
Si Si2 1 0.00000000 0.00000000 2.77167798 1
Sr Sr3 1 1.43810869 1.93394202 5.04368224 1
[/CIF]
| Ir2SiSr | Pmm2 | 25 | orthorhombic | mm2 | 11,120.487357 | false |
[CIF]
data_Sc4NbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79475953
_cell_length_b 5.79475953
_cell_length_c 5.79475953
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4NbTe
_chemical_formula_sum 'Sc4 Nb1 Te1'
_cell_volume 137.59138987
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 3.05158838 5.14343914 5.14343914 1
Sc Sc2 1 5.14343914 5.14343914 3.05158838 1
Sc Sc3 1 5.14343914 3.05158838 5.14343914 1
Sc Sc4 1 3.05158838 3.05158838 3.05158838 1
Te Te5 1 6.14627064 6.14627064 6.14627064 1
[/CIF]
| NbSc4Te | F-43m | 216 | cubic | -43m | 4,831.433505 | false |
[CIF]
data_Ba2GeB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35152458
_cell_length_b 6.35152458
_cell_length_c 6.35152458
_cell_angle_alpha 137.17274525
_cell_angle_beta 137.17274525
_cell_angle_gamma 62.17236992
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GeB
_chemical_formula_sum 'Ba2 Ge1 B1'
_cell_volume 116.99997532
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 -0.00000000 -0.00000000 1
Ba Ba1 1 2.31893031 0.00000000 2.71969617 1
Ba Ba2 1 0.00000000 -0.00000000 5.43939233 1
Ge Ge3 1 -0.00000000 2.31893031 2.71969617 1
[/CIF]
| BBa2Ge | I-4m2 | 119 | tetragonal | -42m | 5,082.45699 | false |
[CIF]
data_K2TaBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14548581
_cell_length_b 3.14548581
_cell_length_c 12.31578610
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 100.19662298
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TaBi
_chemical_formula_sum 'K2 Ta1 Bi1'
_cell_volume 119.92883827
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.15789305 1
K K1 1 2.01774183 0.00000000 9.17770508 1
K K2 1 2.01774183 0.00000000 3.13808102 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BiK2Ta | Cmmm | 65 | orthorhombic | mmm | 6,481.674154 | false |
[CIF]
data_HfSb2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73144896
_cell_length_b 4.32520231
_cell_length_c 5.15098153
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSb2Mo
_chemical_formula_sum 'Hf1 Sb2 Mo1'
_cell_volume 83.13309024
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.86572448 0.00000000 2.57549077 1
Mo Mo1 1 0.00000000 0.00000000 0.00000000 1
Sb Sb2 1 0.00000000 2.16260115 2.57549077 1
Sb Sb3 1 1.86572448 2.16260115 0.00000000 1
[/CIF]
| HfMoSb2 | Pmmm | 47 | orthorhombic | mmm | 10,346.174043 | false |
[CIF]
data_SiPb2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96980715
_cell_length_b 7.96980715
_cell_length_c 4.36868084
_cell_angle_alpha 104.39249113
_cell_angle_beta 104.39249113
_cell_angle_gamma 25.87952137
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiPb2Cl
_chemical_formula_sum 'Si1 Pb2 Cl1'
_cell_volume 117.11320381
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.55874633 0.00000000 3.11161261 1
Pb Pb1 1 0.46510680 0.00000000 0.03288789 1
Pb Pb2 1 12.02788937 0.00000000 1.30934456 1
Si Si3 1 6.57924525 0.00000000 1.88247205 1
[/CIF]
| ClPb2Si | Cm | 8 | monoclinic | m | 6,776.653057 | false |
[CIF]
data_La2CdIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09044606
_cell_length_b 5.09044606
_cell_length_c 5.09044606
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CdIr
_chemical_formula_sum 'La2 Cd1 Ir1'
_cell_volume 93.27226484
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ir Ir1 1 5.39923340 5.39923340 5.39923340 1
La La2 1 3.59948893 3.59948893 3.59948893 1
La La3 1 1.79974447 1.79974447 1.79974446 1
[/CIF]
| CdIrLa2 | F-43m | 216 | cubic | -43m | 10,369.241226 | false |
[CIF]
data_SrScHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70313082
_cell_length_b 3.70313082
_cell_length_c 7.70063679
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrScHg2
_chemical_formula_sum 'Sr1 Sc1 Hg2'
_cell_volume 105.60020201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 1.85156541 1.85156541 6.09863143 1
Hg Hg1 1 1.85156541 1.85156541 1.60200536 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Sr Sr3 1 0.00000000 0.00000000 3.85031840 1
[/CIF]
| Hg2ScSr | P4/mmm | 123 | tetragonal | 4/mmm | 8,393.189852 | false |
[CIF]
data_Fe2HgW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29552829
_cell_length_b 4.29552829
_cell_length_c 4.29552829
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2HgW
_chemical_formula_sum 'Fe2 Hg1 W1'
_cell_volume 56.04472621
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 1.51869859 1.51869859 1.51869859 1
Fe Fe1 1 4.55609577 4.55609577 4.55609577 1
Hg Hg2 1 3.03739718 3.03739718 3.03739718 1
W W3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Fe2HgW | Fm-3m | 225 | cubic | m-3m | 14,699.449841 | false |
[CIF]
data_CdFeSnMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62751652
_cell_length_b 4.62751652
_cell_length_c 4.62751652
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdFeSnMo
_chemical_formula_sum 'Cd1 Fe1 Sn1 Mo1'
_cell_volume 70.06948655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.63607415 1.63607415 1.63607415 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 4.90822246 4.90822246 4.90822246 1
Sn Sn3 1 3.27214831 3.27214831 3.27214831 1
[/CIF]
| CdFeMoSn | F-43m | 216 | cubic | -43m | 9,074.757271 | false |
[CIF]
data_VW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93107173
_cell_length_b 6.74567539
_cell_length_c 2.72888409
_cell_angle_alpha 82.33406175
_cell_angle_beta 74.69907465
_cell_angle_gamma 22.96686359
_symmetry_Int_Tables_number 1
_chemical_formula_structural VW2
_chemical_formula_sum 'V1 W2'
_cell_volume 45.93996323
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
W W1 1 1.56703374 2.23410242 4.41305243 1
W W2 1 1.56703374 2.23410242 8.70922506 1
[/CIF]
| VW2 | Fmmm | 69 | orthorhombic | mmm | 15,131.430577 | false |
[CIF]
data_NaMgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25665108
_cell_length_b 5.25665108
_cell_length_c 5.25665108
_cell_angle_alpha 131.05771070
_cell_angle_beta 131.05771070
_cell_angle_gamma 71.72140489
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMgGe2
_chemical_formula_sum 'Na1 Mg1 Ge2'
_cell_volume 80.79856676
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 2.17748841 0.00000000 2.13010968 1
Ge Ge1 1 -0.00000000 2.17748841 2.13010968 1
Mg Mg2 1 0.00000000 -0.00000000 4.26021936 1
Na Na3 1 0.00000000 0.00000000 -0.00000000 1
[/CIF]
| Ge2MgNa | I4/mmm | 139 | tetragonal | 4/mmm | 3,957.717822 | false |
[CIF]
data_TiFeHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27867087
_cell_length_b 5.27867087
_cell_length_c 5.27867087
_cell_angle_alpha 145.44974466
_cell_angle_beta 145.44974466
_cell_angle_gamma 49.66480584
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFeHg
_chemical_formula_sum 'Ti1 Fe1 Hg1'
_cell_volume 47.08652035
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 9.33563523 1
Hg Hg1 1 0.00000000 0.00000000 6.35131800 1
Ti Ti2 1 -0.00000000 0.00000000 3.47546909 1
[/CIF]
| FeHgTi | I4mm | 107 | tetragonal | 4mm | 10,731.422821 | false |
[CIF]
data_ScZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88715734
_cell_length_b 4.88715734
_cell_length_c 4.88715734
_cell_angle_alpha 144.38473099
_cell_angle_beta 128.11089043
_cell_angle_gamma 64.52412348
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZn2
_chemical_formula_sum 'Sc1 Zn2'
_cell_volume 52.82628455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Zn Zn1 1 0.00000000 -0.00000000 5.47351851 1
Zn Zn2 1 0.00000000 0.00000000 2.79179317 1
[/CIF]
| ScZn2 | Immm | 71 | orthorhombic | mmm | 5,523.446121 | false |
[CIF]
data_NaCaCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27580738
_cell_length_b 6.27580738
_cell_length_c 6.27580738
_cell_angle_alpha 142.56390383
_cell_angle_beta 142.56390383
_cell_angle_gamma 53.98028200
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaCd
_chemical_formula_sum 'Na1 Ca1 Cd1'
_cell_volume 90.73146043
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 11.01467859 1
Cd Cd1 1 -0.00000000 0.00000000 3.72630955 1
Na Na2 1 0.00000000 0.00000000 7.62811398 1
[/CIF]
| CaCdNa | I4mm | 107 | tetragonal | 4mm | 3,211.595271 | false |
[CIF]
data_TlVPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55105790
_cell_length_b 4.55105790
_cell_length_c 4.55105790
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlVPt
_chemical_formula_sum 'Tl1 V1 Pt1'
_cell_volume 66.65336557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 3.21808390 3.21808390 3.21808390 1
Tl Tl1 1 1.60904195 1.60904195 1.60904195 1
V V2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| PtTlV | F-43m | 216 | cubic | -43m | 11,221.059911 | false |
[CIF]
data_AlRe2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64906310
_cell_length_b 4.64906310
_cell_length_c 2.85718273
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlRe2Au
_chemical_formula_sum 'Al1 Re2 Au1'
_cell_volume 61.75454097
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.32453155 2.32453155 0.00000000 1
Re Re2 1 2.32453155 0.00000000 1.42859136 1
Re Re3 1 0.00000000 2.32453155 1.42859136 1
[/CIF]
| AlAuRe2 | P4/mmm | 123 | tetragonal | 4/mmm | 16,035.785579 | false |
[CIF]
data_HfGaAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07637354
_cell_length_b 3.07637354
_cell_length_c 7.83954299
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGaAg2
_chemical_formula_sum 'Hf1 Ga1 Ag2'
_cell_volume 74.19401622
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.53818677 1.53818677 5.99518083 1
Ag Ag1 1 1.53818677 1.53818677 1.84436216 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Hf Hf3 1 0.00000000 0.00000000 3.91977150 1
[/CIF]
| Ag2GaHf | P4/mmm | 123 | tetragonal | 4/mmm | 10,383.668965 | false |
[CIF]
data_Na2LiTa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.66988071
_cell_length_b 5.45166025
_cell_length_c 6.16655660
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiTa
_chemical_formula_sum 'Na2 Li1 Ta1'
_cell_volume 89.75597361
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 1.33494036 2.72583013 1.56975328 1
Na Na2 1 1.33494036 2.72583013 4.59680332 1
Ta Ta3 1 0.00000000 0.00000000 3.08327830 1
[/CIF]
| LiNa2Ta | Pmmm | 47 | orthorhombic | mmm | 4,326.705286 | false |
[CIF]
data_TcAgBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56239151
_cell_length_b 3.56239151
_cell_length_c 8.59476689
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.90049902
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcAgBr2
_chemical_formula_sum 'Tc1 Ag1 Br2'
_cell_volume 103.79299715
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 2.09642290 0.00000000 2.32791427 1
Br Br1 1 0.00000000 0.00000000 0.74956243 1
Br Br2 1 2.09642290 0.00000000 5.72461617 1
Tc Tc3 1 0.00000000 0.00000000 4.09005738 1
[/CIF]
| AgBr2Tc | Cmm2 | 35 | orthorhombic | mm2 | 5,864.792549 | false |
[CIF]
data_Mg2ZnFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53378568
_cell_length_b 4.53378568
_cell_length_c 4.53378568
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnFe
_chemical_formula_sum 'Mg2 Zn1 Fe1'
_cell_volume 65.89735178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 1.60293530 1.60293530 1.60293530 1
Mg Mg2 1 4.80880590 4.80880590 4.80880590 1
Zn Zn3 1 3.20587060 3.20587060 3.20587060 1
[/CIF]
| FeMg2Zn | Fm-3m | 225 | cubic | m-3m | 4,279.650772 | false |
[CIF]
data_HfCo2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69372267
_cell_length_b 4.69372267
_cell_length_c 4.69372267
_cell_angle_alpha 132.19068298
_cell_angle_beta 128.88842506
_cell_angle_gamma 72.57807401
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCo2Au
_chemical_formula_sum 'Hf1 Co2 Au1'
_cell_volume 58.28086413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.78333546 1
Co Co1 1 -0.00000000 2.02482370 1.90943995 1
Co Co2 1 1.90197115 0.00000000 1.87389551 1
Hf Hf3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuCo2Hf | Immm | 71 | orthorhombic | mmm | 14,056.400854 | false |
[CIF]
data_SrTlSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66092216
_cell_length_b 5.66092216
_cell_length_c 5.66092216
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTlSb2
_chemical_formula_sum 'Sr1 Tl1 Sb2'
_cell_volume 128.27633782
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.00143822 2.00143822 2.00143823 1
Sb Sb1 1 6.00431468 6.00431468 6.00431468 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 4.00287645 4.00287645 4.00287645 1
[/CIF]
| Sb2SrTl | Fm-3m | 225 | cubic | m-3m | 6,932.35694 | false |
[CIF]
data_Ba2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77557854
_cell_length_b 7.77557854
_cell_length_c 7.77557854
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Cl
_chemical_formula_sum 'Ba4 Cl2'
_cell_volume 332.41693345
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 4.12362323 4.12362323 6.87270539 1
Ba Ba1 1 6.87270539 4.12362323 4.12362323 1
Ba Ba2 1 4.12362323 6.87270539 4.12362323 1
Ba Ba3 1 6.87270539 6.87270539 6.87270539 1
Cl Cl4 1 0.00000000 0.00000000 0.00000000 1
Cl Cl5 1 2.74908215 2.74908215 2.74908216 1
[/CIF]
| Ba4Cl2 | Fd-3m | 227 | cubic | m-3m | 3,098.186263 | false |
[CIF]
data_MoBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33565015
_cell_length_b 6.33565015
_cell_length_c 9.45853445
_cell_angle_alpha 125.26460573
_cell_angle_beta 125.26460573
_cell_angle_gamma 30.40466821
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoBr2
_chemical_formula_sum 'Mo2 Br4'
_cell_volume 153.96788040
_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
Br Br0 1 2.01531489 -0.00000000 6.36907711 1
Br Br1 1 7.64723674 -0.00000000 2.58219527 1
Br Br2 1 -1.07830506 -0.00000000 4.99673575 1
Br Br3 1 4.55361679 0.00000000 1.20985390 1
Mo Mo4 1 2.04730962 -0.00000000 0.63715508 1
Mo Mo5 1 4.52162206 -0.00000000 6.94177593 1
[/CIF]
| Br4Mo2 | C2/m | 12 | monoclinic | 2/m | 5,516.900731 | false |
[CIF]
data_MgIn4Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13719131
_cell_length_b 6.13719131
_cell_length_c 6.13719131
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn4Ga
_chemical_formula_sum 'Mg1 In4 Ga1'
_cell_volume 163.45341010
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 2.16982480 2.16982480 2.16982480 1
In In1 1 3.25574497 3.25574497 5.42355421 1
In In2 1 3.25574497 5.42355421 3.25574497 1
In In3 1 5.42355421 3.25574497 3.25574497 1
In In4 1 5.42355421 5.42355421 5.42355421 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| GaIn4Mg | F-43m | 216 | cubic | -43m | 5,621.028432 | false |
[CIF]
data_ZnAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93220073
_cell_length_b 5.93220073
_cell_length_c 5.93220073
_cell_angle_alpha 140.30959243
_cell_angle_beta 136.01810989
_cell_angle_gamma 60.72080112
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAgTe2
_chemical_formula_sum 'Zn1 Ag1 Te2'
_cell_volume 91.59448215
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 -0.00000000 2.22137223 2.40200228 1
Te Te1 1 0.00000000 -0.00000000 0.11748358 1
Te Te2 1 2.01386426 0.00000000 2.79350046 1
Zn Zn3 1 0.00000000 -0.00000000 4.92436924 1
[/CIF]
| AgTe2Zn | Imm2 | 44 | orthorhombic | mm2 | 7,767.443599 | false |
[CIF]
data_CrCo2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21150117
_cell_length_b 4.21150117
_cell_length_c 4.35618667
_cell_angle_alpha 99.58301117
_cell_angle_beta 99.58301117
_cell_angle_gamma 35.61243060
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCo2Si
_chemical_formula_sum 'Cr1 Co2 Si1'
_cell_volume 44.29799977
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 1.46787695 0.00000000 3.21725877 1
Co Co1 1 5.78994177 0.00000000 1.07181929 1
Cr Cr2 1 3.62890936 -0.00000000 2.14453903 1
Si Si3 1 0.00000000 -0.00000000 0.00000000 1
[/CIF]
| Co2CrSi | C2/m | 12 | monoclinic | 2/m | 7,420.207961 | false |
[CIF]
data_Na3HfCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52738379
_cell_length_b 5.52738379
_cell_length_c 5.52738379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3HfCd
_chemical_formula_sum 'Na3 Hf1 Cd1'
_cell_volume 168.87247236
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 2.76369190 0.00000000 1
Na Na1 1 0.00000000 0.00000000 2.76369190 1
Na Na2 1 2.76369190 0.00000000 0.00000000 1
Hf Hf3 1 2.76369190 2.76369190 2.76369190 1
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CdHfNa3 | Pm-3m | 221 | cubic | m-3m | 3,538.638931 | false |
[CIF]
data_TiBe4Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62842030
_cell_length_b 4.62842030
_cell_length_c 4.62842030
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBe4Hg
_chemical_formula_sum 'Ti1 Be4 Hg1'
_cell_volume 70.11054953
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 4.13400670 4.13400670 2.41156806 1
Be Be1 1 4.13400670 2.41156806 4.13400670 1
Be Be2 1 2.41156806 4.13400670 4.13400670 1
Be Be3 1 2.41156806 2.41156806 2.41156806 1
Hg Hg4 1 4.90918107 4.90918107 4.90918107 1
Ti Ti5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Be4HgTi | F-43m | 216 | cubic | -43m | 6,738.399273 | false |
[CIF]
data_Ta2BeBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46321461
_cell_length_b 3.46321461
_cell_length_c 6.22642976
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2BeBi
_chemical_formula_sum 'Ta2 Be1 Bi1'
_cell_volume 74.67889842
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.74560939 1
Bi Bi1 1 1.73160731 1.73160731 4.63790757 1
Ta Ta2 1 0.00000000 0.00000000 0.27254204 1
Ta Ta3 1 1.73160731 1.73160731 1.68358557 1
[/CIF]
| BeBiTa2 | P4mm | 99 | tetragonal | 4mm | 12,894.260135 | false |
[CIF]
data_ZrMnIrW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49061997
_cell_length_b 4.49061997
_cell_length_c 4.49061997
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMnIrW
_chemical_formula_sum 'Zr1 Mn1 Ir1 W1'
_cell_volume 64.03300912
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 4.76302175 4.76302175 4.76302175 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
W W2 1 3.17534783 3.17534783 3.17534783 1
Zr Zr3 1 1.58767392 1.58767392 1.58767392 1
[/CIF]
| IrMnWZr | F-43m | 216 | cubic | -43m | 13,542.470321 | false |
[CIF]
data_Dy2LuTi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34740899
_cell_length_b 5.34740899
_cell_length_c 5.34740899
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2LuTi
_chemical_formula_sum 'Dy2 Lu1 Ti1'
_cell_volume 108.12228298
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.67178374 5.67178374 5.67178374 1
Dy Dy1 1 1.89059458 1.89059458 1.89059458 1
Lu Lu2 1 3.78118916 3.78118916 3.78118916 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Dy2LuTi | Fm-3m | 225 | cubic | m-3m | 8,413.616526 | false |
[CIF]
data_SmHf
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37474207
_cell_length_b 3.37474207
_cell_length_c 5.47544900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHf
_chemical_formula_sum 'Sm1 Hf1'
_cell_volume 54.00469803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000002 1.94840824 2.73772450 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HfSm | P-6m2 | 187 | hexagonal | -6m2 | 10,111.520523 | false |
[CIF]
data_SiAgIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41945194
_cell_length_b 4.41945194
_cell_length_c 3.00781857
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiAgIr2
_chemical_formula_sum 'Si1 Ag1 Ir2'
_cell_volume 58.74737518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 2.20972597 2.20972597 0.00000000 1
Ir Ir1 1 2.20972597 0.00000000 1.50390928 1
Ir Ir2 1 0.00000000 2.20972597 1.50390928 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AgIr2Si | P4/mmm | 123 | tetragonal | 4/mmm | 14,709.152586 | false |
[CIF]
data_TiNb2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01549350
_cell_length_b 4.01549350
_cell_length_c 4.58289898
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNb2In
_chemical_formula_sum 'Ti1 Nb2 In1'
_cell_volume 73.89552496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 2.00774675 2.00774675 0.00000000 1
Nb Nb1 1 2.00774675 0.00000000 2.29144949 1
Nb Nb2 1 0.00000000 2.00774675 2.29144949 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| InNb2Ti | P4/mmm | 123 | tetragonal | 4/mmm | 7,831.2475 | false |
[CIF]
data_ScTe2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84961633
_cell_length_b 3.84961633
_cell_length_c 7.05008720
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTe2Cl
_chemical_formula_sum 'Sc1 Te2 Cl1'
_cell_volume 104.47909078
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.00000000 0.00000000 3.52504360 1
Te Te2 1 1.92480816 1.92480816 4.95213071 1
Te Te3 1 1.92480816 1.92480816 2.09795649 1
[/CIF]
| ClScTe2 | P4/mmm | 123 | tetragonal | 4/mmm | 5,334.00229 | false |
[CIF]
data_BaCdOsPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29032668
_cell_length_b 5.29032668
_cell_length_c 5.29032668
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdOsPb
_chemical_formula_sum 'Ba1 Cd1 Os1 Pb1'
_cell_volume 104.69657494
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.74082587 3.74082587 3.74082587 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 5.61123881 5.61123881 5.61123881 1
Pb Pb3 1 1.87041294 1.87041294 1.87041294 1
[/CIF]
| BaCdOsPb | F-43m | 216 | cubic | -43m | 10,264.402128 | false |
[CIF]
data_Ge2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86277262
_cell_length_b 4.86277262
_cell_length_c 5.75103717
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2As
_chemical_formula_sum 'Ge4 As2'
_cell_volume 117.77272710
_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
As As0 1 0.00000000 2.80752308 4.31327788 1
As As1 1 2.43138631 1.40376154 1.43775929 1
Ge Ge2 1 0.00000000 0.00000000 2.87551858 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
Ge Ge4 1 2.43138631 1.40376154 4.31327788 1
Ge Ge5 1 0.00000000 2.80752308 1.43775929 1
[/CIF]
| As2Ge4 | P6_3/mmc | 194 | hexagonal | 6/mmm | 6,209.474271 | false |
[CIF]
data_YbInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45576399
_cell_length_b 7.45576399
_cell_length_c 4.21926900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbInPd
_chemical_formula_sum 'Yb3 In3 Pd3'
_cell_volume 203.11974862
_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 -2.21228175 3.83178439 0.00000000 1
Yb Yb1 1 4.42456349 0.00000000 0.00000000 1
Yb Yb2 1 1.51560025 2.62509663 0.00000000 1
In In3 1 -0.94459311 1.63608325 2.10963450 1
In In4 1 1.88918621 0.00000000 2.10963450 1
In In5 1 2.78328889 4.82079776 2.10963450 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Pd Pd7 1 3.72788199 2.15229367 2.10963450 1
Pd Pd8 1 -0.00000000 4.30458735 2.10963450 1
[/CIF]
| In3Pd3Yb3 | P-62m | 189 | hexagonal | -6m2 | 9,670.215843 | false |
[CIF]
data_VNi2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65570400
_cell_length_b 3.65570400
_cell_length_c 3.77955739
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VNi2W
_chemical_formula_sum 'V1 Ni2 W1'
_cell_volume 50.51065404
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.82785200 0.00000000 1.88977869 1
Ni Ni1 1 0.00000000 1.82785200 1.88977869 1
V V2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 1.82785200 1.82785200 0.00000000 1
[/CIF]
| Ni2VW | P4/mmm | 123 | tetragonal | 4/mmm | 11,578.818283 | false |
[CIF]
data_Ba2GaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87384199
_cell_length_b 3.87384199
_cell_length_c 9.09136066
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GaCu
_chemical_formula_sum 'Ba2 Ga1 Cu1'
_cell_volume 136.43088348
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 8.33114663 1
Ba Ba1 1 1.93692100 1.93692100 3.04430212 1
Cu Cu2 1 0.00000000 0.00000000 5.12212569 1
Ga Ga3 1 1.93692100 1.93692100 6.23082721 1
[/CIF]
| Ba2CuGa | P4mm | 99 | tetragonal | 4mm | 4,964.946795 | false |
[CIF]
data_BeHgBiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93287040
_cell_length_b 4.93287040
_cell_length_c 4.93287040
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeHgBiAu
_chemical_formula_sum 'Be1 Hg1 Bi1 Au1'
_cell_volume 84.87584646
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 3.48806611 3.48806611 3.48806611 1
Be Be1 1 0.00000000 0.00000000 0.00000000 1
Bi Bi2 1 5.23209917 5.23209917 5.23209917 1
Hg Hg3 1 1.74403306 1.74403306 1.74403306 1
[/CIF]
| AuBeBiHg | F-43m | 216 | cubic | -43m | 12,042.806703 | false |
[CIF]
data_ScAlB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59438950
_cell_length_b 5.59438950
_cell_length_c 5.59438950
_cell_angle_alpha 148.14389460
_cell_angle_beta 145.66853721
_cell_angle_gamma 47.53303536
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlB2
_chemical_formula_sum 'Sc1 Al1 B2'
_cell_volume 51.91426575
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.61746802 1
B B1 1 0.00000000 1.65110935 4.12595791 1
B B2 1 0.00000000 0.00000000 8.49265885 1
Sc Sc3 1 0.00000000 1.65110935 0.12379283 1
[/CIF]
| AlB2Sc | Imm2 | 44 | orthorhombic | mm2 | 2,992.609459 | false |
[CIF]
data_SmAg2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75882297
_cell_length_b 4.75882297
_cell_length_c 4.75882297
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAg2Os
_chemical_formula_sum 'Sm1 Ag2 Os1'
_cell_volume 76.20503209
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.04749399 5.04749399 5.04749399 1
Ag Ag1 1 1.68249800 1.68249800 1.68249800 1
Os Os2 1 3.36499599 3.36499599 3.36499599 1
Sm Sm3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ag2OsSm | Fm-3m | 225 | cubic | m-3m | 12,122.581616 | false |
[CIF]
data_BaCr2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95158967
_cell_length_b 2.95158967
_cell_length_c 9.34140807
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.06496906
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCr2Mo
_chemical_formula_sum 'Ba1 Cr2 Mo1'
_cell_volume 75.42075554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 4.67070404 1
Cr Cr1 1 1.64912039 0.00000000 7.53668839 1
Cr Cr2 1 1.64912039 0.00000000 1.80471968 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaCr2Mo | Cmmm | 65 | orthorhombic | mmm | 7,425.877452 | false |
[CIF]
data_BiCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24978198
_cell_length_b 5.24978198
_cell_length_c 5.24978198
_cell_angle_alpha 141.83870722
_cell_angle_beta 122.37409227
_cell_angle_gamma 71.23305833
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiCl2
_chemical_formula_sum 'Bi1 Cl2'
_cell_volume 74.12337940
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cl Cl1 1 0.00000000 -0.00000000 2.77134559 1
Cl Cl2 1 0.00000000 -0.00000000 5.76409425 1
[/CIF]
| BiCl2 | Immm | 71 | orthorhombic | mmm | 6,270.117542 | false |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.