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_CoTc2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75107213
_cell_length_b 4.75107213
_cell_length_c 4.75107213
_cell_angle_alpha 133.89992387
_cell_angle_beta 133.89992387
_cell_angle_gamma 67.24435977
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoTc2Pt
_chemical_formula_sum 'Co1 Tc2 Pt1'
_cell_volume 54.76057193
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 -0.00000000 0.00000000 3.95625080 1
Tc Tc2 1 1.86021047 -0.00000000 1.97812540 1
Tc Tc3 1 -0.00000000 1.86021047 1.97812540 1
[/CIF]
| CoPtTc2 | I4/mmm | 139 | tetragonal | 4/mmm | 13,701.114638 | false |
[CIF]
data_Co2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67802968
_cell_length_b 3.75560489
_cell_length_c 5.23720758
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2CuAu
_chemical_formula_sum 'Co2 Cu1 Au1'
_cell_volume 52.67385090
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.61860379 1
Co Co1 1 1.33901484 1.87780245 4.07323233 1
Co Co2 1 1.33901484 1.87780245 1.16397525 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuCo2Cu | Pmmm | 47 | orthorhombic | mmm | 11,928.536807 | false |
[CIF]
data_NaMoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12047111
_cell_length_b 5.12047111
_cell_length_c 4.16141037
_cell_angle_alpha 97.90235480
_cell_angle_beta 97.90235480
_cell_angle_gamma 36.43883795
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMoP2
_chemical_formula_sum 'Na1 Mo1 P2'
_cell_volume 64.12437763
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 4.49777730 -0.00000000 2.43138624 1
Na Na1 1 2.12488783 -0.00000000 0.54589552 1
P P2 1 9.31569345 -0.00000000 0.45141893 1
P P3 1 7.47695743 -0.00000000 2.74768210 1
[/CIF]
| MoNaP2 | Cm | 8 | monoclinic | m | 4,684.443478 | false |
[CIF]
data_Na2InOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79398486
_cell_length_b 4.48818690
_cell_length_c 6.55390442
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2InOs
_chemical_formula_sum 'Na2 In1 Os1'
_cell_volume 82.18547806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 4.63993396 1
Na Na1 1 1.39699243 2.24409345 0.01047347 1
Na Na2 1 0.00000000 0.00000000 1.72527851 1
Os Os3 1 1.39699243 2.24409345 3.45517063 1
[/CIF]
| InNa2Os | Pmm2 | 25 | orthorhombic | mm2 | 7,092.432325 | false |
[CIF]
data_Tl5Mo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08437888
_cell_length_b 8.08437888
_cell_length_c 8.08437888
_cell_angle_alpha 92.34220946
_cell_angle_beta 92.34220946
_cell_angle_gamma 156.67362982
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl5Mo4
_chemical_formula_sum 'Tl5 Mo4'
_cell_volume 204.89882728
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00000000 7.05982161 0.00000000 1
Mo Mo1 1 0.00000000 4.13715765 -0.00000000 1
Mo Mo2 1 4.13715765 0.00000000 -0.00000000 1
Mo Mo3 1 7.05982161 -0.00000000 -0.00000000 1
Tl Tl4 1 0.00000000 0.00000000 0.00000000 1
Tl Tl5 1 -1.87834982 1.87834982 1.63432237 1
Tl Tl6 1 1.87834982 -1.87834982 1.63432237 1
Tl Tl7 1 3.72013981 3.72013981 -0.00000000 1
Tl Tl8 1 1.87834982 1.87834982 1.63432237 1
[/CIF]
| Mo4Tl5 | I4/mmm | 139 | tetragonal | 4/mmm | 11,392.518041 | false |
[CIF]
data_Zr3Fe5Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86546002
_cell_length_b 7.86546002
_cell_length_c 5.43654467
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Fe5Sb
_chemical_formula_sum 'Zr6 Fe10 Sb2'
_cell_volume 291.27408574
_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
Fe Fe0 1 -2.68676888 4.65362020 4.07740850 1
Fe Fe1 1 1.24596113 2.15806798 4.07740850 1
Fe Fe2 1 5.37353775 0.00000000 4.07740850 1
Fe Fe3 1 -1.24596113 2.15806798 1.35913617 1
Fe Fe4 1 2.68676888 4.65362020 1.35913617 1
Fe Fe5 1 2.49192226 0.00000000 1.35913617 1
Fe Fe6 1 3.93273001 2.27056273 2.71827233 1
Fe Fe7 1 -0.00000000 4.54112546 0.00000000 1
Fe Fe8 1 -0.00000000 4.54112546 2.71827233 1
Fe Fe9 1 3.93273001 2.27056273 0.00000000 1
Sb Sb10 1 0.00000000 0.00000000 2.71827233 1
Sb Sb11 1 0.00000000 0.00000000 0.00000000 1
Zr Zr12 1 -1.43668459 2.48841071 4.07740850 1
Zr Zr13 1 2.49604541 4.32327747 4.07740850 1
Zr Zr14 1 2.87336919 0.00000000 4.07740850 1
Zr Zr15 1 -2.49604541 4.32327747 1.35913617 1
Zr Zr16 1 1.43668459 2.48841071 1.35913617 1
Zr Zr17 1 4.99209083 0.00000000 1.35913617 1
[/CIF]
| Fe10Sb2Zr6 | P6_3/mcm | 193 | hexagonal | 6/mmm | 7,692.219496 | false |
[CIF]
data_InFeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07338189
_cell_length_b 3.07338189
_cell_length_c 5.15020615
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.40270002
_symmetry_Int_Tables_number 1
_chemical_formula_structural InFeB2
_chemical_formula_sum 'In1 Fe1 B2'
_cell_volume 47.11826915
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.88364022 0.00000000 4.32638067 1
B B1 1 1.88364022 0.00000000 0.82382548 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.00000000 0.00000000 2.57510307 1
[/CIF]
| B2FeIn | Cmmm | 65 | orthorhombic | mmm | 6,776.495831 | false |
[CIF]
data_YTeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55647076
_cell_length_b 4.55647076
_cell_length_c 4.76882145
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTeCl2
_chemical_formula_sum 'Y1 Te1 Cl2'
_cell_volume 99.00753262
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.27823538 2.38441073 1
Cl Cl1 1 2.27823538 0.00000000 2.38441073 1
Te Te2 1 2.27823538 2.27823538 0.00000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Cl2TeY | P4/mmm | 123 | tetragonal | 4/mmm | 4,820.427219 | false |
[CIF]
data_LiMnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59025912
_cell_length_b 4.59025912
_cell_length_c 4.59025912
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnAs2
_chemical_formula_sum 'Li1 Mn1 As2'
_cell_volume 68.39063059
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.24580335 3.24580335 3.24580335 1
As As1 1 4.86870503 4.86870503 4.86870503 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 1.62290168 1.62290168 1.62290167 1
[/CIF]
| As2LiMn | F-43m | 216 | cubic | -43m | 5,140.66117 | false |
[CIF]
data_KMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26841677
_cell_length_b 5.26841677
_cell_length_c 7.25821612
_cell_angle_alpha 97.92100054
_cell_angle_beta 97.92100054
_cell_angle_gamma 37.79997084
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMgCd2
_chemical_formula_sum 'K1 Mg1 Cd2'
_cell_volume 122.15961889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.75237834 -0.00000000 5.91093912 1
Cd Cd1 1 7.15912871 0.00000000 1.26986513 1
K K2 1 4.45575353 0.00000000 3.59040212 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Cd2KMg | C2/m | 12 | monoclinic | 2/m | 3,917.901636 | false |
[CIF]
data_ZrSi2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99317516
_cell_length_b 2.99317516
_cell_length_c 6.80297112
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSi2Os
_chemical_formula_sum 'Zr1 Si2 Os1'
_cell_volume 60.94848182
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 3.40148556 1
Si Si1 1 1.49658758 1.49658758 4.84557387 1
Si Si2 1 1.49658758 1.49658758 1.95739725 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| OsSi2Zr | P4/mmm | 123 | tetragonal | 4/mmm | 9,198.580271 | false |
[CIF]
data_NaCoB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73024129
_cell_length_b 3.73024129
_cell_length_c 5.10507032
_cell_angle_alpha 99.34979868
_cell_angle_beta 99.34979868
_cell_angle_gamma 47.98144937
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCoB2
_chemical_formula_sum 'Na1 Co1 B2'
_cell_volume 51.93319390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93316954 -0.00000000 2.56529028 1
B B1 1 4.97501050 0.00000000 2.45841753 1
Co Co2 1 2.95409002 0.00000000 2.51185390 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| B2CoNa | C2/m | 12 | monoclinic | 2/m | 3,310.800769 | false |
[CIF]
data_HoTa7O19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26360967
_cell_length_b 6.26360967
_cell_length_c 20.09300400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTa7O19
_chemical_formula_sum 'Ho2 Ta14 O38'
_cell_volume 682.69209550
_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
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.00000000 0.00000000 10.04650200 1
Ta Ta2 1 -2.00328092 3.76319253 3.12199068 1
Ta Ta3 1 -2.00328092 3.76319253 6.92451132 1
Ta Ta4 1 -1.12885595 5.27774100 13.16849268 1
Ta Ta5 1 -1.12885595 5.27774100 16.97101332 1
Ta Ta6 1 -0.87442500 1.80795672 16.97101332 1
Ta Ta7 1 -0.87442500 1.80795672 13.16849268 1
Ta Ta8 1 -0.00000003 3.61629675 10.04650200 1
Ta Ta9 1 -0.00000003 3.61629675 0.00000000 1
Ta Ta10 1 0.87442493 1.80795672 3.12199068 1
Ta Ta11 1 0.87442493 1.80795672 6.92451132 1
Ta Ta12 1 1.12885589 5.27774100 3.12199068 1
Ta Ta13 1 1.12885589 5.27774100 6.92451132 1
Ta Ta14 1 2.00328085 3.76319253 16.97101332 1
Ta Ta15 1 2.00328085 3.76319253 13.16849268 1
O O16 1 3.90499731 0.46577542 13.12525254 1
O O17 1 3.90499731 0.46577542 17.01425346 1
O O18 1 1.43689082 5.20631733 5.02325100 1
O O19 1 4.68093014 1.80973051 6.96775146 1
O O20 1 4.68093014 1.80973051 3.07875054 1
O O21 1 2.09544361 4.06567044 15.06975300 1
O O22 1 2.35587197 3.14893922 3.07875054 1
O O23 1 2.35587197 3.14893922 6.96775146 1
O O24 1 -0.65855282 1.57690248 15.06975300 1
O O25 1 0.00000000 0.00000000 2.62651730 1
O O26 1 0.00000000 0.00000000 17.46648670 1
O O27 1 0.00000000 0.00000000 12.67301930 1
O O28 1 0.00000000 0.00000000 7.41998470 1
O O29 1 0.65855276 1.57690248 5.02325100 1
O O30 1 3.90773764 3.14893922 13.12525254 1
O O31 1 3.90773764 3.14893922 17.01425346 1
O O32 1 -2.09544367 4.06567044 5.02325100 1
O O33 1 -1.65645545 3.89169221 1.11375521 1
O O34 1 -1.65645545 3.89169221 8.93274679 1
O O35 1 1.58267947 1.80973051 17.01425346 1
O O36 1 1.58267947 1.80973051 13.12525254 1
O O37 1 -1.43689088 5.20631733 15.06975300 1
O O38 1 -1.06672721 4.91313149 18.97924879 1
O O39 1 -1.06672721 4.91313149 11.16025721 1
O O40 1 2.35861230 0.46577542 3.07875054 1
O O41 1 2.35861230 0.46577542 6.96775146 1
O O42 1 -0.58972828 2.04406654 11.16025721 1
O O43 1 -0.58972828 2.04406654 18.97924879 1
O O44 1 -0.00000003 3.61629675 6.70421162 1
O O45 1 -0.00000003 3.61629675 16.75071362 1
O O46 1 -0.00000003 3.61629675 13.38879238 1
O O47 1 -0.00000003 3.61629675 3.34229038 1
O O48 1 0.58972821 2.04406654 1.11375521 1
O O49 1 0.58972821 2.04406654 8.93274679 1
O O50 1 1.06672715 4.91313149 1.11375521 1
O O51 1 1.06672715 4.91313149 8.93274679 1
O O52 1 1.65645539 3.89169221 11.16025721 1
O O53 1 1.65645539 3.89169221 18.97924879 1
[/CIF]
| Ho2O38Ta14 | P-6c2 | 188 | hexagonal | -6m2 | 8,442.913783 | true |
[CIF]
data_PPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82206526
_cell_length_b 3.82206526
_cell_length_c 3.82206526
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PPbO3
_chemical_formula_sum 'P1 Pb1 O3'
_cell_volume 55.83342819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.91103263 1.91103263 1.91103263 1
P P1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.00000000 1.91103263 0.00000000 1
O O3 1 0.00000000 0.00000000 1.91103263 1
O O4 1 1.91103263 0.00000000 0.00000000 1
[/CIF]
| O3PPb | Pm-3m | 221 | cubic | m-3m | 8,511.025349 | false |
[CIF]
data_ReTeOs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73824247
_cell_length_b 4.73824247
_cell_length_c 4.73824247
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReTeOs3
_chemical_formula_sum 'Re1 Te1 Os3'
_cell_volume 106.37800548
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.36912124 2.36912124 2.36912124 1
Te Te1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 0.00000000 2.36912124 0.00000000 1
Os Os3 1 0.00000000 0.00000000 2.36912124 1
Os Os4 1 2.36912124 0.00000000 0.00000000 1
[/CIF]
| Os3ReTe | Pm-3m | 221 | cubic | m-3m | 13,806.818583 | false |
[CIF]
data_BaCo2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54315494
_cell_length_b 5.54315494
_cell_length_c 4.06058821
_cell_angle_alpha 111.24501930
_cell_angle_beta 111.24501930
_cell_angle_gamma 113.08874940
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCo2Se
_chemical_formula_sum 'Ba1 Co2 Se1'
_cell_volume 86.49808482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.05589136 0.00000000 0.00000000 1
Co Co1 1 0.19345749 -2.31236322 1.53010960 1
Co Co2 1 0.19345749 2.31236322 1.53010960 1
Se Se3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaCo2Se | C2/m | 12 | monoclinic | 2/m | 6,414.879121 | false |
[CIF]
data_NiHg2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88610677
_cell_length_b 4.88610677
_cell_length_c 4.07244059
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.59878874
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiHg2Te
_chemical_formula_sum 'Ni1 Hg2 Te1'
_cell_volume 89.76046349
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.35553604 -2.03249401 2.03622029 1
Hg Hg1 1 1.35553604 2.03249401 2.03622029 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 2.71107208 0.00000000 0.00000000 1
[/CIF]
| Hg2NiTe | Cmmm | 65 | orthorhombic | mmm | 10,868.064773 | false |
[CIF]
data_SrPb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45086303
_cell_length_b 4.45086303
_cell_length_c 11.49397908
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPb5
_chemical_formula_sum 'Sr1 Pb5'
_cell_volume 227.69781417
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.22543151 2.22543151 9.09924934 1
Pb Pb1 1 2.22543151 2.22543151 2.39472974 1
Pb Pb2 1 0.00000000 0.00000000 7.48850461 1
Pb Pb3 1 0.00000000 0.00000000 4.00547447 1
Pb Pb4 1 2.22543151 2.22543151 5.74698954 1
Sr Sr5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Pb5Sr | P4/mmm | 123 | tetragonal | 4/mmm | 8,194.259189 | false |
[CIF]
data_InFeAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94042232
_cell_length_b 3.96577251
_cell_length_c 6.06592627
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.41063750
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InFeAg2
_chemical_formula_sum 'In1 Fe1 Ag2'
_cell_volume 70.71360815
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.93019697 0.00000000 0.05830408 1
Ag Ag1 1 1.43927382 1.98288625 1.58699976 1
Fe Fe2 1 -0.06575583 0.00000000 3.00262154 1
In In3 1 1.35313525 1.98288625 4.44820647 1
[/CIF]
| Ag2FeIn | Pm | 6 | monoclinic | m | 9,073.660867 | false |
[CIF]
data_Zr5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09854553
_cell_length_b 8.09854553
_cell_length_c 5.63158611
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Ge3
_chemical_formula_sum 'Zr10 Ge6'
_cell_volume 319.87140456
_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
Ge Ge0 1 4.95176330 0.00000000 1.40789653 1
Ge Ge1 1 1.57339112 2.72519335 1.40789653 1
Ge Ge2 1 -2.47588165 4.28835281 1.40789653 1
Ge Ge3 1 3.14678223 0.00000000 4.22368958 1
Ge Ge4 1 -1.57339112 2.72519335 4.22368958 1
Ge Ge5 1 2.47588165 4.28835281 4.22368958 1
Zr Zr6 1 4.04927277 2.33784872 0.00000000 1
Zr Zr7 1 -0.00000000 4.67569744 0.00000000 1
Zr Zr8 1 2.05100804 0.00000000 1.40789653 1
Zr Zr9 1 -1.02550402 1.77622507 1.40789653 1
Zr Zr10 1 3.02376875 5.23732110 1.40789653 1
Zr Zr11 1 4.04927277 2.33784872 2.81579305 1
Zr Zr12 1 -0.00000000 4.67569744 2.81579305 1
Zr Zr13 1 6.04753749 0.00000000 4.22368958 1
Zr Zr14 1 1.02550402 1.77622507 4.22368958 1
Zr Zr15 1 -3.02376875 5.23732110 4.22368958 1
[/CIF]
| Ge6Zr10 | P6_3/mcm | 193 | hexagonal | 6/mmm | 6,998.25515 | false |
[CIF]
data_ScNbAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61776738
_cell_length_b 4.61776738
_cell_length_c 4.61776738
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNbAlPd
_chemical_formula_sum 'Sc1 Nb1 Al1 Pd1'
_cell_volume 69.62755668
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.26525463 3.26525463 3.26525462 1
Pd Pd1 1 1.63262731 1.63262731 1.63262731 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 4.89788194 4.89788194 4.89788194 1
[/CIF]
| AlNbPdSc | F-43m | 216 | cubic | -43m | 6,469.337853 | false |
[CIF]
data_BeVCrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12038533
_cell_length_b 4.12038533
_cell_length_c 4.12038533
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeVCrPd
_chemical_formula_sum 'Be1 V1 Cr1 Pd1'
_cell_volume 49.46505541
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.91355241 2.91355241 2.91355241 1
Pd Pd2 1 1.45677620 1.45677620 1.45677621 1
V V3 1 4.37032862 4.37032862 4.37032862 1
[/CIF]
| BeCrPdV | F-43m | 216 | cubic | -43m | 7,330.661029 | false |
[CIF]
data_MnAgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16969849
_cell_length_b 4.16969849
_cell_length_c 4.16969849
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAgRh
_chemical_formula_sum 'Mn1 Ag1 Rh1'
_cell_volume 51.26240297
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.94842208 2.94842208 2.94842208 1
Mn Mn1 1 -0.00000000 -0.00000000 0.00000000 1
Rh Rh2 1 4.42263312 4.42263312 4.42263312 1
[/CIF]
| AgMnRh | F-43m | 216 | cubic | -43m | 8,607.180067 | false |
[CIF]
data_CrNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92394138
_cell_length_b 3.92394138
_cell_length_c 3.92394138
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrNiGe
_chemical_formula_sum 'Cr1 Ni1 Ge1'
_cell_volume 42.72209438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ge Ge1 1 2.77464556 2.77464556 2.77464556 1
Ni Ni2 1 1.38732278 1.38732278 1.38732278 1
[/CIF]
| CrGeNi | F-43m | 216 | cubic | -43m | 7,125.722678 | false |
[CIF]
data_GdTa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60834486
_cell_length_b 3.60834486
_cell_length_c 3.60834486
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTa
_chemical_formula_sum 'Gd1 Ta1'
_cell_volume 46.98120081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Ta Ta1 1 1.80417243 1.80417243 1.80417243 1
[/CIF]
| GdTa | Pm-3m | 221 | cubic | m-3m | 11,953.521456 | false |
[CIF]
data_Al2InSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89715282
_cell_length_b 4.89715282
_cell_length_c 3.57440609
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 99.33299917
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2InSe
_chemical_formula_sum 'Al2 In1 Se1'
_cell_volume 84.58704073
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.58480581 1.86652537 1.78720305 1
Al Al1 1 1.58480581 -1.86652538 1.78720305 1
In In2 1 3.16961162 -0.00000000 0.00000000 1
Se Se3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Al2InSe | Cmmm | 65 | orthorhombic | mmm | 4,863.436923 | false |
[CIF]
data_NbGaPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25097558
_cell_length_b 5.25097558
_cell_length_c 5.25097558
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbGaPt4
_chemical_formula_sum 'Nb1 Ga1 Pt4'
_cell_volume 102.37761259
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nb Nb1 1 1.85650022 1.85650022 1.85650022 1
Pt Pt2 1 2.78660079 2.78660079 4.63940009 1
Pt Pt3 1 2.78660079 4.63940009 2.78660079 1
Pt Pt4 1 4.63940009 2.78660079 2.78660079 1
Pt Pt5 1 4.63940009 4.63940009 4.63940009 1
[/CIF]
| GaNbPt4 | F-43m | 216 | cubic | -43m | 15,294.66074 | false |
[CIF]
data_BaAl2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98901585
_cell_length_b 4.98901585
_cell_length_c 4.98901585
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAl2Rh
_chemical_formula_sum 'Ba1 Al2 Rh1'
_cell_volume 87.80710389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.76388347 1.76388347 1.76388347 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 5.29165041 5.29165041 5.29165041 1
Rh Rh3 1 3.52776694 3.52776694 3.52776694 1
[/CIF]
| Al2BaRh | F-43m | 216 | cubic | -43m | 5,563.596 | false |
[CIF]
data_GePdCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85451645
_cell_length_b 5.85451645
_cell_length_c 5.85451645
_cell_angle_alpha 141.28383072
_cell_angle_beta 141.28383072
_cell_angle_gamma 55.90907332
_symmetry_Int_Tables_number 1
_chemical_formula_structural GePdCl2
_chemical_formula_sum 'Ge1 Pd1 Cl2'
_cell_volume 77.90084897
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cl Cl1 1 1.94060253 0.00000000 2.58570525 1
Ge Ge2 1 -0.00000000 0.00000000 5.17141050 1
Pd Pd3 1 -0.00000000 1.94060253 2.58570525 1
[/CIF]
| Cl2GePd | I-4m2 | 119 | tetragonal | -42m | 5,328.28992 | false |
[CIF]
data_Ta2POs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95740245
_cell_length_b 4.95740245
_cell_length_c 4.95740245
_cell_angle_alpha 140.88592916
_cell_angle_beta 122.52306930
_cell_angle_gamma 71.72786707
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2POs
_chemical_formula_sum 'Ta2 P1 Os1'
_cell_volume 63.56489407
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00000000 0.00000000 4.01753144 1
P P1 1 0.00000000 0.00000000 0.00000000 1
Ta Ta2 1 0.00000000 2.38357987 2.15347198 1
Ta Ta3 1 1.65946594 0.00000000 1.86405946 1
[/CIF]
| OsPTa2 | Immm | 71 | orthorhombic | mmm | 15,232.614641 | false |
[CIF]
data_Ge3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55425490
_cell_length_b 5.55425490
_cell_length_c 5.55425490
_cell_angle_alpha 141.54708212
_cell_angle_beta 141.54708212
_cell_angle_gamma 55.51163484
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge3B
_chemical_formula_sum 'Ge3 B1'
_cell_volume 65.77215193
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ge Ge1 1 0.00000000 -0.00000000 4.91518432 1
Ge Ge2 1 -0.00000000 1.82903125 2.45759216 1
Ge Ge3 1 1.82903125 -0.00000000 2.45759216 1
[/CIF]
| BGe3 | I4/mmm | 139 | tetragonal | 4/mmm | 5,774.735205 | false |
[CIF]
data_LiRuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88860310
_cell_length_b 8.88860310
_cell_length_c 8.88860310
_cell_angle_alpha 17.59614359
_cell_angle_beta 17.59614359
_cell_angle_gamma 17.59614359
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiRuRh2
_chemical_formula_sum 'Li1 Ru1 Rh2'
_cell_volume 56.01746937
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh1 1 0.00000000 0.00000000 6.53237022 1
Rh Rh2 1 -0.00000000 0.00000000 19.71425564 1
Ru Ru3 1 0.00000000 0.00000000 13.12331293 1
[/CIF]
| LiRh2Ru | R-3m | 166 | trigonal | -3m | 9,302.699631 | false |
[CIF]
data_LaTa2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66893630
_cell_length_b 5.66893630
_cell_length_c 2.96107301
_cell_angle_alpha 99.28748290
_cell_angle_beta 99.28748290
_cell_angle_gamma 120.07052274
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTa2Ir
_chemical_formula_sum 'La1 Ta2 Ir1'
_cell_volume 77.93439145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 2.83144621 0.00000000 0.00000000 1
La La1 1 -0.00000000 0.00000000 0.00000000 1
Ta Ta2 1 0.93733076 -2.45559316 1.40111709 1
Ta Ta3 1 0.93733076 2.45559316 1.40111709 1
[/CIF]
| IrLaTa2 | C2/m | 12 | monoclinic | 2/m | 14,766.059288 | false |
[CIF]
data_Mg2MnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22227260
_cell_length_b 9.22227260
_cell_length_c 9.22227260
_cell_angle_alpha 19.23433480
_cell_angle_beta 19.23433480
_cell_angle_gamma 19.23433480
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2MnAs
_chemical_formula_sum 'Mg2 Mn1 As1'
_cell_volume 74.41080990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 13.57357093 1
Mg Mg1 1 -0.00000000 0.00000000 20.34089190 1
Mg Mg2 1 0.00000000 0.00000000 6.80624997 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AsMg2Mn | R-3m | 166 | trigonal | -3m | 3,982.698451 | false |
[CIF]
data_CdSi2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90928081
_cell_length_b 4.90928081
_cell_length_c 4.90928081
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSi2Sb
_chemical_formula_sum 'Cd1 Si2 Sb1'
_cell_volume 83.66400005
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.47138575 3.47138575 3.47138575 1
Sb Sb1 1 5.20707863 5.20707863 5.20707863 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Si Si3 1 1.73569288 1.73569288 1.73569288 1
[/CIF]
| CdSbSi2 | F-43m | 216 | cubic | -43m | 5,762.624706 | false |
[CIF]
data_ReTc2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44277644
_cell_length_b 4.44277644
_cell_length_c 4.44277644
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReTc2Br
_chemical_formula_sum 'Re1 Tc2 Br1'
_cell_volume 62.00809417
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 -0.00000000 -0.00000000 -0.00000000 1
Re Re1 1 4.71227602 4.71227602 4.71227603 1
Tc Tc2 1 3.14151735 3.14151735 3.14151735 1
Tc Tc3 1 1.57075867 1.57075867 1.57075868 1
[/CIF]
| BrReTc2 | F-43m | 216 | cubic | -43m | 12,423.586629 | false |
[CIF]
data_CaOsPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60914765
_cell_length_b 4.60914765
_cell_length_c 4.60914765
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaOsPd2
_chemical_formula_sum 'Ca1 Os1 Pd2'
_cell_volume 69.23837472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.25915956 3.25915956 3.25915956 1
Pd Pd2 1 1.62957978 1.62957978 1.62957978 1
Pd Pd3 1 4.88873934 4.88873934 4.88873934 1
[/CIF]
| CaOsPd2 | Fm-3m | 225 | cubic | m-3m | 10,627.987287 | false |
[CIF]
data_CoPbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51605785
_cell_length_b 4.51605785
_cell_length_c 4.51605785
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPbAu
_chemical_formula_sum 'Co1 Pb1 Au1'
_cell_volume 65.12736267
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.19333513 3.19333513 3.19333513 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 4.79000270 4.79000270 4.79000270 1
[/CIF]
| AuCoPb | F-43m | 216 | cubic | -43m | 11,807.560115 | false |
[CIF]
data_Si2SeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79453709
_cell_length_b 7.09862667
_cell_length_c 7.09862667
_cell_angle_alpha 29.21802234
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2SeBr
_chemical_formula_sum 'Si2 Se1 Br1'
_cell_volume 117.93279791
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.39726854 -0.00000000 12.20911629 1
Se Se1 1 0.00000000 0.00000000 8.48151829 1
Si Si2 1 2.39726854 -0.00000000 3.59531487 1
Si Si3 1 0.00000000 -0.00000000 3.15432758 1
[/CIF]
| BrSeSi2 | Amm2 | 38 | orthorhombic | mm2 | 3,027.77691 | false |
[CIF]
data_KNpAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34549222
_cell_length_b 7.34549222
_cell_length_c 10.40361015
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.66546131
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNpAgS3
_chemical_formula_sum 'K2 Np2 Ag2 S6'
_cell_volume 300.23923685
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 2.04529711 0.66150016 2.60090254 1
Ag Ag1 1 2.04529711 -0.66150016 7.80270761 1
K K2 1 2.04529711 -3.37889366 2.60090254 1
K K3 1 2.04529711 3.37889366 7.80270761 1
Np Np4 1 0.00000000 0.00000000 5.20180508 1
Np Np5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 2.04529711 1.75721973 4.81336829 1
S S7 1 2.04529711 6.18028045 2.60090254 1
S S8 1 2.04529711 1.75721973 0.38843678 1
S S9 1 2.04529711 -1.75721973 10.01517337 1
S S10 1 2.04529711 -6.18028045 7.80270761 1
S S11 1 2.04529711 -1.75721973 5.59024186 1
[/CIF]
| Ag2K2Np2S6 | Cmcm | 63 | orthorhombic | mmm | 5,311.277349 | false |
[CIF]
data_Si2AuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19681279
_cell_length_b 6.19681279
_cell_length_c 6.19681279
_cell_angle_alpha 143.75923671
_cell_angle_beta 143.75923671
_cell_angle_gamma 52.18746992
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2AuBr
_chemical_formula_sum 'Si2 Au1 Br1'
_cell_volume 82.68741609
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.92729884 -0.00000000 2.78260341 1
Br Br1 1 0.00000000 -0.00000000 5.56520683 1
Si Si2 1 0.00000000 1.92729884 2.78260341 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuBrSi2 | I-4m2 | 119 | tetragonal | -42m | 6,688.182583 | false |
[CIF]
data_MnInAgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56906594
_cell_length_b 4.56906594
_cell_length_c 4.56906594
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnInAgIr
_chemical_formula_sum 'Mn1 In1 Ag1 Ir1'
_cell_volume 67.44772095
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.84622627 4.84622627 4.84622627 1
In In1 1 3.23081751 3.23081751 3.23081751 1
Ir Ir2 1 1.61540876 1.61540876 1.61540876 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AgInIrMn | F-43m | 216 | cubic | -43m | 11,567.325499 | false |
[CIF]
data_AlCrW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35762027
_cell_length_b 4.35762027
_cell_length_c 4.35762027
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCrW2
_chemical_formula_sum 'Al1 Cr1 W2'
_cell_volume 58.51041117
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 4.62195427 4.62195427 4.62195427 1
W W2 1 3.08130284 3.08130284 3.08130284 1
W W3 1 1.54065142 1.54065142 1.54065142 1
[/CIF]
| AlCrW2 | F-43m | 216 | cubic | -43m | 12,676.247585 | false |
[CIF]
data_MnAl2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00430349
_cell_length_b 5.00430349
_cell_length_c 3.00046156
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAl2Br
_chemical_formula_sum 'Mn1 Al2 Br1'
_cell_volume 75.14071913
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.50215174 1.50023078 1
Al Al1 1 2.50215174 0.00000000 1.50023078 1
Br Br2 1 2.50215174 2.50215174 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Al2BrMn | P4/mmm | 123 | tetragonal | 4/mmm | 4,172.415237 | false |
[CIF]
data_ScNb2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14821520
_cell_length_b 3.14821520
_cell_length_c 6.91471651
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNb2Co
_chemical_formula_sum 'Sc1 Nb2 Co1'
_cell_volume 68.53354587
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.57410760 1.57410760 5.36232663 1
Nb Nb1 1 0.00000000 0.00000000 6.69420973 1
Nb Nb2 1 1.57410760 1.57410760 1.61775905 1
Sc Sc3 1 0.00000000 0.00000000 3.61249587 1
[/CIF]
| CoNb2Sc | P4mm | 99 | tetragonal | 4mm | 7,019.907657 | false |
[CIF]
data_CuMoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77854454
_cell_length_b 4.77854454
_cell_length_c 4.77854454
_cell_angle_alpha 141.12591065
_cell_angle_beta 141.12591065
_cell_angle_gamma 56.14768700
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuMoOs
_chemical_formula_sum 'Cu1 Mo1 Os1'
_cell_volume 42.64562221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01240194 1
Mo Mo1 1 -0.00000000 0.00000000 2.79178799 1
Os Os2 1 0.00000000 -0.00000000 5.62842934 1
[/CIF]
| CuMoOs | I4mm | 107 | tetragonal | 4mm | 13,618.05177 | false |
[CIF]
data_MgTiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87738528
_cell_length_b 2.87738528
_cell_length_c 8.14787889
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiPt2
_chemical_formula_sum 'Mg1 Ti1 Pt2'
_cell_volume 67.45910882
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.33838638 1
Pt Pt1 1 1.43869264 1.43869264 8.12391451 1
Pt Pt2 1 0.00000000 0.00000000 2.08488789 1
Ti Ti3 1 1.43869264 1.43869264 3.82250837 1
[/CIF]
| MgPt2Ti | P4mm | 99 | tetragonal | 4mm | 11,381.485453 | false |
[CIF]
data_MgGaRePb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81902813
_cell_length_b 4.81902813
_cell_length_c 4.81902813
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGaRePb
_chemical_formula_sum 'Mg1 Ga1 Re1 Pb1'
_cell_volume 79.13404882
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 1.70378374 1.70378373 1.70378374 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 3.40756747 3.40756747 3.40756747 1
Re Re3 1 5.11135121 5.11135121 5.11135121 1
[/CIF]
| GaMgPbRe | F-43m | 216 | cubic | -43m | 10,228.27559 | false |
[CIF]
data_AlInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09161259
_cell_length_b 3.71610134
_cell_length_c 5.53482777
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlInCu2
_chemical_formula_sum 'Al1 In1 Cu2'
_cell_volume 63.58822868
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.38716634 1
Cu Cu1 1 1.54580630 1.85805067 5.46900073 1
Cu Cu2 1 0.00000000 0.00000000 1.31605269 1
In In3 1 1.54580630 1.85805067 2.66484971 1
[/CIF]
| AlCu2In | Pmm2 | 25 | orthorhombic | mm2 | 7,021.81699 | false |
[CIF]
data_SrMg2Be
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08578431
_cell_length_b 5.08578431
_cell_length_c 5.08578431
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg2Be
_chemical_formula_sum 'Sr1 Mg2 Be1'
_cell_volume 93.01624726
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 5.39428886 5.39428886 5.39428886 1
Mg Mg2 1 1.79809629 1.79809629 1.79809629 1
Sr Sr3 1 3.59619257 3.59619257 3.59619257 1
[/CIF]
| BeMg2Sr | Fm-3m | 225 | cubic | m-3m | 2,592.883764 | false |
[CIF]
data_LaRhI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47690901
_cell_length_b 6.47690901
_cell_length_c 6.47690901
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaRhI3
_chemical_formula_sum 'La1 Rh1 I3'
_cell_volume 271.70860199
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 3.23845450 0.00000000 3.23845450 1
I I1 1 3.23845450 3.23845450 0.00000000 1
I I2 1 0.00000000 3.23845450 3.23845450 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
La La4 1 3.23845450 3.23845450 3.23845450 1
[/CIF]
| I3LaRh | Pm-3m | 221 | cubic | m-3m | 3,804.539294 | false |
[CIF]
data_BaYRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23976810
_cell_length_b 4.23976810
_cell_length_c 8.40290275
_cell_angle_alpha 104.09139210
_cell_angle_beta 104.09139210
_cell_angle_gamma 60.13738745
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYRe2
_chemical_formula_sum 'Ba1 Y1 Re2'
_cell_volume 125.70111531
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.88053805 0.00000000 1.35565486 1
Re Re1 1 4.96543151 0.00000000 7.08931050 1
Re Re2 1 0.07392810 0.00000000 6.68758419 1
Y Y3 1 2.51616356 0.00000000 5.02625263 1
[/CIF]
| BaRe2Y | Cm | 8 | monoclinic | m | 7,908.255062 | false |
[CIF]
data_KBiBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90921612
_cell_length_b 9.90921612
_cell_length_c 9.90921612
_cell_angle_alpha 22.57959075
_cell_angle_beta 22.57959075
_cell_angle_gamma 22.57959075
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBiBr2
_chemical_formula_sum 'K1 Bi1 Br2'
_cell_volume 125.83955899
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 14.47905883 1
Br Br1 1 0.00000000 -0.00000000 21.57519749 1
Br Br2 1 0.00000000 0.00000000 7.38292017 1
K K3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BiBr2K | R-3m | 166 | trigonal | -3m | 5,382.344037 | false |
[CIF]
data_K2FeMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89318422
_cell_length_b 3.89318422
_cell_length_c 10.06978078
_cell_angle_alpha 99.11004195
_cell_angle_beta 99.11004195
_cell_angle_gamma 60.19786484
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2FeMo
_chemical_formula_sum 'K2 Fe1 Mo1'
_cell_volume 130.20443451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 4.64348605 0.00000000 3.84792347 1
K K1 1 0.14082664 0.00000000 0.87297170 1
K K2 1 0.15900848 0.00000000 6.50300262 1
Mo Mo3 1 2.39709772 0.00000000 3.62567779 1
[/CIF]
| FeK2Mo | Cm | 8 | monoclinic | m | 2,933.284443 | false |
[CIF]
data_Sc2AsIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16699841
_cell_length_b 3.44621923
_cell_length_c 6.66840547
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.75310650
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2AsIr
_chemical_formula_sum 'Sc2 As1 Ir1'
_cell_volume 72.41352919
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.00000000 0.00000000 0.00000000 1
Ir Ir1 1 -0.33422717 0.00000000 3.31740864 1
Sc Sc2 1 1.19082763 1.72310962 4.92002646 1
Sc Sc3 1 1.30771643 1.72310962 1.71479082 1
[/CIF]
| AsIrSc2 | P2/m | 10 | monoclinic | 2/m | 8,187.643724 | false |
[CIF]
data_CoAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57871429
_cell_length_b 5.61311804
_cell_length_c 5.61832496
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.55392687
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAsS
_chemical_formula_sum 'Co4 As4 S4'
_cell_volume 175.75737662
_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
S S0 1 4.84416977 2.14427121 0.63904367 1
S S1 1 0.48419379 3.46884683 4.97370075 1
S S2 1 0.60936916 4.95083023 2.16732854 1
S S3 1 4.71899440 0.66228781 3.44541588 1
Co Co4 1 2.78935714 2.80655902 0.00000000 1
Co Co5 1 -0.12517536 2.80655902 2.80637221 1
Co Co6 1 0.00000000 0.00000000 0.00000000 1
Co Co7 1 2.66418178 0.00000000 2.80637221 1
As As8 1 1.88316642 0.69498108 4.89560934 1
As As9 1 3.44519714 4.91813696 0.71713508 1
As As10 1 2.00834178 2.11157794 2.08923713 1
As As11 1 3.32002178 3.50154010 3.52350729 1
[/CIF]
| As4Co4S4 | P2_1/c | 14 | monoclinic | 2/m | 6,270.378105 | false |
[CIF]
data_HfScBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83635706
_cell_length_b 4.83635706
_cell_length_c 4.83635706
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfScBi
_chemical_formula_sum 'Hf1 Sc1 Bi1'
_cell_volume 79.99080560
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 1.70991043 1.70991043 1.70991043 1
Hf Hf1 1 3.41982087 3.41982087 3.41982087 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BiHfSc | F-43m | 216 | cubic | -43m | 8,976.791509 | false |
[CIF]
data_In3CuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03276026
_cell_length_b 5.03276026
_cell_length_c 5.03276026
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3CuSi
_chemical_formula_sum 'In3 Si1 Cu1'
_cell_volume 127.47315318
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 2.51638013 2.51638013 2.51638013 1
In In2 1 2.51638013 0.00000000 2.51638013 1
In In3 1 2.51638013 2.51638013 0.00000000 1
In In4 1 0.00000000 2.51638013 2.51638013 1
[/CIF]
| CuIn3Si | Pm-3m | 221 | cubic | m-3m | 5,680.702101 | false |
[CIF]
data_NaZnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33262336
_cell_length_b 9.33262336
_cell_length_c 9.33262336
_cell_angle_alpha 18.29165781
_cell_angle_beta 18.29165781
_cell_angle_gamma 18.29165781
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZnSi2
_chemical_formula_sum 'Na1 Zn1 Si2'
_cell_volume 69.93106231
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 -0.00000000 0.00000000 -0.00000000 1
Si Si1 1 -0.00000000 0.00000000 6.65139885 1
Si Si2 1 0.00000000 0.00000000 20.87086520 1
Zn Zn3 1 -0.00000000 0.00000000 13.76113203 1
[/CIF]
| NaSi2Zn | R-3m | 166 | trigonal | -3m | 3,432.174284 | false |
[CIF]
data_VHg2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01507691
_cell_length_b 3.01507691
_cell_length_c 7.59152532
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VHg2B
_chemical_formula_sum 'V1 Hg2 B1'
_cell_volume 69.01219405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.76584504 1
Hg Hg1 1 1.50753846 1.50753846 7.33645758 1
Hg Hg2 1 0.00000000 0.00000000 2.32108776 1
V V3 1 1.50753846 1.50753846 4.55542291 1
[/CIF]
| BHg2V | P4mm | 99 | tetragonal | 4mm | 11,138.865245 | false |
[CIF]
data_Ca2MnMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14538633
_cell_length_b 3.78756357
_cell_length_c 7.55123350
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.68829430
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MnMo
_chemical_formula_sum 'Ca2 Mn1 Mo1'
_cell_volume 88.39974174
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.70006353 0.00000000 7.00110474 1
Ca Ca1 1 2.02349581 1.89378178 2.30568494 1
Mn Mn2 1 0.81555129 0.00000000 4.18979188 1
Mo Mo3 1 -0.17688492 1.89378178 5.05398088 1
[/CIF]
| Ca2MnMo | Pm | 6 | monoclinic | m | 4,340.219334 | false |
[CIF]
data_K2LaBe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58161000
_cell_length_b 4.58161000
_cell_length_c 7.41311760
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LaBe
_chemical_formula_sum 'K2 La1 Be1'
_cell_volume 155.60986493
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K1 1 2.29080500 2.29080500 1.54456672 1
K K2 1 2.29080500 2.29080500 5.86855088 1
La La3 1 0.00000000 0.00000000 3.70655880 1
[/CIF]
| BeK2La | P4/mmm | 123 | tetragonal | 4/mmm | 2,412.903251 | false |
[CIF]
data_K2SiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79610475
_cell_length_b 5.79610475
_cell_length_c 3.18921713
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.61969718
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SiPd
_chemical_formula_sum 'K2 Si1 Pd1'
_cell_volume 94.05051938
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.47915176 2.49215121 1.59460856 1
K K1 1 1.47915176 -2.49215121 1.59460856 1
Pd Pd2 1 2.95830352 -0.00000000 0.00000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| K2PdSi | Cmmm | 65 | orthorhombic | mmm | 3,755.430049 | false |
[CIF]
data_MnCr2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45874250
_cell_length_b 4.45874250
_cell_length_c 4.45874250
_cell_angle_alpha 143.12681025
_cell_angle_beta 131.32883582
_cell_angle_gamma 62.59061484
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCr2B
_chemical_formula_sum 'Mn1 Cr2 B1'
_cell_volume 39.48473215
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 -0.00000000 1.83735987 1.94013656 1
Cr Cr2 1 1.41009970 0.00000000 1.86986504 1
Mn Mn3 1 0.00000000 0.00000000 3.81000160 1
[/CIF]
| BCr2Mn | Immm | 71 | orthorhombic | mmm | 7,138.50527 | false |
[CIF]
data_MgFe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54216500
_cell_length_b 4.54216500
_cell_length_c 4.54216500
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFe2Pb
_chemical_formula_sum 'Mg1 Fe2 Pb1'
_cell_volume 66.26340069
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.21179567 3.21179567 3.21179567 1
Fe Fe1 1 4.81769350 4.81769350 4.81769351 1
Mg Mg2 1 -0.00000000 -0.00000000 0.00000000 1
Pb Pb3 1 1.60589784 1.60589784 1.60589784 1
[/CIF]
| Fe2MgPb | F-43m | 216 | cubic | -43m | 8,600.354026 | false |
[CIF]
data_CaTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04241118
_cell_length_b 4.04241118
_cell_length_c 7.37080359
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTl3
_chemical_formula_sum 'Ca1 Tl3'
_cell_volume 120.44695119
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 2.02120559 2.02120559 5.47479431 1
Tl Tl2 1 0.00000000 0.00000000 3.68540180 1
Tl Tl3 1 2.02120559 2.02120559 1.89600928 1
[/CIF]
| CaTl3 | P4/mmm | 123 | tetragonal | 4/mmm | 9,005.711117 | false |
[CIF]
data_BWBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75463084
_cell_length_b 4.75463084
_cell_length_c 4.75463084
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BWBr3
_chemical_formula_sum 'B1 W1 Br3'
_cell_volume 107.48563067
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Br Br1 1 0.00000000 2.37731542 0.00000000 1
Br Br2 1 0.00000000 0.00000000 2.37731542 1
Br Br3 1 2.37731542 0.00000000 0.00000000 1
W W4 1 2.37731542 2.37731542 2.37731542 1
[/CIF]
| BBr3W | Pm-3m | 221 | cubic | m-3m | 6,710.447956 | false |
[CIF]
data_NaScSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41684828
_cell_length_b 7.41684828
_cell_length_c 7.41684828
_cell_angle_alpha 152.11038511
_cell_angle_beta 150.13924878
_cell_angle_gamma 41.31524907
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaScSe2
_chemical_formula_sum 'Na1 Sc1 Se2'
_cell_volume 94.81409180
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 -0.00000000 0.00000000 7.49115299 1
Sc Sc1 1 0.00000000 1.91091451 4.17960452 1
Se Se2 1 0.00000000 0.00000000 13.04918716 1
Se Se3 1 1.78736480 0.00000000 3.03998955 1
[/CIF]
| NaScSe2 | Imm2 | 44 | orthorhombic | mm2 | 3,955.728315 | false |
[CIF]
data_LiSi4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90693422
_cell_length_b 4.90693422
_cell_length_c 4.90693422
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSi4Ru
_chemical_formula_sum 'Li1 Si4 Ru1'
_cell_volume 83.54408555
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ru Ru1 1 5.20458969 5.20458969 5.20458969 1
Si Si2 1 4.33883715 2.60061577 4.33883715 1
Si Si3 1 2.60061577 4.33883715 4.33883715 1
Si Si4 1 2.60061577 2.60061577 2.60061577 1
Si Si5 1 4.33883715 4.33883715 2.60061577 1
[/CIF]
| LiRuSi4 | F-43m | 216 | cubic | -43m | 4,379.780598 | false |
[CIF]
data_Sc2FeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49726132
_cell_length_b 4.49726132
_cell_length_c 3.19793803
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2FeRu
_chemical_formula_sum 'Sc2 Fe1 Ru1'
_cell_volume 64.67944593
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ru Ru1 1 2.24863066 2.24863066 0.00000000 1
Sc Sc2 1 2.24863066 0.00000000 1.59896901 1
Sc Sc3 1 0.00000000 2.24863066 1.59896901 1
[/CIF]
| FeRuSc2 | P4/mmm | 123 | tetragonal | 4/mmm | 6,336.875309 | false |
[CIF]
data_BaIn2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10818772
_cell_length_b 6.10818772
_cell_length_c 3.40083975
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.13561785
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaIn2Fe
_chemical_formula_sum 'Ba1 In2 Fe1'
_cell_volume 113.91167206
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.23071356 -0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 1.61535678 2.59193206 1.70041987 1
In In3 1 1.61535678 -2.59193206 1.70041987 1
[/CIF]
| BaFeIn2 | Cmmm | 65 | orthorhombic | mmm | 6,163.452691 | false |
[CIF]
data_Nb2GeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43149947
_cell_length_b 5.43149947
_cell_length_c 5.43149947
_cell_angle_alpha 140.12122104
_cell_angle_beta 140.12122104
_cell_angle_gamma 57.66928798
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2GeP
_chemical_formula_sum 'Nb2 Ge1 P1'
_cell_volume 65.29885809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 1.85228197 0.00000000 2.37903812 1
Nb Nb1 1 -0.00000000 0.00000000 4.75807624 1
Nb Nb2 1 0.00000000 1.85228197 2.37903812 1
P P3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| GeNb2P | I-4m2 | 119 | tetragonal | -42m | 7,360.068166 | false |
[CIF]
data_CaMnVRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40642288
_cell_length_b 4.40642288
_cell_length_c 4.40642288
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMnVRu
_chemical_formula_sum 'Ca1 Mn1 V1 Ru1'
_cell_volume 60.49834906
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 3.11581150 3.11581150 3.11581150 1
Ru Ru2 1 1.55790575 1.55790575 1.55790575 1
V V3 1 4.67371725 4.67371725 4.67371725 1
[/CIF]
| CaMnRuV | F-43m | 216 | cubic | -43m | 6,780.331949 | false |
[CIF]
data_MgCrAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.78741724
_cell_length_b 4.04552149
_cell_length_c 5.84703147
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCrAg2
_chemical_formula_sum 'Mg1 Cr1 Ag2'
_cell_volume 65.93437983
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.39370862 2.02276074 1.52138665 1
Ag Ag1 1 1.39370862 2.02276074 4.32564482 1
Cr Cr2 1 0.00000000 0.00000000 2.92351574 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ag2CrMg | Pmmm | 47 | orthorhombic | mmm | 7,354.88343 | false |
[CIF]
data_Ta3Mo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34305579
_cell_length_b 5.34305579
_cell_length_c 5.53285381
_cell_angle_alpha 100.04352057
_cell_angle_beta 100.04352057
_cell_angle_gamma 116.77844907
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3Mo5
_chemical_formula_sum 'Ta3 Mo5'
_cell_volume 132.97924962
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.74742271 -0.00000000 5.21671794 1
Mo Mo1 1 0.02496671 2.25812566 3.91522409 1
Mo Mo2 1 -0.90286409 0.00000000 2.61520552 1
Mo Mo3 1 0.94331174 0.00000000 5.20956376 1
Mo Mo4 1 0.02496671 -2.25812566 3.91522409 1
Ta Ta5 1 3.72857703 -2.24870873 1.29515946 1
Ta Ta6 1 1.90480002 -0.00000000 2.62581888 1
Ta Ta7 1 3.72857703 2.24870873 1.29515946 1
[/CIF]
| Mo5Ta3 | Cm | 8 | monoclinic | m | 12,769.960128 | false |
[CIF]
data_Ba4MgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89917588
_cell_length_b 6.89917588
_cell_length_c 6.89917588
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4MgOs
_chemical_formula_sum 'Ba4 Mg1 Os1'
_cell_volume 232.20771874
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.67223729 3.67223729 6.08467081 1
Ba Ba1 1 3.67223729 6.08467081 3.67223729 1
Ba Ba2 1 6.08467081 3.67223729 3.67223729 1
Ba Ba3 1 6.08467081 6.08467081 6.08467081 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Os Os5 1 2.43922703 2.43922703 2.43922703 1
[/CIF]
| Ba4MgOs | F-43m | 216 | cubic | -43m | 5,462.312576 | false |
[CIF]
data_NaSrTlRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23769483
_cell_length_b 5.23769483
_cell_length_c 5.23769483
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrTlRu
_chemical_formula_sum 'Na1 Sr1 Tl1 Ru1'
_cell_volume 101.60277613
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Ru Ru1 1 5.55541430 5.55541430 5.55541429 1
Sr Sr2 1 3.70360953 3.70360953 3.70360953 1
Tl Tl3 1 1.85180477 1.85180477 1.85180477 1
[/CIF]
| NaRuSrTl | F-43m | 216 | cubic | -43m | 6,799.902592 | false |
[CIF]
data_YCdCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98489418
_cell_length_b 6.04881150
_cell_length_c 6.04881150
_cell_angle_alpha 37.33986371
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCdCl2
_chemical_formula_sum 'Y1 Cd1 Cl2'
_cell_volume 110.62587371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.49244709 0.00000000 4.84474643 1
Cl Cl1 1 0.00000000 -0.00000000 1.30377786 1
Cl Cl2 1 2.49244709 -0.00000000 7.90875204 1
Y Y3 1 0.00000000 -0.00000000 8.93362811 1
[/CIF]
| CdCl2Y | Amm2 | 38 | orthorhombic | mm2 | 4,086.239095 | false |
[CIF]
data_MgZrAlPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03622960
_cell_length_b 5.03622960
_cell_length_c 5.03622960
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZrAlPb
_chemical_formula_sum 'Mg1 Zr1 Al1 Pb1'
_cell_volume 90.32366788
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.78057605 1.78057605 1.78057605 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 5.34172815 5.34172815 5.34172815 1
Zr Zr3 1 3.56115210 3.56115210 3.56115210 1
[/CIF]
| AlMgPbZr | F-43m | 216 | cubic | -43m | 6,429.189879 | false |
[CIF]
data_KCdOsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78518913
_cell_length_b 4.78518913
_cell_length_c 4.78518913
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCdOsRu
_chemical_formula_sum 'K1 Cd1 Os1 Ru1'
_cell_volume 77.47869971
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.38363968 3.38363968 3.38363968 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 5.07545952 5.07545952 5.07545952 1
Ru Ru3 1 1.69181984 1.69181984 1.69181984 1
[/CIF]
| CdKOsRu | F-43m | 216 | cubic | -43m | 9,490.377929 | false |
[CIF]
data_SrHf2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70409738
_cell_length_b 3.70409738
_cell_length_c 8.05904265
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHf2Te
_chemical_formula_sum 'Sr1 Hf2 Te1'
_cell_volume 110.57278405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.85204869 1.85204869 5.50524075 1
Hf Hf1 1 1.85204869 1.85204869 2.55380190 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.00000000 0.00000000 4.02952133 1
[/CIF]
| Hf2SrTe | P4/mmm | 123 | tetragonal | 4/mmm | 8,593.077095 | false |
[CIF]
data_As3CO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33111549
_cell_length_b 4.33111549
_cell_length_c 4.33111549
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As3CO
_chemical_formula_sum 'As3 C1 O1'
_cell_volume 81.24549580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.16555775 0.00000000 2.16555775 1
As As1 1 2.16555775 2.16555775 0.00000000 1
As As2 1 0.00000000 2.16555775 2.16555775 1
C C3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 2.16555775 2.16555775 2.16555775 1
[/CIF]
| CAs3O | Pm-3m | 221 | cubic | m-3m | 5,166.34913 | false |
[CIF]
data_KTe2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18052447
_cell_length_b 5.18052447
_cell_length_c 5.18052447
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTe2Os
_chemical_formula_sum 'K1 Te2 Os1'
_cell_volume 98.31192262
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Os Os1 1 5.49477597 5.49477597 5.49477597 1
Te Te2 1 3.66318398 3.66318398 3.66318398 1
Te Te3 1 1.83159199 1.83159199 1.83159199 1
[/CIF]
| KOsTe2 | F-43m | 216 | cubic | -43m | 8,183.932829 | false |
[CIF]
data_BeAlGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89387591
_cell_length_b 4.89387591
_cell_length_c 4.89387591
_cell_angle_alpha 132.03432588
_cell_angle_beta 132.03432588
_cell_angle_gamma 70.17481830
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAlGe2
_chemical_formula_sum 'Be1 Al1 Ge2'
_cell_volume 63.38123132
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.98917935 2.00227074 1
Be Be1 1 0.00000000 0.00000000 0.00000000 1
Ge Ge2 1 1.98917935 -0.00000000 2.00227074 1
Ge Ge3 1 0.00000000 -0.00000000 4.00454148 1
[/CIF]
| AlBeGe2 | I-4m2 | 119 | tetragonal | -42m | 4,749.230782 | false |
[CIF]
data_CaBeZnTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50091688
_cell_length_b 4.50091688
_cell_length_c 4.50091688
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBeZnTc
_chemical_formula_sum 'Ca1 Be1 Zn1 Tc1'
_cell_volume 64.47449979
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 3.18262885 3.18262885 3.18262885 1
Tc Tc2 1 1.59131443 1.59131443 1.59131443 1
Zn Zn3 1 4.77394328 4.77394328 4.77394328 1
[/CIF]
| BeCaTcZn | F-43m | 216 | cubic | -43m | 5,495.503173 | false |
[CIF]
data_Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41274144
_cell_length_b 5.41274144
_cell_length_c 5.44554710
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu
_chemical_formula_sum Lu4
_cell_volume 138.16775936
_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
Lu Lu0 1 0.00000000 0.00000000 4.08416033 1
Lu Lu1 1 0.00000000 0.00000000 1.36138678 1
Lu Lu2 1 2.70637072 1.56252386 4.08416033 1
Lu Lu3 1 -0.00000000 3.12504773 1.36138678 1
[/CIF]
| Lu4 | P6_3/mmc | 194 | hexagonal | 6/mmm | 8,411.201223 | false |
[CIF]
data_CaMnCoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40573727
_cell_length_b 4.40573727
_cell_length_c 4.40573727
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMnCoIr
_chemical_formula_sum 'Ca1 Mn1 Co1 Ir1'
_cell_volume 60.47011401
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 3.11532670 3.11532670 3.11532670 1
Ir Ir2 1 1.55766335 1.55766335 1.55766335 1
Mn Mn3 1 4.67299005 4.67299005 4.67299005 1
[/CIF]
| CaCoIrMn | F-43m | 216 | cubic | -43m | 9,505.895177 | false |
[CIF]
data_YMnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05239643
_cell_length_b 3.05239643
_cell_length_c 6.35450405
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMnNi2
_chemical_formula_sum 'Y1 Mn1 Ni2'
_cell_volume 59.20570190
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 1.52619821 1.52619821 1.20263577 1
Ni Ni2 1 1.52619821 1.52619821 5.15186828 1
Y Y3 1 0.00000000 0.00000000 3.17725203 1
[/CIF]
| MnNi2Y | P4/mmm | 123 | tetragonal | 4/mmm | 7,326.739686 | false |
[CIF]
data_NbZn2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62744317
_cell_length_b 9.62744317
_cell_length_c 9.62744317
_cell_angle_alpha 17.99389848
_cell_angle_beta 17.99389848
_cell_angle_gamma 17.99389848
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbZn2In
_chemical_formula_sum 'Nb1 Zn2 In1'
_cell_volume 74.35288117
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 -0.00000000 -0.00000000 14.20377163 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 -0.00000000 -0.00000000 21.18161278 1
Zn Zn3 1 -0.00000000 0.00000000 7.22593048 1
[/CIF]
| InNbZn2 | R-3m | 166 | trigonal | -3m | 7,559.445276 | false |
[CIF]
data_TiZnGaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34492435
_cell_length_b 4.34492435
_cell_length_c 4.34492435
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnGaRu
_chemical_formula_sum 'Ti1 Zn1 Ga1 Ru1'
_cell_volume 58.00048957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 4.60848821 4.60848821 4.60848821 1
Ru Ru1 1 3.07232547 3.07232547 3.07232547 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Zn Zn3 1 1.53616274 1.53616274 1.53616274 1
[/CIF]
| GaRuTiZn | F-43m | 216 | cubic | -43m | 8,131.991988 | false |
[CIF]
data_Tl2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74345862
_cell_length_b 6.74345862
_cell_length_c 6.74345862
_cell_angle_alpha 150.90584185
_cell_angle_beta 150.90584185
_cell_angle_gamma 41.61332967
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Cu
_chemical_formula_sum 'Tl2 Cu1'
_cell_volume 72.33922232
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.00000000 0.00000000 8.07997642 1
Tl Tl2 1 0.00000000 -0.00000000 4.52738292 1
[/CIF]
| CuTl2 | I4/mmm | 139 | tetragonal | 4/mmm | 10,841.884925 | false |
[CIF]
data_TiRuW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17291498
_cell_length_b 5.17291498
_cell_length_c 2.78523741
_cell_angle_alpha 99.97096319
_cell_angle_beta 99.97096319
_cell_angle_gamma 117.87236157
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiRuW2
_chemical_formula_sum 'Ti1 Ru1 W2'
_cell_volume 62.06397951
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.66918541 -0.00000000 0.00000000 1
Ti Ti1 1 -0.00000000 -0.00000000 0.00000000 1
W W2 1 0.86727851 2.21554161 1.31187053 1
W W3 1 0.86727851 -2.21554161 1.31187053 1
[/CIF]
| RuTiW2 | C2/m | 12 | monoclinic | 2/m | 13,822.231796 | false |
[CIF]
data_HgP2PdO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62888711
_cell_length_b 7.62888711
_cell_length_c 8.96527662
_cell_angle_alpha 100.28345236
_cell_angle_beta 100.28345236
_cell_angle_gamma 38.04862029
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgP2PdO7
_chemical_formula_sum 'Hg2 P4 Pd2 O14'
_cell_volume 315.80208303
_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
Hg Hg0 1 2.75963450 -1.24339150 4.40199300 1
Hg Hg1 1 3.60610000 1.24339150 0.00000000 1
P P2 1 4.52988290 0.66359307 6.38752075 1
P P3 1 7.35512060 0.66359307 6.81845825 1
P P4 1 8.20158610 -0.66359307 2.41646525 1
P P5 1 5.37634840 -0.66359307 1.98552775 1
Pd Pd6 1 -0.84646550 -0.00000000 4.40199300 1
Pd Pd7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 4.67764548 1.59713141 5.17943779 1
O O9 1 7.20735802 1.59713141 8.02654121 1
O O10 1 8.05382352 -1.59713141 3.62454821 1
O O11 1 5.52411098 -1.59713141 0.77744479 1
O O12 1 5.94250175 -0.11757013 6.60298950 1
O O13 1 6.78896725 0.11757013 2.20099650 1
O O14 1 9.28612883 0.40416938 2.59802986 1
O O15 1 4.29180567 0.40416938 1.80396314 1
O O16 1 3.44534017 -0.40416938 6.20595614 1
O O17 1 8.43966333 -0.40416938 7.00002286 1
O O18 1 7.66448564 1.35767907 5.47404557 1
O O19 1 4.22051786 1.35767907 7.73193343 1
O O20 1 5.06698336 -1.35767907 3.32994043 1
O O21 1 8.51095114 -1.35767907 1.07205257 1
[/CIF]
| Hg2O14P4Pd2 | C2/c | 15 | monoclinic | 2/m | 5,057.862672 | false |
[CIF]
data_CaTiCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66555258
_cell_length_b 5.66555258
_cell_length_c 5.66555258
_cell_angle_alpha 133.48736174
_cell_angle_beta 133.48736174
_cell_angle_gamma 67.88980546
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTiCd2
_chemical_formula_sum 'Ca1 Ti1 Cd2'
_cell_volume 94.07974449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 -0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 2.23701617 -0.00000000 2.35000018 1
Cd Cd2 1 0.00000000 -0.00000000 4.70000036 1
Ti Ti3 1 0.00000000 2.23701617 2.35000018 1
[/CIF]
| CaCd2Ti | I-4m2 | 119 | tetragonal | -42m | 5,520.442525 | false |
[CIF]
data_YAlCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42401693
_cell_length_b 6.42401693
_cell_length_c 6.42401693
_cell_angle_alpha 147.84370140
_cell_angle_beta 139.20629510
_cell_angle_gamma 52.86707604
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAlCl2
_chemical_formula_sum 'Y1 Al1 Cl2'
_cell_volume 91.65348791
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8.33922650 1
Cl Cl1 1 1.77912008 0.00000000 0.18414105 1
Cl Cl2 1 0.00000000 0.00000000 3.32528880 1
Y Y3 1 1.77912008 0.00000000 5.40852735 1
[/CIF]
| AlCl2Y | Imm2 | 44 | orthorhombic | mm2 | 3,384.243483 | false |
[CIF]
data_Si2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97914446
_cell_length_b 3.97914446
_cell_length_c 5.11238811
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2Pb
_chemical_formula_sum 'Si2 Pb1'
_cell_volume 70.10255704
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 1.98957223 1.14868006 2.55619406 1
Si Si2 1 0.00000000 2.29736012 2.55619406 1
[/CIF]
| PbSi2 | P6/mmm | 191 | hexagonal | 6/mmm | 6,238.54326 | false |
[CIF]
data_NaFeHgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45134601
_cell_length_b 4.45134601
_cell_length_c 4.45134601
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaFeHgRu
_chemical_formula_sum 'Na1 Fe1 Hg1 Ru1'
_cell_volume 62.36760465
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.14757695 3.14757695 3.14757695 1
Hg Hg1 1 4.72136543 4.72136543 4.72136543 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 1.57378848 1.57378848 1.57378848 1
[/CIF]
| FeHgNaRu | F-43m | 216 | cubic | -43m | 10,130.682949 | false |
[CIF]
data_AlOsPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74809019
_cell_length_b 2.74809019
_cell_length_c 8.71843986
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.17293405
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlOsPd2
_chemical_formula_sum 'Al1 Os1 Pd2'
_cell_volume 59.58854722
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.37400039 1
Os Os1 1 1.47304836 0.00000000 2.33372722 1
Pd Pd2 1 0.00000000 0.00000000 0.01845354 1
Pd Pd3 1 1.47304836 0.00000000 6.35147873 1
[/CIF]
| AlOsPd2 | Cmm2 | 35 | orthorhombic | mm2 | 11,984.138124 | false |
[CIF]
data_Ti2SbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04341377
_cell_length_b 4.04341377
_cell_length_c 4.22952039
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2SbPd
_chemical_formula_sum 'Ti2 Sb1 Pd1'
_cell_volume 69.14925325
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.02170688 2.02170688 0.00000000 1
Ti Ti2 1 2.02170688 0.00000000 2.11476020 1
Ti Ti3 1 0.00000000 2.02170688 2.11476020 1
[/CIF]
| PdSbTi2 | P4/mmm | 123 | tetragonal | 4/mmm | 7,778.418796 | false |
[CIF]
data_BaSrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30090109
_cell_length_b 5.30090109
_cell_length_c 5.30090109
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrRh
_chemical_formula_sum 'Ba1 Sr1 Rh1'
_cell_volume 105.32563968
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.74830311 3.74830311 3.74830311 1
Rh Rh1 1 5.62245467 5.62245467 5.62245467 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaRhSr | F-43m | 216 | cubic | -43m | 5,168.844794 | false |
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