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_BeAg2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85845703
_cell_length_b 4.85845703
_cell_length_c 2.90964055
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.08849807
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAg2Ge
_chemical_formula_sum 'Be1 Ag2 Ge1'
_cell_volume 64.50258934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.39181103 -1.99098298 1.45482027 1
Ag Ag1 1 1.39181103 1.99098298 1.45482027 1
Be Be2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 2.78362206 0.00000000 0.00000000 1
[/CIF]
|
Ag2BeGe
|
Cmmm
| 65 |
orthorhombic
|
mmm
| 7,655.899761 | false |
[CIF]
data_TiSbOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18028810
_cell_length_b 3.18028810
_cell_length_c 6.49190623
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSbOs2
_chemical_formula_sum 'Ti1 Sb1 Os2'
_cell_volume 65.66064832
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 1.59014405 1.59014405 1.48584140 1
Os Os1 1 1.59014405 1.59014405 5.00606483 1
Sb Sb2 1 0.00000000 0.00000000 3.24595312 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Os2SbTi
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 13,911.54332 | false |
[CIF]
data_VZnPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63740537
_cell_length_b 4.63740537
_cell_length_c 4.63740537
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VZnPt3
_chemical_formula_sum 'V1 Zn1 Pt3'
_cell_volume 99.72985366
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.31870268 2.31870268 2.31870268 1
Pt Pt1 1 0.00000000 2.31870268 0.00000000 1
Pt Pt2 1 0.00000000 0.00000000 2.31870268 1
Pt Pt3 1 2.31870268 0.00000000 0.00000000 1
V V4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Pt3VZn
|
Pm-3m
| 221 |
cubic
|
m-3m
| 11,681.459083 | false |
[CIF]
data_TiAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49039718
_cell_length_b 4.49039718
_cell_length_c 2.96789458
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl2
_chemical_formula_sum 'Ti1 Al2'
_cell_volume 59.84363751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.24519859 1.48394729 1
Al Al1 1 2.24519859 0.00000000 1.48394729 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Al2Ti
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 2,825.577261 | false |
[CIF]
data_SnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09545915
_cell_length_b 4.09545915
_cell_length_c 4.09545915
_cell_angle_alpha 123.69802847
_cell_angle_beta 123.69802847
_cell_angle_gamma 83.70592066
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnP
_chemical_formula_sum 'Sn1 P1'
_cell_volume 45.55666716
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 6.08913198 1
P P1 1 0.00000000 0.00000000 2.62321598 1
[/CIF]
|
PSn
|
I4mm
| 107 |
tetragonal
|
4mm
| 5,455.968357 | false |
[CIF]
data_Ga2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79983648
_cell_length_b 3.77797052
_cell_length_c 5.32682944
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.74018427
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2NiRu
_chemical_formula_sum 'Ga2 Ni1 Ru1'
_cell_volume 55.53338334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.29195468 1.88898526 3.92346398 1
Ga Ga1 1 2.19059464 1.88898526 1.32657952 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.94931998 0.00000000 2.62502175 1
[/CIF]
|
Ga2NiRu
|
P2/m
| 10 |
monoclinic
|
2/m
| 8,946.850847 | false |
[CIF]
data_Mg3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44127959
_cell_length_b 4.44127959
_cell_length_c 4.44127959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3BiN
_chemical_formula_sum 'Mg3 Bi1 N1'
_cell_volume 87.60408179
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.22063979 0.00000000 1
Mg Mg1 1 0.00000000 0.00000000 2.22063979 1
Mg Mg2 1 2.22063979 0.00000000 0.00000000 1
Bi Bi3 1 2.22063979 2.22063979 2.22063979 1
N N4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
BiMg3N
|
Pm-3m
| 221 |
cubic
|
m-3m
| 5,608.836791 | false |
[CIF]
data_CaY2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56813532
_cell_length_b 3.56813532
_cell_length_c 9.30387056
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaY2Pt
_chemical_formula_sum 'Ca1 Y2 Pt1'
_cell_volume 118.45306224
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.00000000 0.00000000 4.65193528 1
Y Y2 1 1.78406766 1.78406766 6.29354798 1
Y Y3 1 1.78406766 1.78406766 3.01032258 1
[/CIF]
|
CaPtY2
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 5,789.288596 | false |
[CIF]
data_VCd2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13870784
_cell_length_b 3.13870784
_cell_length_c 7.13690611
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCd2Tc
_chemical_formula_sum 'V1 Cd2 Tc1'
_cell_volume 70.30913708
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.56935392 1.56935392 6.96053389 1
Cd Cd1 1 0.00000000 0.00000000 1.93867160 1
Tc Tc2 1 1.56935392 1.56935392 3.91709791 1
V V3 1 0.00000000 0.00000000 5.02596187 1
[/CIF]
|
Cd2TcV
|
P4mm
| 99 |
tetragonal
|
4mm
| 8,848.83103 | false |
[CIF]
data_CdSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65376900
_cell_length_b 12.82371000
_cell_length_c 8.75328922
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.21986007
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSO3
_chemical_formula_sum 'Cd8 S8 O24'
_cell_volume 624.56455950
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.63325700 5.38152120 0.99171684 1
Cd Cd1 1 4.36378537 3.25801741 2.98438516 1
Cd Cd2 1 3.24398200 11.79337620 3.31548866 1
Cd Cd3 1 -0.26307637 9.56569259 5.63002584 1
Cd Cd4 1 0.51345363 9.66987241 1.32282034 1
Cd Cd5 1 2.46745200 7.44218880 7.62269416 1
Cd Cd6 1 0.85672700 1.03033380 5.29892234 1
Cd Cd7 1 3.58725537 3.15383759 7.29159066 1
S S8 1 1.80768173 4.17634893 4.44544957 1
S S9 1 2.58421173 2.23550607 0.13824407 1
S S10 1 1.51649727 10.58820393 8.47616693 1
S S11 1 2.29302727 8.64736107 4.16896143 1
S S12 1 3.93741359 12.55364267 6.48452372 1
S S13 1 4.71394359 6.68192233 2.17731822 1
S S14 1 0.16329541 0.27006733 2.12988728 1
S S15 1 -0.61323459 6.14178767 6.43709278 1
O O16 1 -1.14570829 1.17553667 6.49894425 1
O O17 1 3.76532241 3.08912915 0.69410617 1
O O18 1 0.21321096 7.39558744 1.39629265 1
O O19 1 0.33538659 9.73458085 7.92030483 1
O O20 1 2.98879241 3.32272585 5.00131167 1
O O21 1 1.76882886 8.42184331 5.61389105 1
O O22 1 2.76702576 12.54383253 5.46275982 1
O O23 1 2.69704962 9.56206348 8.57993613 1
O O24 1 2.33188014 4.40186669 3.00051995 1
O O25 1 5.24641729 11.64817333 2.11546675 1
O O26 1 1.33368324 0.27987747 3.15165118 1
O O27 1 3.47357962 9.67350152 4.27273063 1
O O28 1 -0.36917829 5.23631833 2.19173875 1
O O29 1 1.55535014 2.00998831 7.30772545 1
O O30 1 2.54535886 10.81372169 1.30668555 1
O O31 1 0.62712938 3.15020848 4.34168037 1
O O32 1 1.11191659 9.50098415 3.61309933 1
O O33 1 4.66402804 0.98373244 2.91091285 1
O O34 1 -0.56331904 11.83997756 5.70349815 1
O O35 1 4.46988729 7.58739167 6.42267225 1
O O36 1 3.54355576 6.69173247 1.15555432 1
O O37 1 1.40365938 3.26164652 0.03447487 1
O O38 1 0.55715324 6.13197753 7.45885668 1
O O39 1 3.88749804 5.42812256 7.21811835 1
[/CIF]
|
Cd8O24S8
|
P2_1/c
| 14 |
monoclinic
|
2/m
| 4,093.872104 | false |
[CIF]
data_In2RhCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26761020
_cell_length_b 3.26761020
_cell_length_c 7.80505331
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2RhCl
_chemical_formula_sum 'In2 Rh1 Cl1'
_cell_volume 83.33671166
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 1.63380510 1.63380510 2.23658962 1
In In2 1 1.63380510 1.63380510 5.56846369 1
Rh Rh3 1 0.00000000 0.00000000 3.90252666 1
[/CIF]
|
ClIn2Rh
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 7,333.368178 | false |
[CIF]
data_ZnCoNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18907002
_cell_length_b 8.18907002
_cell_length_c 8.18907002
_cell_angle_alpha 17.74243527
_cell_angle_beta 17.74243527
_cell_angle_gamma 17.74243527
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCoNi2
_chemical_formula_sum 'Zn1 Co1 Ni2'
_cell_volume 44.51898387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 -0.00000000 0.00000000 18.06922438 1
Ni Ni2 1 0.00000000 0.00000000 6.10534342 1
Zn Zn3 1 0.00000000 -0.00000000 12.08728390 1
[/CIF]
|
CoNi2Zn
|
R-3m
| 166 |
trigonal
|
-3m
| 9,015.306481 | false |
[CIF]
data_AgGe3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93219945
_cell_length_b 4.93219945
_cell_length_c 4.93219945
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgGe3S
_chemical_formula_sum 'Ag1 Ge3 S1'
_cell_volume 119.98360080
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 2.46609972 0.00000000 1
Ge Ge1 1 0.00000000 0.00000000 2.46609972 1
Ge Ge2 1 2.46609972 0.00000000 0.00000000 1
S S3 1 0.00000000 0.00000000 0.00000000 1
Ag Ag4 1 2.46609972 2.46609972 2.46609972 1
[/CIF]
|
AgGe3S
|
Pm-3m
| 221 |
cubic
|
m-3m
| 4,952.586977 | false |
[CIF]
data_Tl2CuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44454261
_cell_length_b 3.44454261
_cell_length_c 8.76688738
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2CuPb
_chemical_formula_sum 'Tl2 Cu1 Pb1'
_cell_volume 104.01801231
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.41621467 1
Pb Pb1 1 1.72227131 1.72227131 6.07128404 1
Tl Tl2 1 0.00000000 0.00000000 0.02832529 1
Tl Tl3 1 1.72227131 1.72227131 2.63450717 1
[/CIF]
|
CuPbTl2
|
P4mm
| 99 |
tetragonal
|
4mm
| 10,847.709867 | false |
[CIF]
data_CsRbTh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24766039
_cell_length_b 6.24766039
_cell_length_c 6.24766039
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRbTh2
_chemical_formula_sum 'Cs1 Rb1 Th2'
_cell_volume 172.43969417
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 4.41776303 4.41776303 4.41776303 1
Rb Rb1 1 0.00000000 0.00000000 0.00000000 1
Th Th2 1 2.20888151 2.20888151 2.20888151 1
Th Th3 1 6.62664454 6.62664454 6.62664454 1
[/CIF]
|
CsRbTh2
|
Fm-3m
| 225 |
cubic
|
m-3m
| 6,571.769038 | false |
[CIF]
data_Bi2OsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17014696
_cell_length_b 5.17014696
_cell_length_c 3.37062628
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2OsSe
_chemical_formula_sum 'Bi2 Os1 Se1'
_cell_volume 90.09825474
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.58507348 1.68531314 1
Bi Bi1 1 2.58507348 0.00000000 1.68531314 1
Os Os2 1 2.58507348 2.58507348 0.00000000 1
Se Se3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Bi2OsSe
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 12,664.404559 | false |
[CIF]
data_Tl3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85751892
_cell_length_b 5.85751892
_cell_length_c 5.99069878
_cell_angle_alpha 99.82689974
_cell_angle_beta 99.82689974
_cell_angle_gamma 34.10867511
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Ga
_chemical_formula_sum 'Tl3 Ga1'
_cell_volume 113.41019150
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 5.06520996 -0.00000000 2.94723171 1
Tl Tl2 1 8.09515508 0.00000000 1.42306724 1
Tl Tl3 1 2.03526483 0.00000000 4.47139619 1
[/CIF]
|
GaTl3
|
C2/m
| 12 |
monoclinic
|
2/m
| 9,998.546982 | false |
[CIF]
data_KNaCdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60440344
_cell_length_b 5.60440344
_cell_length_c 5.60440344
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaCdHg
_chemical_formula_sum 'K1 Na1 Cd1 Hg1'
_cell_volume 124.47243229
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.94436752 5.94436752 5.94436752 1
Hg Hg1 1 3.96291168 3.96291168 3.96291168 1
K K2 1 1.98145584 1.98145584 1.98145584 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
CdHgKNa
|
F-43m
| 216 |
cubic
|
-43m
| 5,003.919675 | false |
[CIF]
data_GaNi2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14906197
_cell_length_b 4.14906197
_cell_length_c 5.41090148
_cell_angle_alpha 100.84762277
_cell_angle_beta 100.84762277
_cell_angle_gamma 41.10131260
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaNi2Hg
_chemical_formula_sum 'Ga1 Ni2 Hg1'
_cell_volume 59.98465864
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 3.34126126 -0.00000000 2.65024243 1
Ni Ni2 1 5.54426406 0.00000000 1.05553124 1
Ni Ni3 1 1.13825845 0.00000000 4.24495362 1
[/CIF]
|
GaHgNi2
|
C2/m
| 12 |
monoclinic
|
2/m
| 10,732.588609 | false |
[CIF]
data_CaCdSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32839043
_cell_length_b 6.32839043
_cell_length_c 6.32839043
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCdSb4
_chemical_formula_sum 'Ca1 Cd1 Sb4'
_cell_volume 179.21105577
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.23742390 2.23742390 2.23742390 1
Sb Sb2 1 3.36939264 3.36939264 5.58030294 1
Sb Sb3 1 3.36939264 5.58030294 3.36939264 1
Sb Sb4 1 5.58030294 3.36939264 3.36939264 1
Sb Sb5 1 5.58030294 5.58030294 5.58030294 1
[/CIF]
|
CaCdSb4
|
F-43m
| 216 |
cubic
|
-43m
| 5,925.766601 | false |
[CIF]
data_Al2AsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97818100
_cell_length_b 2.97818100
_cell_length_c 8.01166736
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2AsAu
_chemical_formula_sum 'Al2 As1 Au1'
_cell_volume 71.05998092
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8.00636428 1
Al Al1 1 1.48909050 1.48909050 1.92503630 1
As As2 1 0.00000000 0.00000000 3.82944905 1
Au Au3 1 1.48909050 1.48909050 6.26831877 1
[/CIF]
|
Al2AsAu
|
P4mm
| 99 |
tetragonal
|
4mm
| 7,614.535174 | false |
[CIF]
data_YB2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48851120
_cell_length_b 3.48851120
_cell_length_c 5.18672283
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB2Os
_chemical_formula_sum 'Y1 B2 Os1'
_cell_volume 54.66431564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00000002 2.01409289 3.46418733 1
B B1 1 -0.00000002 2.01409289 1.72253550 1
Os Os2 1 1.74425558 1.00704645 2.59336141 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
B2OsY
|
P-6m2
| 187 |
hexagonal
|
-6m2
| 9,116.813973 | false |
[CIF]
data_PWAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44466889
_cell_length_b 5.44466889
_cell_length_c 5.44466889
_cell_angle_alpha 146.94690186
_cell_angle_beta 146.94690186
_cell_angle_gamma 47.44240910
_symmetry_Int_Tables_number 1
_chemical_formula_structural PWAu
_chemical_formula_sum 'P1 W1 Au1'
_cell_volume 47.82780924
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 0.00000000 0.00000000 0.02407216 1
P P1 1 0.00000000 -0.00000000 6.89175670 1
W W2 1 0.00000000 0.00000000 3.05350975 1
[/CIF]
|
AuPW
|
I4mm
| 107 |
tetragonal
|
4mm
| 14,296.647473 | false |
[CIF]
data_MgBeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75374664
_cell_length_b 3.75374664
_cell_length_c 3.75374664
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBeB2
_chemical_formula_sum 'Mg1 Be1 B2'
_cell_volume 37.40071201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.32714985 1.32714985 1.32714985 1
B B1 1 3.98144955 3.98144955 3.98144955 1
Be Be2 1 0.00000000 0.00000000 0.00000000 1
Mg Mg3 1 2.65429970 2.65429970 2.65429970 1
[/CIF]
|
B2BeMg
|
Fm-3m
| 225 |
cubic
|
m-3m
| 2,439.222493 | false |
[CIF]
data_SrGeMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04607207
_cell_length_b 5.04607207
_cell_length_c 5.04607207
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGeMo
_chemical_formula_sum 'Sr1 Ge1 Mo1'
_cell_volume 90.85427131
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 3.56811178 3.56811178 3.56811178 1
Sr Sr2 1 1.78405589 1.78405589 1.78405589 1
[/CIF]
|
GeMoSr
|
F-43m
| 216 |
cubic
|
-43m
| 4,682.92039 | false |
[CIF]
data_VPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67724300
_cell_length_b 2.67724300
_cell_length_c 3.86420400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPt
_chemical_formula_sum 'V1 Pt1'
_cell_volume 27.69718483
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.33862150 1.33862150 1.93210200 1
V V1 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
PtV
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 14,750.053359 | false |
[CIF]
data_Ga2CoHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54468208
_cell_length_b 4.54468208
_cell_length_c 4.54468208
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2CoHg
_chemical_formula_sum 'Ga2 Co1 Hg1'
_cell_volume 66.37362341
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 3.21357552 3.21357552 3.21357552 1
Ga Ga2 1 4.82036328 4.82036328 4.82036328 1
Hg Hg3 1 1.60678776 1.60678776 1.60678776 1
[/CIF]
|
CoGa2Hg
|
F-43m
| 216 |
cubic
|
-43m
| 9,981.433898 | false |
[CIF]
data_NaInTcAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76265079
_cell_length_b 4.76265079
_cell_length_c 4.76265079
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaInTcAu
_chemical_formula_sum 'Na1 In1 Tc1 Au1'
_cell_volume 76.38906941
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.05155400 5.05155400 5.05155400 1
In In1 1 1.68385134 1.68385134 1.68385133 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Tc Tc3 1 3.36770267 3.36770267 3.36770267 1
[/CIF]
|
AuInNaTc
|
F-43m
| 216 |
cubic
|
-43m
| 9,427.310501 | false |
[CIF]
data_MnInHgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63995612
_cell_length_b 4.63995612
_cell_length_c 4.63995612
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnInHgIr
_chemical_formula_sum 'Mn1 In1 Hg1 Ir1'
_cell_volume 70.63608554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.64047222 1.64047222 1.64047222 1
In In1 1 4.92141666 4.92141666 4.92141666 1
Ir Ir2 1 3.28094444 3.28094444 3.28094444 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
HgInIrMn
|
F-43m
| 216 |
cubic
|
-43m
| 13,224.938876 | false |
[CIF]
data_K2MgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95371710
_cell_length_b 5.95371710
_cell_length_c 5.95371710
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MgSn
_chemical_formula_sum 'K2 Mg1 Sn1'
_cell_volume 149.22774837
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.31487060 6.31487060 6.31487060 1
K K1 1 2.10495687 2.10495687 2.10495687 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 4.20991373 4.20991373 4.20991373 1
[/CIF]
|
K2MgSn
|
Fm-3m
| 225 |
cubic
|
m-3m
| 2,461.542895 | false |
[CIF]
data_PaNb2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87493018
_cell_length_b 4.87493018
_cell_length_c 4.87493018
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaNb2In
_chemical_formula_sum 'Pa1 Nb2 In1'
_cell_volume 81.92004855
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 -0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 5.17064428 5.17064428 5.17064428 1
Nb Nb2 1 1.72354809 1.72354809 1.72354809 1
Pa Pa3 1 3.44709618 3.44709618 3.44709619 1
[/CIF]
|
InNb2Pa
|
Fm-3m
| 225 |
cubic
|
m-3m
| 10,777.010534 | false |
[CIF]
data_Mg2CrCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46427433
_cell_length_b 4.46427433
_cell_length_c 4.46427433
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CrCo
_chemical_formula_sum 'Mg2 Cr1 Co1'
_cell_volume 62.91259859
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.15671865 3.15671865 3.15671865 1
Cr Cr1 1 0.00000000 -0.00000000 0.00000000 1
Mg Mg2 1 1.57835933 1.57835933 1.57835933 1
Mg Mg3 1 4.73507798 4.73507798 4.73507798 1
[/CIF]
|
CoCrMg2
|
Fm-3m
| 225 |
cubic
|
m-3m
| 4,210.94086 | false |
[CIF]
data_TcPIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70757219
_cell_length_b 4.70757219
_cell_length_c 4.70757219
_cell_angle_alpha 132.12217408
_cell_angle_beta 132.12217408
_cell_angle_gamma 70.03613453
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcPIr2
_chemical_formula_sum 'Tc1 P1 Ir2'
_cell_volume 56.26822170
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.91015587 1.92768287 1
Ir Ir1 1 1.91015587 0.00000000 1.92768287 1
P P2 1 0.00000000 0.00000000 0.00000000 1
Tc Tc3 1 0.00000000 0.00000000 3.85536574 1
[/CIF]
|
Ir2PTc
|
I4/mmm
| 139 |
tetragonal
|
4/mmm
| 15,177.988581 | false |
[CIF]
data_Hf2ScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70493288
_cell_length_b 9.70493288
_cell_length_c 9.70493288
_cell_angle_alpha 19.10039660
_cell_angle_beta 19.10039660
_cell_angle_gamma 19.10039660
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2ScGe
_chemical_formula_sum 'Hf2 Sc1 Ge1'
_cell_volume 85.54650792
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 7.15807280 1
Hf Hf1 1 0.00000000 -0.00000000 28.44674780 1
Hf Hf2 1 -0.00000000 -0.00000000 21.38074931 1
Sc Sc3 1 -0.00000000 0.00000000 14.45321777 1
[/CIF]
|
GeHf2Sc
|
R3m
| 160 |
trigonal
|
3m
| 9,211.969728 | false |
[CIF]
data_Zn2AgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51985271
_cell_length_b 4.51985271
_cell_length_c 4.97491118
_cell_angle_alpha 91.47820341
_cell_angle_beta 91.47820341
_cell_angle_gamma 54.81025159
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2AgSe
_chemical_formula_sum 'Zn2 Ag1 Se1'
_cell_volume 83.02413331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 3.90406026 0.00000000 2.56530683 1
Se Se1 1 6.27758137 -0.00000000 1.25767727 1
Zn Zn2 1 7.54749296 -0.00000000 4.05430910 1
Zn Zn3 1 1.97251042 -0.00000000 4.55473291 1
[/CIF]
|
AgSeZn2
|
Cm
| 8 |
monoclinic
|
m
| 6,351.979746 | false |
[CIF]
data_AgRuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14282528
_cell_length_b 3.14282528
_cell_length_c 7.25309655
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgRuSe2
_chemical_formula_sum 'Ag1 Ru1 Se2'
_cell_volume 71.64137858
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 3.62654828 1
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 1.57141264 1.57141264 1.52049173 1
Se Se3 1 1.57141264 1.57141264 5.73260482 1
[/CIF]
|
AgRuSe2
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 8,503.219579 | false |
[CIF]
data_Ca2BiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60867904
_cell_length_b 3.60867904
_cell_length_c 8.48636296
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.39397957
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2BiAs
_chemical_formula_sum 'Ca2 Bi1 As1'
_cell_volume 110.48150188
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi1 1 0.00000000 0.00000000 4.24318148 1
Ca Ca2 1 2.52049229 0.00000000 6.70877865 1
Ca Ca3 1 2.52049229 0.00000000 1.77758431 1
[/CIF]
|
AsBiCa2
|
Cmmm
| 65 |
orthorhombic
|
mmm
| 5,471.798638 | false |
[CIF]
data_GaPtCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33866214
_cell_length_b 3.33866214
_cell_length_c 7.19496295
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaPtCl2
_chemical_formula_sum 'Ga1 Pt1 Cl2'
_cell_volume 80.19984086
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 1.66933107 1.66933107 5.24889304 1
Cl Cl1 1 1.66933107 1.66933107 1.94606991 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.00000000 0.00000000 3.59748147 1
[/CIF]
|
Cl2GaPt
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 6,950.943364 | false |
[CIF]
data_Er3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09904700
_cell_length_b 9.32787200
_cell_length_c 6.21746500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Rh
_chemical_formula_sum 'Er12 Rh4'
_cell_volume 411.71432564
_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
Er Er0 1 0.23116520 6.99590400 0.83229623 1
Er Er1 1 2.27831519 0.58055495 1.05807619 1
Er Er2 1 2.27831519 4.08338105 1.05807619 1
Er Er3 1 5.82783869 0.58055495 2.05065631 1
Er Er4 1 5.82783869 4.08338105 2.05065631 1
Er Er5 1 3.78068870 6.99590400 2.27643627 1
Er Er6 1 3.31835830 2.33196800 3.94102873 1
Er Er7 1 1.27120831 5.24449095 4.16680869 1
Er Er8 1 1.27120831 8.74731705 4.16680869 1
Er Er9 1 4.82073181 5.24449095 5.15938881 1
Er Er10 1 4.82073181 8.74731705 5.15938881 1
Er Er11 1 6.86788180 2.33196800 5.38516877 1
Rh Rh12 1 4.38399525 2.33196800 0.35548623 1
Rh Rh13 1 0.83447175 2.33196800 2.75324627 1
Rh Rh14 1 6.26457525 6.99590400 3.46421873 1
Rh Rh15 1 2.71505175 6.99590400 5.86197877 1
[/CIF]
|
Er12Rh4
|
Pnma
| 62 |
orthorhombic
|
mmm
| 9,755.297318 | false |
[CIF]
data_Zn2InRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27039018
_cell_length_b 5.27039018
_cell_length_c 4.31531738
_cell_angle_alpha 113.22064541
_cell_angle_beta 113.22064541
_cell_angle_gamma 36.36768756
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2InRu
_chemical_formula_sum 'Zn2 In1 Ru1'
_cell_volume 64.66716464
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.11176321 -0.00000000 1.96308600 1
Ru Ru1 1 0.00000000 -0.00000000 0.00000000 1
Zn Zn2 1 6.91067340 -0.00000000 0.89488885 1
Zn Zn3 1 1.31285302 -0.00000000 3.03128315 1
[/CIF]
|
InRuZn2
|
C2/m
| 12 |
monoclinic
|
2/m
| 8,901.311037 | false |
[CIF]
data_Hf
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19869516
_cell_length_b 3.19869516
_cell_length_c 5.06161217
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf
_chemical_formula_sum Hf2
_cell_volume 44.85028468
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 -0.00000000 1.84676751 1.26540304 1
Hf Hf1 1 1.59934758 0.92338376 3.79620913 1
[/CIF]
|
Hf2
|
P6_3/mmc
| 194 |
hexagonal
|
6/mmm
| 13,216.844442 | false |
[CIF]
data_TiBeNbIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55657993
_cell_length_b 4.55657993
_cell_length_c 4.55657993
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBeNbIn
_chemical_formula_sum 'Ti1 Be1 Nb1 In1'
_cell_volume 66.89628215
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 4.83298286 4.83298286 4.83298286 1
Nb Nb2 1 1.61099429 1.61099429 1.61099429 1
Ti Ti3 1 3.22198857 3.22198857 3.22198857 1
[/CIF]
|
BeInNbTi
|
F-43m
| 216 |
cubic
|
-43m
| 6,568.146057 | false |
[CIF]
data_K2BeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19553515
_cell_length_b 6.19553515
_cell_length_c 6.19553515
_cell_angle_alpha 137.48305728
_cell_angle_beta 135.89382028
_cell_angle_gamma 62.92678061
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2BeGe
_chemical_formula_sum 'K2 Be1 Ge1'
_cell_volume 110.45900781
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ge Ge1 1 0.00000000 0.00000000 5.28462944 1
K K2 1 0.00000000 2.32621004 2.62335854 1
K K3 1 2.24635133 0.00000000 2.66127090 1
[/CIF]
|
BeGeK2
|
Immm
| 71 |
orthorhombic
|
mmm
| 2,403.024422 | false |
[CIF]
data_LiGa5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22659518
_cell_length_b 8.22659518
_cell_length_c 8.22659518
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGa5O8
_chemical_formula_sum 'Li4 Ga20 O32'
_cell_volume 556.75019819
_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
Ga Ga0 1 4.08339762 4.08339762 4.08339762 1
Ga Ga1 1 8.19669521 0.02989997 4.14319756 1
Ga Ga2 1 1.02832440 5.22367290 5.05957108 1
Ga Ga3 1 5.05957108 1.02832440 5.22367290 1
Ga Ga4 1 7.11621987 3.16702410 5.14162199 1
Ga Ga5 1 6.19984636 6.19984636 6.19984636 1
Ga Ga6 1 2.02674882 2.08654877 6.14004641 1
Ga Ga7 1 3.16702410 5.14162199 7.11621987 1
Ga Ga8 1 1.11037531 7.28032169 7.19827078 1
Ga Ga9 1 7.19827078 1.11037531 7.28032169 1
Ga Ga10 1 0.02989997 4.14319756 8.19669521 1
Ga Ga11 1 4.14319756 8.19669521 0.02989997 1
Ga Ga12 1 5.22367290 5.05957108 1.02832440 1
Ga Ga13 1 7.28032169 7.19827078 1.11037531 1
Ga Ga14 1 3.08497319 3.00292228 0.94627349 1
Ga Ga15 1 2.08654877 6.14004641 2.02674882 1
Ga Ga16 1 6.14004641 2.02674882 2.08654877 1
Ga Ga17 1 5.14162199 7.11621987 3.16702410 1
Ga Ga18 1 3.00292228 0.94627349 3.08497319 1
Ga Ga19 1 0.94627349 3.08497319 3.00292228 1
Li Li20 1 3.08497319 7.19827078 5.14162199 1
Li Li21 1 5.14162199 3.08497319 7.19827078 1
Li Li22 1 1.02832440 1.02832440 1.02832440 1
Li Li23 1 7.19827078 5.14162199 3.08497319 1
O O24 1 7.27253670 5.10021885 5.14634817 1
O O25 1 3.01070728 5.13689581 5.18302512 1
O O26 1 5.14634817 7.27253670 5.10021885 1
O O27 1 1.02359822 7.15686765 5.21588790 1
O O28 1 7.10042703 1.12616815 5.23946574 1
O O29 1 3.12637633 1.03305058 5.06735607 1
O O30 1 5.18302512 3.01070728 5.13689581 1
O O31 1 0.93048065 3.18281694 5.04377824 1
O O32 1 5.10021885 5.14634817 7.27253670 1
O O33 1 1.12616815 5.23946574 7.10042703 1
O O34 1 7.29611453 7.29611453 7.29611453 1
O O35 1 3.04357006 7.12400487 7.20299696 1
O O36 1 5.21588790 1.02359822 7.15686765 1
O O37 1 0.95405848 0.98692126 7.19354460 1
O O38 1 7.20299696 3.04357006 7.12400487 1
O O39 1 3.08024701 3.15923911 7.23967392 1
O O40 1 7.15686765 5.21588790 1.02359822 1
O O41 1 3.18281694 5.04377824 0.93048065 1
O O42 1 5.23946574 7.10042703 1.12616815 1
O O43 1 0.98692126 7.19354460 0.95405848 1
O O44 1 7.19354460 0.95405848 0.98692126 1
O O45 1 3.08969937 1.06972753 1.10259031 1
O O46 1 5.06735607 3.12637633 1.03305058 1
O O47 1 1.10259031 3.08969937 1.06972753 1
O O48 1 5.13689581 5.18302512 3.01070728 1
O O49 1 1.03305058 5.06735607 3.12637633 1
O O50 1 7.12400487 7.20299696 3.04357006 1
O O51 1 3.15923911 7.23967392 3.08024701 1
O O52 1 5.04377824 0.93048065 3.18281694 1
O O53 1 1.06972753 1.10259031 3.08969937 1
O O54 1 7.23967392 3.08024701 3.15923911 1
O O55 1 2.98712944 2.98712944 2.98712944 1
[/CIF]
|
Ga20Li4O32
|
P4_332
| 212 |
cubic
|
432
| 5,768.875599 | true |
[CIF]
data_ScIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82780991
_cell_length_b 4.59832405
_cell_length_c 5.06714292
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.39762170
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScIr3
_chemical_formula_sum 'Sc1 Ir3'
_cell_volume 64.09586693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 1.47836252 2.29916203 1.31373222 1
Ir Ir1 1 0.17535224 2.29916203 3.61551092 1
Ir Ir2 1 0.82685738 0.00000000 2.46462157 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Ir3Sc
|
P2/m
| 10 |
monoclinic
|
2/m
| 16,104.042444 | false |
[CIF]
data_KReP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60679986
_cell_length_b 6.60679986
_cell_length_c 6.60679986
_cell_angle_alpha 151.96537457
_cell_angle_beta 151.96537457
_cell_angle_gamma 40.06386922
_symmetry_Int_Tables_number 1
_chemical_formula_structural KReP
_chemical_formula_sum 'K1 Re1 P1'
_cell_volume 63.58188698
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 12.38647979 1
P P1 1 0.00000000 -0.00000000 3.50869201 1
Re Re2 1 0.00000000 0.00000000 8.93323084 1
[/CIF]
|
KPRe
|
I4mm
| 107 |
tetragonal
|
4mm
| 6,693.123067 | false |
[CIF]
data_RePbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62656496
_cell_length_b 4.62656496
_cell_length_c 4.62656496
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RePbSe
_chemical_formula_sum 'Re1 Pb1 Se1'
_cell_volume 70.02627040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.90721319 4.90721319 4.90721319 1
Re Re1 1 1.63573773 1.63573773 1.63573773 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
PbReSe
|
F-43m
| 216 |
cubic
|
-43m
| 11,201.279932 | false |
[CIF]
data_Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07566758
_cell_length_b 3.07566758
_cell_length_c 3.07566758
_cell_angle_alpha 64.70925450
_cell_angle_beta 64.70925450
_cell_angle_gamma 64.70925450
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd
_chemical_formula_sum Cd1
_cell_volume 22.69429537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
[/CIF]
|
Cd
|
R-3m
| 166 |
trigonal
|
-3m
| 8,225.100361 | false |
[CIF]
data_Ta2TiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51936420
_cell_length_b 3.51936420
_cell_length_c 6.24190584
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2TiPb
_chemical_formula_sum 'Ta2 Ti1 Pb1'
_cell_volume 77.31177367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.12095292 1
Ta Ta1 1 1.75968210 1.75968210 4.82677147 1
Ta Ta2 1 1.75968210 1.75968210 1.41513437 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
PbTa2Ti
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 13,251.423262 | false |
[CIF]
data_CsLi(B3O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76991324
_cell_length_b 8.76991324
_cell_length_c 8.76991324
_cell_angle_alpha 105.56431914
_cell_angle_beta 105.56431914
_cell_angle_gamma 117.60414071
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLi(B3O5)2
_chemical_formula_sum 'Cs2 Li2 B12 O20'
_cell_volume 511.28562691
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 5.30445663 2.27139043 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 3.71880267 -2.85271763 3.98807702 1
B B3 1 -1.58565395 2.85271763 2.82609427 1
B B4 1 1.58565395 8.15717425 -0.55470384 1
B B5 1 2.45173900 1.58565395 0.55470384 1
B B6 1 6.89011058 2.45173900 -1.71668659 1
B B7 1 2.85271763 3.71880267 5.09748471 1
B B8 1 -2.65222831 5.05913898 3.40708565 1
B B9 1 0.24531765 2.65222831 1.13569522 1
B B10 1 -0.24531765 7.95668494 1.13569522 1
B B11 1 2.65222831 5.54977427 3.40708565 1
B B12 1 2.85271763 1.58565395 6.25946745 1
B B13 1 2.45173900 3.71880267 1.71668659 1
O O14 1 2.11774686 0.61238005 6.86637398 1
O O15 1 4.22089395 3.77203985 5.19240734 1
O O16 1 9.07649647 1.08356268 -0.64962648 1
O O17 1 -3.77203985 4.22089395 3.89315439 1
O O18 1 -1.53241678 4.22089395 2.92101691 1
O O19 1 1.53241678 6.38801931 2.92101691 1
O O20 1 1.08356268 3.77203985 1.62176395 1
O O21 1 -1.08356268 6.83687341 1.62176395 1
O O22 1 5.91683668 3.18670977 -2.32359312 1
O O23 1 -0.61238005 2.11774686 2.21918775 1
O O24 1 0.61238005 7.42220349 0.05220268 1
O O25 1 3.18670977 0.61238005 -0.05220268 1
O O26 1 2.11774686 4.69207658 4.49057818 1
O O27 1 4.69207658 -2.11774686 4.59498355 1
O O28 1 2.65222831 7.45264645 -1.13569522 1
O O29 1 3.15626680 2.65222831 1.13569522 1
O O30 1 2.14818983 2.65222831 5.67847608 1
O O31 1 2.65222831 -2.14818983 3.40708565 1
O O32 1 1.08356268 1.53241678 0.64962648 1
O O33 1 3.18670977 4.69207658 2.32359312 1
Cs Cs34 1 5.30445663 0.00000000 2.27139043 1
Cs Cs35 1 0.00000000 -0.00000000 4.54278086 1
[/CIF]
|
B12Cs2Li2O20
|
I-42d
| 122 |
tetragonal
|
-42m
| 2,368.966696 | false |
[CIF]
data_SrGa2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36658805
_cell_length_b 6.36658805
_cell_length_c 6.36658805
_cell_angle_alpha 38.34118540
_cell_angle_beta 38.34118540
_cell_angle_gamma 38.34118540
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGa2Cu
_chemical_formula_sum 'Sr1 Ga2 Cu1'
_cell_volume 89.19943144
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 -0.00000000 -0.00000000 12.49443667 1
Ga Ga2 1 -0.00000000 0.00000000 5.17899153 1
Sr Sr3 1 -0.00000000 -0.00000000 8.83671410 1
[/CIF]
|
CuGa2Sr
|
R-3m
| 166 |
trigonal
|
-3m
| 5,410.040977 | false |
[CIF]
data_CdGaCuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45546020
_cell_length_b 4.45546020
_cell_length_c 4.45546020
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGaCuOs
_chemical_formula_sum 'Cd1 Ga1 Cu1 Os1'
_cell_volume 62.54069562
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.15048612 3.15048612 3.15048612 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Ga Ga2 1 4.72572918 4.72572918 4.72572918 1
Os Os3 1 1.57524306 1.57524306 1.57524306 1
[/CIF]
|
CdCuGaOs
|
F-43m
| 216 |
cubic
|
-43m
| 11,573.993179 | false |
[CIF]
data_ZnSnB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31483874
_cell_length_b 4.31483874
_cell_length_c 4.31483874
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnB
_chemical_formula_sum 'Zn1 Sn1 B1'
_cell_volume 56.80397255
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 1.52552587 1.52552587 1.52552587 1
Zn Zn2 1 3.05105173 3.05105173 3.05105173 1
[/CIF]
|
BSnZn
|
F-43m
| 216 |
cubic
|
-43m
| 5,697.501602 | false |
[CIF]
data_Zn2PW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56290934
_cell_length_b 3.56290934
_cell_length_c 4.53565964
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2PW
_chemical_formula_sum 'Zn2 P1 W1'
_cell_volume 57.57712833
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.00000000 0.00000000 0.00000000 1
W W1 1 1.78145467 1.78145467 0.00000000 1
Zn Zn2 1 1.78145467 0.00000000 2.26782982 1
Zn Zn3 1 0.00000000 1.78145467 2.26782982 1
[/CIF]
|
PWZn2
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 9,966.435438 | false |
[CIF]
data_MgMnZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88845606
_cell_length_b 4.88845606
_cell_length_c 4.88845606
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnZnPb
_chemical_formula_sum 'Mg1 Mn1 Zn1 Pb1'
_cell_volume 82.60382348
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 5.18499065 5.18499065 5.18499065 1
Pb Pb2 1 1.72833021 1.72833021 1.72833021 1
Zn Zn3 1 3.45666043 3.45666043 3.45666043 1
[/CIF]
|
MgMnPbZn
|
F-43m
| 216 |
cubic
|
-43m
| 7,072.50447 | false |
[CIF]
data_SrZrAgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88082812
_cell_length_b 4.88082812
_cell_length_c 4.88082812
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZrAgOs
_chemical_formula_sum 'Sr1 Zr1 Ag1 Os1'
_cell_volume 82.21774174
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 3.45126666 3.45126666 3.45126666 1
Os Os1 1 1.72563333 1.72563333 1.72563333 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 5.17689999 5.17689999 5.17689999 1
[/CIF]
|
AgOsSrZr
|
F-43m
| 216 |
cubic
|
-43m
| 9,632.728154 | false |
[CIF]
data_Sr4CaBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76589222
_cell_length_b 7.76589222
_cell_length_c 7.76589222
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4CaBr
_chemical_formula_sum 'Sr4 Ca1 Br1'
_cell_volume 331.17616940
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8.23697257 8.23697257 8.23697257 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Sr Sr2 1 6.87752322 6.87752322 4.10510688 1
Sr Sr3 1 6.87752322 4.10510688 6.87752322 1
Sr Sr4 1 4.10510688 6.87752322 6.87752322 1
Sr Sr5 1 4.10510688 4.10510688 4.10510688 1
[/CIF]
|
BrCaSr4
|
F-43m
| 216 |
cubic
|
-43m
| 2,358.92737 | false |
[CIF]
data_MnSiIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25560337
_cell_length_b 4.25560337
_cell_length_c 4.25560337
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSiIr2
_chemical_formula_sum 'Mn1 Si1 Ir2'
_cell_volume 54.49647782
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 1.50458300 1.50458300 1.50458300 1
Ir Ir1 1 4.51374900 4.51374900 4.51374900 1
Mn Mn2 1 3.00916600 3.00916600 3.00916600 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Ir2MnSi
|
Fm-3m
| 225 |
cubic
|
m-3m
| 14,243.70063 | false |
[CIF]
data_HfFeOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78672924
_cell_length_b 4.78672924
_cell_length_c 4.78672924
_cell_angle_alpha 131.81920841
_cell_angle_beta 131.81920841
_cell_angle_gamma 70.51471785
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfFeOs2
_chemical_formula_sum 'Hf1 Fe1 Os2'
_cell_volume 59.68519589
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hf Hf1 1 1.95383489 0.00000000 1.95434357 1
Os Os2 1 0.00000000 -0.00000000 3.90868715 1
Os Os3 1 0.00000000 1.95383489 1.95434357 1
[/CIF]
|
FeHfOs2
|
I-4m2
| 119 |
tetragonal
|
-42m
| 17,104.595205 | false |
[CIF]
data_YTlNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18620181
_cell_length_b 5.18620181
_cell_length_c 5.18620181
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTlNiBi
_chemical_formula_sum 'Y1 Tl1 Ni1 Bi1'
_cell_volume 98.63549762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.66719847 3.66719847 3.66719847 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 5.50079771 5.50079771 5.50079771 1
Y Y3 1 1.83359924 1.83359924 1.83359923 1
[/CIF]
|
BiNiTlY
|
F-43m
| 216 |
cubic
|
-43m
| 9,443.870776 | false |
[CIF]
data_LaUCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68615050
_cell_length_b 4.68615050
_cell_length_c 4.68615050
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaUCo2
_chemical_formula_sum 'La1 U1 Co2'
_cell_volume 72.76687092
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.65680440 1.65680440 1.65680440 1
Co Co1 1 4.97041320 4.97041320 4.97041320 1
La La2 1 0.00000000 0.00000000 0.00000000 1
U U3 1 3.31360880 3.31360880 3.31360880 1
[/CIF]
|
Co2LaU
|
Fm-3m
| 225 |
cubic
|
m-3m
| 11,291.347263 | false |
[CIF]
data_NaSbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54391531
_cell_length_b 4.54391531
_cell_length_c 4.54391531
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSbRh
_chemical_formula_sum 'Na1 Sb1 Rh1'
_cell_volume 66.34003368
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh1 1 3.21303333 3.21303333 3.21303333 1
Sb Sb2 1 1.60651667 1.60651667 1.60651667 1
[/CIF]
|
NaRhSb
|
F-43m
| 216 |
cubic
|
-43m
| 6,198.990668 | false |
[CIF]
data_TaBiMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41714988
_cell_length_b 3.41714988
_cell_length_c 6.39894372
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaBiMo2
_chemical_formula_sum 'Ta1 Bi1 Mo2'
_cell_volume 74.71991105
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 3.19947186 1
Mo Mo1 1 1.70857494 1.70857494 4.95483349 1
Mo Mo2 1 1.70857494 1.70857494 1.44411023 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
BiMo2Ta
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 12,930.713999 | false |
[CIF]
data_GeSbPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54971825
_cell_length_b 5.54971825
_cell_length_c 5.54971825
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeSbPb3
_chemical_formula_sum 'Ge1 Sb1 Pb3'
_cell_volume 170.92784051
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.77485913 0.00000000 1
Pb Pb1 1 0.00000000 0.00000000 2.77485913 1
Pb Pb2 1 2.77485913 0.00000000 0.00000000 1
Sb Sb3 1 2.77485913 2.77485913 2.77485913 1
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
GePb3Sb
|
Pm-3m
| 221 |
cubic
|
m-3m
| 7,927.32111 | false |
[CIF]
data_AgHgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94425765
_cell_length_b 4.94425765
_cell_length_c 4.94425765
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgHgPb
_chemical_formula_sum 'Ag1 Hg1 Pb1'
_cell_volume 85.46499742
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 3.49611811 3.49611811 3.49611811 1
Pb Pb2 1 1.74805905 1.74805905 1.74805905 1
[/CIF]
|
AgHgPb
|
F-43m
| 216 |
cubic
|
-43m
| 10,018.962288 | false |
[CIF]
data_CsCd2Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34281381
_cell_length_b 5.34281381
_cell_length_c 5.34281381
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCd2Re
_chemical_formula_sum 'Cs1 Cd2 Re1'
_cell_volume 107.84378498
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.88896994 1.88896994 1.88896994 1
Cd Cd1 1 5.66690981 5.66690981 5.66690981 1
Cs Cs2 1 0.00000000 0.00000000 0.00000000 1
Re Re3 1 3.77793988 3.77793988 3.77793988 1
[/CIF]
|
Cd2CsRe
|
Fm-3m
| 225 |
cubic
|
m-3m
| 8,375.303289 | false |
[CIF]
data_TlC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.69708476
_cell_length_b 2.69708476
_cell_length_c 8.16589604
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlC2
_chemical_formula_sum 'Tl1 C2'
_cell_volume 51.44268964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 1.55716261 4.08294802 1
C C1 1 1.34854238 0.77858131 4.08294802 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
C2Tl
|
P6/mmm
| 191 |
hexagonal
|
6/mmm
| 7,372.766283 | false |
[CIF]
data_LiTcBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69813543
_cell_length_b 4.69813543
_cell_length_c 4.69813543
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTcBiPt
_chemical_formula_sum 'Li1 Tc1 Bi1 Pt1'
_cell_volume 73.32660822
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.98312513 4.98312513 4.98312513 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 3.32208342 3.32208342 3.32208342 1
Tc Tc3 1 1.66104171 1.66104171 1.66104171 1
[/CIF]
|
BiLiPtTc
|
F-43m
| 216 |
cubic
|
-43m
| 11,547.351677 | false |
[CIF]
data_BMoPtRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21182415
_cell_length_b 4.21182415
_cell_length_c 4.21182415
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BMoPtRh
_chemical_formula_sum 'B1 Mo1 Rh1 Pt1'
_cell_volume 52.83183470
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 4.46731412 4.46731412 4.46731412 1
Rh Rh2 1 2.97820942 2.97820942 2.97820942 1
Pt Pt3 1 1.48910471 1.48910471 1.48910471 1
[/CIF]
|
BMoPtRh
|
F-43m
| 216 |
cubic
|
-43m
| 12,721.886844 | false |
[CIF]
data_Zn2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35090453
_cell_length_b 4.35090453
_cell_length_c 4.35090453
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2PdPt
_chemical_formula_sum 'Zn2 Pd1 Pt1'
_cell_volume 58.24030824
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 3.07655410 3.07655410 3.07655410 1
Zn Zn2 1 1.53827705 1.53827705 1.53827705 1
Zn Zn3 1 4.61483115 4.61483115 4.61483115 1
[/CIF]
|
PdPtZn2
|
Fm-3m
| 225 |
cubic
|
m-3m
| 12,324.647324 | false |
[CIF]
data_HfMo2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29348105
_cell_length_b 3.29348105
_cell_length_c 6.49274420
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMo2Au
_chemical_formula_sum 'Hf1 Mo2 Au1'
_cell_volume 70.42690948
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.64674053 1.64674053 3.24157773 1
Hf Hf1 1 0.00000000 0.00000000 4.93510078 1
Mo Mo2 1 1.64674053 1.64674053 0.10260211 1
Mo Mo3 1 0.00000000 0.00000000 1.45983575 1
[/CIF]
|
AuHfMo2
|
P4mm
| 99 |
tetragonal
|
4mm
| 13,377.717618 | false |
[CIF]
data_AlTlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21537216
_cell_length_b 4.21537216
_cell_length_c 4.21537216
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTlO3
_chemical_formula_sum 'Al1 Tl1 O3'
_cell_volume 74.90447576
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
O O1 1 0.00000000 2.10768608 2.10768608 1
O O2 1 2.10768608 0.00000000 2.10768608 1
O O3 1 2.10768608 2.10768608 0.00000000 1
Tl Tl4 1 2.10768608 2.10768608 2.10768608 1
[/CIF]
|
AlO3Tl
|
Pm-3m
| 221 |
cubic
|
m-3m
| 6,193.131113 | false |
[CIF]
data_VCd2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06840260
_cell_length_b 7.19187230
_cell_length_c 7.19187230
_cell_angle_alpha 23.91036904
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCd2B
_chemical_formula_sum 'V1 Cd2 B1'
_cell_volume 64.32509265
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10829584 1
Cd Cd1 1 1.53420130 -0.00000000 2.40813288 1
Cd Cd2 1 0.00000000 -0.00000000 11.75279068 1
V V3 1 1.53420130 -0.00000000 6.95035886 1
[/CIF]
|
BCd2V
|
Amm2
| 38 |
orthorhombic
|
mm2
| 7,397.862543 | false |
[CIF]
data_Ti2SbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02224129
_cell_length_b 3.02224129
_cell_length_c 7.62239453
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2SbRh
_chemical_formula_sum 'Ti2 Sb1 Rh1'
_cell_volume 69.62251270
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Sb Sb1 1 0.00000000 0.00000000 3.81119727 1
Ti Ti2 1 1.51112065 1.51112065 5.94147009 1
Ti Ti3 1 1.51112065 1.51112065 1.68092444 1
[/CIF]
|
RhSbTi2
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 7,641.721995 | false |
[CIF]
data_LiLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48420816
_cell_length_b 4.48420816
_cell_length_c 4.48420816
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLuRh2
_chemical_formula_sum 'Li1 Lu1 Rh2'
_cell_volume 63.75911743
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Lu Lu1 1 3.17081400 3.17081400 3.17081400 1
Rh Rh2 1 4.75622100 4.75622100 4.75622100 1
Rh Rh3 1 1.58540700 1.58540700 1.58540700 1
[/CIF]
|
LiLuRh2
|
Fm-3m
| 225 |
cubic
|
m-3m
| 10,097.727826 | false |
[CIF]
data_Li4MnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78802358
_cell_length_b 4.78802358
_cell_length_c 4.78802358
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MnIr
_chemical_formula_sum 'Li4 Mn1 Ir1'
_cell_volume 77.61646213
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 1.69282197 1.69282197 1.69282197 1
Li Li1 1 2.55120306 2.55120306 4.22008482 1
Li Li2 1 2.55120306 4.22008482 2.55120306 1
Li Li3 1 4.22008482 2.55120306 2.55120306 1
Li Li4 1 4.22008482 4.22008482 4.22008482 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
IrLi4Mn
|
F-43m
| 216 |
cubic
|
-43m
| 5,881.662238 | false |
[CIF]
data_MgZrTaCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92027400
_cell_length_b 4.92027400
_cell_length_c 4.92027400
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZrTaCd
_chemical_formula_sum 'Mg1 Zr1 Ta1 Cd1'
_cell_volume 84.22729768
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.73957956 1.73957956 1.73957956 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Ta Ta2 1 5.21873867 5.21873867 5.21873867 1
Zr Zr3 1 3.47915911 3.47915911 3.47915911 1
[/CIF]
|
CdMgTaZr
|
F-43m
| 216 |
cubic
|
-43m
| 8,061.214325 | false |
[CIF]
data_CoOsPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69075315
_cell_length_b 4.69075315
_cell_length_c 4.69075315
_cell_angle_alpha 131.51998799
_cell_angle_beta 131.51998799
_cell_angle_gamma 70.98821846
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoOsPt2
_chemical_formula_sum 'Co1 Os1 Pt2'
_cell_volume 56.65763911
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.92583472 0.00000000 1.90954749 1
Pt Pt2 1 0.00000000 -0.00000000 3.81909497 1
Pt Pt3 1 0.00000000 1.92583472 1.90954749 1
[/CIF]
|
CoOsPt2
|
I-4m2
| 119 |
tetragonal
|
-42m
| 18,737.710262 | false |
[CIF]
data_GaTeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49524724
_cell_length_b 5.49524724
_cell_length_c 3.61997548
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaTeBr2
_chemical_formula_sum 'Ga1 Te1 Br2'
_cell_volume 109.31508642
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.74762362 0.00000000 1.80998774 1
Br Br1 1 0.00000000 2.74762362 1.80998774 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 2.74762362 2.74762362 0.00000000 1
[/CIF]
|
Br2GaTe
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 5,424.960056 | false |
[CIF]
data_BaSrGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58725332
_cell_length_b 5.58725332
_cell_length_c 5.58725332
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrGe
_chemical_formula_sum 'Ba1 Sr1 Ge1'
_cell_volume 123.33322522
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 5.92617707 5.92617707 5.92617707 1
Ge Ge1 1 0.00000000 0.00000000 0.00000000 1
Sr Sr2 1 1.97539236 1.97539236 1.97539236 1
[/CIF]
|
BaGeSr
|
F-43m
| 216 |
cubic
|
-43m
| 4,006.664371 | false |
[CIF]
data_CaTiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62039561
_cell_length_b 3.62039561
_cell_length_c 7.49044354
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTiTe2
_chemical_formula_sum 'Ca1 Ti1 Te2'
_cell_volume 98.17922375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Te Te1 1 1.81019781 1.81019781 2.09842978 1
Te Te2 1 1.81019781 1.81019781 5.39201376 1
Ti Ti3 1 0.00000000 0.00000000 3.74522177 1
[/CIF]
|
CaTe2Ti
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 5,803.729712 | false |
[CIF]
data_CuBP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51941692
_cell_length_b 3.51941692
_cell_length_c 6.58360445
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBP
_chemical_formula_sum 'Cu2 B2 P2'
_cell_volume 70.62131470
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 1.75970846 1.01596815 4.93770334 1
B B1 1 0.00000000 2.03193631 1.64590111 1
Cu Cu2 1 1.75970846 1.01596815 1.64590111 1
Cu Cu3 1 0.00000000 2.03193631 4.93770334 1
P P4 1 0.00000000 0.00000000 3.29180222 1
P P5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
B2Cu2P2
|
P6_3/mmc
| 194 |
hexagonal
|
6/mmm
| 4,953.34435 | false |
[CIF]
data_HfSc5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22337342
_cell_length_b 7.22337342
_cell_length_c 6.49400842
_cell_angle_alpha 103.04735231
_cell_angle_beta 103.04735231
_cell_angle_gamma 25.81670416
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSc5
_chemical_formula_sum 'Hf1 Sc5'
_cell_volume 143.54968595
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.75203648 0.00000000 3.15871453 1
Sc Sc1 1 8.80656806 0.00000000 2.12802004 1
Sc Sc2 1 4.48491662 0.00000000 1.10474922 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
Sc Sc4 1 8.09266834 0.00000000 5.21267983 1
Sc Sc5 1 3.77101690 0.00000000 4.18940902 1
[/CIF]
|
HfSc5
|
C2/m
| 12 |
monoclinic
|
2/m
| 4,664.899504 | false |
[CIF]
data_KCuMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13549534
_cell_length_b 6.13549534
_cell_length_c 2.60236356
_cell_angle_alpha 97.95290692
_cell_angle_beta 97.95290692
_cell_angle_gamma 127.40739070
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuMo2
_chemical_formula_sum 'K1 Cu1 Mo2'
_cell_volume 73.92403185
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 2.71810647 -0.00000000 0.00000000 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 0.95267640 2.75028182 1.23609542 1
Mo Mo3 1 0.95267640 -2.75028182 1.23609542 1
[/CIF]
|
CuKMo2
|
C2/m
| 12 |
monoclinic
|
2/m
| 6,616.73228 | false |
[CIF]
data_MnFeCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45722205
_cell_length_b 3.46411180
_cell_length_c 4.91048768
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFeCo2
_chemical_formula_sum 'Mn1 Fe1 Co2'
_cell_volume 41.79852240
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.22861102 1.73205590 0.00264170 1
Co Co1 1 0.00000000 0.00000000 1.22864870 1
Fe Fe2 1 1.22861102 1.73205590 2.46068923 1
Mn Mn3 1 0.00000000 0.00000000 3.67375185 1
[/CIF]
|
Co2FeMn
|
Pmm2
| 25 |
orthorhombic
|
mm2
| 9,083.606252 | false |
[CIF]
data_Na2CdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13548241
_cell_length_b 4.13548241
_cell_length_c 4.77434086
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CdPt
_chemical_formula_sum 'Na2 Cd1 Pt1'
_cell_volume 81.65180274
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.00000000 2.06774120 2.38717043 1
Na Na2 1 2.06774120 0.00000000 2.38717043 1
Pt Pt3 1 2.06774120 2.06774120 0.00000000 1
[/CIF]
|
CdNa2Pt
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 7,188.552618 | false |
[CIF]
data_SrBAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93563722
_cell_length_b 3.93563722
_cell_length_c 4.63590341
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBAu
_chemical_formula_sum 'Sr1 B1 Au1'
_cell_volume 62.18635879
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00000002 2.27224122 0.00000000 1
B B1 1 0.00000000 0.00000000 0.00000000 1
Sr Sr2 1 1.96781859 1.13612061 2.31795171 1
[/CIF]
|
AuBSr
|
P-6m2
| 187 |
hexagonal
|
-6m2
| 7,887.890735 | false |
[CIF]
data_TaTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86632407
_cell_length_b 5.86632407
_cell_length_c 5.86632407
_cell_angle_alpha 134.02359759
_cell_angle_beta 134.02359759
_cell_angle_gamma 67.05115335
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTe2Pb
_chemical_formula_sum 'Ta1 Te2 Pb1'
_cell_volume 102.67645662
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.29104337 0.00000000 2.44519931 1
Ta Ta1 1 0.00000000 0.00000000 4.89039862 1
Te Te2 1 0.00000000 2.29104337 2.44519931 1
Te Te3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
PbTaTe2
|
I-4m2
| 119 |
tetragonal
|
-42m
| 10,404.569103 | false |
[CIF]
data_InPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93734687
_cell_length_b 2.93734687
_cell_length_c 7.75630266
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.87198501
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPt3
_chemical_formula_sum 'In1 Pt3'
_cell_volume 66.88571531
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.00000000 0.00000000 3.87815133 1
Pt Pt2 1 2.04281178 0.00000000 5.81863415 1
Pt Pt3 1 2.04281178 0.00000000 1.93766852 1
[/CIF]
|
InPt3
|
Cmmm
| 65 |
orthorhombic
|
mmm
| 17,380.296808 | false |
[CIF]
data_ZnCr4Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80556717
_cell_length_b 4.80556717
_cell_length_c 4.80556717
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCr4Ge
_chemical_formula_sum 'Zn1 Cr4 Ge1'
_cell_volume 78.47276528
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.25621405 4.25621405 2.53988421 1
Cr Cr1 1 4.25621405 2.53988421 4.25621405 1
Cr Cr2 1 2.53988421 4.25621405 4.25621405 1
Cr Cr3 1 2.53988421 2.53988421 2.53988421 1
Ge Ge4 1 5.09707369 5.09707369 5.09707370 1
Zn Zn5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Cr4GeZn
|
F-43m
| 216 |
cubic
|
-43m
| 7,321.697169 | false |
[CIF]
data_BaNbMoRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75842226
_cell_length_b 4.75842226
_cell_length_c 4.75842226
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNbMoRh
_chemical_formula_sum 'Ba1 Nb1 Mo1 Rh1'
_cell_volume 76.18578354
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 5.04706898 5.04706898 5.04706898 1
Mo Mo1 1 3.36471265 3.36471265 3.36471265 1
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 1.68235633 1.68235633 1.68235633 1
[/CIF]
|
BaMoNbRh
|
F-43m
| 216 |
cubic
|
-43m
| 9,352.603865 | false |
[CIF]
data_PaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30486123
_cell_length_b 3.30486123
_cell_length_c 3.30486123
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaCo
_chemical_formula_sum 'Pa1 Co1'
_cell_volume 36.09605045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pa Pa1 1 1.65243062 1.65243062 1.65243062 1
[/CIF]
|
CoPa
|
Pm-3m
| 221 |
cubic
|
m-3m
| 13,339.547433 | false |
[CIF]
data_NaMgZnCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98298480
_cell_length_b 4.98298480
_cell_length_c 4.98298480
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMgZnCd
_chemical_formula_sum 'Na1 Mg1 Zn1 Cd1'
_cell_volume 87.48904751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.28525351 5.28525351 5.28525351 1
Mg Mg1 1 3.52350234 3.52350234 3.52350234 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Zn Zn3 1 1.76175117 1.76175117 1.76175117 1
[/CIF]
|
CdMgNaZn
|
F-43m
| 216 |
cubic
|
-43m
| 4,272.120041 | false |
[CIF]
data_BaNaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46173139
_cell_length_b 5.46173139
_cell_length_c 5.46173139
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaAg
_chemical_formula_sum 'Ba1 Na1 Ag1'
_cell_volume 115.20624296
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.79304095 5.79304095 5.79304095 1
Ba Ba1 1 1.93101365 1.93101365 1.93101365 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
AgBaNa
|
F-43m
| 216 |
cubic
|
-43m
| 3,865.516374 | false |
[CIF]
data_HfHgPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59038932
_cell_length_b 5.59038932
_cell_length_c 5.59038932
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfHgPb3
_chemical_formula_sum 'Hf1 Hg1 Pb3'
_cell_volume 174.71337807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.79519466 0.00000000 2.79519466 1
Pb Pb1 1 2.79519466 2.79519466 0.00000000 1
Pb Pb2 1 0.00000000 2.79519466 2.79519466 1
Hf Hf3 1 0.00000000 0.00000000 0.00000000 1
Hg Hg4 1 2.79519466 2.79519466 2.79519466 1
[/CIF]
|
HfHgPb3
|
Pm-3m
| 221 |
cubic
|
m-3m
| 9,510.824251 | false |
[CIF]
data_VPbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28108406
_cell_length_b 5.28108406
_cell_length_c 5.28108406
_cell_angle_alpha 125.94314125
_cell_angle_beta 125.94314125
_cell_angle_gamma 79.98161144
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPbCl2
_chemical_formula_sum 'V1 Pb1 Cl2'
_cell_volume 93.21386754
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.39989649 -0.00000000 2.02304489 1
Cl Cl1 1 -0.00000000 2.39989649 2.02304489 1
Pb Pb2 1 0.00000000 -0.00000000 4.04608978 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Cl2PbV
|
I4/mmm
| 139 |
tetragonal
|
4/mmm
| 5,861.748289 | false |
[CIF]
data_SiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77341762
_cell_length_b 3.77341762
_cell_length_c 4.26624454
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiPd
_chemical_formula_sum 'Si2 Pd2'
_cell_volume 60.74569309
_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
Pd Pd0 1 1.88670881 0.00000000 1.56501208 1
Pd Pd1 1 0.00000000 1.88670881 2.70123246 1
Si Si2 1 1.88670881 1.88670881 0.00000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Pd2Si2
|
P4/nmm
| 129 |
tetragonal
|
4/mmm
| 7,353.661669 | false |
[CIF]
data_V2IrW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70401491
_cell_length_b 4.26631545
_cell_length_c 5.08395158
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.73518387
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2IrW
_chemical_formula_sum 'V2 Ir1 W1'
_cell_volume 57.80482160
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92217296 0.00000000 2.50537088 1
V V1 1 -0.03107043 2.13315772 3.77874917 1
V V2 1 1.87541636 2.13315772 1.23199258 1
W W3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
IrV2W
|
P2/m
| 10 |
monoclinic
|
2/m
| 13,729.616656 | false |
[CIF]
data_Cs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68808763
_cell_length_b 5.68808763
_cell_length_c 4.22866183
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2C
_chemical_formula_sum 'Cs2 C1'
_cell_volume 136.81556634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.00000000 1
Cs Cs1 1 0.00000000 2.84404381 2.11433092 1
Cs Cs2 1 2.84404381 0.00000000 2.11433092 1
[/CIF]
|
CCs2
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 3,371.938143 | false |
[CIF]
data_AlOs2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91938878
_cell_length_b 2.91938878
_cell_length_c 7.77347621
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlOs2Br
_chemical_formula_sum 'Al1 Os2 Br1'
_cell_volume 66.25202284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 3.56854827 1
Br Br1 1 1.45969439 1.45969439 5.98245369 1
Os Os2 1 0.00000000 0.00000000 0.22317417 1
Os Os3 1 1.45969439 1.45969439 1.88603827 1
[/CIF]
|
AlBrOs2
|
P4mm
| 99 |
tetragonal
|
4mm
| 12,214.81656 | false |
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