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_Er2SiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14488135
_cell_length_b 6.77365000
_cell_length_c 6.70942200
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.56807004
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2SiO5
_chemical_formula_sum 'Er8 Si4 O20'
_cell_volume 404.01106174
_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 3.86368048 5.95466830 1.75434108 1
Er Er1 1 4.49418426 2.56784330 1.50674628 1
Er Er2 1 3.70716766 0.81898170 4.76783364 1
Er Er3 1 3.07666387 4.20580670 5.01542843 1
Er Er4 1 7.83277756 2.43556069 0.19100189 1
Er Er5 1 0.52508718 5.82238569 3.07008547 1
Er Er6 1 -0.26192942 4.33808931 6.33117283 1
Er Er7 1 7.04576095 0.95126431 3.45208924 1
Si Si8 1 7.28225910 6.13988021 0.07916616 1
Si Si9 1 1.07560564 2.75305521 3.18192120 1
Si Si10 1 0.28858903 0.63376979 6.44300856 1
Si Si11 1 6.49524250 4.02059479 3.34025351 1
O O12 1 4.89742090 0.81777599 2.81763818 1
O O13 1 3.46044385 4.20460099 0.44344918 1
O O14 1 2.67342724 5.95587401 3.70453654 1
O O15 1 4.11040429 2.56904901 6.07872553 1
O O16 1 8.19391667 4.80268719 0.07282008 1
O O17 1 0.16394808 1.41586219 3.18826728 1
O O18 1 -0.62306853 1.97096281 6.44935463 1
O O19 1 7.40690006 5.35778781 3.33390744 1
O O20 1 4.07880729 5.81492790 6.39714463 1
O O21 1 2.70502424 2.42810290 3.38611745 1
O O22 1 3.49204085 0.95872210 0.12503009 1
O O23 1 4.86582389 4.34554710 3.13605727 1
O O24 1 6.71835537 2.94313060 2.07601473 1
O O25 1 1.63950938 6.32995560 1.18507262 1
O O26 1 0.85249277 3.83051940 4.44615998 1
O O27 1 5.93133876 0.44369440 5.33710209 1
O O28 1 6.77746854 2.98537109 4.57913408 1
O O29 1 0.00636299 6.37219609 5.20412799 1
O O30 1 0.79337960 3.78827891 1.94304064 1
O O31 1 7.56448515 0.40145391 1.31804672 1
[/CIF]
|
Er8O20Si4
|
P2_1/c
| 14 |
monoclinic
|
2/m
| 7,276.587111 | false |
[CIF]
data_NdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83432435
_cell_length_b 6.83432435
_cell_length_c 3.58079500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdO3
_chemical_formula_sum 'Nd2 O6'
_cell_volume 144.84425083
_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
Nd Nd0 1 3.41716217 1.97289950 2.68559625 1
Nd Nd1 1 -0.00000000 3.94579900 0.89519875 1
O O2 1 1.74086302 3.70706435 2.68559625 1
O O3 1 -1.07718178 2.55753473 2.68559625 1
O O4 1 -0.66368124 5.57279792 2.68559625 1
O O5 1 1.67629916 2.21163415 0.89519875 1
O O6 1 4.49434395 3.36116377 0.89519875 1
O O7 1 4.08084341 0.34590058 0.89519875 1
[/CIF]
|
Nd2O6
|
P6_3/m
| 176 |
hexagonal
|
6/m
| 4,407.801479 | false |
[CIF]
data_BeCoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03970078
_cell_length_b 3.03970078
_cell_length_c 6.14154781
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCoSe2
_chemical_formula_sum 'Be1 Co1 Se2'
_cell_volume 56.74655573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.00000000 0.00000000 3.07077391 1
Se Se2 1 1.51985039 1.51985039 4.59222931 1
Se Se3 1 1.51985039 1.51985039 1.54931850 1
[/CIF]
|
BeCoSe2
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 6,609.357651 | false |
[CIF]
data_KMg2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62944986
_cell_length_b 5.62944986
_cell_length_c 5.62944986
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg2Cl
_chemical_formula_sum 'K1 Mg2 Cl1'
_cell_volume 126.14872577
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.98062217 3.98062217 3.98062217 1
K K1 1 5.97093326 5.97093326 5.97093326 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Mg Mg3 1 1.99031109 1.99031109 1.99031109 1
[/CIF]
|
ClKMg2
|
F-43m
| 216 |
cubic
|
-43m
| 1,621.214554 | false |
[CIF]
data_ZrNi2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13984357
_cell_length_b 3.13984357
_cell_length_c 5.98886275
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNi2As
_chemical_formula_sum 'Zr1 Ni2 As1'
_cell_volume 59.04190798
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.00000000 0.00000000 4.87222504 1
Ni Ni1 1 1.56992179 1.56992179 5.95472737 1
Ni Ni2 1 0.00000000 0.00000000 1.30707295 1
Zr Zr3 1 1.56992179 1.56992179 2.83813152 1
[/CIF]
|
AsNi2Zr
|
P4mm
| 99 |
tetragonal
|
4mm
| 7,974.278661 | false |
[CIF]
data_ScTi2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71137260
_cell_length_b 5.71137260
_cell_length_c 2.96231887
_cell_angle_alpha 101.10072718
_cell_angle_beta 101.10072718
_cell_angle_gamma 119.07902836
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTi2Hg
_chemical_formula_sum 'Sc1 Ti2 Hg1'
_cell_volume 78.12221099
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.89534617 -0.00000000 0.00000000 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 0.88513725 2.46154157 1.37017762 1
Ti Ti3 1 0.88513725 -2.46154157 1.37017762 1
[/CIF]
|
HgScTi2
|
C2/m
| 12 |
monoclinic
|
2/m
| 7,254.129387 | false |
[CIF]
data_CdBiPtRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77336981
_cell_length_b 4.77336981
_cell_length_c 4.77336981
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdBiPtRh
_chemical_formula_sum 'Cd1 Bi1 Pt1 Rh1'
_cell_volume 76.90600423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 5.06292324 5.06292324 5.06292324 1
Cd Cd1 1 3.37528216 3.37528216 3.37528216 1
Pt Pt2 1 1.68764108 1.68764108 1.68764108 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
BiCdPtRh
|
F-43m
| 216 |
cubic
|
-43m
| 13,373.548552 | false |
[CIF]
data_YNi2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16388775
_cell_length_b 3.16388775
_cell_length_c 6.48297295
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNi2W
_chemical_formula_sum 'Y1 Ni2 W1'
_cell_volume 64.89576311
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 1.58194388 1.58194388 0.35257674 1
Ni Ni1 1 0.00000000 0.00000000 1.58322958 1
W W2 1 1.58194388 1.58194388 2.80617740 1
Y Y3 1 0.00000000 0.00000000 4.98247570 1
[/CIF]
|
Ni2WY
|
P4mm
| 99 |
tetragonal
|
4mm
| 9,982.868325 | false |
[CIF]
data_GaMoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76475481
_cell_length_b 4.76475481
_cell_length_c 4.99495062
_cell_angle_alpha 101.25573357
_cell_angle_beta 101.25573357
_cell_angle_gamma 34.11314991
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaMoPt2
_chemical_formula_sum 'Ga1 Mo1 Pt2'
_cell_volume 62.25825901
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.01047013 -0.00000000 2.56144485 1
Mo Mo1 1 6.65540051 -0.00000000 1.11759684 1
Pt Pt2 1 0.01613179 -0.00000000 0.10504521 1
Pt Pt3 1 1.45381839 -0.00000000 3.55051650 1
[/CIF]
|
GaMoPt2
|
Cm
| 8 |
monoclinic
|
m
| 14,825.539862 | false |
[CIF]
data_CaTlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63218922
_cell_length_b 4.63218922
_cell_length_c 4.63218922
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTlNi2
_chemical_formula_sum 'Ca1 Tl1 Ni2'
_cell_volume 70.28196192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 4.91317861 4.91317861 4.91317861 1
Ni Ni2 1 1.63772620 1.63772620 1.63772620 1
Tl Tl3 1 3.27545241 3.27545241 3.27545241 1
[/CIF]
|
CaNi2Tl
|
Fm-3m
| 225 |
cubic
|
m-3m
| 8,549.318912 | false |
[CIF]
data_Sn2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85400393
_cell_length_b 6.85400393
_cell_length_c 6.85400393
_cell_angle_alpha 154.32175728
_cell_angle_beta 145.12545361
_cell_angle_gamma 43.80932236
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2IrPd
_chemical_formula_sum 'Sn2 Ir1 Pd1'
_cell_volume 79.57068089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.05388110 0.34617179 1
Pd Pd1 1 0.00000000 0.00000000 3.90185240 1
Sn Sn2 1 0.00000000 2.05388110 5.84303468 1
Sn Sn3 1 0.00000000 0.00000000 8.98649712 1
[/CIF]
|
IrPdSn2
|
Imm2
| 44 |
orthorhombic
|
mm2
| 11,186.828873 | false |
[CIF]
data_Ba2InGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50625060
_cell_length_b 6.50625060
_cell_length_c 3.87629542
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.92997856
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2InGa
_chemical_formula_sum 'Ba2 In1 Ga1'
_cell_volume 156.97723319
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 1.93663062 -2.61386419 1.93814771 1
Ba Ba1 1 1.93663062 2.61386420 1.93814771 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 3.87326125 0.00000000 0.00000000 1
[/CIF]
|
Ba2GaIn
|
Cmmm
| 65 |
orthorhombic
|
mmm
| 4,857.463857 | false |
[CIF]
data_CrInMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83228595
_cell_length_b 8.83228595
_cell_length_c 8.83228595
_cell_angle_alpha 19.31298029
_cell_angle_beta 19.31298029
_cell_angle_gamma 19.31298029
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrInMo2
_chemical_formula_sum 'Cr1 In1 Mo2'
_cell_volume 65.88463735
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 -0.00000000 -0.00000000 12.99753953 1
Mo Mo2 1 0.00000000 0.00000000 19.18670478 1
Mo Mo3 1 -0.00000000 0.00000000 6.80837427 1
[/CIF]
|
CrInMo2
|
R-3m
| 166 |
trigonal
|
-3m
| 9,041.439885 | false |
[CIF]
data_NaIrW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75046978
_cell_length_b 2.75046978
_cell_length_c 9.78417909
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.46052910
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaIrW2
_chemical_formula_sum 'Na1 Ir1 W2'
_cell_volume 68.88644659
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.54876096 0.00000000 5.12285303 1
Na Na1 1 0.00000000 0.00000000 2.55461198 1
W W2 1 1.54876096 0.00000000 9.50204103 1
W W3 1 0.00000000 0.00000000 7.28094168 1
[/CIF]
|
IrNaW2
|
Cmm2
| 35 |
orthorhombic
|
mm2
| 14,050.750179 | false |
[CIF]
data_Na2CrCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17245385
_cell_length_b 6.17245385
_cell_length_c 6.17245385
_cell_angle_alpha 145.90500188
_cell_angle_beta 133.56226701
_cell_angle_gamma 58.85191547
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CrCd
_chemical_formula_sum 'Na2 Cr1 Cd1'
_cell_volume 94.69439804
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 5.37615372 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
Na Na2 1 -0.00000000 2.43345625 2.67656705 1
Na Na3 1 1.80954370 0.00000000 2.69958667 1
[/CIF]
|
CdCrNa2
|
Immm
| 71 |
orthorhombic
|
mmm
| 3,689.291443 | false |
[CIF]
data_BiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36606348
_cell_length_b 6.36606348
_cell_length_c 6.36606348
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiRu2
_chemical_formula_sum 'Bi4 Ru8'
_cell_volume 257.99595374
_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
Bi Bi0 1 3.18303174 0.00000000 3.18303174 1
Bi Bi1 1 0.00000000 3.18303174 3.18303174 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
Bi Bi3 1 3.18303174 3.18303174 0.00000000 1
Ru Ru4 1 0.66569932 3.84873106 5.70036416 1
Ru Ru5 1 5.70036416 2.51733242 0.66569932 1
Ru Ru6 1 3.84873106 5.70036416 0.66569932 1
Ru Ru7 1 2.51733242 0.66569932 5.70036416 1
Ru Ru8 1 5.70036416 0.66569932 3.84873106 1
Ru Ru9 1 0.66569932 5.70036416 2.51733242 1
Ru Ru10 1 2.51733242 2.51733242 2.51733242 1
Ru Ru11 1 3.84873106 3.84873106 3.84873106 1
[/CIF]
|
Bi4Ru8
|
Pa-3
| 205 |
cubic
|
m-3
| 10,584.375071 | false |
[CIF]
data_BeTcAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96395138
_cell_length_b 4.96395138
_cell_length_c 4.96395138
_cell_angle_alpha 134.87005190
_cell_angle_beta 134.87005190
_cell_angle_gamma 65.73217665
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeTcAg2
_chemical_formula_sum 'Be1 Tc1 Ag2'
_cell_volume 60.51247633
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.90482141 2.08471365 1
Ag Ag1 1 1.90482141 -0.00000000 2.08471365 1
Be Be2 1 0.00000000 0.00000000 0.00000000 1
Tc Tc3 1 -0.00000000 0.00000000 4.16942731 1
[/CIF]
|
Ag2BeTc
|
I4/mmm
| 139 |
tetragonal
|
4/mmm
| 8,881.497539 | false |
[CIF]
data_TaInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91413286
_cell_length_b 4.91413286
_cell_length_c 2.89640323
_cell_angle_alpha 90.82252529
_cell_angle_beta 90.82252529
_cell_angle_gamma 98.53335720
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaInPd2
_chemical_formula_sum 'Ta1 In1 Pd2'
_cell_volume 69.15332858
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 1.57147302 -1.86185430 1.44785113 1
Pd Pd2 1 1.57147302 1.86185430 1.44785113 1
Ta Ta3 1 3.20666433 0.00000000 0.00000000 1
[/CIF]
|
InPd2Ta
|
C2/m
| 12 |
monoclinic
|
2/m
| 12,212.860185 | false |
[CIF]
data_LiLaCuHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89524489
_cell_length_b 4.89524489
_cell_length_c 4.89524489
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLaCuHg
_chemical_formula_sum 'Li1 La1 Cu1 Hg1'
_cell_volume 82.94844930
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.46146086 3.46146086 3.46146086 1
Hg Hg1 1 1.73073043 1.73073043 1.73073043 1
La La2 1 5.19219129 5.19219129 5.19219129 1
Li Li3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
CuHgLaLi
|
F-43m
| 216 |
cubic
|
-43m
| 8,207.409708 | false |
[CIF]
data_HfBi2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23220862
_cell_length_b 3.23220862
_cell_length_c 10.97171679
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBi2Sb
_chemical_formula_sum 'Hf1 Bi2 Sb1'
_cell_volume 114.62341862
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.61610431 1.61610431 3.17000624 1
Bi Bi1 1 1.61610431 1.61610431 7.80171055 1
Hf Hf2 1 0.00000000 0.00000000 5.48585840 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Bi2HfSb
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 10,404.654702 | false |
[CIF]
data_AgSnW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57088249
_cell_length_b 7.40022815
_cell_length_c 2.90828695
_cell_angle_alpha 82.11735068
_cell_angle_beta 75.51728928
_cell_angle_gamma 22.36536004
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSnW
_chemical_formula_sum 'Ag1 Sn1 W1'
_cell_volume 58.03805259
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.71802911 2.34659519 14.27036263 1
Sn Sn1 1 1.71802911 2.34659519 9.71506089 1
W W2 1 1.71802911 2.34659519 4.80672892 1
[/CIF]
|
AgSnW
|
Fmm2
| 42 |
orthorhombic
|
mm2
| 11,742.562412 | false |
[CIF]
data_MoOs2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43463408
_cell_length_b 4.43463408
_cell_length_c 4.43463408
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoOs2Cl
_chemical_formula_sum 'Mo1 Os2 Cl1'
_cell_volume 61.66778829
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mo Mo1 1 3.13575983 3.13575983 3.13575983 1
Os Os2 1 1.56787992 1.56787991 1.56787992 1
Os Os3 1 4.70363975 4.70363975 4.70363975 1
[/CIF]
|
ClMoOs2
|
Fm-3m
| 225 |
cubic
|
m-3m
| 13,783.291686 | false |
[CIF]
data_Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25745658
_cell_length_b 3.25745658
_cell_length_c 3.25745658
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc
_chemical_formula_sum Sc1
_cell_volume 24.44110902
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Sc3
|
Fm-3m
| 225 |
cubic
|
m-3m
| 3,054.323275 | false |
[CIF]
data_ScCr2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46509747
_cell_length_b 4.46509747
_cell_length_c 4.46509747
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCr2Rh
_chemical_formula_sum 'Sc1 Cr2 Rh1'
_cell_volume 62.94740533
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.57865035 1.57865035 1.57865035 1
Cr Cr1 1 4.73595105 4.73595105 4.73595105 1
Rh Rh2 1 3.15730070 3.15730070 3.15730070 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Cr2RhSc
|
Fm-3m
| 225 |
cubic
|
m-3m
| 6,643.844327 | false |
[CIF]
data_GaBPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06063759
_cell_length_b 3.06063759
_cell_length_c 6.20081131
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaBPd2
_chemical_formula_sum 'Ga1 B1 Pd2'
_cell_volume 58.08611518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.24913565 1
Ga Ga1 1 1.53031879 1.53031879 4.77726762 1
Pd Pd2 1 0.00000000 0.00000000 0.08706522 1
Pd Pd3 1 1.53031879 1.53031879 2.18774848 1
[/CIF]
|
BGaPd2
|
P4mm
| 99 |
tetragonal
|
4mm
| 8,386.840583 | false |
[CIF]
data_Zr2FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18147764
_cell_length_b 3.18147764
_cell_length_c 6.34936605
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2FeCo
_chemical_formula_sum 'Zr2 Fe1 Co1'
_cell_volume 64.26701312
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.17468303 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
Zr Zr2 1 1.59073882 1.59073882 1.58385831 1
Zr Zr3 1 1.59073882 1.59073882 4.76550774 1
[/CIF]
|
CoFeZr2
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 7,679.884184 | false |
[CIF]
data_CaCuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28111984
_cell_length_b 6.11390351
_cell_length_c 6.11390351
_cell_angle_alpha 36.24878781
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuHg2
_chemical_formula_sum 'Ca1 Cu1 Hg2'
_cell_volume 94.62305804
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98519691 1
Cu Cu1 1 2.14055992 -0.00000000 7.85072243 1
Hg Hg2 1 0.00000000 -0.00000000 9.41563989 1
Hg Hg3 1 2.14055992 0.00000000 5.05181858 1
[/CIF]
|
CaCuHg2
|
Amm2
| 38 |
orthorhombic
|
mm2
| 8,858.809733 | false |
[CIF]
data_LiTcPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76935849
_cell_length_b 2.76935849
_cell_length_c 7.50742856
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTcPt2
_chemical_formula_sum 'Li1 Tc1 Pt2'
_cell_volume 57.57707041
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 1.38467924 1.38467924 1.85541630 1
Pt Pt2 1 1.38467924 1.38467924 5.65201226 1
Tc Tc3 1 0.00000000 0.00000000 3.75371428 1
[/CIF]
|
LiPt2Tc
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 14,305.251575 | false |
[CIF]
data_VN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03588061
_cell_length_b 4.03588061
_cell_length_c 4.03588061
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VN
_chemical_formula_sum 'V4 N4'
_cell_volume 65.73776465
_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
V V0 1 0.93723205 0.93723205 0.93723205 1
V V1 1 3.09864856 3.09864856 0.93723205 1
V V2 1 0.93723205 3.09864856 3.09864856 1
V V3 1 3.09864856 0.93723205 3.09864856 1
N N4 1 1.05639007 1.05639007 2.97949054 1
N N5 1 2.97949054 2.97949054 2.97949054 1
N N6 1 1.05639007 2.97949054 1.05639007 1
N N7 1 2.97949054 1.05639007 1.05639007 1
[/CIF]
|
N4V4
|
P-43m
| 215 |
cubic
|
-43m
| 6,562.378503 | false |
[CIF]
data_Y2AsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04724718
_cell_length_b 4.04724718
_cell_length_c 5.69851772
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2AsCl
_chemical_formula_sum 'Y2 As1 Cl1'
_cell_volume 93.34291567
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.02362359 2.02362359 2.20052348 1
Cl Cl1 1 0.00000000 0.00000000 4.93668625 1
Y Y2 1 2.02362359 2.02362359 5.04857414 1
Y Y3 1 0.00000000 0.00000000 2.06051050 1
[/CIF]
|
AsClY2
|
P4mm
| 99 |
tetragonal
|
4mm
| 5,126.760104 | false |
[CIF]
data_CuPd2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88736070
_cell_length_b 4.88736070
_cell_length_c 4.88736070
_cell_angle_alpha 132.14700909
_cell_angle_beta 132.14700909
_cell_angle_gamma 69.99694089
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPd2Cl
_chemical_formula_sum 'Cu1 Pd2 Cl1'
_cell_volume 62.91805595
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.00000000 0.00000000 4.00356634 1
Pd Pd2 1 0.00000000 1.98213914 2.00178317 1
Pd Pd3 1 1.98213914 -0.00000000 2.00178317 1
[/CIF]
|
ClCuPd2
|
I4/mmm
| 139 |
tetragonal
|
4/mmm
| 8,230.083307 | false |
[CIF]
data_YTaMnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65335085
_cell_length_b 4.65335085
_cell_length_c 4.65335085
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTaMnGa
_chemical_formula_sum 'Y1 Ta1 Mn1 Ga1'
_cell_volume 71.24959447
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 3.29041594 3.29041594 3.29041594 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Ta Ta2 1 4.93562391 4.93562391 4.93562391 1
Y Y3 1 1.64520797 1.64520797 1.64520797 1
[/CIF]
|
GaMnTaY
|
F-43m
| 216 |
cubic
|
-43m
| 9,194.539297 | false |
[CIF]
data_KCa2Mn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69877616
_cell_length_b 6.69877616
_cell_length_c 6.69877616
_cell_angle_alpha 144.25267074
_cell_angle_beta 130.68575743
_cell_angle_gamma 62.38609182
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCa2Mn
_chemical_formula_sum 'K1 Ca2 Mn1'
_cell_volume 131.69954686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 -0.00000000 0.00000000 11.30483711 1
Ca Ca1 1 2.05598299 0.00000000 2.85296458 1
K K2 1 0.00000000 0.00000000 5.82508429 1
Mn Mn3 1 -0.00000000 2.79464268 2.93837343 1
[/CIF]
|
Ca2KMn
|
Imm2
| 44 |
orthorhombic
|
mm2
| 2,196.311232 | false |
[CIF]
data_Cr5Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26848074
_cell_length_b 6.70574722
_cell_length_c 6.70574722
_cell_angle_alpha 26.10384782
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr5Bi
_chemical_formula_sum 'Cr5 Bi1'
_cell_volume 84.45392597
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 2.13424037 0.00000000 0.09158552 1
Cr Cr1 1 2.13424037 -0.00000000 9.13498072 1
Cr Cr2 1 2.13424037 -0.00000000 4.24421619 1
Cr Cr3 1 0.00000000 -0.00000000 7.43775947 1
Cr Cr4 1 0.00000000 -0.00000000 2.70874275 1
Cr Cr5 1 0.00000000 -0.00000000 11.22276662 1
[/CIF]
|
BiCr5
|
Amm2
| 38 |
orthorhombic
|
mm2
| 9,220.74239 | false |
[CIF]
data_ScBeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72146370
_cell_length_b 4.72146370
_cell_length_c 4.72146370
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBeHg2
_chemical_formula_sum 'Sc1 Be1 Hg2'
_cell_volume 74.42433581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 5.00786850 5.00786850 5.00786850 1
Hg Hg2 1 1.66928950 1.66928950 1.66928950 1
Sc Sc3 1 3.33857900 3.33857900 3.33857900 1
[/CIF]
|
BeHg2Sc
|
Fm-3m
| 225 |
cubic
|
m-3m
| 10,155.162057 | false |
[CIF]
data_Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84398331
_cell_length_b 4.84398331
_cell_length_c 3.10110719
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rh2C
_chemical_formula_sum 'Rh4 C2'
_cell_volume 72.76491965
_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
C C0 1 0.00000000 0.00000000 0.00000000 1
C C1 1 2.42199165 2.42199165 1.55055360 1
Rh Rh2 1 1.44776716 1.44776716 0.00000000 1
Rh Rh3 1 3.39621615 3.39621615 0.00000000 1
Rh Rh4 1 0.97422449 3.86975882 1.55055360 1
Rh Rh5 1 3.86975882 0.97422449 1.55055360 1
[/CIF]
|
C2Rh4
|
P4_2/mnm
| 136 |
tetragonal
|
4/mmm
| 9,941.643422 | false |
[CIF]
data_HgGeMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55305014
_cell_length_b 4.55305014
_cell_length_c 4.55305014
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgGeMo2
_chemical_formula_sum 'Hg1 Ge1 Mo2'
_cell_volume 66.74093728
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 3.21949263 3.21949263 3.21949263 1
Mo Mo2 1 1.60974631 1.60974632 1.60974632 1
Mo Mo3 1 4.82923895 4.82923895 4.82923895 1
[/CIF]
|
GeHgMo2
|
Fm-3m
| 225 |
cubic
|
m-3m
| 11,573.10308 | false |
[CIF]
data_AlSnIr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26012884
_cell_length_b 5.26012884
_cell_length_c 5.26012884
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSnIr4
_chemical_formula_sum 'Al1 Sn1 Ir4'
_cell_volume 102.91392609
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ir Ir1 1 4.65038730 4.65038730 2.78855824 1
Ir Ir2 1 4.65038730 2.78855824 4.65038730 1
Ir Ir3 1 2.78855824 4.65038730 4.65038730 1
Ir Ir4 1 2.78855824 2.78855824 2.78855824 1
Sn Sn5 1 5.57920916 5.57920916 5.57920916 1
[/CIF]
|
AlIr4Sn
|
F-43m
| 216 |
cubic
|
-43m
| 14,756.621386 | false |
[CIF]
data_MgInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50030788
_cell_length_b 4.50030788
_cell_length_c 4.50030788
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgInRu2
_chemical_formula_sum 'Mg1 In1 Ru2'
_cell_volume 64.44833178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 3.18219822 3.18219822 3.18219822 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 1.59109911 1.59109911 1.59109911 1
Ru Ru3 1 4.77329733 4.77329733 4.77329733 1
[/CIF]
|
InMgRu2
|
Fm-3m
| 225 |
cubic
|
m-3m
| 8,792.788391 | false |
[CIF]
data_ScRu13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55156527
_cell_length_b 8.55156527
_cell_length_c 8.55156527
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScRu13
_chemical_formula_sum 'Sc2 Ru26'
_cell_volume 442.20316454
_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
Ru Ru0 1 4.56257568 8.19051651 6.04686979 1
Ru Ru1 1 7.53116390 8.19051651 6.04686979 1
Ru Ru2 1 4.56257568 3.90322307 6.04686979 1
Ru Ru3 1 7.53116390 3.90322307 6.04686979 1
Ru Ru4 1 6.04686979 7.53116390 3.90322307 1
Ru Ru5 1 6.04686979 4.56257568 3.90322307 1
Ru Ru6 1 6.04686979 7.53116390 8.19051651 1
Ru Ru7 1 6.04686979 4.56257568 8.19051651 1
Ru Ru8 1 3.90322307 6.04686979 4.56257568 1
Ru Ru9 1 3.90322307 6.04686979 7.53116390 1
Ru Ru10 1 8.19051651 6.04686979 4.56257568 1
Ru Ru11 1 8.19051651 6.04686979 7.53116390 1
Ru Ru12 1 6.04686979 9.95009286 4.56257568 1
Ru Ru13 1 6.04686979 9.95009286 7.53116390 1
Ru Ru14 1 6.04686979 2.14364672 4.56257568 1
Ru Ru15 1 6.04686979 2.14364672 7.53116390 1
Ru Ru16 1 9.95009286 4.56257568 6.04686979 1
Ru Ru17 1 9.95009286 7.53116390 6.04686979 1
Ru Ru18 1 2.14364672 4.56257568 6.04686979 1
Ru Ru19 1 2.14364672 7.53116390 6.04686979 1
Ru Ru20 1 4.56257568 6.04686979 9.95009286 1
Ru Ru21 1 7.53116390 6.04686979 9.95009286 1
Ru Ru22 1 4.56257568 6.04686979 2.14364672 1
Ru Ru23 1 7.53116390 6.04686979 2.14364672 1
Ru Ru24 1 6.04686979 6.04686979 6.04686979 1
Ru Ru25 1 0.00000000 0.00000000 0.00000000 1
Sc Sc26 1 9.07030468 9.07030468 9.07030468 1
Sc Sc27 1 3.02343489 3.02343489 3.02343489 1
[/CIF]
|
Ru26Sc2
|
Fm-3c
| 226 |
cubic
|
m-3m
| 10,205.489757 | false |
[CIF]
data_Ca2YCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75524417
_cell_length_b 3.75524417
_cell_length_c 9.49860988
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2YCd
_chemical_formula_sum 'Ca2 Y1 Cd1'
_cell_volume 133.94805510
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.87762209 1.87762209 9.38555619 1
Ca Ca1 1 0.00000000 0.00000000 2.85297321 1
Cd Cd2 1 1.87762209 1.87762209 4.84998004 1
Y Y3 1 0.00000000 0.00000000 6.65801526 1
[/CIF]
|
Ca2CdY
|
P4mm
| 99 |
tetragonal
|
4mm
| 3,489.387459 | false |
[CIF]
data_Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19196657
_cell_length_b 3.19196657
_cell_length_c 3.19196657
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg
_chemical_formula_sum Mg1
_cell_volume 22.99640809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
[/CIF]
|
Mg
|
Fm-3m
| 225 |
cubic
|
m-3m
| 1,755.041779 | false |
[CIF]
data_La2DyLu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75756605
_cell_length_b 5.75756605
_cell_length_c 5.75756605
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2DyLu
_chemical_formula_sum 'La2 Dy1 Lu1'
_cell_volume 134.95898073
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 6.10682100 6.10682100 6.10682100 1
La La2 1 2.03560700 2.03560700 2.03560700 1
Lu Lu3 1 4.07121400 4.07121400 4.07121400 1
[/CIF]
|
DyLa2Lu
|
Fm-3m
| 225 |
cubic
|
m-3m
| 7,570.39449 | false |
[CIF]
data_Na2WBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53415077
_cell_length_b 6.53415077
_cell_length_c 6.53415077
_cell_angle_alpha 140.77704162
_cell_angle_beta 140.77704162
_cell_angle_gamma 56.67535039
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2WBr
_chemical_formula_sum 'Na2 W1 Br1'
_cell_volume 110.64708068
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.75113358 1
Na Na1 1 -0.00000000 2.19312435 2.87556679 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 2.19312435 -0.00000000 2.87556679 1
[/CIF]
|
BrNa2W
|
I-4m2
| 119 |
tetragonal
|
-42m
| 4,648.184412 | false |
[CIF]
data_MnZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72504039
_cell_length_b 4.72504039
_cell_length_c 4.72504039
_cell_angle_alpha 148.10773788
_cell_angle_beta 133.58572908
_cell_angle_gamma 57.41962500
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnGa
_chemical_formula_sum 'Mn1 Zn1 Ga1'
_cell_volume 40.06616055
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07435075 1
Mn Mn1 1 0.00000000 0.00000000 5.50171291 1
Zn Zn2 1 -0.00000000 0.00000000 2.71226104 1
[/CIF]
|
GaMnZn
|
Imm2
| 44 |
orthorhombic
|
mm2
| 7,876.237083 | false |
[CIF]
data_NbFeAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12967596
_cell_length_b 5.12967596
_cell_length_c 4.78906339
_cell_angle_alpha 98.74579922
_cell_angle_beta 98.74579922
_cell_angle_gamma 31.58661549
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFeAg2
_chemical_formula_sum 'Nb1 Fe1 Ag2'
_cell_volume 65.17698960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 7.19536951 -0.00000000 1.15745201 1
Ag Ag1 1 1.91994079 0.00000000 3.57144418 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 4.55765515 -0.00000000 2.36444810 1
[/CIF]
|
Ag2FeNb
|
C2/m
| 12 |
monoclinic
|
2/m
| 9,286.194434 | false |
[CIF]
data_BeHg2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26503604
_cell_length_b 3.26503604
_cell_length_c 6.31734705
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeHg2Pd
_chemical_formula_sum 'Be1 Hg2 Pd1'
_cell_volume 67.34582770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 1.63251802 1.63251802 1.46660440 1
Hg Hg2 1 1.63251802 1.63251802 4.85074265 1
Pd Pd3 1 0.00000000 0.00000000 3.15867353 1
[/CIF]
|
BeHg2Pd
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 12,738.052821 | false |
[CIF]
data_Mn2V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91930312
_cell_length_b 3.91930312
_cell_length_c 5.44918355
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2V
_chemical_formula_sum 'Mn4 V2'
_cell_volume 72.49027971
_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
Mn Mn0 1 -0.00000000 2.26281071 2.92992704 1
Mn Mn1 1 -0.00000000 2.26281071 5.24384829 1
Mn Mn2 1 1.95965156 1.13140536 0.20533526 1
Mn Mn3 1 1.95965156 1.13140536 2.51925651 1
V V4 1 0.00000000 0.00000000 4.08688766 1
V V5 1 0.00000000 0.00000000 1.36229589 1
[/CIF]
|
Mn4V2
|
P6_3/mmc
| 194 |
hexagonal
|
6/mmm
| 7,367.716006 | false |
[CIF]
data_KYSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01907159
_cell_length_b 5.01907159
_cell_length_c 5.01907159
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYSi
_chemical_formula_sum 'K1 Y1 Si1'
_cell_volume 89.40363450
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 3.54901956 3.54901956 3.54901956 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Y Y2 1 1.77450978 1.77450978 1.77450978 1
[/CIF]
|
KSiY
|
F-43m
| 216 |
cubic
|
-43m
| 2,899.132269 | false |
[CIF]
data_NbZnCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32089158
_cell_length_b 4.32089158
_cell_length_c 4.32089158
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbZnCr2
_chemical_formula_sum 'Nb1 Zn1 Cr2'
_cell_volume 57.04336159
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.52766587 1.52766587 1.52766587 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
Nb Nb2 1 4.58299761 4.58299761 4.58299761 1
Zn Zn3 1 3.05533174 3.05533174 3.05533174 1
[/CIF]
|
Cr2NbZn
|
F-43m
| 216 |
cubic
|
-43m
| 7,634.960778 | false |
[CIF]
data_Ni2MoCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19004717
_cell_length_b 4.19004717
_cell_length_c 4.19004717
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2MoCl
_chemical_formula_sum 'Ni2 Mo1 Cl1'
_cell_volume 52.01657341
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mo Mo1 1 1.48140539 1.48140539 1.48140539 1
Ni Ni2 1 2.96281077 2.96281077 2.96281077 1
Ni Ni3 1 4.44421615 4.44421615 4.44421615 1
[/CIF]
|
ClMoNi2
|
F-43m
| 216 |
cubic
|
-43m
| 7,942.502948 | false |
[CIF]
data_Pt2RhAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81177916
_cell_length_b 2.81177916
_cell_length_c 8.06338541
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt2RhAu
_chemical_formula_sum 'Pt2 Rh1 Au1'
_cell_volume 63.74994788
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.03169271 1
Pt Pt1 1 1.40588958 1.40588958 6.17380861 1
Pt Pt2 1 1.40588958 1.40588958 1.88957680 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
AuPt2Rh
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 17,973.951827 | false |
[CIF]
data_Fe6NiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30251558
_cell_length_b 6.30251558
_cell_length_c 10.28608733
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.00588156
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe6NiAg
_chemical_formula_sum 'Fe24 Ni4 Ag4'
_cell_volume 383.92611213
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 3.61470944 2.52541490 5.14304366 1
Ag Ag1 1 3.61470944 -2.52541490 5.14304366 1
Ag Ag2 1 3.61470944 0.00000000 2.56698310 1
Ag Ag3 1 3.61470944 0.00000000 7.71910423 1
Fe Fe4 1 3.61470944 2.65763915 2.56000172 1
Fe Fe5 1 5.51756992 -1.22539091 3.82977456 1
Fe Fe6 1 1.71184896 1.22539091 3.82977456 1
Fe Fe7 1 3.61470944 -2.65763915 2.56000172 1
Fe Fe8 1 1.71184896 -1.22539091 3.82977456 1
Fe Fe9 1 5.51756992 1.22539091 3.82977456 1
Fe Fe10 1 3.61470944 0.00000000 0.00000000 1
Fe Fe11 1 1.74750580 1.31404990 1.24976167 1
Fe Fe12 1 1.74750580 -1.31404990 1.24976167 1
Fe Fe13 1 3.61470944 2.65763915 7.72608561 1
Fe Fe14 1 5.48191308 -1.31404990 9.03632566 1
Fe Fe15 1 1.74750580 1.31404990 9.03632566 1
Fe Fe16 1 3.61470944 -2.65763915 7.72608561 1
Fe Fe17 1 1.74750580 -1.31404990 9.03632566 1
Fe Fe18 1 5.48191308 1.31404990 9.03632566 1
Fe Fe19 1 3.61470944 0.00000000 5.14304366 1
Fe Fe20 1 1.71184896 1.22539091 6.45631277 1
Fe Fe21 1 1.71184896 -1.22539091 6.45631277 1
Fe Fe22 1 0.00000000 0.00000000 0.00000000 1
Fe Fe23 1 5.48191308 1.31404990 1.24976167 1
Fe Fe24 1 5.48191308 -1.31404990 1.24976167 1
Fe Fe25 1 0.00000000 0.00000000 5.14304366 1
Fe Fe26 1 5.51756992 1.22539091 6.45631277 1
Fe Fe27 1 5.51756992 -1.22539091 6.45631277 1
Ni Ni28 1 3.61470944 2.53758521 0.00000000 1
Ni Ni29 1 3.61470944 -2.53758521 0.00000000 1
Ni Ni30 1 0.00000000 0.00000000 2.59596908 1
Ni Ni31 1 0.00000000 0.00000000 7.69011825 1
[/CIF]
|
Ag4Fe24Ni4
|
Cmmm
| 65 |
orthorhombic
|
mmm
| 8,678.533109 | false |
[CIF]
data_BaSi2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04620136
_cell_length_b 6.04620136
_cell_length_c 6.04620136
_cell_angle_alpha 141.50470493
_cell_angle_beta 141.50470493
_cell_angle_gamma 55.57558538
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSi2B
_chemical_formula_sum 'Ba1 Si2 B1'
_cell_volume 84.99733304
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 0.00000000 1
Ba Ba1 1 0.00000000 0.00000000 5.34895537 1
Si Si2 1 -0.00000000 1.99314166 2.67447769 1
Si Si3 1 1.99314166 -0.00000000 2.67447769 1
[/CIF]
|
BBaSi2
|
I4/mmm
| 139 |
tetragonal
|
4/mmm
| 3,991.455544 | false |
[CIF]
data_Ho2BeCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02114467
_cell_length_b 5.02114467
_cell_length_c 5.02114467
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2BeCd
_chemical_formula_sum 'Ho2 Be1 Cd1'
_cell_volume 89.51446194
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 3.55048545 3.55048545 3.55048545 1
Ho Ho2 1 5.32572817 5.32572817 5.32572817 1
Ho Ho3 1 1.77524272 1.77524272 1.77524272 1
[/CIF]
|
BeCdHo2
|
Fm-3m
| 225 |
cubic
|
m-3m
| 8,371.545785 | false |
[CIF]
data_NaBP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99101640
_cell_length_b 2.99101640
_cell_length_c 6.44858021
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBP2
_chemical_formula_sum 'Na1 B1 P2'
_cell_volume 57.69015353
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.00000000 0.00000000 3.22429011 1
P P2 1 1.49550820 1.49550820 5.38273417 1
P P3 1 1.49550820 1.49550820 1.06584604 1
[/CIF]
|
BNaP2
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 2,755.995119 | false |
[CIF]
data_LaPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23698933
_cell_length_b 4.23698933
_cell_length_c 4.23698933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPd3
_chemical_formula_sum 'La1 Pd3'
_cell_volume 76.06276541
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.00000000 2.11849467 2.11849467 1
Pd Pd2 1 2.11849467 0.00000000 2.11849467 1
Pd Pd3 1 2.11849467 2.11849467 0.00000000 1
[/CIF]
|
LaPd3
|
Pm-3m
| 221 |
cubic
|
m-3m
| 10,002.287688 | false |
[CIF]
data_KLaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02868042
_cell_length_b 4.02868042
_cell_length_c 7.69593713
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLaNi
_chemical_formula_sum 'K1 La1 Ni1'
_cell_volume 108.17272718
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 7.16791011 1
La La1 1 2.01434021 1.16297986 3.40583575 1
Ni Ni2 1 0.00000000 2.32595973 4.81812840 1
[/CIF]
|
KLaNi
|
P3m1
| 156 |
trigonal
|
3m
| 3,633.49347 | false |
[CIF]
data_CdPBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39440683
_cell_length_b 3.39440683
_cell_length_c 8.65029205
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPBr2
_chemical_formula_sum 'Cd1 P1 Br2'
_cell_volume 99.66864534
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 1.69720341 1.69720341 2.55081274 1
Br Br1 1 1.69720341 1.69720341 6.09947931 1
Cd Cd2 1 0.00000000 0.00000000 4.32514602 1
P P3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Br2CdP
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 5,051.372217 | false |
[CIF]
data_MnAlP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12600930
_cell_length_b 3.77445621
_cell_length_c 4.38922042
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAlP2
_chemical_formula_sum 'Mn1 Al1 P2'
_cell_volume 51.78834684
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.00000000 1.88722810 2.19461021 1
P P2 1 1.56300465 1.88722810 0.00000000 1
P P3 1 1.56300465 0.00000000 2.19461021 1
[/CIF]
|
AlMnP2
|
Pmmm
| 47 |
orthorhombic
|
mmm
| 4,612.948031 | false |
[CIF]
data_YZr2Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54180854
_cell_length_b 5.54180854
_cell_length_c 5.62257390
_cell_angle_alpha 99.68585375
_cell_angle_beta 99.68585375
_cell_angle_gamma 33.67340055
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZr2Ti
_chemical_formula_sum 'Y1 Zr2 Ti1'
_cell_volume 94.25219997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 4.81008344 -0.00000000 2.76751323 1
Zr Zr2 1 1.99355642 -0.00000000 4.27717681 1
Zr Zr3 1 7.62661046 0.00000000 1.25784965 1
[/CIF]
|
TiYZr2
|
C2/m
| 12 |
monoclinic
|
2/m
| 5,624.045831 | false |
[CIF]
data_YVHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52817017
_cell_length_b 5.52817017
_cell_length_c 5.52817017
_cell_angle_alpha 132.97690170
_cell_angle_beta 132.97690170
_cell_angle_gamma 68.69042462
_symmetry_Int_Tables_number 1
_chemical_formula_structural YVHg2
_chemical_formula_sum 'Y1 V1 Hg2'
_cell_volume 88.79813951
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 -0.00000000 4.56435226 1
Hg Hg1 1 0.00000000 2.20537456 2.28217613 1
V V2 1 0.00000000 0.00000000 0.00000000 1
Y Y3 1 2.20537456 -0.00000000 2.28217613 1
[/CIF]
|
Hg2VY
|
I-4m2
| 119 |
tetragonal
|
-42m
| 10,117.295877 | false |
[CIF]
data_ReB2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28575844
_cell_length_b 6.28575844
_cell_length_c 6.28575844
_cell_angle_alpha 27.77784658
_cell_angle_beta 27.77784658
_cell_angle_gamma 27.77784658
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReB2Au
_chemical_formula_sum 'Re1 B2 Au1'
_cell_volume 47.62928851
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 9.05921915 1
B B1 1 0.00000000 0.00000000 13.46569473 1
B B2 1 -0.00000000 0.00000000 4.65274357 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
AuB2Re
|
R-3m
| 166 |
trigonal
|
-3m
| 14,112.720903 | false |
[CIF]
data_InIrCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89015450
_cell_length_b 5.89015450
_cell_length_c 5.89015450
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InIrCl4
_chemical_formula_sum 'In1 Ir1 Cl4'
_cell_volume 144.49907338
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.13000786 3.13000786 5.19992852 1
Cl Cl1 1 3.13000786 5.19992852 3.13000786 1
Cl Cl2 1 5.19992852 3.13000786 3.13000786 1
Cl Cl3 1 5.19992852 5.19992852 5.19992852 1
In In4 1 0.00000000 0.00000000 0.00000000 1
Ir Ir5 1 2.08248409 2.08248409 2.08248409 1
[/CIF]
|
Cl4InIr
|
F-43m
| 216 |
cubic
|
-43m
| 5,158.012166 | false |
[CIF]
data_KNaTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87592684
_cell_length_b 5.87592684
_cell_length_c 5.87592684
_cell_angle_alpha 134.07188116
_cell_angle_beta 134.07188116
_cell_angle_gamma 66.97575803
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaTe
_chemical_formula_sum 'K1 Na1 Te1'
_cell_volume 103.02149176
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11482431 1
Na Na1 1 -0.00000000 0.00000000 3.13979865 1
Te Te2 1 0.00000000 0.00000000 6.54645316 1
[/CIF]
|
KNaTe
|
I4mm
| 107 |
tetragonal
|
4mm
| 3,057.463488 | false |
[CIF]
data_SrYZrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16169212
_cell_length_b 5.16169212
_cell_length_c 5.16169212
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrYZrRu
_chemical_formula_sum 'Sr1 Y1 Zr1 Ru1'
_cell_volume 97.24365900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.82493375 1.82493375 1.82493375 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Y Y2 1 5.47480125 5.47480125 5.47480125 1
Zr Zr3 1 3.64986750 3.64986750 3.64986750 1
[/CIF]
|
RuSrYZr
|
F-43m
| 216 |
cubic
|
-43m
| 6,297.991826 | false |
[CIF]
data_Zn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30691835
_cell_length_b 5.30691835
_cell_length_c 6.63795092
_cell_angle_alpha 102.74552704
_cell_angle_beta 102.74552704
_cell_angle_gamma 31.25434430
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Ag
_chemical_formula_sum 'Zn4 Ag2'
_cell_volume 94.41574276
_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 8.67343844 -0.00000000 6.40954990 1
Ag Ag1 1 6.33232607 -0.00000000 2.20460390 1
Zn Zn2 1 3.55911593 -0.00000000 1.80286686 1
Zn Zn3 1 -0.37033627 -0.00000000 3.94882474 1
Zn Zn4 1 2.39632395 -0.00000000 4.30876734 1
Zn Zn5 1 5.94790629 -0.00000000 6.09415199 1
[/CIF]
|
Ag2Zn4
|
Cm
| 8 |
monoclinic
|
m
| 8,393.758009 | false |
[CIF]
data_CaGe2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03724803
_cell_length_b 6.03724803
_cell_length_c 3.99809610
_cell_angle_alpha 109.33107958
_cell_angle_beta 109.33107958
_cell_angle_gamma 122.73117986
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGe2As
_chemical_formula_sum 'Ca1 Ge2 As1'
_cell_volume 88.63940258
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.89316433 -0.00000000 0.00000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Ge Ge2 1 1.44658217 2.64943220 0.00000000 1
Ge Ge3 1 1.44658217 -2.64943220 0.00000000 1
[/CIF]
|
AsCaGe2
|
C2/m
| 12 |
monoclinic
|
2/m
| 4,875.985527 | false |
[CIF]
data_ScNb2V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71651280
_cell_length_b 4.69157947
_cell_length_c 5.66806506
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNb2V
_chemical_formula_sum 'Sc1 Nb2 V1'
_cell_volume 72.23799102
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 5.63769234 1
Nb Nb1 1 1.35825640 2.34578973 1.36720015 1
Sc Sc2 1 0.00000000 0.00000000 2.87660962 1
V V3 1 1.35825640 2.34578973 4.28866054 1
[/CIF]
|
Nb2ScV
|
Pmm2
| 25 |
orthorhombic
|
mm2
| 6,475.688754 | false |
[CIF]
data_URePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66329568
_cell_length_b 4.66329568
_cell_length_c 4.66329568
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural URePt2
_chemical_formula_sum 'U1 Re1 Pt2'
_cell_volume 71.70738124
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 4.94617200 4.94617200 4.94617200 1
Pt Pt1 1 1.64872400 1.64872400 1.64872400 1
Re Re2 1 0.00000000 0.00000000 0.00000000 1
U U3 1 3.29744800 3.29744800 3.29744800 1
[/CIF]
|
Pt2ReU
|
Fm-3m
| 225 |
cubic
|
m-3m
| 18,859.278992 | false |
[CIF]
data_LiYTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56956304
_cell_length_b 4.56956304
_cell_length_c 4.56956304
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYTc2
_chemical_formula_sum 'Li1 Y1 Tc2'
_cell_volume 67.46973747
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tc Tc1 1 3.23116901 3.23116901 3.23116901 1
Tc Tc2 1 4.84675352 4.84675352 4.84675352 1
Y Y3 1 1.61558450 1.61558450 1.61558450 1
[/CIF]
|
LiTc2Y
|
F-43m
| 216 |
cubic
|
-43m
| 7,227.427809 | false |
[CIF]
data_MnCu2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.62864300
_cell_length_b 3.59863883
_cell_length_c 5.20602232
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCu2Rh
_chemical_formula_sum 'Mn1 Cu2 Rh1'
_cell_volume 49.24655967
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08143541 1
Cu Cu1 1 1.31432150 1.79931942 1.25183305 1
Mn Mn2 1 0.00000000 0.00000000 2.68311659 1
Rh Rh3 1 1.31432150 1.79931942 3.79264838 1
[/CIF]
|
Cu2MnRh
|
Pmm2
| 25 |
orthorhombic
|
mm2
| 9,607.727321 | false |
[CIF]
data_KY2Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60506439
_cell_length_b 5.60506439
_cell_length_c 5.60506439
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KY2Cr
_chemical_formula_sum 'K1 Y2 Cr1'
_cell_volume 124.51647589
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.98168952 1.98168952 1.98168952 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Y Y2 1 5.94506856 5.94506856 5.94506856 1
Y Y3 1 3.96337904 3.96337904 3.96337904 1
[/CIF]
|
CrKY2
|
F-43m
| 216 |
cubic
|
-43m
| 3,586.104418 | false |
[CIF]
data_TeRu2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11527193
_cell_length_b 4.11527193
_cell_length_c 3.77892868
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeRu2Pt
_chemical_formula_sum 'Te1 Ru2 Pt1'
_cell_volume 63.99790706
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.05763596 2.05763596 0.00000000 1
Ru Ru1 1 2.05763596 0.00000000 1.88946434 1
Ru Ru2 1 0.00000000 2.05763596 1.88946434 1
Te Te3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
PtRu2Te
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 13,617.48837 | false |
[CIF]
data_CrTcGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35840149
_cell_length_b 4.35840149
_cell_length_c 4.35840149
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrTcGe2
_chemical_formula_sum 'Cr1 Tc1 Ge2'
_cell_volume 58.54188548
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.08185525 3.08185525 3.08185525 1
Ge Ge2 1 4.62278288 4.62278288 4.62278288 1
Tc Tc3 1 1.54092763 1.54092763 1.54092763 1
[/CIF]
|
CrGe2Tc
|
F-43m
| 216 |
cubic
|
-43m
| 8,401.203274 | false |
[CIF]
data_VCrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.39607898
_cell_length_b 9.39607898
_cell_length_c 9.39607898
_cell_angle_alpha 17.03331373
_cell_angle_beta 17.03331373
_cell_angle_gamma 17.03331373
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrAu2
_chemical_formula_sum 'V1 Cr1 Au2'
_cell_volume 62.09803166
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12970415 1
Au Au1 1 0.00000000 0.00000000 6.79374464 1
Cr Cr2 1 0.00000000 0.00000000 13.80411991 1
V V3 1 -0.00000000 0.00000000 20.93195560 1
[/CIF]
|
Au2CrV
|
R3m
| 160 |
trigonal
|
3m
| 13,286.625181 | false |
[CIF]
data_AgGeOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45087347
_cell_length_b 5.45087347
_cell_length_c 2.76606850
_cell_angle_alpha 104.21826650
_cell_angle_beta 104.21826650
_cell_angle_gamma 119.38344502
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgGeOs2
_chemical_formula_sum 'Ag1 Ge1 Os2'
_cell_volume 62.55855290
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.75079612 -0.00000000 0.00000000 1
Ge Ge1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 0.70226942 2.35293127 1.20817282 1
Os Os3 1 0.70226942 -2.35293127 1.20817282 1
[/CIF]
|
AgGeOs2
|
C2/m
| 12 |
monoclinic
|
2/m
| 14,890.203947 | false |
[CIF]
data_Ru2BrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27372445
_cell_length_b 4.27372445
_cell_length_c 3.43715309
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru2BrCl
_chemical_formula_sum 'Ru2 Br1 Cl1'
_cell_volume 62.77864110
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.13686222 2.13686222 0.00000000 1
Cl Cl1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.00000000 2.13686222 1.71857654 1
Ru Ru3 1 2.13686222 0.00000000 1.71857654 1
[/CIF]
|
BrClRu2
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 8,398.018223 | false |
[CIF]
data_Na2AlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38666468
_cell_length_b 6.38666468
_cell_length_c 6.38666468
_cell_angle_alpha 154.86146898
_cell_angle_beta 128.64107346
_cell_angle_gamma 58.01325865
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2AlFe
_chemical_formula_sum 'Na2 Al1 Fe1'
_cell_volume 85.94029039
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.99946608 1
Fe Fe1 1 -0.00000000 2.76757224 2.44525229 1
Na Na2 1 0.00000000 -0.00000000 10.83789161 1
Na Na3 1 1.38986412 -0.00000000 3.05956802 1
[/CIF]
|
AlFeNa2
|
Imm2
| 44 |
orthorhombic
|
mm2
| 2,488.792185 | false |
[CIF]
data_LaHfTlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21679569
_cell_length_b 5.21679569
_cell_length_c 5.21679569
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHfTlAg
_chemical_formula_sum 'La1 Hf1 Tl1 Ag1'
_cell_volume 100.39139473
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 3.68883161 3.68883161 3.68883161 1
La La2 1 1.84441580 1.84441580 1.84441581 1
Tl Tl3 1 5.53324742 5.53324742 5.53324742 1
[/CIF]
|
AgHfLaTl
|
F-43m
| 216 |
cubic
|
-43m
| 10,414.771053 | false |
[CIF]
data_ZnBi2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46018680
_cell_length_b 3.46018680
_cell_length_c 8.48613874
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 100.59238036
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnBi2Au
_chemical_formula_sum 'Zn1 Bi2 Au1'
_cell_volume 99.87228273
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.24306937 1
Bi Bi1 1 2.21043299 0.00000000 6.30500429 1
Bi Bi2 1 2.21043299 0.00000000 2.18113445 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
AuBi2Zn
|
Cmmm
| 65 |
orthorhombic
|
mmm
| 11,311.216012 | false |
[CIF]
data_AlCrRe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12864369
_cell_length_b 5.12864369
_cell_length_c 5.12864369
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCrRe4
_chemical_formula_sum 'Al1 Cr1 Re4'
_cell_volume 95.38774560
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.81324937 1.81324937 1.81324937 1
Re Re2 1 2.71655230 2.71655230 4.53644516 1
Re Re3 1 2.71655230 4.53644516 2.71655230 1
Re Re4 1 4.53644516 2.71655230 2.71655230 1
Re Re5 1 4.53644516 4.53644516 4.53644516 1
[/CIF]
|
AlCrRe4
|
F-43m
| 216 |
cubic
|
-43m
| 14,341.060663 | false |
[CIF]
data_VBr2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88113641
_cell_length_b 3.76245556
_cell_length_c 5.97531874
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.73726798
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBr2Cl
_chemical_formula_sum 'V1 Br2 Cl1'
_cell_volume 101.93388197
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.49781706 1.88122778 1.66482062 1
Br Br1 1 0.17035389 1.88122778 3.88560440 1
Cl Cl2 1 0.00000000 0.00000000 0.00000000 1
V V3 1 2.44056820 0.00000000 0.00000000 1
[/CIF]
|
Br2ClV
|
P2/m
| 10 |
monoclinic
|
2/m
| 4,010.725988 | false |
[CIF]
data_SrTiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51695270
_cell_length_b 3.51695270
_cell_length_c 7.12302271
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTiPd2
_chemical_formula_sum 'Sr1 Ti1 Pd2'
_cell_volume 88.10435658
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.75847635 1.75847635 6.93843349 1
Pd Pd1 1 0.00000000 0.00000000 1.41724689 1
Sr Sr2 1 1.75847635 1.75847635 3.37594258 1
Ti Ti3 1 0.00000000 0.00000000 6.07593381 1
[/CIF]
|
Pd2SrTi
|
P4mm
| 99 |
tetragonal
|
4mm
| 6,565.062318 | false |
[CIF]
data_Mn2BeSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81631869
_cell_length_b 3.81631869
_cell_length_c 3.79226073
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2BeSn
_chemical_formula_sum 'Mn2 Be1 Sn1'
_cell_volume 55.23157875
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.00000000 1.90815935 1.89613037 1
Mn Mn2 1 1.90815935 0.00000000 1.89613037 1
Sn Sn3 1 1.90815935 1.90815935 0.00000000 1
[/CIF]
|
BeMn2Sn
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 7,143.399153 | false |
[CIF]
data_Be2OsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99354509
_cell_length_b 3.99354509
_cell_length_c 2.74422672
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2OsRh
_chemical_formula_sum 'Be2 Os1 Rh1'
_cell_volume 43.76603197
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.99677255 1.37211336 1
Be Be1 1 1.99677255 0.00000000 1.37211336 1
Os Os2 1 1.99677255 1.99677255 0.00000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Be2OsRh
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 11,805.802054 | false |
[CIF]
data_MgPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03626133
_cell_length_b 5.03626133
_cell_length_c 5.03626133
_cell_angle_alpha 105.54834124
_cell_angle_beta 105.54834124
_cell_angle_gamma 117.63888579
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPt2
_chemical_formula_sum 'Mg2 Pt4'
_cell_volume 96.81538380
_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
Mg Mg0 1 0.00000000 0.00000000 1.30372870 1
Mg Mg1 1 0.00000000 -0.00000000 3.91118611 1
Pt Pt2 1 2.11597969 0.93074757 0.00000000 1
Pt Pt3 1 2.11597969 -0.93074757 2.60745741 1
Pt Pt4 1 0.93074757 3.97747483 0.00000000 1
Pt Pt5 1 0.93074757 2.11597969 2.60745741 1
[/CIF]
|
Mg2Pt4
|
I4/mcm
| 140 |
tetragonal
|
4/mmm
| 14,217.753037 | false |
[CIF]
data_CsPm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86032584
_cell_length_b 3.86032584
_cell_length_c 7.56958300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPm
_chemical_formula_sum 'Cs1 Pm1'
_cell_volume 97.69009093
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Pm Pm1 1 1.93016292 1.11438008 3.78479150 1
[/CIF]
|
CsPm
|
P-6m2
| 187 |
hexagonal
|
-6m2
| 4,723.876668 | false |
[CIF]
data_ScTc2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17029652
_cell_length_b 3.17029652
_cell_length_c 6.40058377
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTc2Se
_chemical_formula_sum 'Sc1 Tc2 Se1'
_cell_volume 64.33085950
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 0.00000000 0.00000000 3.20029189 1
Tc Tc2 1 1.58514826 1.58514826 4.66443739 1
Tc Tc3 1 1.58514826 1.58514826 1.73614638 1
[/CIF]
|
ScSeTc2
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 8,304.605831 | false |
[CIF]
data_Be2VSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08883663
_cell_length_b 3.43865650
_cell_length_c 4.81728383
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.72631527
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2VSe
_chemical_formula_sum 'Be2 V1 Se1'
_cell_volume 51.05835803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.54581854 1.71932825 0.97372622 1
Be Be1 1 1.22993976 1.71932825 3.83337327 1
Se Se2 1 1.38787915 0.00000000 2.40354974 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Be2SeV
|
P2/m
| 10 |
monoclinic
|
2/m
| 4,810.900421 | false |
[CIF]
data_OsIN5Cl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43434018
_cell_length_b 6.43434018
_cell_length_c 6.43434018
_cell_angle_alpha 121.59510363
_cell_angle_beta 121.59510363
_cell_angle_gamma 87.25871287
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsIN5Cl2O
_chemical_formula_sum 'Os1 I1 N5 Cl2 O1'
_cell_volume 183.59375413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32720285 1
I I1 1 0.00000000 -0.00000000 6.87887913 1
N N2 1 0.00000000 -0.00000000 2.19419092 1
N N3 1 -1.78003991 1.78003991 4.71686545 1
N N4 1 1.78003991 -1.78003991 4.71686545 1
N N5 1 1.35925509 1.35925509 0.05957145 1
N N6 1 1.78003991 1.78003991 4.71686545 1
Cl Cl7 1 0.00000000 3.13929500 2.49820045 1
Cl Cl8 1 3.13929500 -0.00000000 2.49820045 1
O O9 1 -0.00000000 0.00000000 3.34775607 1
[/CIF]
|
Cl2IN5OOs
|
I4mm
| 107 |
tetragonal
|
4mm
| 4,287.822072 | false |
[CIF]
data_Ti2MnCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16517598
_cell_length_b 4.16517598
_cell_length_c 2.98941808
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2MnCo
_chemical_formula_sum 'Ti2 Mn1 Co1'
_cell_volume 51.86249037
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 2.08258799 2.08258799 0.00000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 0.00000000 2.08258799 1.49470904 1
Ti Ti3 1 2.08258799 0.00000000 1.49470904 1
[/CIF]
|
CoMnTi2
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 6,711.164217 | false |
[CIF]
data_CaYSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84095025
_cell_length_b 6.35960292
_cell_length_c 4.00823580
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYSb2
_chemical_formula_sum 'Ca1 Y1 Sb2'
_cell_volume 123.39963716
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.53562784 1
Sb Sb1 1 0.00000000 3.17980146 3.48147858 1
Sb Sb2 1 2.42047513 0.00000000 1.52820106 1
Y Y3 1 2.42047513 3.17980146 1.47528201 1
[/CIF]
|
CaSb2Y
|
Pmm2
| 25 |
orthorhombic
|
mm2
| 5,012.636016 | false |
[CIF]
data_Bi2PtW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91957691
_cell_length_b 4.91957691
_cell_length_c 5.64731239
_cell_angle_alpha 100.44763516
_cell_angle_beta 100.44763516
_cell_angle_gamma 39.96111298
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2PtW
_chemical_formula_sum 'Bi2 Pt1 W1'
_cell_volume 86.13399070
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.60371806 0.00000000 1.32983597 1
Bi Bi1 1 1.55355027 0.00000000 4.21135458 1
Pt Pt2 1 4.07863416 -0.00000000 2.77059528 1
W W3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
|
Bi2PtW
|
C2/m
| 12 |
monoclinic
|
2/m
| 15,362.789199 | false |
[CIF]
data_Y2BiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56442733
_cell_length_b 5.56442733
_cell_length_c 3.28268711
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.31984729
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2BiW
_chemical_formula_sum 'Y2 Bi1 W1'
_cell_volume 98.48336799
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.41355130 -0.00000000 0.00000000 1
W W1 1 0.00000000 0.00000000 0.00000000 1
Y Y2 1 1.70677565 2.19718678 1.64134355 1
Y Y3 1 1.70677565 -2.19718678 1.64134355 1
[/CIF]
|
BiWY2
|
Cmmm
| 65 |
orthorhombic
|
mmm
| 9,621.491568 | false |
[CIF]
data_KIn2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69592345
_cell_length_b 4.69592345
_cell_length_c 5.18237389
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KIn2Se
_chemical_formula_sum 'K1 In2 Se1'
_cell_volume 114.28013903
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 2.34796173 0.00000000 2.59118695 1
In In1 1 0.00000000 2.34796173 2.59118695 1
K K2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 2.34796173 2.34796173 0.00000000 1
[/CIF]
|
In2KSe
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 5,052.218826 | false |
[CIF]
data_K2HfPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58749892
_cell_length_b 3.58749892
_cell_length_c 10.72577861
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HfPt
_chemical_formula_sum 'K2 Hf1 Pt1'
_cell_volume 138.04236350
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 7.04889911 1
K K1 1 1.79374946 1.79374946 10.11787880 1
K K2 1 0.00000000 0.00000000 3.53577341 1
Pt Pt3 1 1.79374946 1.79374946 6.11189531 1
[/CIF]
|
HfK2Pt
|
P4mm
| 99 |
tetragonal
|
4mm
| 5,434.438468 | false |
[CIF]
data_Ti2CrP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20749385
_cell_length_b 3.20749385
_cell_length_c 5.40305609
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CrP
_chemical_formula_sum 'Ti2 Cr1 P1'
_cell_volume 55.58673181
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.70152804 1
P P1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 1.60374693 1.60374693 1.32813311 1
Ti Ti3 1 1.60374693 1.60374693 4.07492298 1
[/CIF]
|
CrPTi2
|
P4/mmm
| 123 |
tetragonal
|
4/mmm
| 5,338.409626 | false |
[CIF]
data_AgSe2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12640689
_cell_length_b 5.12640689
_cell_length_c 4.20140677
_cell_angle_alpha 106.09629366
_cell_angle_beta 106.09629366
_cell_angle_gamma 111.88208977
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSe2Br
_chemical_formula_sum 'Ag1 Se2 Br1'
_cell_volume 89.02210213
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.87102190 0.00000000 0.00000000 1
Br Br1 1 -0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.39555061 2.12351600 1.82522251 1
Se Se3 1 0.39555061 -2.12351600 1.82522251 1
[/CIF]
|
AgBrSe2
|
C2/m
| 12 |
monoclinic
|
2/m
| 6,448.234645 | false |
[CIF]
data_AlZn2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33419187
_cell_length_b 5.33419187
_cell_length_c 5.33419187
_cell_angle_alpha 131.73391712
_cell_angle_beta 131.73391712
_cell_angle_gamma 70.64960190
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlZn2Pb
_chemical_formula_sum 'Al1 Zn2 Pb1'
_cell_volume 82.80157073
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.00000000 0.00000000 4.35209985 1
Zn Zn2 1 0.00000000 2.18092066 2.17604993 1
Zn Zn3 1 2.18092066 -0.00000000 2.17604993 1
[/CIF]
|
AlPbZn2
|
I4/mmm
| 139 |
tetragonal
|
4/mmm
| 7,318.697901 | false |
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