# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99629680
_cell_length_b   14.17846754
_cell_length_c   49.42324582
_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   'Ti28 Al56'
_cell_volume   2800.38854749
_cell_formula_units_Z   28
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_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  Ti1  1  0.003307  0.684029  0.281878  1
  Ti  Ti2  1  0.003307  0.493054  0.292271  1
  Ti  Ti3  1  0.003307  0.106306  0.314214  1
  Ti  Ti4  1  0.003307  0.916216  0.325933  1
  Ti  Ti5  1  0.003307  0.530678  0.347971  1
  Ti  Ti6  1  0.003307  0.338305  0.358881  1
  Ti  Ti7  1  0.003307  0.953324  0.381434  1
  Ti  Ti8  1  1.003307  0.761776  0.392684  1
  Ti  Ti9  1  0.003307  0.376150  0.414758  1
  Ti  Ti10  1  0.003307  0.184577  0.425734  1
  Ti  Ti11  1  1.003307  0.799204  0.448292  1
  Ti  Ti12  1  1.003307  0.607478  0.459318  1
  Ti  Ti13  1  0.003307  0.222135  0.481594  1
  Ti  Ti14  1  0.003307  0.030580  0.492672  1
  Ti  Ti15  1  1.003307  0.645068  0.515123  1
  Ti  Ti16  1  0.003307  0.453472  0.526100  1
  Ti  Ti17  1  1.003307  0.068111  0.548399  1
  Ti  Ti18  1  1.003307  0.876303  0.559480  1
  Ti  Ti19  1  0.003307  0.491014  0.581900  1
  Ti  Ti20  1  0.003307  0.299417  0.592937  1
  Ti  Ti21  1  1.003307  0.913580  0.615028  1
  Ti  Ti22  1  1.003307  0.722728  0.626578  1
  Ti  Ti23  1  0.003307  0.337052  0.648936  1
  Ti  Ti24  1  0.003307  0.145826  0.659636  1
  Ti  Ti25  1  0.003307  0.760492  0.682843  1
  Ti  Ti26  1  0.003307  0.568280  0.693002  1
  Ti  Ti27  1  0.003307  0.180707  0.714759  1
  Ti  Ti28  1  0.003307  0.993255  0.724982  1
  Al  Al29  1  1.003307  0.299176  0.303408  1
  Al  Al30  1  0.503307  0.378148  0.272993  1
  Al  Al31  1  0.503307  0.415432  0.326014  1
  Al  Al32  1  0.503307  0.607537  0.314620  1
  Al  Al33  1  1.003307  0.875917  0.272702  1
  Al  Al34  1  0.503307  0.800029  0.303511  1
  Al  Al35  1  0.503307  0.992431  0.292318  1
  Al  Al36  1  0.503307  0.184428  0.283246  1
  Al  Al37  1  0.003307  0.145683  0.369963  1
  Al  Al38  1  0.503307  0.222496  0.336890  1
  Al  Al39  1  0.503307  0.261055  0.392285  1
  Al  Al40  1  0.503307  0.453691  0.381431  1
  Al  Al41  1  1.003307  0.723706  0.337266  1
  Al  Al42  1  0.503307  0.646077  0.370309  1
  Al  Al43  1  0.503307  0.838198  0.359075  1
  Al  Al44  1  0.503307  0.031158  0.348041  1
  Al  Al45  1  1.003307  0.991952  0.437056  1
  Al  Al46  1  0.503307  0.068996  0.403582  1
  Al  Al47  1  0.503307  0.107074  0.459151  1
  Al  Al48  1  0.503307  0.299628  0.448235  1
  Al  Al49  1  0.003307  0.568886  0.403654  1
  Al  Al50  1  0.503307  0.491799  0.437040  1
  Al  Al51  1  0.503307  0.683981  0.425890  1
  Al  Al52  1  0.503307  0.876977  0.414970  1
  Al  Al53  1  1.003307  0.837797  0.503884  1
  Al  Al54  1  0.503307  0.914887  0.470485  1
  Al  Al55  1  0.503307  0.952911  0.526003  1
  Al  Al56  1  0.503307  0.145717  0.515085  1
  Al  Al57  1  0.003307  0.414788  0.470431  1
  Al  Al58  1  0.503307  0.337815  0.503842  1
  Al  Al59  1  0.503307  0.529968  0.492643  1
  Al  Al60  1  0.503307  0.722618  0.481762  1
  Al  Al61  1  0.003307  0.683742  0.570832  1
  Al  Al62  1  0.503307  0.760672  0.537313  1
  Al  Al63  1  0.503307  0.798495  0.592870  1
  Al  Al64  1  0.503307  0.991523  0.581820  1
  Al  Al65  1  0.003307  0.260806  0.537265  1
  Al  Al66  1  0.503307  0.183765  0.570682  1
  Al  Al67  1  0.503307  0.375904  0.559444  1
  Al  Al68  1  0.503307  0.568570  0.548584  1
  Al  Al69  1  0.003307  0.529794  0.637497  1
  Al  Al70  1  0.503307  0.606822  0.604187  1
  Al  Al71  1  0.503307  0.645337  0.659668  1
  Al  Al72  1  0.503307  0.837523  0.648992  1
  Al  Al73  1  0.003307  0.106647  0.604027  1
  Al  Al74  1  0.503307  0.029768  0.637217  1
  Al  Al75  1  0.503307  0.222253  0.626316  1
  Al  Al76  1  0.503307  0.414394  0.615366  1
  Al  Al77  1  0.003307  0.374874  0.704219  1
  Al  Al78  1  0.503307  0.453037  0.670371  1
  Al  Al79  1  0.503307  0.490546  0.723389  1
  Al  Al80  1  0.503307  0.681490  0.714509  1
  Al  Al81  1  0.003307  0.951775  0.670201  1
  Al  Al82  1  0.503307  0.873965  0.705369  1
  Al  Al83  1  0.503307  0.067261  0.692225  1
  Al  Al84  1  0.503307  0.261500  0.682514  1
