# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75097114
_cell_length_b   11.70297477
_cell_length_c   46.92650182
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti22 Al22'
_cell_volume   1510.77741477
_cell_formula_units_Z   22
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_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  1.002054  0.604736  0.287085  1
  Ti  Ti2  1  0.002054  0.021577  0.307403  1
  Ti  Ti3  1  1.002054  0.439351  0.327962  1
  Ti  Ti4  1  0.002054  0.856529  0.348197  1
  Ti  Ti5  1  1.002054  0.273060  0.369080  1
  Ti  Ti6  1  1.002054  0.690554  0.390660  1
  Ti  Ti7  1  1.002054  0.107626  0.411285  1
  Ti  Ti8  1  0.002054  0.524633  0.432283  1
  Ti  Ti9  1  1.002054  0.941706  0.452927  1
  Ti  Ti10  1  1.002054  0.358812  0.473767  1
  Ti  Ti11  1  1.002054  0.775908  0.494850  1
  Ti  Ti12  1  1.002054  0.193040  0.515469  1
  Ti  Ti13  1  0.002054  0.610204  0.536735  1
  Ti  Ti14  1  0.002054  0.027208  0.557364  1
  Ti  Ti15  1  1.002054  0.444458  0.578258  1
  Ti  Ti16  1  0.002054  0.861197  0.599076  1
  Ti  Ti17  1  0.002054  0.278443  0.619477  1
  Ti  Ti18  1  1.002054  0.695856  0.641514  1
  Ti  Ti19  1  0.002054  0.112326  0.661994  1
  Ti  Ti20  1  0.002054  0.529810  0.683145  1
  Ti  Ti21  1  1.002054  0.948062  0.702737  1
  Ti  Ti22  1  1.002054  0.366682  0.722577  1
  Al  Al23  1  0.502054  0.402429  0.277500  1
  Al  Al24  1  0.502054  0.814516  0.296619  1
  Al  Al25  1  0.502054  0.231111  0.317297  1
  Al  Al26  1  0.502054  0.647794  0.338809  1
  Al  Al27  1  0.502054  0.064545  0.359330  1
  Al  Al28  1  0.502054  0.481606  0.380126  1
  Al  Al29  1  0.502054  0.898971  0.400656  1
  Al  Al30  1  0.502054  0.316113  0.421476  1
  Al  Al31  1  0.502054  0.733204  0.442726  1
  Al  Al32  1  0.502054  0.150303  0.463364  1
  Al  Al33  1  0.502054  0.567328  0.484487  1
  Al  Al34  1  0.502054  0.984465  0.505149  1
  Al  Al35  1  0.502054  0.401691  0.526011  1
  Al  Al36  1  0.502054  0.818638  0.546987  1
  Al  Al37  1  0.502054  0.235813  0.567526  1
  Al  Al38  1  0.502054  0.652787  0.589071  1
  Al  Al39  1  0.502054  0.069908  0.609592  1
  Al  Al40  1  0.502054  0.487492  0.630551  1
  Al  Al41  1  0.502054  0.904154  0.651000  1
  Al  Al42  1  0.502054  0.320976  0.671127  1
  Al  Al43  1  0.502054  0.737357  0.693283  1
  Al  Al44  1  0.502054  0.155713  0.713486  1
