# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75485124
_cell_length_b   8.72450489
_cell_length_c   47.20801684
_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   'Ti16 Al16'
_cell_volume   1134.63114245
_cell_formula_units_Z   16
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_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  1.001347  0.719692  0.298783  1
  Ti  Ti2  1  1.001347  0.167852  0.325936  1
  Ti  Ti3  1  0.001347  0.615421  0.352834  1
  Ti  Ti4  1  1.001347  0.068840  0.381536  1
  Ti  Ti5  1  1.001347  0.517563  0.409094  1
  Ti  Ti6  1  1.001347  0.967107  0.436903  1
  Ti  Ti7  1  0.001347  0.417613  0.464888  1
  Ti  Ti8  1  1.001347  0.867300  0.492667  1
  Ti  Ti9  1  1.001347  0.317073  0.520511  1
  Ti  Ti10  1  1.001347  0.767053  0.548341  1
  Ti  Ti11  1  1.001347  0.217368  0.576327  1
  Ti  Ti12  1  0.001347  0.666378  0.603938  1
  Ti  Ti13  1  1.001347  0.116659  0.631920  1
  Ti  Ti14  1  1.001347  0.568289  0.660107  1
  Ti  Ti15  1  1.001347  0.017165  0.686868  1
  Ti  Ti16  1  1.001347  0.470997  0.713999  1
  Al  Al17  1  0.501347  0.442355  0.311199  1
  Al  Al18  1  0.501347  0.991497  0.286495  1
  Al  Al19  1  0.501347  0.342938  0.367440  1
  Al  Al20  1  0.501347  0.892775  0.340495  1
  Al  Al21  1  0.501347  0.242848  0.423232  1
  Al  Al22  1  0.501347  0.791778  0.395013  1
  Al  Al23  1  0.501347  0.142205  0.478729  1
  Al  Al24  1  0.501347  0.692416  0.450859  1
  Al  Al25  1  0.501347  0.042255  0.534487  1
  Al  Al26  1  0.501347  0.592285  0.506606  1
  Al  Al27  1  0.501347  0.941969  0.590076  1
  Al  Al28  1  0.501347  0.491857  0.562254  1
  Al  Al29  1  0.501347  0.841324  0.645432  1
  Al  Al30  1  0.501347  0.392234  0.618257  1
  Al  Al31  1  0.501347  0.744081  0.701276  1
  Al  Al32  1  0.501347  0.291171  0.673765  1
