# generated using pymatgen
data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96714803
_cell_length_b   3.96714803
_cell_length_c   71.21843887
_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   'Ti8 Al16'
_cell_volume   1120.85455725
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti1  1  0.501939  0.001939  0.611320  1
  Ti  Ti2  1  0.501939  0.501939  0.527596  1
  Ti  Ti3  1  0.501939  0.001939  0.555493  1
  Ti  Ti4  1  0.001939  0.001939  0.638883  1
  Ti  Ti5  1  0.001939  0.501939  0.443909  1
  Ti  Ti6  1  0.001939  0.001939  0.360519  1
  Ti  Ti7  1  0.001939  0.501939  0.388083  1
  Ti  Ti8  1  0.501939  0.501939  0.471807  1
  Al  Al9  1  0.001939  0.001939  0.527547  1
  Al  Al10  1  0.001939  0.001939  0.583481  1
  Al  Al11  1  0.501939  0.501939  0.583299  1
  Al  Al12  1  0.001939  0.501939  0.555541  1
  Al  Al13  1  0.001939  0.501939  0.611119  1
  Al  Al14  1  0.001939  0.501939  0.499612  1
  Al  Al15  1  0.501939  0.001939  0.499790  1
  Al  Al16  1  0.501939  0.501939  0.639198  1
  Al  Al17  1  0.501939  0.501939  0.360204  1
  Al  Al18  1  0.501939  0.501939  0.416103  1
  Al  Al19  1  0.001939  0.001939  0.415921  1
  Al  Al20  1  0.501939  0.001939  0.388284  1
  Al  Al21  1  0.501939  0.001939  0.443862  1
  Al  Al22  1  0.501939  0.001939  0.664425  1
  Al  Al23  1  0.001939  0.501939  0.334977  1
  Al  Al24  1  0.001939  0.001939  0.471856  1
