# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93797882
_cell_length_b   5.58131036
_cell_length_c   47.68767786
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti8 Al24'
_cell_volume   1048.13138333
_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  0.502822  0.126726  0.278801  1
  Ti  Ti2  1  0.502822  0.626726  0.336955  1
  Ti  Ti3  1  0.502822  0.126726  0.396121  1
  Ti  Ti4  1  0.502822  0.626726  0.454993  1
  Ti  Ti5  1  0.502822  0.126726  0.513991  1
  Ti  Ti6  1  0.502822  0.626726  0.572928  1
  Ti  Ti7  1  0.502822  0.126726  0.631996  1
  Ti  Ti8  1  0.502822  0.626726  0.690847  1
  Al  Al9  1  0.002822  0.875497  0.307388  1
  Al  Al10  1  0.002822  0.377954  0.307388  1
  Al  Al11  1  0.502822  0.626726  0.279397  1
  Al  Al12  1  0.002822  0.376834  0.366494  1
  Al  Al13  1  0.002822  0.876617  0.366494  1
  Al  Al14  1  0.502822  0.126726  0.337406  1
  Al  Al15  1  0.002822  0.876596  0.425521  1
  Al  Al16  1  0.002822  0.376855  0.425521  1
  Al  Al17  1  0.502822  0.626726  0.395986  1
  Al  Al18  1  0.002822  0.376739  0.484493  1
  Al  Al19  1  0.002822  0.876712  0.484493  1
  Al  Al20  1  0.502822  0.126726  0.455043  1
  Al  Al21  1  0.002822  0.876720  0.543453  1
  Al  Al22  1  0.002822  0.376731  0.543453  1
  Al  Al23  1  0.502822  0.626726  0.513964  1
  Al  Al24  1  0.002822  0.376518  0.602387  1
  Al  Al25  1  0.002822  0.876934  0.602387  1
  Al  Al26  1  0.502822  0.126726  0.572973  1
  Al  Al27  1  0.002822  0.876240  0.661097  1
  Al  Al28  1  0.002822  0.377212  0.661097  1
  Al  Al29  1  0.502822  0.626726  0.631891  1
  Al  Al30  1  0.002822  0.378625  0.718182  1
  Al  Al31  1  0.002822  0.874826  0.718182  1
  Al  Al32  1  0.502822  0.126726  0.690892  1
