# generated using pymatgen
data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75653220
_cell_length_b   4.13444959
_cell_length_c   49.79733640
_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   'Ti8 Al8'
_cell_volume   567.527467259
_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  1.001042  0.502137  0.291409  1
  Ti  Ti2  1  0.001042  0.502137  0.346148  1
  Ti  Ti3  1  1.001042  0.502137  0.401855  1
  Ti  Ti4  1  0.001042  0.502137  0.457556  1
  Ti  Ti5  1  0.001042  0.502137  0.513261  1
  Ti  Ti6  1  1.001042  0.502137  0.568964  1
  Ti  Ti7  1  0.001042  0.502137  0.624715  1
  Ti  Ti8  1  0.001042  0.502137  0.680336  1
  Al  Al9  1  0.501042  0.002137  0.318267  1
  Al  Al10  1  0.501042  0.002137  0.373981  1
  Al  Al11  1  0.501042  0.002137  0.429702  1
  Al  Al12  1  0.501042  0.002137  0.485409  1
  Al  Al13  1  0.501042  0.002137  0.541112  1
  Al  Al14  1  0.501042  0.002137  0.596789  1
  Al  Al15  1  0.501042  0.002137  0.652152  1
  Al  Al16  1  0.501042  0.002137  0.706070  1
