# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72334052
_cell_length_b   4.65627474
_cell_length_c   54.49416638
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti30 Al10'
_cell_volume   1452.23933862
_cell_formula_units_Z   10
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  0.254573  0.250621  0.289490  1
  Ti  Ti2  1  0.500558  0.750621  0.303713  1
  Ti  Ti3  1  0.754734  0.750621  0.348896  1
  Ti  Ti4  1  0.746542  0.250621  0.289490  1
  Ti  Ti5  1  0.000558  0.250621  0.333705  1
  Ti  Ti6  1  0.246381  0.750621  0.348896  1
  Ti  Ti7  1  0.755077  0.250621  0.379247  1
  Ti  Ti8  1  0.000558  0.750621  0.394173  1
  Ti  Ti9  1  0.253740  0.750621  0.440209  1
  Ti  Ti10  1  0.246038  0.250621  0.379247  1
  Ti  Ti11  1  0.500558  0.250621  0.425162  1
  Ti  Ti12  1  0.747375  0.750621  0.440209  1
  Ti  Ti13  1  0.253679  0.250621  0.470268  1
  Ti  Ti14  1  0.500558  0.750621  0.485298  1
  Ti  Ti15  1  0.753679  0.750621  0.531361  1
  Ti  Ti16  1  0.747436  0.250621  0.470268  1
  Ti  Ti17  1  0.000558  0.250621  0.516331  1
  Ti  Ti18  1  0.247436  0.750621  0.531361  1
  Ti  Ti19  1  0.753740  0.250621  0.561420  1
  Ti  Ti20  1  0.000558  0.750621  0.576467  1
  Ti  Ti21  1  0.255077  0.750621  0.622382  1
  Ti  Ti22  1  0.247375  0.250621  0.561420  1
  Ti  Ti23  1  0.500558  0.250621  0.607456  1
  Ti  Ti24  1  0.746038  0.750621  0.622382  1
  Ti  Ti25  1  0.254734  0.250621  0.652733  1
  Ti  Ti26  1  0.500558  0.750621  0.667924  1
  Ti  Ti27  1  0.754573  0.750621  0.712139  1
  Ti  Ti28  1  0.746381  0.250621  0.652733  1
  Ti  Ti29  1  0.000558  0.250621  0.697916  1
  Ti  Ti30  1  0.246542  0.750621  0.712139  1
  Al  Al31  1  0.500558  0.250621  0.334654  1
  Al  Al32  1  0.000558  0.750621  0.303500  1
  Al  Al33  1  0.000558  0.250621  0.424968  1
  Al  Al34  1  0.500558  0.750621  0.394354  1
  Al  Al35  1  0.500558  0.250621  0.516028  1
  Al  Al36  1  0.000558  0.750621  0.485601  1
  Al  Al37  1  0.000558  0.250621  0.607275  1
  Al  Al38  1  0.500558  0.750621  0.576661  1
  Al  Al39  1  0.500558  0.250621  0.698129  1
  Al  Al40  1  0.000558  0.750621  0.666975  1
