# generated using pymatgen
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63978391
_cell_length_b   5.63978391
_cell_length_c   66.94995969
_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   'Ti48 Al16'
_cell_volume   2129.48824955
_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  0.825922  0.825922  0.247292  1
  Ti  Ti2  1  0.825922  0.325922  0.247292  1
  Ti  Ti3  1  1.075922  0.575922  0.154009  1
  Ti  Ti4  1  0.325922  0.325922  0.247292  1
  Ti  Ti5  1  0.325922  0.825922  0.247292  1
  Ti  Ti6  1  0.575922  0.075922  0.154009  1
  Ti  Ti7  1  0.825922  0.325922  0.184807  1
  Ti  Ti8  1  0.825922  0.825922  0.184807  1
  Ti  Ti9  1  1.075922  0.075922  0.215976  1
  Ti  Ti10  1  0.325922  0.825922  0.184807  1
  Ti  Ti11  1  0.325922  0.325922  0.184807  1
  Ti  Ti12  1  0.575922  0.575922  0.215976  1
  Ti  Ti13  1  0.825922  0.825922  0.372431  1
  Ti  Ti14  1  0.825922  0.325922  0.372431  1
  Ti  Ti15  1  1.075922  0.575922  0.278577  1
  Ti  Ti16  1  0.325922  0.325922  0.372431  1
  Ti  Ti17  1  0.325922  0.825922  0.372431  1
  Ti  Ti18  1  0.575922  0.075922  0.278577  1
  Ti  Ti19  1  0.825922  0.325922  0.309862  1
  Ti  Ti20  1  0.825922  0.825922  0.309862  1
  Ti  Ti21  1  1.075922  0.075922  0.341146  1
  Ti  Ti22  1  0.325922  0.825922  0.309862  1
  Ti  Ti23  1  0.325922  0.325922  0.309862  1
  Ti  Ti24  1  0.575922  0.575922  0.341146  1
  Ti  Ti25  1  0.825922  0.825922  0.497569  1
  Ti  Ti26  1  0.825922  0.325922  0.497569  1
  Ti  Ti27  1  1.075922  0.575922  0.403716  1
  Ti  Ti28  1  0.325922  0.325922  0.497569  1
  Ti  Ti29  1  0.325922  0.825922  0.497569  1
  Ti  Ti30  1  0.575922  0.075922  0.403716  1
  Ti  Ti31  1  0.825922  0.325922  0.435000  1
  Ti  Ti32  1  0.825922  0.825922  0.435000  1
  Ti  Ti33  1  1.075922  0.075922  0.466285  1
  Ti  Ti34  1  0.325922  0.825922  0.435000  1
  Ti  Ti35  1  0.325922  0.325922  0.435000  1
  Ti  Ti36  1  0.575922  0.575922  0.466285  1
  Ti  Ti37  1  0.825922  0.825922  0.622250  1
  Ti  Ti38  1  0.825922  0.325922  0.622250  1
  Ti  Ti39  1  1.075922  0.575922  0.528859  1
  Ti  Ti40  1  0.325922  0.325922  0.622250  1
  Ti  Ti41  1  0.325922  0.825922  0.622250  1
  Ti  Ti42  1  0.575922  0.075922  0.528859  1
  Ti  Ti43  1  0.825922  0.325922  0.560135  1
  Ti  Ti44  1  0.825922  0.825922  0.560135  1
  Ti  Ti45  1  1.075922  0.075922  0.592006  1
  Ti  Ti46  1  0.325922  0.825922  0.560135  1
  Ti  Ti47  1  0.325922  0.325922  0.560135  1
  Ti  Ti48  1  0.575922  0.575922  0.592006  1
  Al  Al49  1  1.075922  0.575922  0.216024  1
  Al  Al50  1  0.575922  0.075922  0.216024  1
  Al  Al51  1  1.075922  0.075922  0.154928  1
  Al  Al52  1  0.575922  0.575922  0.154928  1
  Al  Al53  1  1.075922  0.575922  0.341146  1
  Al  Al54  1  0.575922  0.075922  0.341146  1
  Al  Al55  1  1.075922  0.075922  0.278577  1
  Al  Al56  1  0.575922  0.575922  0.278577  1
  Al  Al57  1  1.075922  0.575922  0.466285  1
  Al  Al58  1  0.575922  0.075922  0.466285  1
  Al  Al59  1  1.075922  0.075922  0.403716  1
  Al  Al60  1  0.575922  0.575922  0.403716  1
  Al  Al61  1  1.075922  0.575922  0.591039  1
  Al  Al62  1  0.575922  0.075922  0.591039  1
  Al  Al63  1  1.075922  0.075922  0.528850  1
  Al  Al64  1  0.575922  0.575922  0.528850  1
