# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57869328
_cell_length_b   5.57869328
_cell_length_c   45.80185119
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti9 Al27'
_cell_volume   1234.46457488
_cell_formula_units_Z   9
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  0.002941  0.501961  0.299822  1
  Ti  Ti2  1  0.336275  0.168628  0.348489  1
  Ti  Ti3  1  0.669608  0.835294  0.399292  1
  Ti  Ti4  1  0.002941  0.501961  0.449036  1
  Ti  Ti5  1  0.336275  0.168628  0.499199  1
  Ti  Ti6  1  0.669608  0.835294  0.549363  1
  Ti  Ti7  1  0.002941  0.501961  0.599106  1
  Ti  Ti8  1  0.336275  0.168628  0.649909  1
  Ti  Ti9  1  0.669608  0.835294  0.698576  1
  Al  Al10  1  0.502877  0.002025  0.299260  1
  Al  Al11  1  0.003070  0.002025  0.299260  1
  Al  Al12  1  0.502877  0.501833  0.299260  1
  Al  Al13  1  0.835538  0.669364  0.349244  1
  Al  Al14  1  0.337747  0.669364  0.349244  1
  Al  Al15  1  0.835538  0.167155  0.349244  1
  Al  Al16  1  0.170026  0.334876  0.398956  1
  Al  Al17  1  0.668772  0.334876  0.398956  1
  Al  Al18  1  0.170026  0.836131  0.398956  1
  Al  Al19  1  0.502790  0.002112  0.449178  1
  Al  Al20  1  0.003244  0.002112  0.449178  1
  Al  Al21  1  0.502790  0.501658  0.449178  1
  Al  Al22  1  0.836275  0.668628  0.499199  1
  Al  Al23  1  0.336275  0.668628  0.499199  1
  Al  Al24  1  0.836275  0.168628  0.499199  1
  Al  Al25  1  0.169759  0.335143  0.549220  1
  Al  Al26  1  0.669306  0.335143  0.549220  1
  Al  Al27  1  0.169759  0.835597  0.549220  1
  Al  Al28  1  0.502523  0.002379  0.599442  1
  Al  Al29  1  0.003778  0.002379  0.599442  1
  Al  Al30  1  0.502523  0.501125  0.599442  1
  Al  Al31  1  0.837011  0.667891  0.649154  1
  Al  Al32  1  0.334802  0.667891  0.649154  1
  Al  Al33  1  0.837011  0.170100  0.649154  1
  Al  Al34  1  0.169672  0.335230  0.699138  1
  Al  Al35  1  0.669480  0.335230  0.699138  1
  Al  Al36  1  0.169672  0.835423  0.699138  1
