# generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00135617
_cell_length_b   5.55534392
_cell_length_c   47.40575188
_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   'Ti16 Al48'
_cell_volume   2107.19919832
_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  0.503344  0.126339  0.279145  1
  Ti  Ti2  1  1.003344  0.626339  0.279145  1
  Ti  Ti3  1  0.503344  0.626339  0.337088  1
  Ti  Ti4  1  0.003344  0.126339  0.337088  1
  Ti  Ti5  1  0.503344  0.126339  0.396407  1
  Ti  Ti6  1  1.003344  0.626339  0.396407  1
  Ti  Ti7  1  0.503344  0.626339  0.455219  1
  Ti  Ti8  1  0.003344  0.126339  0.455219  1
  Ti  Ti9  1  0.503344  0.126339  0.514274  1
  Ti  Ti10  1  0.003344  0.626339  0.514274  1
  Ti  Ti11  1  0.503344  0.626339  0.573217  1
  Ti  Ti12  1  1.003344  0.126339  0.573217  1
  Ti  Ti13  1  0.503344  0.126339  0.632282  1
  Ti  Ti14  1  1.003344  0.626339  0.632282  1
  Ti  Ti15  1  0.503344  0.626339  0.691268  1
  Ti  Ti16  1  0.003344  0.126339  0.691268  1
  Al  Al17  1  0.503344  0.626339  0.279559  1
  Al  Al18  1  0.253344  0.376339  0.307608  1
  Al  Al19  1  0.253344  0.876339  0.307608  1
  Al  Al20  1  0.003344  0.126339  0.279559  1
  Al  Al21  1  0.753344  0.876339  0.307608  1
  Al  Al22  1  0.753344  0.376339  0.307608  1
  Al  Al23  1  0.503344  0.126339  0.337730  1
  Al  Al24  1  0.253344  0.876339  0.366705  1
  Al  Al25  1  0.253344  0.376339  0.366705  1
  Al  Al26  1  0.003344  0.626339  0.337730  1
  Al  Al27  1  0.753344  0.376339  0.366705  1
  Al  Al28  1  0.753344  0.876339  0.366705  1
  Al  Al29  1  0.503344  0.626339  0.396164  1
  Al  Al30  1  0.253344  0.376339  0.425767  1
  Al  Al31  1  0.253344  0.876339  0.425767  1
  Al  Al32  1  0.003344  0.126339  0.396164  1
  Al  Al33  1  0.753344  0.876339  0.425767  1
  Al  Al34  1  0.753344  0.376339  0.425767  1
  Al  Al35  1  0.503344  0.126339  0.455326  1
  Al  Al36  1  0.253344  0.876339  0.484752  1
  Al  Al37  1  0.253344  0.376339  0.484752  1
  Al  Al38  1  0.003344  0.626339  0.455326  1
  Al  Al39  1  0.753344  0.376339  0.484752  1
  Al  Al40  1  0.753344  0.876339  0.484752  1
  Al  Al41  1  0.503344  0.626339  0.514223  1
  Al  Al42  1  0.253344  0.376339  0.543732  1
  Al  Al43  1  0.253344  0.876339  0.543732  1
  Al  Al44  1  0.003344  0.126339  0.514223  1
  Al  Al45  1  0.753344  0.876339  0.543732  1
  Al  Al46  1  0.753344  0.376339  0.543732  1
  Al  Al47  1  0.503344  0.126339  0.573265  1
  Al  Al48  1  0.253344  0.876339  0.602680  1
  Al  Al49  1  0.253344  0.376339  0.602680  1
  Al  Al50  1  1.003344  0.626339  0.573265  1
  Al  Al51  1  0.753344  0.376339  0.602680  1
  Al  Al52  1  0.753344  0.876339  0.602680  1
  Al  Al53  1  0.503344  0.626339  0.632251  1
  Al  Al54  1  0.253344  0.376339  0.661314  1
  Al  Al55  1  0.253344  0.876339  0.661314  1
  Al  Al56  1  0.003344  0.126339  0.632251  1
  Al  Al57  1  0.753344  0.876339  0.661314  1
  Al  Al58  1  0.753344  0.376339  0.661314  1
  Al  Al59  1  0.503344  0.126339  0.691279  1
  Al  Al60  1  0.253344  0.876339  0.718164  1
  Al  Al61  1  0.253344  0.376339  0.718164  1
  Al  Al62  1  1.003344  0.626339  0.691279  1
  Al  Al63  1  0.753344  0.376339  0.718164  1
  Al  Al64  1  0.753344  0.876339  0.718164  1
