data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   144.9
_cell_angle_beta   129.52
_cell_angle_gamma   62.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti1 Al3'
_cell_volume   66.77
_cell_formula_units_Z   1
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  Ti3  1  0.0  0.0  0.55  1.0
  Al  Al0  1  0.0  0.28  0.28  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.61  0.0  0.28  1.0

data_TiAl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.55
_cell_length_c   5.34
_cell_angle_alpha   115.24
_cell_angle_beta   107.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti1 Al3'
_cell_volume   66.77
_cell_formula_units_Z   1
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  Ti0  1  0.0  0.55  0.55  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.0  0.28  0.67  1.0
  Al  Al3  1  0.72  0.0  0.0  1.0

Ti Al Al Al