data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   5.76
_cell_angle_alpha   102.92
_cell_angle_beta   102.92
_cell_angle_gamma   25.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti3 Al3'
_cell_volume   101.13
_cell_formula_units_Z   3
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  0.3  0.0  0.73  1.0
  Ti  Ti4  1  0.34  0.0  0.8  1.0
  Ti  Ti5  1  0.92  0.0  0.87  1.0
  Al  Al0  1  0.96  0.0  0.93  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.26  0.0  0.67  1.0

data_TiAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.76
_cell_length_c   6.44
_cell_angle_alpha   102.92
_cell_angle_beta   102.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti3 Al3'
_cell_volume   101.13
_cell_formula_units_Z   3
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  0.73  0.3  1.0
  Ti  Ti1  1  0.0  0.8  0.34  1.0
  Ti  Ti2  1  0.0  0.87  0.92  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0
  Al  Al4  1  0.0  0.67  0.26  1.0
  Al  Al5  1  0.0  0.93  0.96  1.0

Ti Ti Ti Al Al Al