data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   2.88
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti4 Al4'
_cell_volume   135.13
_cell_formula_units_Z   4
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  Ti4  1  0.53  0.44  0.83  1.0
  Ti  Ti5  1  0.53  0.0  0.33  1.0
  Ti  Ti6  1  0.18  0.44  0.15  1.0
  Ti  Ti7  1  0.18  0.0  0.65  1.0
  Al  Al0  1  0.53  0.0  0.31  1.0
  Al  Al1  1  0.53  0.44  0.82  1.0
  Al  Al2  1  0.18  0.0  0.66  1.0
  Al  Al3  1  0.18  0.44  0.16  1.0

data_TiAl
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.7
_cell_length_b   2.88
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti4 Al4'
_cell_volume   135.13
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.18  0.0  0.84  1.0
  Ti  Ti1  2  0.18  0.44  0.34  1.0
  Al  Al2  2  0.18  0.0  0.83  1.0
  Al  Al3  2  0.18  0.44  0.33  1.0

Ti Ti Ti Ti Al Al Al Al