data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   60.0
_cell_angle_beta   73.22
_cell_angle_gamma   73.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti4 Al4'
_cell_volume   134.84
_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  0.66  0.01  0.45  1.0
  Ti  Ti5  1  0.32  0.0  0.23  1.0
  Ti  Ti6  1  0.98  0.01  0.68  1.0
  Ti  Ti7  1  0.83  0.76  0.0  1.0
  Al  Al0  1  0.15  0.26  0.68  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.15  0.76  0.23  1.0
  Al  Al3  1  0.83  0.25  0.45  1.0

data_TiAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.98
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   60.0
_cell_angle_beta   73.22
_cell_angle_gamma   73.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti4 Al4'
_cell_volume   134.84
_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  Ti0  1  0.32  0.0  0.23  1.0
  Ti  Ti1  1  0.66  0.01  0.45  1.0
  Ti  Ti2  1  0.83  0.76  0.0  1.0
  Ti  Ti3  1  0.98  0.01  0.68  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0
  Al  Al5  1  0.15  0.26  0.68  1.0
  Al  Al6  1  0.15  0.76  0.23  1.0
  Al  Al7  1  0.83  0.25  0.45  1.0

Ti Ti Ti Ti Al Al Al Al