data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   136.37
_cell_angle_beta   136.37
_cell_angle_gamma   63.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti2 Al2'
_cell_volume   65.5
_cell_formula_units_Z   2
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  Ti2  1  0.93  0.0  0.21  1.0
  Ti  Ti3  1  0.0  0.0  0.41  1.0
  Al  Al0  1  0.0  0.93  0.21  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0

data_TiAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   5.19
_cell_angle_alpha   111.81
_cell_angle_beta   111.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti2 Al2'
_cell_volume   65.5
_cell_formula_units_Z   2
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  0.59  0.0  0.59  1.0
  Ti  Ti1  1  0.79  0.0  0.72  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.72  0.93  0.72  1.0

Ti Ti Al Al