data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   70.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti6 Al2'
_cell_volume   136.05
_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  0.58  0.81  0.44  1.0
  Ti  Ti3  1  0.58  0.19  0.15  1.0
  Ti  Ti4  1  0.87  0.19  0.44  1.0
  Ti  Ti5  1  0.29  0.81  0.15  1.0
  Ti  Ti6  1  0.29  0.19  0.44  1.0
  Ti  Ti7  1  0.87  0.81  0.15  1.0
  Al  Al0  1  0.58  0.57  0.44  1.0
  Al  Al1  1  0.58  0.43  0.15  1.0

data_Ti3Al
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.58
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   109.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti6 Al2'
_cell_volume   136.05
_cell_formula_units_Z   2
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  0.35  0.21  0.81  1.0
  Ti  Ti1  2  0.35  0.5  0.19  1.0
  Ti  Ti2  2  0.35  0.79  0.81  1.0
  Al  Al3  2  0.35  0.5  0.43  1.0

Ti Ti Ti Ti Ti Ti Al Al