data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti6 Al2'
_cell_volume   132.85
_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  0.41  0.13  0.48  1.0
  Ti  Ti3  1  0.59  0.13  0.48  1.0
  Ti  Ti4  1  0.0  0.69  0.48  1.0
  Ti  Ti5  1  0.46  0.84  0.16  1.0
  Ti  Ti6  1  0.28  0.84  0.16  1.0
  Ti  Ti7  1  0.87  0.29  0.16  1.0
  Al  Al0  1  0.87  0.66  0.48  1.0
  Al  Al1  1  0.0  0.32  0.16  1.0

data_Ti3Al
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.65
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   120.0
_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   132.85
_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  0.16  0.15  0.64  1.0
  Ti  Ti1  2  0.16  0.56  0.2  1.0
  Ti  Ti2  2  0.16  0.97  0.64  1.0
  Al  Al3  2  0.16  0.44  0.17  1.0

Ti Ti Ti Ti Ti Ti Al Al
Ti Ti Ti Ti Ti Ti Al Al 0 1 o o o 2 6 - o o 3 4 o o o 5 7 + o o 