data_Ti5Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   7.05
_cell_length_c   7.05
_cell_angle_alpha   70.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Al3
_chemical_formula_sum   'Ti5 Al3'
_cell_volume   134.84
_cell_formula_units_Z   1
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  Ti3  1  0.44  0.96  0.76  1.0
  Ti  Ti4  1  0.0  0.0  0.19  1.0
  Ti  Ti5  1  0.0  0.0  0.32  1.0
  Ti  Ti6  1  0.44  0.04  0.76  1.0
  Ti  Ti7  1  0.0  0.0  0.44  1.0
  Al  Al0  1  0.44  0.04  0.88  1.0
  Al  Al1  1  0.0  0.0  0.07  1.0
  Al  Al2  1  0.44  0.96  0.88  1.0

data_Ti5Al3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   7.05
_cell_length_c   7.05
_cell_angle_alpha   109.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Al3
_chemical_formula_sum   'Ti5 Al3'
_cell_volume   134.84
_cell_formula_units_Z   1
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  0.0  0.0  0.56  1.0
  Ti  Ti1  1  0.0  0.0  0.68  1.0
  Ti  Ti2  1  0.0  0.0  0.81  1.0
  Ti  Ti3  1  0.56  0.04  0.24  1.0
  Ti  Ti4  1  0.56  0.97  0.24  1.0
  Al  Al5  1  0.0  0.0  0.93  1.0
  Al  Al6  1  0.56  0.04  0.12  1.0
  Al  Al7  1  0.56  0.97  0.12  1.0

Ti Ti Ti Ti Ti Al Al Al