data_Ti2Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.6
_cell_length_b   7.6
_cell_length_c   7.6
_cell_angle_alpha   158.21
_cell_angle_beta   149.0
_cell_angle_gamma   38.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Al3
_chemical_formula_sum   'Ti2 Al3'
_cell_volume   83.65
_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  0.0  0.0  0.61  1.0
  Ti  Ti4  1  0.0  0.0  0.74  1.0
  Al  Al0  1  0.0  0.0  0.48  1.0
  Al  Al1  1  0.0  0.0  0.87  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0

data_Ti2Al3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.06
_cell_length_c   7.6
_cell_angle_alpha   105.5
_cell_angle_beta   100.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Al3
_chemical_formula_sum   'Ti2 Al3'
_cell_volume   83.65
_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  0.26  0.26  0.26  1.0
  Ti  Ti1  1  0.39  0.39  0.39  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.13  0.13  0.13  1.0
  Al  Al4  1  0.52  0.52  0.52  1.0

Ti Ti Al Al Al
Ti Ti Al Al Al 0 2 o o o 0 1 o o o 1 3 o o o 3 4 o o + 