data_Ti3Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al5
_chemical_formula_sum   'Ti3 Al5'
_cell_volume   133.54
_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  Ti5  1  0.0  0.28  0.83  1.0
  Ti  Ti6  1  0.28  0.28  0.22  1.0
  Ti  Ti7  1  0.0  0.28  0.61  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.28  0.0  0.83  1.0
  Al  Al2  1  0.0  0.0  0.22  1.0
  Al  Al3  1  0.28  0.0  0.61  1.0
  Al  Al4  1  0.28  0.28  0.0  1.0

data_Ti3Al5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al5
_chemical_formula_sum   'Ti3 Al5'
_cell_volume   133.54
_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  0.28  0.61  1.0
  Ti  Ti1  1  -0.0  0.28  0.83  1.0
  Ti  Ti2  1  0.28  0.28  0.22  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0
  Al  Al4  1  0.0  0.0  0.22  1.0
  Al  Al5  1  0.28  0.0  0.61  1.0
  Al  Al6  1  0.28  0.0  0.83  1.0
  Al  Al7  1  0.28  0.28  0.0  1.0

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