data_Ti3Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   3.22
_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  0.22  0.22  0.0  1.0
  Ti  Ti6  1  0.22  0.0  0.0  1.0
  Ti  Ti7  1  0.0  0.22  0.0  1.0
  Al  Al0  1  0.83  0.83  0.61  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.61  0.61  0.61  1.0
  Al  Al3  1  0.61  0.83  0.61  1.0
  Al  Al4  1  0.83  0.61  0.61  1.0

data_Ti3Al5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   9.11
_cell_length_b   9.11
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti3Al5
_chemical_formula_sum   'Ti6 Al10'
_cell_volume   267.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.11  0.11  0.0  1.0
  Ti  Ti1  2  0.22  0.0  0.0  1.0
  Al  Al2  4  0.22  0.39  0.61  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0
  Al  Al4  2  0.11  0.5  0.61  1.0
  Al  Al5  2  0.33  0.5  0.61  1.0

Ti Ti Ti Al Al Al Al Al