data_Ti3Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.52
_cell_length_b   9.52
_cell_length_c   4.97
_cell_angle_alpha   94.99
_cell_angle_beta   94.99
_cell_angle_gamma   17.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al5
_chemical_formula_sum   'Ti3 Al5'
_cell_volume   133.85
_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  0.19  0.0  0.86  1.0
  Ti  Ti6  1  0.19  0.0  0.48  1.0
  Ti  Ti7  1  0.2  0.0  0.1  1.0
  Al  Al0  1  0.38  0.0  0.71  1.0
  Al  Al1  1  0.38  0.0  0.33  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.0  0.0  0.62  1.0
  Al  Al4  1  0.01  0.0  0.24  1.0

data_Ti3Al5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.97
_cell_length_c   9.52
_cell_angle_alpha   94.99
_cell_angle_beta   98.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al5
_chemical_formula_sum   'Ti3 Al5'
_cell_volume   133.85
_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  0.1  0.2  1.0
  Ti  Ti1  1  0.0  0.48  0.19  1.0
  Ti  Ti2  1  0.0  0.86  0.19  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0
  Al  Al4  1  0.0  0.24  0.01  1.0
  Al  Al5  1  0.0  0.33  0.38  1.0
  Al  Al6  1  0.0  0.62  0.0  1.0
  Al  Al7  1  0.0  0.71  0.38  1.0

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