data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   18.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti6 Al2'
_cell_volume   136.05
_cell_formula_units_Z   2
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  Ti2  1  0.0  0.0  0.16  1.0
  Ti  Ti3  1  0.0  0.0  0.75  1.0
  Ti  Ti4  1  0.62  0.0  0.04  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Ti  Ti6  1  0.62  0.0  0.29  1.0
  Ti  Ti7  1  0.0  0.0  0.58  1.0
  Al  Al0  1  0.62  0.0  0.87  1.0
  Al  Al1  1  0.62  0.0  0.46  1.0

data_Ti3Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   18.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti6 Al2'
_cell_volume   136.05
_cell_formula_units_Z   2
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  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.16  1.0
  Ti  Ti2  1  0.0  0.0  0.58  1.0
  Ti  Ti3  1  0.0  0.0  0.75  1.0
  Ti  Ti4  1  0.62  0.0  0.04  1.0
  Ti  Ti5  1  0.62  0.0  0.29  1.0
  Al  Al6  1  0.62  0.0  0.46  1.0
  Al  Al7  1  0.62  0.0  0.87  1.0

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