data_TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63
_cell_length_b   8.63
_cell_length_c   8.63
_cell_angle_alpha   152.73
_cell_angle_beta   152.73
_cell_angle_gamma   38.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti4 Al4'
_cell_volume   134.84
_cell_formula_units_Z   4
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  Ti4  1  0.0  0.04  0.04  1.0
  Ti  Ti5  1  0.04  0.0  0.1  1.0
  Ti  Ti6  1  0.0  0.0  0.07  1.0
  Ti  Ti7  1  0.04  0.0  0.04  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.04  0.1  1.0
  Al  Al2  1  0.0  0.0  0.21  1.0
  Al  Al3  1  0.0  0.0  0.14  1.0

data_TiAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   8.63
_cell_angle_alpha   103.63
_cell_angle_beta   103.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl
_chemical_formula_sum   'Ti4 Al4'
_cell_volume   134.84
_cell_formula_units_Z   4
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  0.04  -0.0  1.0
  Ti  Ti1  1  0.04  0.0  0.0  1.0
  Ti  Ti2  1  0.07  0.07  0.07  1.0
  Ti  Ti3  1  0.11  0.07  0.07  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0
  Al  Al5  1  0.07  0.11  0.07  1.0
  Al  Al6  1  0.14  0.14  0.14  1.0
  Al  Al7  1  0.21  0.21  0.21  1.0

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