data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   8.0
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti2 Al4'
_cell_volume   101.86
_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  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.44  1.0  0.21  1.0
  Al  Al0  1  0.73  0.42  0.0  1.0
  Al  Al1  1  0.15  0.58  0.0  1.0
  Al  Al2  1  0.29  0.58  0.21  1.0
  Al  Al3  1  0.59  0.42  0.21  1.0

data_TiAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.42
_cell_length_c   8.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti2 Al4'
_cell_volume   101.86
_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  0.56  0.79  0.0  1.0
  Al  Al2  1  0.27  0.0  0.58  1.0
  Al  Al3  1  0.41  0.79  0.58  1.0
  Al  Al4  1  0.71  0.79  0.42  1.0
  Al  Al5  1  0.85  0.0  0.42  1.0

Ti Ti Al Al Al Al
Ti Ti Al Al Al Al 0 1 - - o 0 1 o - o 2 5 o o o 3 4 o o o 