data_TiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   7.59
_cell_length_c   7.59
_cell_angle_alpha   21.79
_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   100.3
_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  0.34  0.0  0.6  1.0
  Ti  Ti5  1  0.34  0.0  0.66  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.0  0.97  1.0
  Al  Al2  1  0.0  0.0  0.94  1.0
  Al  Al3  1  0.34  0.0  0.63  1.0

data_TiAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.69
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   100.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2
_chemical_formula_sum   'Ti2 Al4'
_cell_volume   100.3
_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  0.34  0.34  0.34  1.0
  Ti  Ti1  1  0.4  0.34  0.4  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.03  0.0  0.03  1.0
  Al  Al4  1  0.06  0.0  0.06  1.0
  Al  Al5  1  0.37  0.34  0.37  1.0

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