data_TiAl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Si
_chemical_formula_sum   'Ti2 Al4 Si2'
_cell_volume   135.76
_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  Ti6  1  0.0  0.0  0.62  1.0
  Ti  Ti7  1  0.0  0.0  0.4  1.0
  Al  Al0  1  0.08  0.2  0.99  1.0
  Al  Al1  1  0.0  0.41  0.03  1.0
  Al  Al2  1  0.08  0.2  0.53  1.0
  Al  Al3  1  0.0  0.41  0.49  1.0
  Si  Si4  1  0.08  0.2  0.08  1.0
  Si  Si5  1  0.0  0.41  0.94  1.0

data_TiAl2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Si
_chemical_formula_sum   'Ti2 Al4 Si2'
_cell_volume   135.76
_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  0.4  1.0
  Ti  Ti1  1  0.0  0.0  0.62  1.0
  Al  Al2  1  -0.0  0.41  0.03  1.0
  Al  Al3  1  -0.0  0.41  0.49  1.0
  Al  Al4  1  0.08  0.2  0.53  1.0
  Al  Al5  1  0.08  0.2  0.99  1.0
  Si  Si6  1  -0.0  0.41  0.94  1.0
  Si  Si7  1  0.08  0.2  0.08  1.0

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