data_TiAl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   4.77
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Si
_chemical_formula_sum   'Ti2 Al4 Si2'
_cell_volume   130.14
_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  0.02  0.38  0.14  1.0
  Ti  Ti7  1  0.34  0.38  0.95  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.68  0.0  0.0  1.0
  Al  Al2  1  0.02  0.0  0.69  1.0
  Al  Al3  1  0.34  0.0  0.4  1.0
  Si  Si4  1  0.02  0.38  0.56  1.0
  Si  Si5  1  0.34  0.38  0.52  1.0

data_TiAl2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.77
_cell_length_b   5.08
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Si
_chemical_formula_sum   'Ti2 Al4 Si2'
_cell_volume   130.14
_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  0.38  0.14  0.02  1.0
  Ti  Ti1  1  0.38  0.95  0.34  1.0
  Al  Al2  1  0.0  -0.0  0.68  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0
  Al  Al4  1  0.0  0.4  0.34  1.0
  Al  Al5  1  0.0  0.69  0.02  1.0
  Si  Si6  1  0.38  0.52  0.34  1.0
  Si  Si7  1  0.38  0.56  0.02  1.0

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