data_Ti2Al2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   3.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Al2Si
_chemical_formula_sum   'Ti4 Al4 Si2'
_cell_volume   160.16
_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  0.1  0.33  0.92  1.0
  Ti  Ti7  1  0.36  0.13  0.92  1.0
  Ti  Ti8  1  0.13  0.1  0.92  1.0
  Ti  Ti9  1  0.33  0.36  0.92  1.0
  Al  Al0  1  0.36  0.59  0.0  1.0
  Al  Al1  1  0.1  0.87  0.0  1.0
  Al  Al2  1  0.87  0.36  0.0  1.0
  Al  Al3  1  0.59  0.1  0.0  1.0
  Si  Si4  1  0.0  0.0  0.0  1.0
  Si  Si5  1  0.23  0.23  0.0  1.0

data_Ti2Al2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Al2Si
_chemical_formula_sum   'Ti4 Al4 Si2'
_cell_volume   160.16
_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  0.92  0.1  0.33  1.0
  Ti  Ti1  1  0.92  0.13  0.1  1.0
  Ti  Ti2  1  0.92  0.33  0.36  1.0
  Ti  Ti3  1  0.92  0.36  0.13  1.0
  Al  Al4  1  -0.0  0.87  0.36  1.0
  Al  Al5  1  -0.0  0.36  0.59  1.0
  Al  Al6  1  -0.0  0.1  0.87  1.0
  Al  Al7  1  -0.0  0.59  0.1  1.0
  Si  Si8  1  -0.0  0.23  0.23  1.0
  Si  Si9  1  0.0  0.0  0.0  1.0

Ti Ti Ti Ti Al Al Al Al Si Si