data_TiAlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   4.72
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlSi2
_chemical_formula_sum   'Ti2 Al2 Si4'
_cell_volume   126.43
_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  0.29  0.0  0.1  1.0
  Ti  Ti7  1  0.88  0.0  0.08  1.0
  Al  Al0  1  0.29  0.36  0.72  1.0
  Al  Al1  1  0.88  0.36  0.46  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.59  0.0  0.0  1.0
  Si  Si4  1  0.29  0.36  0.35  1.0
  Si  Si5  1  0.88  0.36  0.83  1.0

data_TiAlSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.72
_cell_length_b   5.17
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlSi2
_chemical_formula_sum   'Ti2 Al2 Si4'
_cell_volume   126.43
_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  0.12  0.92  1.0
  Ti  Ti1  1  0.0  0.71  0.9  1.0
  Al  Al2  1  0.64  0.12  0.54  1.0
  Al  Al3  1  0.64  0.71  0.28  1.0
  Si  Si4  1  0.0  0.0  0.0  1.0
  Si  Si5  1  0.0  0.41  0.0  1.0
  Si  Si6  1  0.64  0.12  0.17  1.0
  Si  Si7  1  0.64  0.71  0.65  1.0

Ti Ti Al Al Si Si Si Si