data_TiAlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   8.26
_cell_length_c   5.3
_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   'Ti4 Al4 Si8'
_cell_volume   254.39
_cell_formula_units_Z   4
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  Ti12  1  0.81  0.19  0.56  1.0
  Ti  Ti13  1  0.9  0.06  0.91  1.0
  Ti  Ti14  1  1.0  0.06  0.74  1.0
  Ti  Ti15  1  0.91  0.19  0.39  1.0
  Al  Al0  1  0.36  0.19  0.71  1.0
  Al  Al1  1  0.54  0.06  0.36  1.0
  Al  Al2  1  0.44  0.06  0.59  1.0
  Al  Al3  1  0.27  0.19  0.94  1.0
  Si  Si4  1  0.71  0.14  0.2  1.0
  Si  Si5  1  0.0  0.12  0.55  1.0
  Si  Si6  1  0.1  0.01  0.1  1.0
  Si  Si7  1  0.8  0.25  0.76  1.0
  Si  Si8  1  0.1  0.12  0.1  1.0
  Si  Si9  1  0.8  0.14  0.76  1.0
  Si  Si10  1  0.71  0.25  0.2  1.0
  Si  Si11  1  0.0  0.01  0.55  1.0

data_TiAlSi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.3
_cell_length_b   5.81
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiAlSi2
_chemical_formula_sum   'Ti4 Al4 Si8'
_cell_volume   254.39
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.24  0.5  0.06  1.0
  Ti  Ti1  2  0.41  0.41  0.06  1.0
  Al  Al2  2  0.21  0.14  0.94  1.0
  Al  Al3  2  0.44  0.04  0.94  1.0
  Si  Si4  2  0.05  0.3  0.12  1.0
  Si  Si5  2  0.05  0.3  0.01  1.0
  Si  Si6  2  0.4  0.6  0.99  1.0
  Si  Si7  2  0.4  0.6  0.88  1.0

Ti Ti Ti Ti Al Al Al Al Si Si Si Si Si Si Si Si