data_TiAlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   143.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlSi2
_chemical_formula_sum   'Ti2 Al2 Si4'
_cell_volume   125.92
_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  0.75  0.03  0.7  1.0
  Ti  Ti7  1  0.75  0.97  0.11  1.0
  Al  Al0  1  0.75  0.28  0.7  1.0
  Al  Al1  1  0.75  0.72  0.11  1.0
  Si  Si2  1  0.75  0.15  0.11  1.0
  Si  Si3  1  0.75  0.85  0.52  1.0
  Si  Si4  1  0.75  0.15  0.3  1.0
  Si  Si5  1  0.75  0.85  0.71  1.0

data_TiAlSi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.5
_cell_length_b   5.56
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.37
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiAlSi2
_chemical_formula_sum   'Ti2 Al2 Si4'
_cell_volume   125.92
_cell_formula_units_Z   2
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  0.03  0.53  0.7  1.0
  Al  Al1  2  0.28  0.78  0.7  1.0
  Si  Si2  2  0.15  0.65  0.11  1.0
  Si  Si3  2  0.15  0.65  0.3  1.0

Ti Ti Al Al Si Si Si Si