data_TiAlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlSi
_chemical_formula_sum   'Ti2 Al2 Si2'
_cell_volume   96.83
_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  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.95  0.95  0.0  1.0
  Al  Al0  1  0.95  0.0  0.08  1.0
  Al  Al1  1  0.0  0.95  0.3  1.0
  Si  Si2  1  0.95  0.0  0.57  1.0
  Si  Si3  1  0.0  0.95  0.81  1.0

data_TiAlSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAlSi
_chemical_formula_sum   'Ti4 Al4 Si4'
_cell_volume   193.67
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.47  0.47  0.0  1.0
  Al  Al1  2  0.0  0.0  0.3  1.0
  Al  Al2  2  0.45  0.5  0.08  1.0
  Si  Si3  2  0.0  0.0  0.81  1.0
  Si  Si4  2  0.45  0.5  0.57  1.0

Ti Ti Al Al Si Si
Ti Ti Al Al Si Si 0 1 - - o 0 2 - o o 0 5 o - - 1 2 o + o 1 5 + o - 2 3 + - o 3 4 - + o 4 5 + - o 