data_TiAlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   3.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlSi
_chemical_formula_sum   'Ti3 Al3 Si3'
_cell_volume   136.63
_cell_formula_units_Z   3
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  0.05  0.0  0.0  1.0
  Ti  Ti7  1  0.98  0.5  0.0  1.0
  Ti  Ti8  1  0.3  0.25  0.0  1.0
  Al  Al0  1  0.77  0.0  0.79  1.0
  Al  Al1  1  0.11  0.54  0.79  1.0
  Al  Al2  1  0.43  0.22  0.79  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Si  Si4  1  0.0  0.83  0.79  1.0
  Si  Si5  1  0.32  0.92  0.79  1.0

data_TiAlSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   6.64
_cell_length_c   6.64
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlSi
_chemical_formula_sum   'Ti3 Al3 Si3'
_cell_volume   136.63
_cell_formula_units_Z   3
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  0.05  0.0  1.0
  Ti  Ti1  1  0.0  0.3  0.25  1.0
  Ti  Ti2  1  0.0  0.98  0.5  1.0
  Al  Al3  1  0.79  0.11  0.54  1.0
  Al  Al4  1  0.79  0.43  0.22  1.0
  Al  Al5  1  0.79  0.77  0.0  1.0
  Si  Si6  1  0.0  0.0  0.0  1.0
  Si  Si7  1  0.79  0.0  0.83  1.0
  Si  Si8  1  0.79  0.32  0.92  1.0

Ti Ti Ti Al Al Al Si Si Si
Ti Ti Ti Al Al Al Si Si Si 0 6 o o o 0 3 - o - 0 7 o - - 1 4 + o - 2 5 o o - 3 6 + o + 5 8 o - o 6 7 o - - 7 8 o o o 