data_TiAlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   7.61
_cell_length_c   5.36
_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   'Ti4 Al4 Si4'
_cell_volume   179.97
_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  Ti8  1  0.35  0.71  0.0  1.0
  Ti  Ti9  1  0.07  0.9  0.68  1.0
  Ti  Ti10  1  0.07  0.9  0.0  1.0
  Ti  Ti11  1  0.35  0.71  0.68  1.0
  Al  Al0  1  0.29  0.17  0.34  1.0
  Al  Al1  1  0.12  0.44  0.02  1.0
  Al  Al2  1  0.12  0.97  0.34  1.0
  Al  Al3  1  0.29  0.63  0.02  1.0
  Si  Si4  1  0.31  0.63  0.34  1.0
  Si  Si5  1  0.11  0.98  0.02  1.0
  Si  Si6  1  0.11  0.43  0.34  1.0
  Si  Si7  1  0.31  0.17  0.02  1.0

data_TiAlSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   5.36
_cell_length_c   7.61
_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   'Ti4 Al4 Si4'
_cell_volume   179.97
_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  Ti0  1  0.65  0.0  0.29  1.0
  Ti  Ti1  1  0.65  0.32  0.29  1.0
  Ti  Ti2  1  0.93  0.0  0.1  1.0
  Ti  Ti3  1  0.93  0.32  0.1  1.0
  Al  Al4  1  0.71  0.66  0.83  1.0
  Al  Al5  1  0.71  0.98  0.37  1.0
  Al  Al6  1  0.88  0.66  0.03  1.0
  Al  Al7  1  0.88  0.98  0.56  1.0
  Si  Si8  1  0.69  0.66  0.37  1.0
  Si  Si9  1  0.69  0.98  0.83  1.0
  Si  Si10  1  0.89  0.66  0.57  1.0
  Si  Si11  1  0.89  0.98  0.02  1.0

Ti Ti Ti Ti Al Al Al Al Si Si Si Si
Ti Ti Ti Ti Al Al Al Al Si Si Si Si 0 7 o o o 0 3 o o - 0 8 o o o 1 3 o o o 1 6 o o o 1 9 o o + 1 2 o o + 2 9 o o o 2 6 o o o 3 8 o o o 3 7 o o + 4 6 o - o 4 11 o o o 5 10 o o o 5 7 o o o 6 9 o o o 7 8 o o o 8 10 o o o 9 11 o + o 