data_Ti2AlSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlSi3
_chemical_formula_sum   'Ti4 Al2 Si6'
_cell_volume   172.71
_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  Ti8  1  0.52  0.45  0.31  1.0
  Ti  Ti9  1  0.0  0.91  0.38  1.0
  Ti  Ti10  1  0.0  0.91  0.56  1.0
  Ti  Ti11  1  0.52  0.45  0.49  1.0
  Al  Al0  1  0.0  0.0  0.93  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.19  0.6  0.9  1.0
  Si  Si3  1  0.81  0.6  0.9  1.0
  Si  Si4  1  0.0  0.53  0.9  1.0
  Si  Si5  1  0.33  0.77  0.97  1.0
  Si  Si6  1  0.71  0.77  0.97  1.0
  Si  Si7  1  0.52  0.83  0.97  1.0

data_Ti2AlSi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlSi3
_chemical_formula_sum   'Ti4 Al2 Si6'
_cell_volume   172.71
_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  Ti0  1  0.0  0.91  0.38  1.0
  Ti  Ti1  1  0.0  0.91  0.56  1.0
  Ti  Ti2  1  0.52  0.45  0.31  1.0
  Ti  Ti3  1  0.52  0.45  0.49  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0
  Al  Al5  1  0.0  0.0  0.93  1.0
  Si  Si6  1  0.0  0.53  0.9  1.0
  Si  Si7  1  0.19  0.6  0.9  1.0
  Si  Si8  1  0.33  0.77  0.97  1.0
  Si  Si9  1  0.52  0.83  0.97  1.0
  Si  Si10  1  0.71  0.77  0.97  1.0
  Si  Si11  1  0.81  0.6  0.9  1.0

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