data_TiAlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlSi2
_chemical_formula_sum   'Ti1 Al1 Si2'
_cell_volume   75.78
_cell_formula_units_Z   1
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  Ti3  1  0.76  0.02  0.9  1.0
  Al  Al0  1  0.0  0.0  0.02  1.0
  Si  Si1  1  0.0  0.0  0.58  1.0
  Si  Si2  1  0.0  0.04  0.38  1.0

data_TiAlSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlSi2
_chemical_formula_sum   'Ti1 Al1 Si2'
_cell_volume   75.78
_cell_formula_units_Z   1
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  0.76  0.02  0.9  1.0
  Al  Al1  1  0.0  0.0  0.02  1.0
  Si  Si2  1  0.0  0.0  0.58  1.0
  Si  Si3  1  0.0  0.04  0.38  1.0

Ti Al Si Si
Ti Al Si Si 0 1 + o + 2 3 o o o 