data_TiAlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   4.29
_cell_length_c   4.29
_cell_angle_alpha   67.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlSi
_chemical_formula_sum   'Ti1 Al1 Si1'
_cell_volume   48.21
_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  Ti2  1  0.42  0.0  0.08  1.0
  Al  Al0  1  0.0  0.0  0.68  1.0
  Si  Si1  1  0.42  0.0  0.5  1.0

data_TiAlSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.29
_cell_length_c   4.29
_cell_angle_alpha   112.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlSi
_chemical_formula_sum   'Ti1 Al1 Si1'
_cell_volume   48.21
_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  0.58  0.0  0.92  1.0
  Al  Al1  1  0.0  0.0  0.32  1.0
  Si  Si2  1  0.58  0.0  0.5  1.0

Ti Al Si
Ti Al Si 0 1 o o - 0 2 o o o 1 2 o o o 