data_TiAl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   2.84
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   113.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Si
_chemical_formula_sum   'Ti1 Al2 Si1'
_cell_volume   61.97
_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  0.4  0.0  0.29  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.38  0.42  0.0  1.0
  Si  Si2  1  0.02  0.42  0.29  1.0

data_TiAl2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.76
_cell_length_c   4.99
_cell_angle_alpha   113.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Si
_chemical_formula_sum   'Ti1 Al2 Si1'
_cell_volume   61.97
_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  0.0  0.6  0.71  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.58  0.62  -0.0  1.0
  Si  Si3  1  0.58  0.98  0.71  1.0

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