data_Ti2Al3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Al3Si
_chemical_formula_sum   'Ti2 Al3 Si1'
_cell_volume   105.79
_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  Ti4  1  0.55  0.47  0.0  1.0
  Ti  Ti5  1  0.0  0.95  0.0  1.0
  Al  Al0  1  0.72  0.21  0.34  1.0
  Al  Al1  1  0.28  0.21  0.34  1.0
  Al  Al2  1  0.55  0.0  0.34  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Ti2Al3Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Al3Si
_chemical_formula_sum   'Ti2 Al3 Si1'
_cell_volume   105.79
_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  0.55  0.47  1.0
  Ti  Ti1  1  -0.0  -0.0  0.95  1.0
  Al  Al2  1  0.34  0.28  0.21  1.0
  Al  Al3  1  0.34  0.55  0.0  1.0
  Al  Al4  1  0.34  0.72  0.21  1.0
  Si  Si5  1  0.0  0.0  0.0  1.0

Ti Ti Al Al Al Si
Ti Ti Al Al Al Si 0 5 o o o 0 5 + + o 0 3 o o o 0 1 o - o 0 1 + o o 0 2 o o o 1 5 o + o 1 3 o + o 2 4 o o o 2 3 o o o 3 5 o o o 3 4 o o o 