data_Ti3Al2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   3.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   147.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al2Si
_chemical_formula_sum   'Ti3 Al2 Si1'
_cell_volume   94.12
_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  0.89  0.1  0.0  1.0
  Ti  Ti4  1  0.89  0.9  0.0  1.0
  Ti  Ti5  1  0.89  0.0  0.94  1.0
  Al  Al0  1  0.89  0.27  0.94  1.0
  Al  Al1  1  0.89  0.73  0.94  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_Ti3Al2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.87
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   106.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al2Si
_chemical_formula_sum   'Ti3 Al2 Si1'
_cell_volume   94.12
_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  0.06  0.11  1.0
  Ti  Ti1  1  0.1  0.0  0.21  1.0
  Ti  Ti2  1  0.9  -0.0  0.01  1.0
  Al  Al3  1  0.27  0.06  0.38  1.0
  Al  Al4  1  0.73  0.06  0.84  1.0
  Si  Si5  1  0.0  0.0  0.0  1.0

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