data_Ti2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   142.3
_cell_angle_beta   138.76
_cell_angle_gamma   57.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Si
_chemical_formula_sum   'Ti2 Si1'
_cell_volume   46.25
_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  Ti1  1  0.0  0.0  0.9  1.0
  Ti  Ti2  1  0.0  0.0  0.66  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0

data_Ti2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.43
_cell_length_c   4.87
_cell_angle_alpha   110.62
_cell_angle_beta   108.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Si
_chemical_formula_sum   'Ti2 Si1'
_cell_volume   46.25
_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  0.66  0.66  1.0
  Ti  Ti1  1  0.0  0.9  0.9  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

Ti Ti Si