data_Ti2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Sn
_chemical_formula_sum   'Ti4 Sn2'
_cell_volume   109.05
_cell_formula_units_Z   2
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  0.0  0.0  0.81  1.0
  Ti  Ti3  1  0.37  0.37  0.21  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.0  0.73  0.4  1.0
  Sn  Sn0  1  0.0  0.73  0.21  1.0
  Sn  Sn1  1  0.37  0.37  0.4  1.0

data_Ti2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Sn
_chemical_formula_sum   'Ti4 Sn2'
_cell_volume   109.05
_cell_formula_units_Z   2
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  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.81  1.0
  Ti  Ti2  1  0.0  0.73  0.4  1.0
  Ti  Ti3  1  0.37  0.37  0.21  1.0
  Sn  Sn4  1  0.0  0.73  0.21  1.0
  Sn  Sn5  1  0.37  0.37  0.4  1.0

Ti Ti Ti Ti Sn Sn
Ti Ti Ti Ti Sn Sn 0 2 o o + 1 5 o o o 3 4 o o o 