data_TiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   3.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn
_chemical_formula_sum   'Ti2 Sn2'
_cell_volume   80.43
_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  0.57  0.57  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Sn  Sn0  1  0.57  0.0  0.56  1.0
  Sn  Sn1  1  0.0  0.57  0.48  1.0

data_TiSn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.27
_cell_length_b   7.27
_cell_length_c   3.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiSn
_chemical_formula_sum   'Ti4 Sn4'
_cell_volume   160.87
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.29  0.29  0.0  1.0
  Sn  Sn1  2  0.0  0.0  0.48  1.0
  Sn  Sn2  2  0.07  0.5  0.56  1.0

Ti Ti Sn Sn
Ti Ti Sn Sn 0 3 o o o 0 3 + o - 0 3 + o o 0 2 o o - 0 2 o + - 0 2 o + o 0 0 o o + 0 1 + + o 1 2 - o - 1 2 - o o 1 2 o o - 1 3 o - - 1 3 o - o 1 3 o o o 1 1 o o + 2 3 + - o 2 2 o o + 3 3 o o + 