data_TiSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   7.21
_cell_length_c   2.68
_cell_angle_alpha   86.18
_cell_angle_beta   73.0
_cell_angle_gamma   20.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn2
_chemical_formula_sum   'Ti1 Sn2'
_cell_volume   39.14
_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  Ti2  1  0.0  0.0  0.0  1.0
  Sn  Sn0  1  0.13  0.43  0.86  1.0
  Sn  Sn1  1  0.13  0.43  0.37  1.0

data_TiSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.27
_cell_length_b   2.68
_cell_length_c   7.21
_cell_angle_alpha   86.18
_cell_angle_beta   80.95
_cell_angle_gamma   64.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn2
_chemical_formula_sum   'Ti1 Sn2'
_cell_volume   39.14
_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  0.0  0.0  1.0
  Sn  Sn1  1  0.87  0.51  0.56  1.0
  Sn  Sn2  1  0.87  0.99  0.56  1.0

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