data_TiSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn2
_chemical_formula_sum   'Ti1 Sn2'
_cell_volume   66.4
_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  0.64  0.95  0.9  1.0
  Sn  Sn1  1  0.0  0.89  0.23  1.0

data_TiSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn2
_chemical_formula_sum   'Ti1 Sn2'
_cell_volume   66.4
_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  0.0  0.89  0.23  1.0
  Sn  Sn2  1  0.64  0.95  0.9  1.0

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