data_TiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   4.99
_cell_angle_alpha   97.82
_cell_angle_beta   97.82
_cell_angle_gamma   31.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn
_chemical_formula_sum   'Ti2 Sn2'
_cell_volume   80.16
_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  0.82  0.0  0.19  1.0
  Ti  Ti3  1  0.17  0.0  0.75  1.0
  Sn  Sn0  1  0.98  0.0  0.14  1.0
  Sn  Sn1  1  0.01  0.0  0.81  1.0

data_TiSn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.03
_cell_length_b   4.99
_cell_length_c   5.56
_cell_angle_alpha   97.82
_cell_angle_beta   105.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiSn
_chemical_formula_sum   'Ti2 Sn2'
_cell_volume   80.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.28  0.67  1.0
  Sn  Sn1  2  0.0  0.33  0.51  1.0

Ti Ti Sn Sn