data_TiS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   141.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS
_chemical_formula_sum   'Ti2 S2'
_cell_volume   60.13
_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  0.58  0.06  1.0
  Ti  Ti3  1  0.57  0.42  0.19  1.0
  S  S0  1  0.57  0.97  0.19  1.0
  S  S1  1  0.57  0.03  0.06  1.0

data_TiS
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.14
_cell_length_b   4.25
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   109.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiS
_chemical_formula_sum   'Ti2 S2'
_cell_volume   60.13
_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  0.42  0.44  0.42  1.0
  S  S1  2  0.03  0.56  0.03  1.0

Ti Ti S S