data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS2
_chemical_formula_sum   'Ti2 S4'
_cell_volume   122.33
_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  Ti4  1  0.0  0.94  0.14  1.0
  Ti  Ti5  1  0.68  0.97  0.43  1.0
  S  S0  1  0.0  0.0  0.64  1.0
  S  S1  1  0.0  0.0  0.93  1.0
  S  S2  1  0.0  0.0  0.94  1.0
  S  S3  1  0.0  0.0  0.65  1.0

data_TiS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS2
_chemical_formula_sum   'Ti2 S4'
_cell_volume   122.33
_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  Ti0  1  0.0  0.94  0.14  1.0
  Ti  Ti1  1  0.68  0.97  0.43  1.0
  S  S2  1  0.0  0.0  0.64  1.0
  S  S3  1  0.0  0.0  0.65  1.0
  S  S4  1  0.0  0.0  0.93  1.0
  S  S5  1  0.0  0.0  0.94  1.0

Ti Ti S S S S
Ti Ti S S S S 0 0 + + o 0 0 o + o 0 0 + o o 0 4 o + - 0 3 o + - 1 1 + + o 1 1 o + o 1 1 + o o 1 5 o + o 1 5 + + o 1 2 o + o 1 2 + + o 2 5 o o o 3 4 o o o 