data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   145.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS2
_chemical_formula_sum   'Ti2 S4'
_cell_volume   90.67
_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  0.12  0.55  0.56  1.0
  Ti  Ti5  1  0.12  0.45  0.56  1.0
  S  S0  1  0.12  0.0  0.56  1.0
  S  S1  1  0.0  0.0  0.0  1.0
  S  S2  1  0.12  0.6  0.0  1.0
  S  S3  1  0.12  0.4  0.0  1.0

data_TiS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.23
_cell_length_c   7.19
_cell_angle_alpha   107.11
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS2
_chemical_formula_sum   'Ti2 S4'
_cell_volume   90.67
_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  0.56  0.45  0.57  1.0
  Ti  Ti1  1  0.56  0.55  0.67  1.0
  S  S2  1  -0.0  0.4  0.51  1.0
  S  S3  1  0.0  0.0  0.0  1.0
  S  S4  1  0.0  0.6  0.72  1.0
  S  S5  1  0.56  0.0  0.12  1.0

Ti Ti S S S S