data_TiS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS
_chemical_formula_sum   'Ti3 S3'
_cell_volume   112.81
_cell_formula_units_Z   3
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  Ti3  1  0.0  0.0  0.41  1.0
  Ti  Ti4  1  0.0  0.42  0.0  1.0
  Ti  Ti5  1  0.42  0.0  0.0  1.0
  S  S0  1  0.0  0.0  0.0  1.0
  S  S1  1  0.42  0.0  0.41  1.0
  S  S2  1  0.0  0.42  0.41  1.0

data_TiS
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiS
_chemical_formula_sum   'Ti6 S6'
_cell_volume   225.61
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.21  0.21  -0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.41  1.0
  S  S2  4  0.21  0.21  0.41  1.0
  S  S3  2  0.0  0.0  0.0  1.0

Ti Ti Ti S S S
Ti Ti Ti S S S 0 3 o o o 0 5 o o o 0 4 o o o 1 3 o o o 1 5 o o o 2 3 o o o 2 4 o o o 
TiS crystallizes in the monoclinic Cm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted corner-sharing TiS6 octahedra. The corner-sharing octahedra are not tilted. There is one shorter (2.00 Å) and one longer (2.83 Å) Ti(1)-S(1) bond length. There are two shorter (2.02 Å) and two longer (2.82 Å) Ti(1)-S(2) bond lengths. In the second Ti site, Ti(2) is bonded in a distorted square co-planar geometry to two equivalent S(1) and two equivalent S(2) atoms. There is one shorter (2.02 Å) and one longer (2.82 Å) Ti(2)-S(1) bond length. There is one shorter (2.00 Å) and one longer (2.83 Å) Ti(2)-S(2) bond length. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ti(1) and four equivalent Ti(2) atoms to form distorted corner-sharing STi6 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded in a distorted square co-planar geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms.