data_TiS3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS3I
_chemical_formula_sum   'Ti1 S3 I1'
_cell_volume   128.96
_cell_formula_units_Z   1
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  0.0  0.0  1.0
  S  S1  1  0.53  0.0  0.53  1.0
  S  S2  1  0.53  0.53  0.0  1.0
  S  S3  1  0.0  0.53  0.53  1.0
  I  I0  1  0.53  0.53  0.53  1.0

data_TiS3I
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiS3I
_chemical_formula_sum   'Ti3 S9 I3'
_cell_volume   386.89
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  S  S1  9  0.18  0.35  0.35  1.0
  I  I2  3  0.0  0.0  0.53  1.0

Ti S S S I
TiS3I is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. All Ti(1)-S(1) bond lengths are 3.39 Å. S(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent I(1) atoms. There is one shorter (2.39 Å) and one longer (2.66 Å) S(1)-I(1) bond length. I(1) is bonded to six equivalent S(1) atoms to form corner-sharing IS6 octahedra. The corner-sharing octahedra are not tilted.