The structure described by TiS2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one S(1), one S(2), one S(3), and two equivalent S(4) atoms. In the second Ti site, Ti(2) is bonded in a linear geometry to two equivalent S(3) atoms. In the third Ti site, Ti(3) is bonded in a distorted square co-planar geometry to two equivalent S(2) and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Ti(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one S(2) atom. In the third S site, S(3) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one Ti(2) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.105
_cell_length_b   6.544
_cell_length_c   8.908
_cell_angle_alpha   111.055
_cell_angle_beta   84.379
_cell_angle_gamma   114.266
_symmetry_Int_Tables_number   1
_cell_volume   302.268
_cell_formula_units_Z   4
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  0.500  0.169  0.627  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.500  0.831  0.373  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  S  S4  1  0.868  0.298  0.783  1.0
  S  S5  1  0.625  0.518  0.387  1.0
  S  S6  1  0.251  0.987  0.851  1.0
  S  S7  1  0.212  0.906  0.497  1.0
  S  S8  1  0.788  0.094  0.503  1.0
  S  S9  1  0.749  0.013  0.149  1.0
  S  S10  1  0.375  0.482  0.613  1.0
  S  S11  1  0.132  0.702  0.217  1.0
[/CIF]
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The structure described by TiS2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one S(1), one S(2), one S(3), and two equivalent S(4) atoms. In the second Ti site, Ti(2) is bonded in a linear geometry to two equivalent S(3) atoms. In the third Ti site, Ti(3) is bonded in a distorted square co-planar geometry to two equivalent S(2) and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Ti(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one S(2) atom. In the third S site, S(3) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one Ti(2) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.105
_cell_length_b   6.544
_cell_length_c   8.908
_cell_angle_alpha   111.055
_cell_angle_beta   84.379
_cell_angle_gamma   114.266
_symmetry_Int_Tables_number   1
_cell_volume   302.268
_cell_formula_units_Z   4
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  0.500  0.169  0.627  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.500  0.831  0.373  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  S  S4  1  0.868  0.298  0.783  1.0
  S  S5  1  0.625  0.518  0.387  1.0
  S  S6  1  0.251  0.987  0.851  1.0
  S  S7  1  0.212  0.906  0.497  1.0
  S  S8  1  0.788  0.094  0.503  1.0
  S  S9  1  0.749  0.013  0.149  1.0
  S  S10  1  0.375  0.482  0.613  1.0
  S  S11  1  0.132  0.702  0.217  1.0
[/CIF]
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