The material structure described by TiS2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded in a 9-coordinate geometry to four equivalent S(1) and five equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to five equivalent Ti(1) atoms. In the second S site, S(1) is bonded to four equivalent Ti(1) atoms to form a mixture of edge and corner-sharing STi4 tetrahedra. is represented by the CIF file [CIF]
data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.604
_cell_length_b   6.628
_cell_length_c   7.962
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   190.177
_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  0.250  0.745  0.614  1.0
  Ti  Ti1  1  0.250  0.245  0.886  1.0
  Ti  Ti2  1  0.750  0.255  0.386  1.0
  Ti  Ti3  1  0.750  0.755  0.114  1.0
  S  S4  1  0.250  0.865  0.917  1.0
  S  S5  1  0.250  0.365  0.583  1.0
  S  S6  1  0.750  0.135  0.083  1.0
  S  S7  1  0.750  0.635  0.417  1.0
  S  S8  1  0.750  0.524  0.850  1.0
  S  S9  1  0.750  0.024  0.650  1.0
  S  S10  1  0.250  0.476  0.150  1.0
  S  S11  1  0.250  0.976  0.350  1.0
[/CIF]
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The material structure described by TiS2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded in a 9-coordinate geometry to four equivalent S(1) and five equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to five equivalent Ti(1) atoms. In the second S site, S(1) is bonded to four equivalent Ti(1) atoms to form a mixture of edge and corner-sharing STi4 tetrahedra. is represented by the CIF file [CIF]
data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.604
_cell_length_b   6.628
_cell_length_c   7.962
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   190.177
_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  0.250  0.745  0.614  1.0
  Ti  Ti1  1  0.250  0.245  0.886  1.0
  Ti  Ti2  1  0.750  0.255  0.386  1.0
  Ti  Ti3  1  0.750  0.755  0.114  1.0
  S  S4  1  0.250  0.865  0.917  1.0
  S  S5  1  0.250  0.365  0.583  1.0
  S  S6  1  0.750  0.135  0.083  1.0
  S  S7  1  0.750  0.635  0.417  1.0
  S  S8  1  0.750  0.524  0.850  1.0
  S  S9  1  0.750  0.024  0.650  1.0
  S  S10  1  0.250  0.476  0.150  1.0
  S  S11  1  0.250  0.976  0.350  1.0
[/CIF]
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