The structure described by Ti(NbS2)4 crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to six equivalent S(2) atoms to form TiS6 octahedra that share corners with twelve equivalent Nb(2)S6 pentagonal pyramids and faces with two equivalent Nb(1)S6 pentagonal pyramids. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent S(2) atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent Nb(2)S6 pentagonal pyramids and faces with two equivalent Ti(1)S6 octahedra. In the second Nb site, Nb(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent Ti(1)S6 octahedra, edges with two equivalent Nb(1)S6 pentagonal pyramids, and edges with four equivalent Nb(2)S6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Nb(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Nb(1), and two equivalent Nb(2) atoms. is represented by the CIF file [CIF]
data_Ti(NbS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.700
_cell_length_b   6.701
_cell_length_c   12.302
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   119.990
_symmetry_Int_Tables_number   1
_cell_volume   478.395
_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  1.000  1.000  0.500  1.0
  Ti  Ti1  1  0.000  1.000  0.000  1.0
  Nb  Nb2  1  1.000  0.000  0.250  1.0
  Nb  Nb3  1  0.000  1.000  0.750  1.0
  Nb  Nb4  1  0.506  0.494  0.250  1.0
  Nb  Nb5  1  0.506  0.011  0.250  1.0
  Nb  Nb6  1  0.989  0.494  0.250  1.0
  Nb  Nb7  1  0.494  0.506  0.750  1.0
  Nb  Nb8  1  0.494  0.989  0.750  1.0
  Nb  Nb9  1  0.011  0.506  0.750  1.0
  S  S10  1  0.333  0.667  0.880  1.0
  S  S11  1  0.667  0.333  0.120  1.0
  S  S12  1  0.667  0.333  0.380  1.0
  S  S13  1  0.333  0.667  0.620  1.0
  S  S14  1  0.167  0.833  0.379  1.0
  S  S15  1  0.167  0.333  0.379  1.0
  S  S16  1  0.667  0.833  0.379  1.0
  S  S17  1  0.833  0.167  0.621  1.0
  S  S18  1  0.833  0.667  0.621  1.0
  S  S19  1  0.333  0.167  0.621  1.0
  S  S20  1  0.834  0.167  0.878  1.0
  S  S21  1  0.833  0.666  0.878  1.0
  S  S22  1  0.334  0.167  0.878  1.0
  S  S23  1  0.166  0.833  0.122  1.0
  S  S24  1  0.167  0.334  0.122  1.0
  S  S25  1  0.666  0.833  0.122  1.0
[/CIF]
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The structure described by Ti(NbS2)4 crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to six equivalent S(2) atoms to form TiS6 octahedra that share corners with twelve equivalent Nb(2)S6 pentagonal pyramids and faces with two equivalent Nb(1)S6 pentagonal pyramids. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent S(2) atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent Nb(2)S6 pentagonal pyramids and faces with two equivalent Ti(1)S6 octahedra. In the second Nb site, Nb(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent Ti(1)S6 octahedra, edges with two equivalent Nb(1)S6 pentagonal pyramids, and edges with four equivalent Nb(2)S6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Nb(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Nb(1), and two equivalent Nb(2) atoms. is represented by the CIF file [CIF]
data_Ti(NbS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.700
_cell_length_b   6.701
_cell_length_c   12.302
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   119.990
_symmetry_Int_Tables_number   1
_cell_volume   478.395
_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  1.000  1.000  0.500  1.0
  Ti  Ti1  1  0.000  1.000  0.000  1.0
  Nb  Nb2  1  1.000  0.000  0.250  1.0
  Nb  Nb3  1  0.000  1.000  0.750  1.0
  Nb  Nb4  1  0.506  0.494  0.250  1.0
  Nb  Nb5  1  0.506  0.011  0.250  1.0
  Nb  Nb6  1  0.989  0.494  0.250  1.0
  Nb  Nb7  1  0.494  0.506  0.750  1.0
  Nb  Nb8  1  0.494  0.989  0.750  1.0
  Nb  Nb9  1  0.011  0.506  0.750  1.0
  S  S10  1  0.333  0.667  0.880  1.0
  S  S11  1  0.667  0.333  0.120  1.0
  S  S12  1  0.667  0.333  0.380  1.0
  S  S13  1  0.333  0.667  0.620  1.0
  S  S14  1  0.167  0.833  0.379  1.0
  S  S15  1  0.167  0.333  0.379  1.0
  S  S16  1  0.667  0.833  0.379  1.0
  S  S17  1  0.833  0.167  0.621  1.0
  S  S18  1  0.833  0.667  0.621  1.0
  S  S19  1  0.333  0.167  0.621  1.0
  S  S20  1  0.834  0.167  0.878  1.0
  S  S21  1  0.833  0.666  0.878  1.0
  S  S22  1  0.334  0.167  0.878  1.0
  S  S23  1  0.166  0.833  0.122  1.0
  S  S24  1  0.167  0.334  0.122  1.0
  S  S25  1  0.666  0.833  0.122  1.0
[/CIF]
.