The crystal structure described by Ti3AgS6 crystallizes in the trigonal R-3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Ag(1)S6 octahedra and edges with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Ti site, Ti(2) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with three equivalent Ag(1)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, edges with three equivalent Ti(2)S6 octahedra, and  a faceface with one Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Ag(1) is bonded to six equivalent S(1) atoms to form distorted AgS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra, corners with six equivalent Ti(2)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Ag(1) atom. is represented by the CIF card [CIF]
data_Ti3AgS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.248
_cell_length_b   7.248
_cell_length_c   7.248
_cell_angle_alpha   48.455
_cell_angle_beta   48.456
_cell_angle_gamma   48.455
_symmetry_Int_Tables_number   1
_cell_volume   195.564
_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  Ti0  1  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.167  0.167  0.167  1.0
  Ti  Ti2  1  0.833  0.833  0.833  1.0
  Ag  Ag3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.570  0.245  0.908  1.0
  S  S5  1  0.908  0.570  0.245  1.0
  S  S6  1  0.245  0.908  0.570  1.0
  S  S7  1  0.755  0.092  0.430  1.0
  S  S8  1  0.092  0.430  0.755  1.0
  S  S9  1  0.430  0.755  0.092  1.0
[/CIF]
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The crystal structure described by Ti3AgS6 crystallizes in the trigonal R-3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Ag(1)S6 octahedra and edges with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Ti site, Ti(2) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with three equivalent Ag(1)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, edges with three equivalent Ti(2)S6 octahedra, and  a faceface with one Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Ag(1) is bonded to six equivalent S(1) atoms to form distorted AgS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra, corners with six equivalent Ti(2)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Ag(1) atom. is represented by the CIF card [CIF]
data_Ti3AgS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.248
_cell_length_b   7.248
_cell_length_c   7.248
_cell_angle_alpha   48.455
_cell_angle_beta   48.456
_cell_angle_gamma   48.455
_symmetry_Int_Tables_number   1
_cell_volume   195.564
_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  Ti0  1  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.167  0.167  0.167  1.0
  Ti  Ti2  1  0.833  0.833  0.833  1.0
  Ag  Ag3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.570  0.245  0.908  1.0
  S  S5  1  0.908  0.570  0.245  1.0
  S  S6  1  0.245  0.908  0.570  1.0
  S  S7  1  0.755  0.092  0.430  1.0
  S  S8  1  0.092  0.430  0.755  1.0
  S  S9  1  0.430  0.755  0.092  1.0
[/CIF]
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