The crystal structure described by Ti6AgS12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form TiS6 octahedra that share corners with three equivalent Ag(1)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, and edges with three equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the second Ti site, Ti(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form TiS6 octahedra that share edges with six equivalent Ti(1)S6 octahedra and  a faceface with one Ag(1)S6 octahedra. Ag(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form AgS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Ag(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Ag(1) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti6AgS12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.642
_cell_length_b   8.642
_cell_length_c   5.944
_cell_angle_alpha   70.022
_cell_angle_beta   70.022
_cell_angle_gamma   73.058
_symmetry_Int_Tables_number   1
_cell_volume   384.315
_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  0.918  0.585  0.253  1.0
  Ti  Ti1  1  0.756  0.756  0.747  1.0
  Ti  Ti2  1  0.585  0.918  0.253  1.0
  Ti  Ti3  1  0.415  0.082  0.747  1.0
  Ti  Ti4  1  0.244  0.244  0.253  1.0
  Ti  Ti5  1  0.082  0.415  0.747  1.0
  Ag  Ag6  1  0.500  0.500  0.000  1.0
  S  S7  1  0.968  0.304  0.529  1.0
  S  S8  1  0.807  0.471  0.029  1.0
  S  S9  1  0.639  0.639  0.525  1.0
  S  S10  1  0.864  0.864  0.973  1.0
  S  S11  1  0.696  0.032  0.471  1.0
  S  S12  1  0.471  0.807  0.029  1.0
  S  S13  1  0.304  0.968  0.529  1.0
  S  S14  1  0.529  0.193  0.971  1.0
  S  S15  1  0.136  0.136  0.027  1.0
  S  S16  1  0.361  0.361  0.475  1.0
  S  S17  1  0.193  0.529  0.971  1.0
  S  S18  1  0.032  0.696  0.471  1.0
[/CIF]
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The crystal structure described by Ti6AgS12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form TiS6 octahedra that share corners with three equivalent Ag(1)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, and edges with three equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the second Ti site, Ti(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form TiS6 octahedra that share edges with six equivalent Ti(1)S6 octahedra and  a faceface with one Ag(1)S6 octahedra. Ag(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form AgS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Ag(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Ag(1) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti6AgS12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.642
_cell_length_b   8.642
_cell_length_c   5.944
_cell_angle_alpha   70.022
_cell_angle_beta   70.022
_cell_angle_gamma   73.058
_symmetry_Int_Tables_number   1
_cell_volume   384.315
_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  0.918  0.585  0.253  1.0
  Ti  Ti1  1  0.756  0.756  0.747  1.0
  Ti  Ti2  1  0.585  0.918  0.253  1.0
  Ti  Ti3  1  0.415  0.082  0.747  1.0
  Ti  Ti4  1  0.244  0.244  0.253  1.0
  Ti  Ti5  1  0.082  0.415  0.747  1.0
  Ag  Ag6  1  0.500  0.500  0.000  1.0
  S  S7  1  0.968  0.304  0.529  1.0
  S  S8  1  0.807  0.471  0.029  1.0
  S  S9  1  0.639  0.639  0.525  1.0
  S  S10  1  0.864  0.864  0.973  1.0
  S  S11  1  0.696  0.032  0.471  1.0
  S  S12  1  0.471  0.807  0.029  1.0
  S  S13  1  0.304  0.968  0.529  1.0
  S  S14  1  0.529  0.193  0.971  1.0
  S  S15  1  0.136  0.136  0.027  1.0
  S  S16  1  0.361  0.361  0.475  1.0
  S  S17  1  0.193  0.529  0.971  1.0
  S  S18  1  0.032  0.696  0.471  1.0
[/CIF]
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