The structure described by MgTi6AgS12 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms to form MgS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra, corners with six equivalent Ti(3)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form TiS6 octahedra that share corners with three equivalent Mg(1)S6 octahedra, corners with three equivalent Ag(1)S6 octahedra, edges with three equivalent Ti(2)S6 octahedra, and edges with three equivalent Ti(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. In the second Ti site, Ti(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form TiS6 octahedra that share edges with three equivalent Ti(1)S6 octahedra, edges with three equivalent Ti(3)S6 octahedra,  a faceface with one Mg(1)S6 octahedra, and  a faceface with one Ag(1)S6 octahedra. In the third Ti site, Ti(3) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form TiS6 octahedra that share corners with three equivalent Mg(1)S6 octahedra, 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 45-48°. Ag(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(5) atoms to form distorted AgS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra, corners with six equivalent Ti(3)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Ti(3), and one Ag(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Ti(3), and one Ag(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Ti(3), and one Ag(1) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi6AgS12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.280
_cell_length_b   5.934
_cell_length_c   8.681
_cell_angle_alpha   70.089
_cell_angle_beta   53.745
_cell_angle_gamma   90.033
_symmetry_Int_Tables_number   1
_cell_volume   387.019
_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
  Mg  Mg0  1  0.999  0.999  0.001  1.0
  Ti  Ti1  1  0.082  0.746  0.503  1.0
  Ti  Ti2  1  0.255  0.246  0.489  1.0
  Ti  Ti3  1  0.415  0.746  0.503  1.0
  Ti  Ti4  1  0.583  0.253  0.500  1.0
  Ti  Ti5  1  0.743  0.753  0.513  1.0
  Ti  Ti6  1  0.917  0.253  0.500  1.0
  Ag  Ag7  1  0.500  0.499  0.001  1.0
  S  S8  1  0.029  0.700  0.272  1.0
  S  S9  1  0.192  0.192  0.273  1.0
  S  S10  1  0.361  0.701  0.277  1.0
  S  S11  1  0.134  0.801  0.732  1.0
  S  S12  1  0.300  0.299  0.730  1.0
  S  S13  1  0.534  0.191  0.274  1.0
  S  S14  1  0.698  0.699  0.272  1.0
  S  S15  1  0.464  0.807  0.729  1.0
  S  S16  1  0.865  0.198  0.270  1.0
  S  S17  1  0.637  0.298  0.725  1.0
  S  S18  1  0.807  0.808  0.729  1.0
  S  S19  1  0.969  0.299  0.730  1.0
[/CIF]
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The structure described by MgTi6AgS12 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms to form MgS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra, corners with six equivalent Ti(3)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form TiS6 octahedra that share corners with three equivalent Mg(1)S6 octahedra, corners with three equivalent Ag(1)S6 octahedra, edges with three equivalent Ti(2)S6 octahedra, and edges with three equivalent Ti(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. In the second Ti site, Ti(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form TiS6 octahedra that share edges with three equivalent Ti(1)S6 octahedra, edges with three equivalent Ti(3)S6 octahedra,  a faceface with one Mg(1)S6 octahedra, and  a faceface with one Ag(1)S6 octahedra. In the third Ti site, Ti(3) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form TiS6 octahedra that share corners with three equivalent Mg(1)S6 octahedra, 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 45-48°. Ag(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(5) atoms to form distorted AgS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra, corners with six equivalent Ti(3)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Ti(3), and one Ag(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Ti(3), and one Ag(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Ti(3), and one Ag(1) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi6AgS12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.280
_cell_length_b   5.934
_cell_length_c   8.681
_cell_angle_alpha   70.089
_cell_angle_beta   53.745
_cell_angle_gamma   90.033
_symmetry_Int_Tables_number   1
_cell_volume   387.019
_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
  Mg  Mg0  1  0.999  0.999  0.001  1.0
  Ti  Ti1  1  0.082  0.746  0.503  1.0
  Ti  Ti2  1  0.255  0.246  0.489  1.0
  Ti  Ti3  1  0.415  0.746  0.503  1.0
  Ti  Ti4  1  0.583  0.253  0.500  1.0
  Ti  Ti5  1  0.743  0.753  0.513  1.0
  Ti  Ti6  1  0.917  0.253  0.500  1.0
  Ag  Ag7  1  0.500  0.499  0.001  1.0
  S  S8  1  0.029  0.700  0.272  1.0
  S  S9  1  0.192  0.192  0.273  1.0
  S  S10  1  0.361  0.701  0.277  1.0
  S  S11  1  0.134  0.801  0.732  1.0
  S  S12  1  0.300  0.299  0.730  1.0
  S  S13  1  0.534  0.191  0.274  1.0
  S  S14  1  0.698  0.699  0.272  1.0
  S  S15  1  0.464  0.807  0.729  1.0
  S  S16  1  0.865  0.198  0.270  1.0
  S  S17  1  0.637  0.298  0.725  1.0
  S  S18  1  0.807  0.808  0.729  1.0
  S  S19  1  0.969  0.299  0.730  1.0
[/CIF]
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