The material structure described by Ti3FeS6 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 Fe(1)S6 octahedra and edges with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. 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 Fe(1)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, edges with three equivalent Ti(2)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 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 48°. S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3FeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.668
_cell_length_b   6.668
_cell_length_c   6.668
_cell_angle_alpha   53.156
_cell_angle_beta   53.156
_cell_angle_gamma   53.156
_symmetry_Int_Tables_number   1
_cell_volume   176.029
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.333  0.333  0.333  1.0
  Ti  Ti2  1  0.667  0.667  0.667  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  S  S4  1  0.915  0.585  0.249  1.0
  S  S5  1  0.585  0.249  0.915  1.0
  S  S6  1  0.249  0.915  0.585  1.0
  S  S7  1  0.751  0.085  0.415  1.0
  S  S8  1  0.415  0.751  0.085  1.0
  S  S9  1  0.085  0.415  0.751  1.0
[/CIF]
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The material structure described by Ti3FeS6 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 Fe(1)S6 octahedra and edges with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. 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 Fe(1)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, edges with three equivalent Ti(2)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 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 48°. S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3FeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.668
_cell_length_b   6.668
_cell_length_c   6.668
_cell_angle_alpha   53.156
_cell_angle_beta   53.156
_cell_angle_gamma   53.156
_symmetry_Int_Tables_number   1
_cell_volume   176.029
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.333  0.333  0.333  1.0
  Ti  Ti2  1  0.667  0.667  0.667  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  S  S4  1  0.915  0.585  0.249  1.0
  S  S5  1  0.585  0.249  0.915  1.0
  S  S6  1  0.249  0.915  0.585  1.0
  S  S7  1  0.751  0.085  0.415  1.0
  S  S8  1  0.415  0.751  0.085  1.0
  S  S9  1  0.085  0.415  0.751  1.0
[/CIF]
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