The material structure described by Ti3CoS6 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 Co(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 Co(1)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, edges with three equivalent Ti(2)S6 octahedra, and  a faceface with one Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. Co(1) is bonded to six equivalent S(1) atoms to form CoS6 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 range from 47-48°. S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3CoS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.632
_cell_length_b   6.632
_cell_length_c   6.632
_cell_angle_alpha   52.861
_cell_angle_beta   52.861
_cell_angle_gamma   52.861
_symmetry_Int_Tables_number   1
_cell_volume   171.719
_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  0.169  0.169  0.169  1.0
  Ti  Ti2  1  0.831  0.831  0.831  1.0
  Co  Co3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.588  0.249  0.916  1.0
  S  S5  1  0.916  0.588  0.249  1.0
  S  S6  1  0.249  0.916  0.588  1.0
  S  S7  1  0.751  0.084  0.412  1.0
  S  S8  1  0.084  0.412  0.751  1.0
  S  S9  1  0.412  0.751  0.084  1.0
[/CIF]
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The material structure described by Ti3CoS6 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 Co(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 Co(1)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, edges with three equivalent Ti(2)S6 octahedra, and  a faceface with one Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. Co(1) is bonded to six equivalent S(1) atoms to form CoS6 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 range from 47-48°. S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3CoS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.632
_cell_length_b   6.632
_cell_length_c   6.632
_cell_angle_alpha   52.861
_cell_angle_beta   52.861
_cell_angle_gamma   52.861
_symmetry_Int_Tables_number   1
_cell_volume   171.719
_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  0.169  0.169  0.169  1.0
  Ti  Ti2  1  0.831  0.831  0.831  1.0
  Co  Co3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.588  0.249  0.916  1.0
  S  S5  1  0.916  0.588  0.249  1.0
  S  S6  1  0.249  0.916  0.588  1.0
  S  S7  1  0.751  0.084  0.412  1.0
  S  S8  1  0.084  0.412  0.751  1.0
  S  S9  1  0.412  0.751  0.084  1.0
[/CIF]
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