The material described by Ti3CoS6 crystallizes in the hexagonal P6_322 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 distorted TiS6 pentagonal pyramids that share corners with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. Co(1) is bonded to six equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Ti(1)S6 pentagonal pyramids. 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   5.760
_cell_length_b   5.760
_cell_length_c   11.438
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   328.649
_cell_formula_units_Z   2
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  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.333  0.667  0.505  1.0
  Ti  Ti3  1  0.667  0.333  0.005  1.0
  Ti  Ti4  1  0.667  0.333  0.495  1.0
  Ti  Ti5  1  0.333  0.667  0.995  1.0
  Co  Co6  1  0.333  0.667  0.250  1.0
  Co  Co7  1  0.667  0.333  0.750  1.0
  S  S8  1  0.330  0.988  0.131  1.0
  S  S9  1  0.012  0.342  0.131  1.0
  S  S10  1  0.670  0.012  0.631  1.0
  S  S11  1  0.988  0.330  0.869  1.0
  S  S12  1  0.658  0.670  0.131  1.0
  S  S13  1  0.988  0.658  0.631  1.0
  S  S14  1  0.342  0.012  0.869  1.0
  S  S15  1  0.012  0.670  0.369  1.0
  S  S16  1  0.342  0.330  0.631  1.0
  S  S17  1  0.658  0.988  0.369  1.0
  S  S18  1  0.670  0.658  0.869  1.0
  S  S19  1  0.330  0.342  0.369  1.0
[/CIF]
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The material described by Ti3CoS6 crystallizes in the hexagonal P6_322 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 distorted TiS6 pentagonal pyramids that share corners with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. Co(1) is bonded to six equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Ti(1)S6 pentagonal pyramids. 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   5.760
_cell_length_b   5.760
_cell_length_c   11.438
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   328.649
_cell_formula_units_Z   2
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  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.333  0.667  0.505  1.0
  Ti  Ti3  1  0.667  0.333  0.005  1.0
  Ti  Ti4  1  0.667  0.333  0.495  1.0
  Ti  Ti5  1  0.333  0.667  0.995  1.0
  Co  Co6  1  0.333  0.667  0.250  1.0
  Co  Co7  1  0.667  0.333  0.750  1.0
  S  S8  1  0.330  0.988  0.131  1.0
  S  S9  1  0.012  0.342  0.131  1.0
  S  S10  1  0.670  0.012  0.631  1.0
  S  S11  1  0.988  0.330  0.869  1.0
  S  S12  1  0.658  0.670  0.131  1.0
  S  S13  1  0.988  0.658  0.631  1.0
  S  S14  1  0.342  0.012  0.869  1.0
  S  S15  1  0.012  0.670  0.369  1.0
  S  S16  1  0.342  0.330  0.631  1.0
  S  S17  1  0.658  0.988  0.369  1.0
  S  S18  1  0.670  0.658  0.869  1.0
  S  S19  1  0.330  0.342  0.369  1.0
[/CIF]
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