The crystal structure described by Hf3CoS6 crystallizes in the trigonal R-3 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to six equivalent S(1) atoms to form HfS6 octahedra that share corners with six equivalent Co(1)S6 octahedra and edges with six equivalent Hf(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Hf site, Hf(2) is bonded to six equivalent S(1) atoms to form HfS6 octahedra that share corners with three equivalent Co(1)S6 octahedra, edges with three equivalent Hf(1)S6 octahedra, edges with three equivalent Hf(2)S6 octahedra, and  a faceface with one Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. Co(1) is bonded to six equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Hf(1)S6 octahedra, corners with six equivalent Hf(2)S6 octahedra, and faces with two equivalent Hf(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. S(1) is bonded in a rectangular see-saw-like geometry to one Hf(1), two equivalent Hf(2), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3CoS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.773
_cell_length_b   6.773
_cell_length_c   6.773
_cell_angle_alpha   54.247
_cell_angle_beta   54.247
_cell_angle_gamma   54.247
_symmetry_Int_Tables_number   1
_cell_volume   190.219
_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
  Hf  Hf0  1  0.000  0.000  0.000  1.0
  Hf  Hf1  1  0.329  0.329  0.329  1.0
  Hf  Hf2  1  0.671  0.671  0.671  1.0
  Co  Co3  1  0.500  0.500  0.500  1.0
  S  S4  1  0.903  0.582  0.251  1.0
  S  S5  1  0.582  0.251  0.903  1.0
  S  S6  1  0.251  0.903  0.582  1.0
  S  S7  1  0.749  0.097  0.418  1.0
  S  S8  1  0.418  0.749  0.097  1.0
  S  S9  1  0.097  0.418  0.749  1.0
[/CIF]
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The crystal structure described by Hf3CoS6 crystallizes in the trigonal R-3 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to six equivalent S(1) atoms to form HfS6 octahedra that share corners with six equivalent Co(1)S6 octahedra and edges with six equivalent Hf(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Hf site, Hf(2) is bonded to six equivalent S(1) atoms to form HfS6 octahedra that share corners with three equivalent Co(1)S6 octahedra, edges with three equivalent Hf(1)S6 octahedra, edges with three equivalent Hf(2)S6 octahedra, and  a faceface with one Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. Co(1) is bonded to six equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Hf(1)S6 octahedra, corners with six equivalent Hf(2)S6 octahedra, and faces with two equivalent Hf(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. S(1) is bonded in a rectangular see-saw-like geometry to one Hf(1), two equivalent Hf(2), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3CoS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.773
_cell_length_b   6.773
_cell_length_c   6.773
_cell_angle_alpha   54.247
_cell_angle_beta   54.247
_cell_angle_gamma   54.247
_symmetry_Int_Tables_number   1
_cell_volume   190.219
_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
  Hf  Hf0  1  0.000  0.000  0.000  1.0
  Hf  Hf1  1  0.329  0.329  0.329  1.0
  Hf  Hf2  1  0.671  0.671  0.671  1.0
  Co  Co3  1  0.500  0.500  0.500  1.0
  S  S4  1  0.903  0.582  0.251  1.0
  S  S5  1  0.582  0.251  0.903  1.0
  S  S6  1  0.251  0.903  0.582  1.0
  S  S7  1  0.749  0.097  0.418  1.0
  S  S8  1  0.418  0.749  0.097  1.0
  S  S9  1  0.097  0.418  0.749  1.0
[/CIF]
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