The structure described by V3FeS6 crystallizes in the trigonal R-3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with three equivalent Fe(1)S6 octahedra, edges with three equivalent V(1)S6 octahedra, edges with three equivalent V(2)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second V site, V(2) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Fe(1)S6 octahedra and edges with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent V(1)S6 octahedra, corners with six equivalent V(2)S6 octahedra, and faces with two equivalent V(1)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 V(2), two equivalent V(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_V3FeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.595
_cell_length_b   5.595
_cell_length_c   6.432
_cell_angle_alpha   90.000
_cell_angle_beta   64.222
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   150.780
_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
  V  V0  1  0.662  0.331  0.007  1.0
  V  V1  1  0.338  0.669  0.993  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  S  S4  1  0.157  0.247  0.261  1.0
  S  S5  1  0.829  0.581  0.261  1.0
  S  S6  1  0.491  0.910  0.261  1.0
  S  S7  1  0.843  0.753  0.739  1.0
  S  S8  1  0.171  0.419  0.739  1.0
  S  S9  1  0.509  0.090  0.739  1.0
[/CIF]
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The structure described by V3FeS6 crystallizes in the trigonal R-3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with three equivalent Fe(1)S6 octahedra, edges with three equivalent V(1)S6 octahedra, edges with three equivalent V(2)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second V site, V(2) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Fe(1)S6 octahedra and edges with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent V(1)S6 octahedra, corners with six equivalent V(2)S6 octahedra, and faces with two equivalent V(1)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 V(2), two equivalent V(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_V3FeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.595
_cell_length_b   5.595
_cell_length_c   6.432
_cell_angle_alpha   90.000
_cell_angle_beta   64.222
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   150.780
_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
  V  V0  1  0.662  0.331  0.007  1.0
  V  V1  1  0.338  0.669  0.993  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  S  S4  1  0.157  0.247  0.261  1.0
  S  S5  1  0.829  0.581  0.261  1.0
  S  S6  1  0.491  0.910  0.261  1.0
  S  S7  1  0.843  0.753  0.739  1.0
  S  S8  1  0.171  0.419  0.739  1.0
  S  S9  1  0.509  0.090  0.739  1.0
[/CIF]
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