The crystal structure described by InV6S8 crystallizes in the trigonal P3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second V site, V(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In(1) is bonded in a distorted trigonal planar geometry to three equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent V(1), two equivalent V(2), and one In(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent V(1) and two equivalent V(2) atoms. In the third S site, S(3) is bonded to six equivalent V(2) atoms to form distorted face-sharing SV6 pentagonal pyramids. In the fourth S site, S(4) is bonded to six equivalent V(1) atoms to form distorted face-sharing SV6 pentagonal pyramids. is represented by the CIF card [CIF]
data_V6InS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.193
_cell_length_b   9.193
_cell_length_c   3.219
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   235.579
_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  0.290  0.445  0.260  1.0
  V  V1  1  0.555  0.845  0.260  1.0
  V  V2  1  0.155  0.710  0.260  1.0
  V  V3  1  0.045  0.222  0.759  1.0
  V  V4  1  0.778  0.823  0.759  1.0
  V  V5  1  0.177  0.955  0.759  1.0
  In  In6  1  0.667  0.333  0.372  1.0
  S  S7  1  0.614  0.627  0.259  1.0
  S  S8  1  0.373  0.987  0.259  1.0
  S  S9  1  0.013  0.386  0.259  1.0
  S  S10  1  0.719  0.041  0.761  1.0
  S  S11  1  0.959  0.678  0.761  1.0
  S  S12  1  0.322  0.281  0.761  1.0
  S  S13  1  1.000  0.000  0.260  1.0
  S  S14  1  0.333  0.667  0.760  1.0
[/CIF]
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The crystal structure described by InV6S8 crystallizes in the trigonal P3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second V site, V(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In(1) is bonded in a distorted trigonal planar geometry to three equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent V(1), two equivalent V(2), and one In(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent V(1) and two equivalent V(2) atoms. In the third S site, S(3) is bonded to six equivalent V(2) atoms to form distorted face-sharing SV6 pentagonal pyramids. In the fourth S site, S(4) is bonded to six equivalent V(1) atoms to form distorted face-sharing SV6 pentagonal pyramids. is represented by the CIF card [CIF]
data_V6InS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.193
_cell_length_b   9.193
_cell_length_c   3.219
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   235.579
_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  0.290  0.445  0.260  1.0
  V  V1  1  0.555  0.845  0.260  1.0
  V  V2  1  0.155  0.710  0.260  1.0
  V  V3  1  0.045  0.222  0.759  1.0
  V  V4  1  0.778  0.823  0.759  1.0
  V  V5  1  0.177  0.955  0.759  1.0
  In  In6  1  0.667  0.333  0.372  1.0
  S  S7  1  0.614  0.627  0.259  1.0
  S  S8  1  0.373  0.987  0.259  1.0
  S  S9  1  0.013  0.386  0.259  1.0
  S  S10  1  0.719  0.041  0.761  1.0
  S  S11  1  0.959  0.678  0.761  1.0
  S  S12  1  0.322  0.281  0.761  1.0
  S  S13  1  1.000  0.000  0.260  1.0
  S  S14  1  0.333  0.667  0.760  1.0
[/CIF]
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