The crystal structure described by V9InS12 crystallizes in the trigonal R-3 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form a mixture of distorted edge, corner, and face-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the second V site, V(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form a mixture of distorted edge, corner, and face-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the third V site, V(3) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form a mixture of distorted edge, corner, and face-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are two inequivalent In sites. In the first In site, In(1) is bonded in a distorted hexagonal planar geometry to six equivalent S(2) atoms. In the second In site, In(2) is bonded in a distorted hexagonal planar geometry to six equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to two equivalent V(1), two equivalent V(3), and one In(1) atom. In the second S site, S(3) is bonded in a 4-coordinate geometry to one V(1), one V(3), and two equivalent V(2) atoms. In the third S site, S(4) is bonded in a 5-coordinate geometry to one V(1), one V(3), two equivalent V(2), and one In(2) atom. In the fourth S site, S(1) is bonded to two equivalent V(1), two equivalent V(2), and two equivalent V(3) atoms to form distorted face-sharing SV6 pentagonal pyramids. is represented by the CIF file [CIF]
data_V9InS12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.719
_cell_length_b   9.719
_cell_length_c   9.719
_cell_angle_alpha   109.594
_cell_angle_beta   109.594
_cell_angle_gamma   109.594
_symmetry_Int_Tables_number   1
_cell_volume   703.554
_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
  V  V0  1  0.663  0.550  0.039  1.0
  V  V1  1  0.994  0.883  0.373  1.0
  V  V2  1  0.328  0.216  0.705  1.0
  V  V3  1  0.705  0.328  0.216  1.0
  V  V4  1  0.039  0.663  0.550  1.0
  V  V5  1  0.373  0.994  0.883  1.0
  V  V6  1  0.883  0.373  0.994  1.0
  V  V7  1  0.216  0.705  0.328  1.0
  V  V8  1  0.550  0.039  0.663  1.0
  V  V9  1  0.006  0.117  0.627  1.0
  V  V10  1  0.337  0.450  0.961  1.0
  V  V11  1  0.672  0.784  0.295  1.0
  V  V12  1  0.961  0.337  0.450  1.0
  V  V13  1  0.295  0.672  0.784  1.0
  V  V14  1  0.627  0.006  0.117  1.0
  V  V15  1  0.784  0.295  0.672  1.0
  V  V16  1  0.117  0.627  0.006  1.0
  V  V17  1  0.450  0.961  0.337  1.0
  In  In18  1  0.500  0.500  0.500  1.0
  In  In19  1  0.000  0.000  0.000  1.0
  S  S20  1  0.583  0.250  0.916  1.0
  S  S21  1  0.916  0.583  0.250  1.0
  S  S22  1  0.250  0.916  0.583  1.0
  S  S23  1  0.417  0.750  0.084  1.0
  S  S24  1  0.750  0.084  0.417  1.0
  S  S25  1  0.084  0.417  0.750  1.0
  S  S26  1  0.496  0.203  0.549  1.0
  S  S27  1  0.830  0.539  0.882  1.0
  S  S28  1  0.163  0.871  0.216  1.0
  S  S29  1  0.216  0.163  0.871  1.0
  S  S30  1  0.549  0.496  0.203  1.0
  S  S31  1  0.882  0.830  0.539  1.0
  S  S32  1  0.539  0.882  0.830  1.0
  S  S33  1  0.871  0.216  0.163  1.0
  S  S34  1  0.203  0.549  0.496  1.0
  S  S35  1  0.504  0.797  0.451  1.0
  S  S36  1  0.837  0.129  0.784  1.0
  S  S37  1  0.170  0.461  0.118  1.0
  S  S38  1  0.784  0.837  0.129  1.0
  S  S39  1  0.118  0.170  0.461  1.0
  S  S40  1  0.451  0.504  0.797  1.0
  S  S41  1  0.461  0.118  0.170  1.0
  S  S42  1  0.797  0.451  0.504  1.0
  S  S43  1  0.129  0.784  0.837  1.0
[/CIF]
.
The crystal structure described by V9InS12 crystallizes in the trigonal R-3 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form a mixture of distorted edge, corner, and face-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the second V site, V(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form a mixture of distorted edge, corner, and face-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the third V site, V(3) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form a mixture of distorted edge, corner, and face-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are two inequivalent In sites. In the first In site, In(1) is bonded in a distorted hexagonal planar geometry to six equivalent S(2) atoms. In the second In site, In(2) is bonded in a distorted hexagonal planar geometry to six equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to two equivalent V(1), two equivalent V(3), and one In(1) atom. In the second S site, S(3) is bonded in a 4-coordinate geometry to one V(1), one V(3), and two equivalent V(2) atoms. In the third S site, S(4) is bonded in a 5-coordinate geometry to one V(1), one V(3), two equivalent V(2), and one In(2) atom. In the fourth S site, S(1) is bonded to two equivalent V(1), two equivalent V(2), and two equivalent V(3) atoms to form distorted face-sharing SV6 pentagonal pyramids. is represented by the CIF file [CIF]
data_V9InS12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.719
_cell_length_b   9.719
_cell_length_c   9.719
_cell_angle_alpha   109.594
_cell_angle_beta   109.594
_cell_angle_gamma   109.594
_symmetry_Int_Tables_number   1
_cell_volume   703.554
_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
  V  V0  1  0.663  0.550  0.039  1.0
  V  V1  1  0.994  0.883  0.373  1.0
  V  V2  1  0.328  0.216  0.705  1.0
  V  V3  1  0.705  0.328  0.216  1.0
  V  V4  1  0.039  0.663  0.550  1.0
  V  V5  1  0.373  0.994  0.883  1.0
  V  V6  1  0.883  0.373  0.994  1.0
  V  V7  1  0.216  0.705  0.328  1.0
  V  V8  1  0.550  0.039  0.663  1.0
  V  V9  1  0.006  0.117  0.627  1.0
  V  V10  1  0.337  0.450  0.961  1.0
  V  V11  1  0.672  0.784  0.295  1.0
  V  V12  1  0.961  0.337  0.450  1.0
  V  V13  1  0.295  0.672  0.784  1.0
  V  V14  1  0.627  0.006  0.117  1.0
  V  V15  1  0.784  0.295  0.672  1.0
  V  V16  1  0.117  0.627  0.006  1.0
  V  V17  1  0.450  0.961  0.337  1.0
  In  In18  1  0.500  0.500  0.500  1.0
  In  In19  1  0.000  0.000  0.000  1.0
  S  S20  1  0.583  0.250  0.916  1.0
  S  S21  1  0.916  0.583  0.250  1.0
  S  S22  1  0.250  0.916  0.583  1.0
  S  S23  1  0.417  0.750  0.084  1.0
  S  S24  1  0.750  0.084  0.417  1.0
  S  S25  1  0.084  0.417  0.750  1.0
  S  S26  1  0.496  0.203  0.549  1.0
  S  S27  1  0.830  0.539  0.882  1.0
  S  S28  1  0.163  0.871  0.216  1.0
  S  S29  1  0.216  0.163  0.871  1.0
  S  S30  1  0.549  0.496  0.203  1.0
  S  S31  1  0.882  0.830  0.539  1.0
  S  S32  1  0.539  0.882  0.830  1.0
  S  S33  1  0.871  0.216  0.163  1.0
  S  S34  1  0.203  0.549  0.496  1.0
  S  S35  1  0.504  0.797  0.451  1.0
  S  S36  1  0.837  0.129  0.784  1.0
  S  S37  1  0.170  0.461  0.118  1.0
  S  S38  1  0.784  0.837  0.129  1.0
  S  S39  1  0.118  0.170  0.461  1.0
  S  S40  1  0.451  0.504  0.797  1.0
  S  S41  1  0.461  0.118  0.170  1.0
  S  S42  1  0.797  0.451  0.504  1.0
  S  S43  1  0.129  0.784  0.837  1.0
[/CIF]
.