The crystal structure described by In5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form InS6 octahedra that share corners with three equivalent In(2)S4 tetrahedra and edges with six equivalent In(1)S6 octahedra. In the second In site, In(2) is bonded to four equivalent S(1) atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent In(1) atoms. In the second S site, S(1) is bonded to one In(2) and three equivalent In(1) atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. is represented by the CIF file [CIF]
data_In5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.603
_cell_length_b   7.603
_cell_length_c   7.603
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   310.788
_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
  In  In0  1  0.354  0.882  0.882  1.0
  In  In1  1  0.882  0.354  0.882  1.0
  In  In2  1  0.882  0.882  0.354  1.0
  In  In3  1  0.882  0.882  0.882  1.0
  In  In4  1  0.500  0.500  0.500  1.0
  S  S5  1  0.098  0.634  0.634  1.0
  S  S6  1  0.634  0.098  0.634  1.0
  S  S7  1  0.634  0.634  0.098  1.0
  S  S8  1  0.634  0.634  0.634  1.0
  S  S9  1  0.633  0.122  0.122  1.0
  S  S10  1  0.122  0.633  0.122  1.0
  S  S11  1  0.122  0.122  0.633  1.0
  S  S12  1  0.122  0.122  0.122  1.0
[/CIF]
.
The crystal structure described by In5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form InS6 octahedra that share corners with three equivalent In(2)S4 tetrahedra and edges with six equivalent In(1)S6 octahedra. In the second In site, In(2) is bonded to four equivalent S(1) atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent In(1) atoms. In the second S site, S(1) is bonded to one In(2) and three equivalent In(1) atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. is represented by the CIF file [CIF]
data_In5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.603
_cell_length_b   7.603
_cell_length_c   7.603
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   310.788
_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
  In  In0  1  0.354  0.882  0.882  1.0
  In  In1  1  0.882  0.354  0.882  1.0
  In  In2  1  0.882  0.882  0.354  1.0
  In  In3  1  0.882  0.882  0.882  1.0
  In  In4  1  0.500  0.500  0.500  1.0
  S  S5  1  0.098  0.634  0.634  1.0
  S  S6  1  0.634  0.098  0.634  1.0
  S  S7  1  0.634  0.634  0.098  1.0
  S  S8  1  0.634  0.634  0.634  1.0
  S  S9  1  0.633  0.122  0.122  1.0
  S  S10  1  0.122  0.633  0.122  1.0
  S  S11  1  0.122  0.122  0.633  1.0
  S  S12  1  0.122  0.122  0.122  1.0
[/CIF]
.