The crystal structure described by CsIn5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent S(3), four equivalent S(1), and four equivalent S(2) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second In site, In(2) is bonded to one S(3), two equivalent S(2), and three equivalent S(4) atoms to form a mixture of distorted face, corner, and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 42-60°. In the third In site, In(3) is bonded to one S(3), two equivalent S(4), and three equivalent S(1) atoms to form a mixture of face, corner, and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 42-60°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Cs(1) and three equivalent In(3) atoms. In the second S site, S(2) is bonded to two equivalent Cs(1), one In(1), and two equivalent In(2) atoms to form distorted SCs2In3 trigonal bipyramids that share corners with three equivalent S(2)Cs2In3 trigonal bipyramids, corners with two equivalent S(3)CsIn4 trigonal pyramids, edges with three equivalent S(2)Cs2In3 trigonal bipyramids, and edges with four equivalent S(3)CsIn4 trigonal pyramids. In the third S site, S(3) is bonded to one Cs(1), one In(2), one In(3), and two equivalent In(1) atoms to form distorted SCsIn4 trigonal pyramids that share corners with two equivalent S(2)Cs2In3 trigonal bipyramids, corners with five equivalent S(3)CsIn4 trigonal pyramids, edges with four equivalent S(2)Cs2In3 trigonal bipyramids, and  an edgeedge with one S(3)CsIn4 trigonal pyramid. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent In(3) and three equivalent In(2) atoms. is represented by the CIF file [CIF]
data_CsIn5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.892
_cell_length_b   9.371
_cell_length_c   9.794
_cell_angle_alpha   101.891
_cell_angle_beta   101.460
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   342.225
_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
  Cs  Cs0  1  0.500  0.500  0.000  1.0
  In  In1  1  0.000  0.000  0.000  1.0
  In  In2  1  0.349  0.066  0.698  1.0
  In  In3  1  0.651  0.934  0.302  1.0
  In  In4  1  0.290  0.660  0.581  1.0
  In  In5  1  0.710  0.340  0.419  1.0
  S  S6  1  0.833  0.516  0.666  1.0
  S  S7  1  0.921  0.194  0.842  1.0
  S  S8  1  0.079  0.806  0.158  1.0
  S  S9  1  0.582  0.138  0.163  1.0
  S  S10  1  0.418  0.862  0.837  1.0
  S  S11  1  0.765  0.848  0.529  1.0
  S  S12  1  0.235  0.152  0.471  1.0
  S  S13  1  0.167  0.484  0.334  1.0
[/CIF]
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The crystal structure described by CsIn5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent S(3), four equivalent S(1), and four equivalent S(2) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second In site, In(2) is bonded to one S(3), two equivalent S(2), and three equivalent S(4) atoms to form a mixture of distorted face, corner, and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 42-60°. In the third In site, In(3) is bonded to one S(3), two equivalent S(4), and three equivalent S(1) atoms to form a mixture of face, corner, and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 42-60°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Cs(1) and three equivalent In(3) atoms. In the second S site, S(2) is bonded to two equivalent Cs(1), one In(1), and two equivalent In(2) atoms to form distorted SCs2In3 trigonal bipyramids that share corners with three equivalent S(2)Cs2In3 trigonal bipyramids, corners with two equivalent S(3)CsIn4 trigonal pyramids, edges with three equivalent S(2)Cs2In3 trigonal bipyramids, and edges with four equivalent S(3)CsIn4 trigonal pyramids. In the third S site, S(3) is bonded to one Cs(1), one In(2), one In(3), and two equivalent In(1) atoms to form distorted SCsIn4 trigonal pyramids that share corners with two equivalent S(2)Cs2In3 trigonal bipyramids, corners with five equivalent S(3)CsIn4 trigonal pyramids, edges with four equivalent S(2)Cs2In3 trigonal bipyramids, and  an edgeedge with one S(3)CsIn4 trigonal pyramid. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent In(3) and three equivalent In(2) atoms. is represented by the CIF file [CIF]
data_CsIn5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.892
_cell_length_b   9.371
_cell_length_c   9.794
_cell_angle_alpha   101.891
_cell_angle_beta   101.460
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   342.225
_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
  Cs  Cs0  1  0.500  0.500  0.000  1.0
  In  In1  1  0.000  0.000  0.000  1.0
  In  In2  1  0.349  0.066  0.698  1.0
  In  In3  1  0.651  0.934  0.302  1.0
  In  In4  1  0.290  0.660  0.581  1.0
  In  In5  1  0.710  0.340  0.419  1.0
  S  S6  1  0.833  0.516  0.666  1.0
  S  S7  1  0.921  0.194  0.842  1.0
  S  S8  1  0.079  0.806  0.158  1.0
  S  S9  1  0.582  0.138  0.163  1.0
  S  S10  1  0.418  0.862  0.837  1.0
  S  S11  1  0.765  0.848  0.529  1.0
  S  S12  1  0.235  0.152  0.471  1.0
  S  S13  1  0.167  0.484  0.334  1.0
[/CIF]
.