The crystal structure described by In2S3 crystallizes in the monoclinic Cm space group. There are seven inequivalent In sites. In the first In site, In(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(4) atoms. In the second In site, In(2) is bonded in a trigonal non-coplanar geometry to one S(5) and two equivalent S(1) atoms. In the third In site, In(3) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(4) atoms to form InS6 octahedra that share corners with three equivalent In(6)S4 tetrahedra,  an edgeedge with one In(4)S6 octahedra, and edges with two equivalent In(5)S6 octahedra. In the fourth In site, In(4) is bonded to one S(3), one S(8), two equivalent S(4), and two equivalent S(7) atoms to form InS6 octahedra that share  a cornercorner with one In(6)S4 tetrahedra, corners with two equivalent In(7)S4 tetrahedra,  an edgeedge with one In(3)S6 octahedra, and edges with four equivalent In(5)S6 octahedra. In the fifth In site, In(5) is bonded to one S(2), one S(3), one S(4), one S(7), one S(8), and one S(9) atom to form InS6 octahedra that share  a cornercorner with one In(6)S4 tetrahedra, corners with two equivalent In(7)S4 tetrahedra,  an edgeedge with one In(3)S6 octahedra, edges with two equivalent In(4)S6 octahedra, and edges with two equivalent In(5)S6 octahedra. In the sixth In site, In(6) is bonded to one S(6), one S(8), and two equivalent S(1) atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-69°. In the seventh In site, In(7) is bonded to one S(5), one S(9), and two equivalent S(7) atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-62°. There are nine inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one In(2), one In(3), and one In(6) atom. In the second S site, S(2) is bonded to one In(1), one In(3), and two equivalent In(5) atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one In(4) and two equivalent In(5) atoms. In the fourth S site, S(4) is bonded to one In(1), one In(3), one In(4), and one In(5) atom to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the fifth S site, S(5) is bonded in a bent 120 degrees geometry to one In(2) and one In(7) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one In(3) and one In(6) atom. In the seventh S site, S(7) is bonded in a distorted trigonal planar geometry to one In(4), one In(5), and one In(7) atom. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one In(4), one In(6), and two equivalent In(5) atoms. In the ninth S site, S(9) is bonded in a trigonal non-coplanar geometry to one In(7) and two equivalent In(5) atoms. is represented by the CIF card [CIF]
data_In2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.726
_cell_length_b   7.726
_cell_length_c   13.520
_cell_angle_alpha   74.767
_cell_angle_beta   74.767
_cell_angle_gamma   59.337
_symmetry_Int_Tables_number   1
_cell_volume   661.753
_cell_formula_units_Z   4
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  0.706  0.706  0.394  1.0
  In  In1  1  0.805  0.805  0.750  1.0
  In  In2  1  0.003  0.003  0.522  1.0
  In  In3  1  0.255  0.255  0.237  1.0
  In  In4  1  0.248  0.754  0.238  1.0
  In  In5  1  0.290  0.290  0.555  1.0
  In  In6  1  0.754  0.248  0.238  1.0
  In  In7  1  0.794  0.794  0.081  1.0
  S  S8  1  0.629  0.120  0.627  1.0
  S  S9  1  0.893  0.893  0.375  1.0
  S  S10  1  0.120  0.629  0.627  1.0
  S  S11  1  0.117  0.117  0.141  1.0
  S  S12  1  0.890  0.348  0.375  1.0
  S  S13  1  0.873  0.873  0.890  1.0
  S  S14  1  0.107  0.107  0.645  1.0
  S  S15  1  0.348  0.890  0.375  1.0
  S  S16  1  0.142  0.610  0.127  1.0
  S  S17  1  0.610  0.142  0.127  1.0
  S  S18  1  0.378  0.378  0.360  1.0
  S  S19  1  0.602  0.602  0.127  1.0
[/CIF]
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The crystal structure described by In2S3 crystallizes in the monoclinic Cm space group. There are seven inequivalent In sites. In the first In site, In(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(4) atoms. In the second In site, In(2) is bonded in a trigonal non-coplanar geometry to one S(5) and two equivalent S(1) atoms. In the third In site, In(3) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(4) atoms to form InS6 octahedra that share corners with three equivalent In(6)S4 tetrahedra,  an edgeedge with one In(4)S6 octahedra, and edges with two equivalent In(5)S6 octahedra. In the fourth In site, In(4) is bonded to one S(3), one S(8), two equivalent S(4), and two equivalent S(7) atoms to form InS6 octahedra that share  a cornercorner with one In(6)S4 tetrahedra, corners with two equivalent In(7)S4 tetrahedra,  an edgeedge with one In(3)S6 octahedra, and edges with four equivalent In(5)S6 octahedra. In the fifth In site, In(5) is bonded to one S(2), one S(3), one S(4), one S(7), one S(8), and one S(9) atom to form InS6 octahedra that share  a cornercorner with one In(6)S4 tetrahedra, corners with two equivalent In(7)S4 tetrahedra,  an edgeedge with one In(3)S6 octahedra, edges with two equivalent In(4)S6 octahedra, and edges with two equivalent In(5)S6 octahedra. In the sixth In site, In(6) is bonded to one S(6), one S(8), and two equivalent S(1) atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-69°. In the seventh In site, In(7) is bonded to one S(5), one S(9), and two equivalent S(7) atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-62°. There are nine inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one In(2), one In(3), and one In(6) atom. In the second S site, S(2) is bonded to one In(1), one In(3), and two equivalent In(5) atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one In(4) and two equivalent In(5) atoms. In the fourth S site, S(4) is bonded to one In(1), one In(3), one In(4), and one In(5) atom to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the fifth S site, S(5) is bonded in a bent 120 degrees geometry to one In(2) and one In(7) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one In(3) and one In(6) atom. In the seventh S site, S(7) is bonded in a distorted trigonal planar geometry to one In(4), one In(5), and one In(7) atom. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one In(4), one In(6), and two equivalent In(5) atoms. In the ninth S site, S(9) is bonded in a trigonal non-coplanar geometry to one In(7) and two equivalent In(5) atoms. is represented by the CIF card [CIF]
data_In2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.726
_cell_length_b   7.726
_cell_length_c   13.520
_cell_angle_alpha   74.767
_cell_angle_beta   74.767
_cell_angle_gamma   59.337
_symmetry_Int_Tables_number   1
_cell_volume   661.753
_cell_formula_units_Z   4
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  0.706  0.706  0.394  1.0
  In  In1  1  0.805  0.805  0.750  1.0
  In  In2  1  0.003  0.003  0.522  1.0
  In  In3  1  0.255  0.255  0.237  1.0
  In  In4  1  0.248  0.754  0.238  1.0
  In  In5  1  0.290  0.290  0.555  1.0
  In  In6  1  0.754  0.248  0.238  1.0
  In  In7  1  0.794  0.794  0.081  1.0
  S  S8  1  0.629  0.120  0.627  1.0
  S  S9  1  0.893  0.893  0.375  1.0
  S  S10  1  0.120  0.629  0.627  1.0
  S  S11  1  0.117  0.117  0.141  1.0
  S  S12  1  0.890  0.348  0.375  1.0
  S  S13  1  0.873  0.873  0.890  1.0
  S  S14  1  0.107  0.107  0.645  1.0
  S  S15  1  0.348  0.890  0.375  1.0
  S  S16  1  0.142  0.610  0.127  1.0
  S  S17  1  0.610  0.142  0.127  1.0
  S  S18  1  0.378  0.378  0.360  1.0
  S  S19  1  0.602  0.602  0.127  1.0
[/CIF]
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