The material described by In2S3 crystallizes in the monoclinic Cc space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form corner-sharing InS4 tetrahedra. In the second In site, In(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form corner-sharing InS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one In(1) and one In(2) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(1) atoms. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one In(1) and two equivalent In(2) atoms. is represented by the CIF file [CIF]
data_In2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.905
_cell_length_b   6.905
_cell_length_c   6.862
_cell_angle_alpha   80.485
_cell_angle_beta   80.485
_cell_angle_gamma   119.943
_symmetry_Int_Tables_number   1
_cell_volume   267.620
_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
  In  In0  1  0.019  0.185  0.998  1.0
  In  In1  1  0.185  0.019  0.498  1.0
  In  In2  1  0.816  0.331  0.501  1.0
  In  In3  1  0.331  0.816  0.001  1.0
  S  S4  1  0.389  0.549  0.857  1.0
  S  S5  1  0.023  0.859  0.884  1.0
  S  S6  1  0.859  0.023  0.384  1.0
  S  S7  1  0.701  0.214  0.888  1.0
  S  S8  1  0.549  0.389  0.357  1.0
  S  S9  1  0.214  0.701  0.388  1.0
[/CIF]
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The material described by In2S3 crystallizes in the monoclinic Cc space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form corner-sharing InS4 tetrahedra. In the second In site, In(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form corner-sharing InS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one In(1) and one In(2) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(1) atoms. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one In(1) and two equivalent In(2) atoms. is represented by the CIF file [CIF]
data_In2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.905
_cell_length_b   6.905
_cell_length_c   6.862
_cell_angle_alpha   80.485
_cell_angle_beta   80.485
_cell_angle_gamma   119.943
_symmetry_Int_Tables_number   1
_cell_volume   267.620
_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
  In  In0  1  0.019  0.185  0.998  1.0
  In  In1  1  0.185  0.019  0.498  1.0
  In  In2  1  0.816  0.331  0.501  1.0
  In  In3  1  0.331  0.816  0.001  1.0
  S  S4  1  0.389  0.549  0.857  1.0
  S  S5  1  0.023  0.859  0.884  1.0
  S  S6  1  0.859  0.023  0.384  1.0
  S  S7  1  0.701  0.214  0.888  1.0
  S  S8  1  0.549  0.389  0.357  1.0
  S  S9  1  0.214  0.701  0.388  1.0
[/CIF]
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