The compound described by In5S5Cl crystallizes in the monoclinic P2_1/m space group. There are five inequivalent In sites. In the first In site, In(1) is bonded to one S(5), two equivalent S(2), and three equivalent S(1) atoms to form edge-sharing InS6 octahedra. In the second In site, In(2) is bonded to one S(3), three equivalent S(4), and two equivalent Cl(1) atoms to form edge-sharing InS4Cl2 octahedra. In the third In site, In(3) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(5) atoms. In the fourth In site, In(4) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(3) atoms. In the fifth In site, In(5) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(5), and two equivalent Cl(1) atoms. There are five inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one In(4) and three equivalent In(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one In(3) and two equivalent In(1) atoms. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(4) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one In(5) and three equivalent In(2) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one In(1), two equivalent In(3), and two equivalent In(5) atoms. Cl(1) is bonded in an L-shaped geometry to two equivalent In(2) and two equivalent In(5) atoms. is represented by the CIF card [CIF]
data_In5S5Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.936
_cell_length_b   8.984
_cell_length_c   15.227
_cell_angle_alpha   86.312
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.284
_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  0.250  0.657  0.554  1.0
  In  In1  1  0.750  0.343  0.446  1.0
  In  In2  1  0.250  0.136  0.937  1.0
  In  In3  1  0.750  0.864  0.063  1.0
  In  In4  1  0.750  0.956  0.645  1.0
  In  In5  1  0.250  0.044  0.355  1.0
  In  In6  1  0.750  0.238  0.709  1.0
  In  In7  1  0.250  0.762  0.291  1.0
  In  In8  1  0.750  0.630  0.843  1.0
  In  In9  1  0.250  0.370  0.157  1.0
  S  S10  1  0.750  0.465  0.599  1.0
  S  S11  1  0.250  0.535  0.401  1.0
  S  S12  1  0.750  0.833  0.501  1.0
  S  S13  1  0.250  0.167  0.499  1.0
  S  S14  1  0.250  0.317  0.800  1.0
  S  S15  1  0.750  0.683  0.200  1.0
  S  S16  1  0.750  0.966  0.900  1.0
  S  S17  1  0.250  0.034  0.100  1.0
  S  S18  1  0.250  0.791  0.703  1.0
  S  S19  1  0.750  0.209  0.297  1.0
  Cl  Cl20  1  0.750  0.327  0.993  1.0
  Cl  Cl21  1  0.250  0.673  0.007  1.0
[/CIF]
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The compound described by In5S5Cl crystallizes in the monoclinic P2_1/m space group. There are five inequivalent In sites. In the first In site, In(1) is bonded to one S(5), two equivalent S(2), and three equivalent S(1) atoms to form edge-sharing InS6 octahedra. In the second In site, In(2) is bonded to one S(3), three equivalent S(4), and two equivalent Cl(1) atoms to form edge-sharing InS4Cl2 octahedra. In the third In site, In(3) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(5) atoms. In the fourth In site, In(4) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(3) atoms. In the fifth In site, In(5) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(5), and two equivalent Cl(1) atoms. There are five inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one In(4) and three equivalent In(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one In(3) and two equivalent In(1) atoms. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(4) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one In(5) and three equivalent In(2) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one In(1), two equivalent In(3), and two equivalent In(5) atoms. Cl(1) is bonded in an L-shaped geometry to two equivalent In(2) and two equivalent In(5) atoms. is represented by the CIF card [CIF]
data_In5S5Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.936
_cell_length_b   8.984
_cell_length_c   15.227
_cell_angle_alpha   86.312
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.284
_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  0.250  0.657  0.554  1.0
  In  In1  1  0.750  0.343  0.446  1.0
  In  In2  1  0.250  0.136  0.937  1.0
  In  In3  1  0.750  0.864  0.063  1.0
  In  In4  1  0.750  0.956  0.645  1.0
  In  In5  1  0.250  0.044  0.355  1.0
  In  In6  1  0.750  0.238  0.709  1.0
  In  In7  1  0.250  0.762  0.291  1.0
  In  In8  1  0.750  0.630  0.843  1.0
  In  In9  1  0.250  0.370  0.157  1.0
  S  S10  1  0.750  0.465  0.599  1.0
  S  S11  1  0.250  0.535  0.401  1.0
  S  S12  1  0.750  0.833  0.501  1.0
  S  S13  1  0.250  0.167  0.499  1.0
  S  S14  1  0.250  0.317  0.800  1.0
  S  S15  1  0.750  0.683  0.200  1.0
  S  S16  1  0.750  0.966  0.900  1.0
  S  S17  1  0.250  0.034  0.100  1.0
  S  S18  1  0.250  0.791  0.703  1.0
  S  S19  1  0.750  0.209  0.297  1.0
  Cl  Cl20  1  0.750  0.327  0.993  1.0
  Cl  Cl21  1  0.250  0.673  0.007  1.0
[/CIF]
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