The material structure described by In5S5Br crystallizes in the orthorhombic Pmn2_1 space group. There are five inequivalent In sites. In the first In site, In(1) is bonded to one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms to form InS6 octahedra that share edges with two equivalent In(2)S4Br2 octahedra and edges with two equivalent In(1)S6 octahedra. In the second In site, In(2) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent Br(1) atoms to form InS4Br2 octahedra that share edges with two equivalent In(2)S4Br2 octahedra and edges with two equivalent In(1)S6 octahedra. In the third In site, In(3) is bonded in a 3-coordinate geometry to one S(4) 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(2) atoms. In the fifth In site, In(5) is bonded in a 3-coordinate geometry to two equivalent S(4) and one Br(1) atom. 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(2), one In(4), and two equivalent In(1) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(4) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent In(2) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one In(3), two equivalent In(1), and two equivalent In(5) atoms. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent In(3) atoms. Br(1) is bonded in a distorted trigonal non-coplanar geometry to one In(5) and two equivalent In(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_In5S5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.957
_cell_length_b   9.148
_cell_length_c   15.107
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   546.917
_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  0.000  0.884  0.402  1.0
  In  In1  1  0.500  0.116  0.902  1.0
  In  In2  1  0.500  0.605  0.527  1.0
  In  In3  1  0.000  0.395  0.027  1.0
  In  In4  1  0.500  0.185  0.303  1.0
  In  In5  1  0.000  0.815  0.803  1.0
  In  In6  1  0.500  0.478  0.256  1.0
  In  In7  1  0.000  0.522  0.756  1.0
  In  In8  1  0.500  0.865  0.105  1.0
  In  In9  1  0.000  0.135  0.605  1.0
  S  S10  1  0.500  0.698  0.362  1.0
  S  S11  1  0.000  0.302  0.862  1.0
  S  S12  1  0.500  0.437  0.663  1.0
  S  S13  1  0.000  0.563  0.163  1.0
  S  S14  1  0.000  0.771  0.563  1.0
  S  S15  1  0.500  0.229  0.063  1.0
  S  S16  1  0.500  0.059  0.453  1.0
  S  S17  1  0.000  0.941  0.953  1.0
  S  S18  1  0.000  0.028  0.252  1.0
  S  S19  1  0.500  0.972  0.752  1.0
  Br  Br20  1  0.000  0.401  0.461  1.0
  Br  Br21  1  0.500  0.599  0.961  1.0
[/CIF]
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The material structure described by In5S5Br crystallizes in the orthorhombic Pmn2_1 space group. There are five inequivalent In sites. In the first In site, In(1) is bonded to one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms to form InS6 octahedra that share edges with two equivalent In(2)S4Br2 octahedra and edges with two equivalent In(1)S6 octahedra. In the second In site, In(2) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent Br(1) atoms to form InS4Br2 octahedra that share edges with two equivalent In(2)S4Br2 octahedra and edges with two equivalent In(1)S6 octahedra. In the third In site, In(3) is bonded in a 3-coordinate geometry to one S(4) 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(2) atoms. In the fifth In site, In(5) is bonded in a 3-coordinate geometry to two equivalent S(4) and one Br(1) atom. 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(2), one In(4), and two equivalent In(1) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(4) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent In(2) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one In(3), two equivalent In(1), and two equivalent In(5) atoms. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent In(3) atoms. Br(1) is bonded in a distorted trigonal non-coplanar geometry to one In(5) and two equivalent In(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_In5S5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.957
_cell_length_b   9.148
_cell_length_c   15.107
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   546.917
_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  0.000  0.884  0.402  1.0
  In  In1  1  0.500  0.116  0.902  1.0
  In  In2  1  0.500  0.605  0.527  1.0
  In  In3  1  0.000  0.395  0.027  1.0
  In  In4  1  0.500  0.185  0.303  1.0
  In  In5  1  0.000  0.815  0.803  1.0
  In  In6  1  0.500  0.478  0.256  1.0
  In  In7  1  0.000  0.522  0.756  1.0
  In  In8  1  0.500  0.865  0.105  1.0
  In  In9  1  0.000  0.135  0.605  1.0
  S  S10  1  0.500  0.698  0.362  1.0
  S  S11  1  0.000  0.302  0.862  1.0
  S  S12  1  0.500  0.437  0.663  1.0
  S  S13  1  0.000  0.563  0.163  1.0
  S  S14  1  0.000  0.771  0.563  1.0
  S  S15  1  0.500  0.229  0.063  1.0
  S  S16  1  0.500  0.059  0.453  1.0
  S  S17  1  0.000  0.941  0.953  1.0
  S  S18  1  0.000  0.028  0.252  1.0
  S  S19  1  0.500  0.972  0.752  1.0
  Br  Br20  1  0.000  0.401  0.461  1.0
  Br  Br21  1  0.500  0.599  0.961  1.0
[/CIF]
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