The compound described by InBi2S4Br crystallizes in the monoclinic C2/m space group. In(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form edge-sharing InS6 octahedra. Bi(1) is bonded in a 7-coordinate geometry to two equivalent S(1), three equivalent S(2), and two equivalent Br(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent Bi(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent In(1) and three equivalent Bi(1) atoms. Br(1) is bonded in a distorted square co-planar geometry to four equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_InBi2S4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.684
_cell_length_b   6.684
_cell_length_c   9.032
_cell_angle_alpha   65.167
_cell_angle_beta   65.167
_cell_angle_gamma   34.356
_symmetry_Int_Tables_number   1
_cell_volume   204.520
_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
  In  In0  1  0.000  0.000  0.000  1.0
  Bi  Bi1  1  0.791  0.791  0.743  1.0
  Bi  Bi2  1  0.209  0.209  0.257  1.0
  S  S3  1  0.836  0.836  0.304  1.0
  S  S4  1  0.164  0.164  0.696  1.0
  S  S5  1  0.622  0.622  0.056  1.0
  S  S6  1  0.378  0.378  0.944  1.0
  Br  Br7  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by InBi2S4Br crystallizes in the monoclinic C2/m space group. In(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form edge-sharing InS6 octahedra. Bi(1) is bonded in a 7-coordinate geometry to two equivalent S(1), three equivalent S(2), and two equivalent Br(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent Bi(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent In(1) and three equivalent Bi(1) atoms. Br(1) is bonded in a distorted square co-planar geometry to four equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_InBi2S4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.684
_cell_length_b   6.684
_cell_length_c   9.032
_cell_angle_alpha   65.167
_cell_angle_beta   65.167
_cell_angle_gamma   34.356
_symmetry_Int_Tables_number   1
_cell_volume   204.520
_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
  In  In0  1  0.000  0.000  0.000  1.0
  Bi  Bi1  1  0.791  0.791  0.743  1.0
  Bi  Bi2  1  0.209  0.209  0.257  1.0
  S  S3  1  0.836  0.836  0.304  1.0
  S  S4  1  0.164  0.164  0.696  1.0
  S  S5  1  0.622  0.622  0.056  1.0
  S  S6  1  0.378  0.378  0.944  1.0
  Br  Br7  1  0.500  0.500  0.500  1.0
[/CIF]
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