The material described by Cu3Bi2S3Br2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent Br(2) atoms. In the second Cu site, Cu(2) is bonded to one S(3), two equivalent S(2), and one Br(2) atom to form corner-sharing CuS3Br tetrahedra. In the third Cu site, Cu(3) is bonded in a trigonal planar geometry to one S(3) and two equivalent S(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(3), two equivalent Br(1), and two equivalent Br(2) atoms. In the second Bi site, Bi(2) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent Br(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1), two equivalent Cu(3), and one Bi(1) atom to form distorted SCu4Bi trigonal bipyramids that share corners with four equivalent S(3)Cu2Bi2 tetrahedra and corners with four equivalent S(1)Cu4Bi trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Cu(2) and two equivalent Bi(2) atoms to form a mixture of corner and edge-sharing SCu2Bi2 tetrahedra. In the third S site, S(3) is bonded to one Cu(2), one Cu(3), and two equivalent Bi(1) atoms to form SCu2Bi2 tetrahedra that share corners with two equivalent S(2)Cu2Bi2 tetrahedra, corners with two equivalent S(3)Cu2Bi2 tetrahedra, and corners with four equivalent S(1)Cu4Bi trigonal bipyramids. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to two equivalent Bi(1) and two equivalent Bi(2) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Cu(2), two equivalent Cu(1), and two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_Cu3Bi2S3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   30.247
_cell_length_b   3.820
_cell_length_c   8.184
_cell_angle_alpha   88.199
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   945.115
_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
  Cu  Cu0  1  0.281  0.500  0.708  1.0
  Cu  Cu1  1  0.719  0.500  0.292  1.0
  Cu  Cu2  1  0.781  0.500  0.792  1.0
  Cu  Cu3  1  0.219  0.500  0.208  1.0
  Cu  Cu4  1  0.397  0.002  0.445  1.0
  Cu  Cu5  1  0.603  0.998  0.555  1.0
  Cu  Cu6  1  0.897  0.998  0.055  1.0
  Cu  Cu7  1  0.103  0.002  0.945  1.0
  Cu  Cu8  1  0.230  0.001  0.909  1.0
  Cu  Cu9  1  0.770  0.999  0.091  1.0
  Cu  Cu10  1  0.730  0.999  0.591  1.0
  Cu  Cu11  1  0.270  0.001  0.409  1.0
  Bi  Bi12  1  0.349  0.504  0.059  1.0
  Bi  Bi13  1  0.651  0.496  0.941  1.0
  Bi  Bi14  1  0.849  0.496  0.441  1.0
  Bi  Bi15  1  0.151  0.504  0.559  1.0
  Bi  Bi16  1  0.495  0.403  0.727  1.0
  Bi  Bi17  1  0.995  0.597  0.773  1.0
  Bi  Bi18  1  0.505  0.597  0.273  1.0
  Bi  Bi19  1  0.005  0.403  0.227  1.0
  S  S20  1  0.262  0.498  0.984  1.0
  S  S21  1  0.738  0.502  0.016  1.0
  S  S22  1  0.762  0.502  0.516  1.0
  S  S23  1  0.238  0.498  0.484  1.0
  S  S24  1  0.437  0.500  0.477  1.0
  S  S25  1  0.563  0.500  0.523  1.0
  S  S26  1  0.937  0.500  0.023  1.0
  S  S27  1  0.063  0.500  0.977  1.0
  S  S28  1  0.336  0.994  0.285  1.0
  S  S29  1  0.664  0.006  0.715  1.0
  S  S30  1  0.836  0.006  0.215  1.0
  S  S31  1  0.164  0.994  0.785  1.0
  Br  Br32  1  0.437  0.998  0.028  1.0
  Br  Br33  1  0.563  0.002  0.972  1.0
  Br  Br34  1  0.937  0.002  0.472  1.0
  Br  Br35  1  0.063  0.998  0.528  1.0
  Br  Br36  1  0.342  0.003  0.722  1.0
  Br  Br37  1  0.658  0.997  0.278  1.0
  Br  Br38  1  0.842  0.997  0.778  1.0
  Br  Br39  1  0.158  0.003  0.222  1.0
[/CIF]
.
The material described by Cu3Bi2S3Br2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent Br(2) atoms. In the second Cu site, Cu(2) is bonded to one S(3), two equivalent S(2), and one Br(2) atom to form corner-sharing CuS3Br tetrahedra. In the third Cu site, Cu(3) is bonded in a trigonal planar geometry to one S(3) and two equivalent S(1) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(3), two equivalent Br(1), and two equivalent Br(2) atoms. In the second Bi site, Bi(2) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent Br(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1), two equivalent Cu(3), and one Bi(1) atom to form distorted SCu4Bi trigonal bipyramids that share corners with four equivalent S(3)Cu2Bi2 tetrahedra and corners with four equivalent S(1)Cu4Bi trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Cu(2) and two equivalent Bi(2) atoms to form a mixture of corner and edge-sharing SCu2Bi2 tetrahedra. In the third S site, S(3) is bonded to one Cu(2), one Cu(3), and two equivalent Bi(1) atoms to form SCu2Bi2 tetrahedra that share corners with two equivalent S(2)Cu2Bi2 tetrahedra, corners with two equivalent S(3)Cu2Bi2 tetrahedra, and corners with four equivalent S(1)Cu4Bi trigonal bipyramids. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to two equivalent Bi(1) and two equivalent Bi(2) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Cu(2), two equivalent Cu(1), and two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_Cu3Bi2S3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   30.247
_cell_length_b   3.820
_cell_length_c   8.184
_cell_angle_alpha   88.199
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   945.115
_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
  Cu  Cu0  1  0.281  0.500  0.708  1.0
  Cu  Cu1  1  0.719  0.500  0.292  1.0
  Cu  Cu2  1  0.781  0.500  0.792  1.0
  Cu  Cu3  1  0.219  0.500  0.208  1.0
  Cu  Cu4  1  0.397  0.002  0.445  1.0
  Cu  Cu5  1  0.603  0.998  0.555  1.0
  Cu  Cu6  1  0.897  0.998  0.055  1.0
  Cu  Cu7  1  0.103  0.002  0.945  1.0
  Cu  Cu8  1  0.230  0.001  0.909  1.0
  Cu  Cu9  1  0.770  0.999  0.091  1.0
  Cu  Cu10  1  0.730  0.999  0.591  1.0
  Cu  Cu11  1  0.270  0.001  0.409  1.0
  Bi  Bi12  1  0.349  0.504  0.059  1.0
  Bi  Bi13  1  0.651  0.496  0.941  1.0
  Bi  Bi14  1  0.849  0.496  0.441  1.0
  Bi  Bi15  1  0.151  0.504  0.559  1.0
  Bi  Bi16  1  0.495  0.403  0.727  1.0
  Bi  Bi17  1  0.995  0.597  0.773  1.0
  Bi  Bi18  1  0.505  0.597  0.273  1.0
  Bi  Bi19  1  0.005  0.403  0.227  1.0
  S  S20  1  0.262  0.498  0.984  1.0
  S  S21  1  0.738  0.502  0.016  1.0
  S  S22  1  0.762  0.502  0.516  1.0
  S  S23  1  0.238  0.498  0.484  1.0
  S  S24  1  0.437  0.500  0.477  1.0
  S  S25  1  0.563  0.500  0.523  1.0
  S  S26  1  0.937  0.500  0.023  1.0
  S  S27  1  0.063  0.500  0.977  1.0
  S  S28  1  0.336  0.994  0.285  1.0
  S  S29  1  0.664  0.006  0.715  1.0
  S  S30  1  0.836  0.006  0.215  1.0
  S  S31  1  0.164  0.994  0.785  1.0
  Br  Br32  1  0.437  0.998  0.028  1.0
  Br  Br33  1  0.563  0.002  0.972  1.0
  Br  Br34  1  0.937  0.002  0.472  1.0
  Br  Br35  1  0.063  0.998  0.528  1.0
  Br  Br36  1  0.342  0.003  0.722  1.0
  Br  Br37  1  0.658  0.997  0.278  1.0
  Br  Br38  1  0.842  0.997  0.778  1.0
  Br  Br39  1  0.158  0.003  0.222  1.0
[/CIF]
.