The structure described by Bi2Cu3S4Br crystallizes in the orthorhombic P2_12_12_1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), and two equivalent S(3) atoms. In the second Cu site, Cu(2) is bonded to one S(1), one S(2), and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with four equivalent Bi(1)S3Br2 square pyramids and corners with two equivalent Cu(2)S4 tetrahedra. In the third Cu site, Cu(3) is bonded in a distorted linear geometry to one S(2) and one S(4) atom. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(4), two equivalent S(1), and two equivalent Br(1) atoms to form BiS3Br2 square pyramids that share corners with four equivalent Cu(2)S4 tetrahedra and edges with two equivalent Bi(1)S3Br2 square pyramids. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to two equivalent S(2), three equivalent S(3), and one Br(1) atom. There are four inequivalent S sites. In the first S site, S(4) is bonded to one Cu(3), two equivalent Cu(2), and one Bi(1) atom to form distorted SCu3Bi tetrahedra that share corners with two equivalent S(4)Cu3Bi tetrahedra and corners with four equivalent S(1)Cu2Bi2 tetrahedra. In the second S site, S(1) is bonded to one Cu(1), one Cu(2), and two equivalent Bi(1) atoms to form distorted SCu2Bi2 tetrahedra that share corners with two equivalent S(1)Cu2Bi2 tetrahedra and corners with four equivalent S(4)Cu3Bi tetrahedra. In the third S site, S(2) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), and two equivalent Bi(2) atoms. In the fourth S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Cu(1) and three equivalent Bi(2) atoms. Br(1) is bonded in a distorted T-shaped geometry to one Bi(2) and two equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3Bi2S4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.040
_cell_length_b   10.462
_cell_length_c   21.062
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   890.349
_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  0.341  0.377  0.125  1.0
  Cu  Cu1  1  0.841  0.623  0.375  1.0
  Cu  Cu2  1  0.659  0.123  0.625  1.0
  Cu  Cu3  1  0.159  0.877  0.875  1.0
  Cu  Cu4  1  0.278  0.771  0.034  1.0
  Cu  Cu5  1  0.778  0.229  0.466  1.0
  Cu  Cu6  1  0.722  0.729  0.534  1.0
  Cu  Cu7  1  0.222  0.271  0.966  1.0
  Cu  Cu8  1  0.940  0.482  0.039  1.0
  Cu  Cu9  1  0.440  0.518  0.461  1.0
  Cu  Cu10  1  0.060  0.018  0.539  1.0
  Cu  Cu11  1  0.560  0.982  0.961  1.0
  Bi  Bi12  1  0.762  0.064  0.125  1.0
  Bi  Bi13  1  0.262  0.936  0.375  1.0
  Bi  Bi14  1  0.238  0.436  0.625  1.0
  Bi  Bi15  1  0.738  0.564  0.875  1.0
  Bi  Bi16  1  0.837  0.639  0.198  1.0
  Bi  Bi17  1  0.337  0.361  0.302  1.0
  Bi  Bi18  1  0.163  0.861  0.698  1.0
  Bi  Bi19  1  0.663  0.139  0.802  1.0
  S  S20  1  0.262  0.198  0.071  1.0
  S  S21  1  0.762  0.802  0.429  1.0
  S  S22  1  0.738  0.302  0.571  1.0
  S  S23  1  0.238  0.698  0.929  1.0
  S  S24  1  0.253  0.592  0.103  1.0
  S  S25  1  0.753  0.408  0.397  1.0
  S  S26  1  0.747  0.908  0.603  1.0
  S  S27  1  0.247  0.092  0.897  1.0
  S  S28  1  0.753  0.387  0.203  1.0
  S  S29  1  0.253  0.613  0.297  1.0
  S  S30  1  0.247  0.113  0.703  1.0
  S  S31  1  0.747  0.887  0.797  1.0
  S  S32  1  0.774  0.883  0.041  1.0
  S  S33  1  0.274  0.117  0.459  1.0
  S  S34  1  0.226  0.617  0.541  1.0
  S  S35  1  0.726  0.383  0.959  1.0
  Br  Br36  1  0.261  0.890  0.199  1.0
  Br  Br37  1  0.761  0.110  0.301  1.0
  Br  Br38  1  0.739  0.610  0.699  1.0
  Br  Br39  1  0.239  0.390  0.801  1.0
[/CIF]
.
The structure described by Bi2Cu3S4Br crystallizes in the orthorhombic P2_12_12_1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), and two equivalent S(3) atoms. In the second Cu site, Cu(2) is bonded to one S(1), one S(2), and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with four equivalent Bi(1)S3Br2 square pyramids and corners with two equivalent Cu(2)S4 tetrahedra. In the third Cu site, Cu(3) is bonded in a distorted linear geometry to one S(2) and one S(4) atom. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(4), two equivalent S(1), and two equivalent Br(1) atoms to form BiS3Br2 square pyramids that share corners with four equivalent Cu(2)S4 tetrahedra and edges with two equivalent Bi(1)S3Br2 square pyramids. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to two equivalent S(2), three equivalent S(3), and one Br(1) atom. There are four inequivalent S sites. In the first S site, S(4) is bonded to one Cu(3), two equivalent Cu(2), and one Bi(1) atom to form distorted SCu3Bi tetrahedra that share corners with two equivalent S(4)Cu3Bi tetrahedra and corners with four equivalent S(1)Cu2Bi2 tetrahedra. In the second S site, S(1) is bonded to one Cu(1), one Cu(2), and two equivalent Bi(1) atoms to form distorted SCu2Bi2 tetrahedra that share corners with two equivalent S(1)Cu2Bi2 tetrahedra and corners with four equivalent S(4)Cu3Bi tetrahedra. In the third S site, S(2) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), and two equivalent Bi(2) atoms. In the fourth S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Cu(1) and three equivalent Bi(2) atoms. Br(1) is bonded in a distorted T-shaped geometry to one Bi(2) and two equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3Bi2S4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.040
_cell_length_b   10.462
_cell_length_c   21.062
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   890.349
_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  0.341  0.377  0.125  1.0
  Cu  Cu1  1  0.841  0.623  0.375  1.0
  Cu  Cu2  1  0.659  0.123  0.625  1.0
  Cu  Cu3  1  0.159  0.877  0.875  1.0
  Cu  Cu4  1  0.278  0.771  0.034  1.0
  Cu  Cu5  1  0.778  0.229  0.466  1.0
  Cu  Cu6  1  0.722  0.729  0.534  1.0
  Cu  Cu7  1  0.222  0.271  0.966  1.0
  Cu  Cu8  1  0.940  0.482  0.039  1.0
  Cu  Cu9  1  0.440  0.518  0.461  1.0
  Cu  Cu10  1  0.060  0.018  0.539  1.0
  Cu  Cu11  1  0.560  0.982  0.961  1.0
  Bi  Bi12  1  0.762  0.064  0.125  1.0
  Bi  Bi13  1  0.262  0.936  0.375  1.0
  Bi  Bi14  1  0.238  0.436  0.625  1.0
  Bi  Bi15  1  0.738  0.564  0.875  1.0
  Bi  Bi16  1  0.837  0.639  0.198  1.0
  Bi  Bi17  1  0.337  0.361  0.302  1.0
  Bi  Bi18  1  0.163  0.861  0.698  1.0
  Bi  Bi19  1  0.663  0.139  0.802  1.0
  S  S20  1  0.262  0.198  0.071  1.0
  S  S21  1  0.762  0.802  0.429  1.0
  S  S22  1  0.738  0.302  0.571  1.0
  S  S23  1  0.238  0.698  0.929  1.0
  S  S24  1  0.253  0.592  0.103  1.0
  S  S25  1  0.753  0.408  0.397  1.0
  S  S26  1  0.747  0.908  0.603  1.0
  S  S27  1  0.247  0.092  0.897  1.0
  S  S28  1  0.753  0.387  0.203  1.0
  S  S29  1  0.253  0.613  0.297  1.0
  S  S30  1  0.247  0.113  0.703  1.0
  S  S31  1  0.747  0.887  0.797  1.0
  S  S32  1  0.774  0.883  0.041  1.0
  S  S33  1  0.274  0.117  0.459  1.0
  S  S34  1  0.226  0.617  0.541  1.0
  S  S35  1  0.726  0.383  0.959  1.0
  Br  Br36  1  0.261  0.890  0.199  1.0
  Br  Br37  1  0.761  0.110  0.301  1.0
  Br  Br38  1  0.739  0.610  0.699  1.0
  Br  Br39  1  0.239  0.390  0.801  1.0
[/CIF]
.