The structure described by Cu4I3Br is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent I(2), three equivalent I(1), and one Br(1) atom to form CuI5Br octahedra that share corners with three equivalent Cu(2)I4Br2 octahedra, corners with three equivalent Cu(1)I5Br octahedra, edges with five equivalent Cu(1)I5Br octahedra, and edges with seven equivalent Cu(2)I4Br2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Cu site, Cu(2) is bonded to one I(2), three equivalent I(1), and two equivalent Br(1) atoms to form CuI4Br2 octahedra that share corners with three equivalent Cu(2)I4Br2 octahedra, corners with three equivalent Cu(1)I5Br octahedra, edges with five equivalent Cu(2)I4Br2 octahedra, and edges with seven equivalent Cu(1)I5Br octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Cu(1) and three equivalent Cu(2) atoms to form ICu6 octahedra that share corners with three equivalent I(2)Cu6 octahedra, corners with three equivalent Br(1)Cu6 octahedra, edges with three equivalent I(2)Cu6 octahedra, edges with three equivalent Br(1)Cu6 octahedra, and edges with six equivalent I(1)Cu6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second I site, I(2) is bonded to two equivalent Cu(2) and four equivalent Cu(1) atoms to form ICu6 octahedra that share corners with six equivalent I(1)Cu6 octahedra, edges with two equivalent I(2)Cu6 octahedra, edges with four equivalent Br(1)Cu6 octahedra, and edges with six equivalent I(1)Cu6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Br(1) is bonded to two equivalent Cu(1) and four equivalent Cu(2) atoms to form BrCu6 octahedra that share corners with six equivalent I(1)Cu6 octahedra, edges with two equivalent Br(1)Cu6 octahedra, edges with four equivalent I(2)Cu6 octahedra, and edges with six equivalent I(1)Cu6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Cu4I3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.929
_cell_length_b   6.929
_cell_length_c   6.929
_cell_angle_alpha   80.369
_cell_angle_beta   80.369
_cell_angle_gamma   33.628
_symmetry_Int_Tables_number   1
_cell_volume   181.369
_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
  Cu  Cu0  1  0.625  0.625  0.127  1.0
  Cu  Cu1  1  0.375  0.375  0.873  1.0
  Cu  Cu2  1  0.124  0.124  0.624  1.0
  Cu  Cu3  1  0.876  0.876  0.376  1.0
  I  I4  1  0.249  0.249  0.253  1.0
  I  I5  1  0.000  0.000  0.000  1.0
  I  I6  1  0.751  0.751  0.747  1.0
  Br  Br7  1  0.500  0.500  0.500  1.0
[/CIF]
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The structure described by Cu4I3Br is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent I(2), three equivalent I(1), and one Br(1) atom to form CuI5Br octahedra that share corners with three equivalent Cu(2)I4Br2 octahedra, corners with three equivalent Cu(1)I5Br octahedra, edges with five equivalent Cu(1)I5Br octahedra, and edges with seven equivalent Cu(2)I4Br2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Cu site, Cu(2) is bonded to one I(2), three equivalent I(1), and two equivalent Br(1) atoms to form CuI4Br2 octahedra that share corners with three equivalent Cu(2)I4Br2 octahedra, corners with three equivalent Cu(1)I5Br octahedra, edges with five equivalent Cu(2)I4Br2 octahedra, and edges with seven equivalent Cu(1)I5Br octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Cu(1) and three equivalent Cu(2) atoms to form ICu6 octahedra that share corners with three equivalent I(2)Cu6 octahedra, corners with three equivalent Br(1)Cu6 octahedra, edges with three equivalent I(2)Cu6 octahedra, edges with three equivalent Br(1)Cu6 octahedra, and edges with six equivalent I(1)Cu6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second I site, I(2) is bonded to two equivalent Cu(2) and four equivalent Cu(1) atoms to form ICu6 octahedra that share corners with six equivalent I(1)Cu6 octahedra, edges with two equivalent I(2)Cu6 octahedra, edges with four equivalent Br(1)Cu6 octahedra, and edges with six equivalent I(1)Cu6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Br(1) is bonded to two equivalent Cu(1) and four equivalent Cu(2) atoms to form BrCu6 octahedra that share corners with six equivalent I(1)Cu6 octahedra, edges with two equivalent Br(1)Cu6 octahedra, edges with four equivalent I(2)Cu6 octahedra, and edges with six equivalent I(1)Cu6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Cu4I3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.929
_cell_length_b   6.929
_cell_length_c   6.929
_cell_angle_alpha   80.369
_cell_angle_beta   80.369
_cell_angle_gamma   33.628
_symmetry_Int_Tables_number   1
_cell_volume   181.369
_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
  Cu  Cu0  1  0.625  0.625  0.127  1.0
  Cu  Cu1  1  0.375  0.375  0.873  1.0
  Cu  Cu2  1  0.124  0.124  0.624  1.0
  Cu  Cu3  1  0.876  0.876  0.376  1.0
  I  I4  1  0.249  0.249  0.253  1.0
  I  I5  1  0.000  0.000  0.000  1.0
  I  I6  1  0.751  0.751  0.747  1.0
  Br  Br7  1  0.500  0.500  0.500  1.0
[/CIF]
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