The crystal structure described by Cu2IBr is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Cu(1) is bonded to three equivalent I(1) and three equivalent Br(1) atoms to form a mixture of edge and corner-sharing CuI3Br3 octahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to six equivalent Cu(1) atoms to form ICu6 octahedra that share corners with six equivalent Br(1)Cu6 octahedra, edges with six equivalent I(1)Cu6 octahedra, and edges with six equivalent Br(1)Cu6 octahedra. The corner-sharing octahedral tilt angles are 1°. Br(1) is bonded to six equivalent Cu(1) atoms to form BrCu6 octahedra that share corners with six equivalent I(1)Cu6 octahedra, edges with six equivalent I(1)Cu6 octahedra, and edges with six equivalent Br(1)Cu6 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_Cu2IBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.780
_cell_length_b   6.780
_cell_length_c   6.780
_cell_angle_alpha   33.757
_cell_angle_beta   33.757
_cell_angle_gamma   33.757
_symmetry_Int_Tables_number   1
_cell_volume   85.746
_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  0.249  0.249  0.249  1.0
  Cu  Cu1  1  0.751  0.751  0.751  1.0
  I  I2  1  0.000  0.000  0.000  1.0
  Br  Br3  1  0.500  0.500  0.500  1.0
[/CIF]
.
The crystal structure described by Cu2IBr is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Cu(1) is bonded to three equivalent I(1) and three equivalent Br(1) atoms to form a mixture of edge and corner-sharing CuI3Br3 octahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to six equivalent Cu(1) atoms to form ICu6 octahedra that share corners with six equivalent Br(1)Cu6 octahedra, edges with six equivalent I(1)Cu6 octahedra, and edges with six equivalent Br(1)Cu6 octahedra. The corner-sharing octahedral tilt angles are 1°. Br(1) is bonded to six equivalent Cu(1) atoms to form BrCu6 octahedra that share corners with six equivalent I(1)Cu6 octahedra, edges with six equivalent I(1)Cu6 octahedra, and edges with six equivalent Br(1)Cu6 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_Cu2IBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.780
_cell_length_b   6.780
_cell_length_c   6.780
_cell_angle_alpha   33.757
_cell_angle_beta   33.757
_cell_angle_gamma   33.757
_symmetry_Int_Tables_number   1
_cell_volume   85.746
_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  0.249  0.249  0.249  1.0
  Cu  Cu1  1  0.751  0.751  0.751  1.0
  I  I2  1  0.000  0.000  0.000  1.0
  Br  Br3  1  0.500  0.500  0.500  1.0
[/CIF]
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