data_ZnCuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCuBr
_chemical_formula_sum   'Zn1 Cu1 Br1'
_cell_volume   69.85
_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
  Zn  Zn2  1  0.27  0.27  0.27  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.63  0.63  0.63  1.0

data_ZnCuBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   11.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnCuBr
_chemical_formula_sum   'Zn3 Cu3 Br3'
_cell_volume   209.55
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Zn  Zn0  3  0.0  0.0  0.73  1.0
  Cu  Cu1  3  0.0  0.0  -0.0  1.0
  Br  Br2  3  0.0  0.0  0.37  1.0

Zn Cu Br
Zn Cu Br 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - o 1 2 - o - 1 2 o - - 
CuZnBr crystallizes in the trigonal R3m space group. Cu(1) is bonded to four equivalent Zn(1) and three equivalent Br(1) atoms to form distorted CuZn4Br3 hexagonal pyramids that share corners with three equivalent Zn(1)Cu4Br3 hexagonal pyramids, corners with six equivalent Cu(1)Zn4Br3 hexagonal pyramids, edges with three equivalent Zn(1)Cu4Br3 hexagonal pyramids, and edges with six equivalent Cu(1)Zn4Br3 hexagonal pyramids. There are three shorter (2.77 Å) and one longer (3.04 Å) Cu(1)-Zn(1) bond length. All Cu(1)-Br(1) bond lengths are 2.69 Å. Zn(1) is bonded to four equivalent Cu(1) and three equivalent Br(1) atoms to form distorted ZnCu4Br3 hexagonal pyramids that share corners with three equivalent Cu(1)Zn4Br3 hexagonal pyramids, corners with six equivalent Zn(1)Cu4Br3 hexagonal pyramids, edges with three equivalent Cu(1)Zn4Br3 hexagonal pyramids, and edges with six equivalent Zn(1)Cu4Br3 hexagonal pyramids. All Zn(1)-Br(1) bond lengths are 2.69 Å. Br(1) is bonded in a hexagonal planar geometry to three equivalent Cu(1) and three equivalent Zn(1) atoms.