data_CdAuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAuBr2
_chemical_formula_sum   'Cd1 Au1 Br2'
_cell_volume   96.19
_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
  Cd  Cd3  1  0.64  0.64  0.64  1.0
  Au  Au0  1  0.82  0.82  0.82  1.0
  Br  Br1  1  0.45  0.45  0.45  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_CdAuBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdAuBr2
_chemical_formula_sum   'Cd3 Au3 Br6'
_cell_volume   288.56
_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
  Cd  Cd0  3  0.0  0.0  0.36  1.0
  Au  Au1  3  0.0  0.0  0.18  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.55  1.0

Cd Au Br Br
AuCdBr2 crystallizes in the trigonal R3m space group. Au(1) is bonded in a 5-coordinate geometry to one Cd(1), one Br(2), and three equivalent Br(1) atoms. The Au(1)-Cd(1) bond length is 2.29 Å. The Au(1)-Br(2) bond length is 2.29 Å. All Au(1)-Br(1) bond lengths are 2.99 Å. Cd(1) is bonded to one Au(1), one Br(1), and three equivalent Br(2) atoms to form distorted CdAuBr4 trigonal bipyramids that share corners with six equivalent Cd(1)AuBr4 trigonal bipyramids and  a cornercorner with one Br(2)Cd3Au trigonal pyramid. The Cd(1)-Br(1) bond length is 2.29 Å. All Cd(1)-Br(2) bond lengths are 2.99 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to three equivalent Au(1) and one Cd(1) atom. In the second Br site, Br(2) is bonded to one Au(1) and three equivalent Cd(1) atoms to form BrCd3Au trigonal pyramids that share  a cornercorner with one Cd(1)AuBr4 trigonal bipyramid and corners with six equivalent Br(2)Cd3Au trigonal pyramids.