data_CrCd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCd2Br
_chemical_formula_sum   'Cr1 Cd2 Br1'
_cell_volume   98.04
_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
  Cr  Cr3  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.83  0.83  0.83  1.0
  Cd  Cd2  1  0.66  0.66  0.66  1.0
  Br  Br0  1  0.49  0.49  0.49  1.0

data_CrCd2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrCd2Br
_chemical_formula_sum   'Cr3 Cd6 Br3'
_cell_volume   294.12
_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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.17  1.0
  Cd  Cd2  3  0.0  0.0  0.34  1.0
  Br  Br3  3  0.0  0.0  0.51  1.0

Cr Cd Cd Br
CrCd2Br crystallizes in the trigonal R3m space group. Cr(1) is bonded to one Cd(1) and three equivalent Cd(2) atoms to form distorted CrCd4 trigonal pyramids that share corners with three equivalent Cd(1)CrCdBr3 trigonal bipyramids, corners with six equivalent Cr(1)Cd4 trigonal pyramids, and edges with three equivalent Br(1)Cd4 trigonal pyramids. The Cr(1)-Cd(1) bond length is 2.16 Å. All Cr(1)-Cd(2) bond lengths are 2.99 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one Cr(1), one Cd(2), and three equivalent Br(1) atoms to form CdCrCdBr3 trigonal bipyramids that share corners with six equivalent Cd(1)CrCdBr3 trigonal bipyramids,  a cornercorner with one Br(1)Cd4 trigonal pyramid, and corners with three equivalent Cr(1)Cd4 trigonal pyramids. The Cd(1)-Cd(2) bond length is 2.16 Å. All Cd(1)-Br(1) bond lengths are 2.99 Å. In the second Cd site, Cd(2) is bonded in a distorted single-bond geometry to three equivalent Cr(1), one Cd(1), and one Br(1) atom. The Cd(2)-Br(1) bond length is 2.16 Å. Br(1) is bonded to one Cd(2) and three equivalent Cd(1) atoms to form BrCd4 trigonal pyramids that share  a cornercorner with one Cd(1)CrCdBr3 trigonal bipyramid, corners with six equivalent Br(1)Cd4 trigonal pyramids, and edges with three equivalent Cr(1)Cd4 trigonal pyramids.