data_CaCd4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd4Br
_chemical_formula_sum   'Ca1 Cd4 Br1'
_cell_volume   163.72
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.43  0.43  0.25  1.0
  Cd  Cd3  1  0.43  0.25  0.43  1.0
  Cd  Cd4  1  0.25  0.43  0.43  1.0
  Cd  Cd5  1  0.25  0.25  0.25  1.0
  Br  Br0  1  0.51  0.51  0.51  1.0

data_CaCd4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   15.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaCd4Br
_chemical_formula_sum   'Ca3 Cd12 Br3'
_cell_volume   491.17
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Cd  Cd1  9  0.12  0.06  0.63  1.0
  Cd  Cd2  3  0.0  0.0  0.75  1.0
  Br  Br3  3  0.0  0.0  0.49  1.0

Ca Cd Cd Cd Cd Br
CaCd4Br crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 10-coordinate geometry to four equivalent Cd(2) and six equivalent Cd(1) atoms. There are three shorter (3.76 Å) and one longer (3.77 Å) Ca(1)-Cd(2) bond length. All Ca(1)-Cd(1) bond lengths are 3.32 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), one Cd(2), two equivalent Cd(1), and one Br(1) atom. The Cd(1)-Cd(2) bond length is 1.94 Å. Both Cd(1)-Cd(1) bond lengths are 1.12 Å. The Cd(1)-Br(1) bond length is 2.21 Å. In the second Cd site, Cd(2) is bonded in a 7-coordinate geometry to four equivalent Ca(1) and three equivalent Cd(1) atoms. Br(1) is bonded in a 3-coordinate geometry to three equivalent Cd(1) atoms.