data_Cd2HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2HgB
_chemical_formula_sum   'Cd2 Hg1 B1'
_cell_volume   80.16
_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  Cd1  1  0.42  0.42  0.42  1.0
  Cd  Cd2  1  0.13  0.13  0.13  1.0
  Hg  Hg3  1  0.71  0.71  0.71  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Cd2HgB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cd2HgB
_chemical_formula_sum   'Cd6 Hg3 B3'
_cell_volume   240.47
_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  0.58  1.0
  Cd  Cd1  3  0.0  0.0  0.87  1.0
  Hg  Hg2  3  0.0  0.0  0.29  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Cd Cd Hg B
Cd Cd Hg B 0 3 o o + 0 3 o + o 0 3 + 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 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o 
HgCd2B crystallizes in the trigonal R3m space group. Hg(1) is bonded in a 10-coordinate geometry to three equivalent Cd(2), four equivalent Cd(1), and three equivalent B(1) atoms. All Hg(1)-Cd(2) bond lengths are 2.99 Å. There are three shorter (2.84 Å) and one longer (3.42 Å) Hg(1)-Cd(1) bond length. All Hg(1)-B(1) bond lengths are 2.84 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 3-coordinate geometry to four equivalent Hg(1) atoms. In the second Cd site, Cd(2) is bonded in a single-bond geometry to three equivalent Hg(1) and one B(1) atom. The Cd(2)-B(1) bond length is 1.58 Å. B(1) is bonded in a single-bond geometry to three equivalent Hg(1) and one Cd(2) atom.