data_KHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgB2
_chemical_formula_sum   'K1 Hg1 B2'
_cell_volume   69.33
_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
  K  K3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.26  0.26  0.26  1.0
  B  B0  1  0.89  0.89  0.89  1.0
  B  B1  1  0.63  0.63  0.63  1.0

data_KHgB2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   11.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KHgB2
_chemical_formula_sum   'K3 Hg3 B6'
_cell_volume   208.0
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.74  1.0
  B  B2  3  0.0  0.0  0.11  1.0
  B  B3  3  0.0  0.0  0.37  1.0

K Hg B B
KHgB2 crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to four equivalent Hg(1), one B(1), and three equivalent B(2) atoms. There are three shorter (2.79 Å) and one longer (2.94 Å) K(1)-Hg(1) bond length. The K(1)-B(1) bond length is 1.23 Å. All K(1)-B(2) bond lengths are 2.69 Å. Hg(1) is bonded in a 10-coordinate geometry to four equivalent K(1), three equivalent B(1), and three equivalent B(2) atoms. All Hg(1)-B(1) bond lengths are 2.69 Å. All Hg(1)-B(2) bond lengths are 2.69 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one K(1) and three equivalent Hg(1) atoms. In the second B site, B(2) is bonded in a distorted hexagonal planar geometry to three equivalent K(1) and three equivalent Hg(1) atoms.