data_HfHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.13
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   104.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHgB2
_chemical_formula_sum   'Hf1 Hg1 B2'
_cell_volume   58.44
_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
  Hf  Hf2  1  0.88  0.0  0.18  1.0
  Hg  Hg3  1  0.59  0.57  0.06  1.0
  B  B0  1  0.11  0.0  0.7  1.0
  B  B1  1  0.3  0.57  0.21  1.0

data_HfHgB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.55
_cell_length_c   5.44
_cell_angle_alpha   104.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHgB2
_chemical_formula_sum   'Hf1 Hg1 B2'
_cell_volume   58.44
_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
  Hf  Hf0  1  0.0  0.12  0.82  1.0
  Hg  Hg1  1  0.43  0.41  0.94  1.0
  B  B2  1  0.0  0.89  0.3  1.0
  B  B3  1  0.43  0.7  0.79  1.0

Hf Hg B B
Hf Hg B B 0 1 o - o 0 1 o o o 0 3 + - o 0 2 + o o 0 2 + o - 0 2 o o - 1 3 o o o 1 2 + + - 1 2 + o - 1 2 o + - 1 2 o o - 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + 2 2 o + o 
HfHgB2 crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 5-coordinate geometry to two equivalent Hg(1), two equivalent B(1), and two equivalent B(2) atoms. There is one shorter (1.73 Å) and one longer (2.07 Å) Hf(1)-Hg(1) bond length. There is one shorter (2.71 Å) and one longer (2.96 Å) Hf(1)-B(1) bond length. There is one shorter (1.99 Å) and one longer (2.29 Å) Hf(1)-B(2) bond length. Hg(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hf(1), one B(1), and one B(2) atom. The Hg(1)-B(1) bond length is 2.64 Å. The Hg(1)-B(2) bond length is 1.47 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Hg(1) atom. In the second B site, B(2) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Hg(1) atom.