data_Al2HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2HgB
_chemical_formula_sum   'Al2 Hg1 B1'
_cell_volume   68.76
_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
  Al  Al0  1  0.0  0.0  0.41  1.0
  Al  Al1  1  0.02  0.0  0.47  1.0
  Hg  Hg3  1  0.02  0.0  0.81  1.0
  B  B2  1  0.0  0.0  0.34  1.0

data_Al2HgB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.04
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2HgB
_chemical_formula_sum   'Al4 Hg2 B2'
_cell_volume   137.51
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+20/567, -y, z'
  3  'x, -y, z'
  4  '-x+20/567, y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+478/893, -y+1/2, z'
  7  'x+1/2, -y+1/2, z'
  8  '-x+478/893, y+1/2, 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
  Al  Al0  2  0.01  0.0  0.41  1.0
  Al  Al1  2  0.02  0.0  0.47  1.0
  Hg  Hg2  2  0.02  0.0  0.81  1.0
  B  B3  2  0.01  0.0  0.34  1.0

Al Al Hg B
Al Al Hg B 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 2 2 o + o 2 2 + o o 
HgAl2B is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one HgAl2B cluster. Hg(1) is bonded in a distorted single-bond geometry to one Al(2) atom. The Hg(1)-Al(2) bond length is 2.62 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted linear geometry to one Al(2) and one B(1) atom. The Al(1)-Al(2) bond length is 0.45 Å. The Al(1)-B(1) bond length is 0.57 Å. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one Hg(1) and one Al(1) atom. B(1) is bonded in a single-bond geometry to one Al(1) atom.