data_NbAl2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.14
_cell_angle_alpha   102.84
_cell_angle_beta   102.84
_cell_angle_gamma   34.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Hg
_chemical_formula_sum   'Nb1 Al2 Hg1'
_cell_volume   72.81
_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
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.51  0.0  0.88  1.0
  Al  Al1  1  0.92  0.0  0.12  1.0
  Hg  Hg2  1  0.22  0.0  0.5  1.0

data_NbAl2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   5.05
_cell_length_c   5.14
_cell_angle_alpha   102.84
_cell_angle_beta   90.0
_cell_angle_gamma   107.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Hg
_chemical_formula_sum   'Nb1 Al2 Hg1'
_cell_volume   72.81
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.08  0.88  1.0
  Al  Al2  1  0.0  0.49  0.12  1.0
  Hg  Hg3  1  0.0  0.78  0.5  1.0

Nb Al Al Hg
NbHgAl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NbHgAl2 cluster. Nb(1) is bonded in a single-bond geometry to one Al(2) atom. The Nb(1)-Al(2) bond length is 0.81 Å. Hg(1) is bonded in a distorted linear geometry to one Al(1) and one Al(2) atom. The Hg(1)-Al(1) bond length is 2.17 Å. The Hg(1)-Al(2) bond length is 2.17 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Hg(1) atom. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one Nb(1) and one Hg(1) atom.