data_Nb3Hg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Hg2
_chemical_formula_sum   'Nb3 Hg2'
_cell_volume   106.26
_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  Nb2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.3  0.33  0.7  1.0
  Nb  Nb4  1  0.0  0.66  0.1  1.0
  Hg  Hg0  1  0.3  0.33  0.94  1.0
  Hg  Hg1  1  0.0  0.66  0.85  1.0

data_Nb3Hg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Hg2
_chemical_formula_sum   'Nb3 Hg2'
_cell_volume   106.26
_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
  Nb  Nb1  1  0.0  0.66  0.1  1.0
  Nb  Nb2  1  0.3  0.33  0.7  1.0
  Hg  Hg3  1  0.0  0.66  0.85  1.0
  Hg  Hg4  1  0.3  0.33  0.94  1.0

Nb Nb Nb Hg Hg
Nb Nb Nb Hg Hg 0 4 o - - 0 2 o - o 0 3 o o - 1 3 o o o 2 4 o o - 
Nb3Hg2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Nb3Hg2 cluster. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to one Hg(1) and one Hg(2) atom. The Nb(1)-Hg(1) bond length is 1.49 Å. The Nb(1)-Hg(2) bond length is 1.80 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Hg(1) atom. The Nb(2)-Hg(1) bond length is 1.42 Å. In the third Nb site, Nb(3) is bonded in a single-bond geometry to one Hg(2) atom. The Nb(3)-Hg(2) bond length is 1.42 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a water-like geometry to one Nb(1) and one Nb(2) atom. In the second Hg site, Hg(2) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(3) atom.