data_Nb2NiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   133.49
_cell_angle_beta   133.49
_cell_angle_gamma   67.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2NiHg
_chemical_formula_sum   'Nb2 Ni1 Hg1'
_cell_volume   68.27
_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  Nb1  1  0.0  0.0  0.22  1.0
  Nb  Nb2  1  0.0  0.01  0.11  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.01  0.0  0.11  1.0

data_Nb2NiHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   123.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2NiHg
_chemical_formula_sum   'Nb4 Ni2 Hg2'
_cell_volume   136.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -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
  Nb  Nb0  2  0.0  0.0  0.22  1.0
  Nb  Nb1  2  0.49  0.5  0.1  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Hg  Hg3  2  0.49  0.5  0.1  1.0

Nb Nb Ni Hg
Nb Nb Ni Hg 0 1 o o o 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 
Nb2NiHg is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Nb2NiHg cluster. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to one Nb(2) and one Hg(1) atom. The Nb(1)-Nb(2) bond length is 0.61 Å. The Nb(1)-Hg(1) bond length is 0.61 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Nb(1), one Ni(1), and one Hg(1) atom. The Nb(2)-Ni(1) bond length is 0.53 Å. The Nb(2)-Hg(1) bond length is 0.06 Å. Ni(1) is bonded in a 2-coordinate geometry to one Nb(2) and one Hg(1) atom. The Ni(1)-Hg(1) bond length is 0.53 Å. Hg(1) is bonded in a single-bond geometry to one Nb(1), one Nb(2), and one Ni(1) atom.