data_Nb3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Hg
_chemical_formula_sum   'Nb3 Hg1'
_cell_volume   74.63
_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  0.48  0.22  0.42  1.0
  Nb  Nb2  1  0.48  0.78  0.42  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.96  0.0  0.0  1.0

data_Nb3Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   112.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Hg
_chemical_formula_sum   'Nb3 Hg1'
_cell_volume   74.63
_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  0.42  0.48  0.22  1.0
  Nb  Nb2  1  0.42  0.48  0.78  1.0
  Hg  Hg3  1  0.0  0.96  0.0  1.0

Nb Nb Nb Hg
Nb Nb Nb Hg 0 2 o o o 0 2 o o + 0 3 - o o 0 3 - o + 0 1 o o o 0 1 o - o 0 0 o o + 1 2 + + o 1 2 + + + 1 3 o + o 1 3 o + + 1 1 o o + 2 3 - o o 
Nb3Hg crystallizes in the triclinic P1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), and two equivalent Hg(1) atoms. Both Nb(1)-Nb(1) bond lengths are 2.84 Å. There is one shorter (2.35 Å) and one longer (2.98 Å) Nb(1)-Nb(2) bond length. There is one shorter (2.65 Å) and one longer (2.89 Å) Nb(1)-Nb(3) bond length. There is one shorter (3.42 Å) and one longer (3.60 Å) Nb(1)-Hg(1) bond length. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), and two equivalent Hg(1) atoms. Both Nb(2)-Nb(2) bond lengths are 2.84 Å. There is one shorter (2.65 Å) and one longer (2.89 Å) Nb(2)-Hg(1) bond length. In the third Nb site, Nb(3) is bonded in a single-bond geometry to two equivalent Nb(1) and one Hg(1) atom. The Nb(3)-Hg(1) bond length is 0.21 Å. Hg(1) is bonded in a single-bond geometry to one Nb(3), two equivalent Nb(1), and two equivalent Nb(2) atoms.