data_NbHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58
_cell_length_b   7.58
_cell_length_c   4.93
_cell_angle_alpha   107.95
_cell_angle_beta   107.95
_cell_angle_gamma   24.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHg2Br
_chemical_formula_sum   'Nb1 Hg2 Br1'
_cell_volume   109.4
_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  0.87  0.0  0.42  1.0
  Hg  Hg1  1  0.96  0.0  0.57  1.0
  Hg  Hg2  1  0.94  0.0  0.61  1.0
  Br  Br0  1  0.41  0.0  0.1  1.0

data_NbHg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.93
_cell_length_c   7.58
_cell_angle_alpha   107.95
_cell_angle_beta   102.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHg2Br
_chemical_formula_sum   'Nb1 Hg2 Br1'
_cell_volume   109.4
_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  0.42  0.87  1.0
  Hg  Hg1  1  0.0  0.57  0.96  1.0
  Hg  Hg2  1  0.0  0.61  0.94  1.0
  Br  Br3  1  0.0  0.1  0.41  1.0

Nb Hg Hg Br
NbHg2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NbHg2Br cluster. Nb(1) is bonded in a distorted single-bond geometry to one Hg(1) and one Br(1) atom. The Nb(1)-Hg(1) bond length is 0.88 Å. The Nb(1)-Br(1) bond length is 3.31 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 Hg(2) atom. The Hg(1)-Hg(2) bond length is 0.29 Å. In the second Hg site, Hg(2) is bonded in a single-bond geometry to one Hg(1) atom. Br(1) is bonded in a single-bond geometry to one Nb(1) atom.