data_NbHgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   5.69
_cell_angle_alpha   100.19
_cell_angle_beta   100.19
_cell_angle_gamma   41.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHgSe2
_chemical_formula_sum   'Nb1 Hg1 Se2'
_cell_volume   85.82
_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  0.0  1.0
  Hg  Hg0  1  0.94  0.0  0.79  1.0
  Se  Se2  1  0.17  0.0  0.09  1.0
  Se  Se3  1  0.72  0.0  0.49  1.0

data_NbHgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.8
_cell_length_c   5.69
_cell_angle_alpha   100.19
_cell_angle_beta   90.0
_cell_angle_gamma   110.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHgSe2
_chemical_formula_sum   'Nb1 Hg1 Se2'
_cell_volume   85.82
_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
  Hg  Hg1  1  0.0  0.06  0.21  1.0
  Se  Se2  1  0.0  0.28  0.51  1.0
  Se  Se3  1  0.0  0.83  0.91  1.0

Nb Hg Se Se
Nb Hg Se Se 0 2 o o o 0 1 - o - 1 3 o o o 
NbHgSe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NbHgSe2 cluster. Nb(1) is bonded in a distorted bent 120 degrees geometry to one Hg(1) and one Se(1) atom. The Nb(1)-Hg(1) bond length is 1.16 Å. The Nb(1)-Se(1) bond length is 0.87 Å. Hg(1) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one Se(2) atom. The Hg(1)-Se(2) bond length is 1.84 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one Nb(1) atom. In the second Se site, Se(2) is bonded in a single-bond geometry to one Hg(1) atom.