data_NbHg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78
_cell_length_b   7.78
_cell_length_c   3.18
_cell_angle_alpha   93.9
_cell_angle_beta   93.9
_cell_angle_gamma   24.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHg2B
_chemical_formula_sum   'Nb1 Hg2 B1'
_cell_volume   78.69
_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  0.49  0.0  0.59  1.0
  Hg  Hg1  1  0.13  0.0  0.18  1.0
  Hg  Hg2  1  0.86  0.0  0.99  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NbHg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.26
_cell_length_c   7.78
_cell_angle_alpha   102.09
_cell_angle_beta   93.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHg2B
_chemical_formula_sum   'Nb1 Hg2 B1'
_cell_volume   78.69
_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  0.41  0.0  0.51  1.0
  Hg  Hg1  1  0.01  0.0  0.14  1.0
  Hg  Hg2  1  0.82  0.0  0.87  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Nb Hg Hg B
Nb Hg Hg B 0 1 o o o 0 1 o o + 0 0 + - o 0 0 o o + 0 2 o o - 0 2 o o o 1 3 o o o 2 3 + o + 
NbHg2B crystallizes in the triclinic P1 space group. Nb(1) is bonded to four equivalent Nb(1), two equivalent Hg(1), and two equivalent Hg(2) atoms to form a mixture of distorted edge and corner-sharing NbNb4Hg4 hexagonal bipyramids. There are two shorter (3.18 Å) and two longer (3.26 Å) Nb(1)-Nb(1) bond lengths. There is one shorter (3.03 Å) and one longer (3.52 Å) Nb(1)-Hg(1) bond length. There is one shorter (3.03 Å) and one longer (3.52 Å) Nb(1)-Hg(2) bond length. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted single-bond geometry to two equivalent Nb(1) and one B(1) atom. The Hg(1)-B(1) bond length is 1.11 Å. In the second Hg site, Hg(2) is bonded in a distorted single-bond geometry to two equivalent Nb(1) and one B(1) atom. The Hg(2)-B(1) bond length is 1.11 Å. B(1) is bonded in a bent 150 degrees geometry to one Hg(1) and one Hg(2) atom.