data_Nb2HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   3.09
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   95.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgB
_chemical_formula_sum   'Nb2 Hg1 B1'
_cell_volume   64.04
_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  Nb2  1  0.16  0.55  0.99  1.0
  Nb  Nb3  1  0.03  0.55  0.34  1.0
  Hg  Hg1  1  0.68  0.0  0.66  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Nb2HgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   3.09
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   95.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgB
_chemical_formula_sum   'Nb2 Hg1 B1'
_cell_volume   64.04
_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  0.03  0.55  0.34  1.0
  Nb  Nb1  1  0.16  0.55  0.99  1.0
  Hg  Hg2  1  0.68  0.0  0.66  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Nb Nb Hg B
Nb2HgB crystallizes in the triclinic P1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a bent 150 degrees geometry to one Nb(2), four equivalent Hg(1), and two equivalent B(1) atoms. The Nb(1)-Nb(2) bond length is 2.65 Å. There are a spread of Nb(1)-Hg(1) bond distances ranging from 2.99-3.36 Å. There is one shorter (1.48 Å) and one longer (1.75 Å) Nb(1)-B(1) bond length. In the second Nb site, Nb(2) is bonded in a 11-coordinate geometry to one Nb(1), four equivalent Nb(2), four equivalent Hg(1), and two equivalent B(1) atoms. There are two shorter (2.83 Å) and two longer (3.09 Å) Nb(2)-Nb(2) bond lengths. There are a spread of Nb(2)-Hg(1) bond distances ranging from 3.00-3.34 Å. There is one shorter (2.87 Å) and one longer (3.01 Å) Nb(2)-B(1) bond length. Hg(1) is bonded in a 13-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), four equivalent Hg(1), and one B(1) atom. There are two shorter (2.83 Å) and two longer (3.09 Å) Hg(1)-Hg(1) bond lengths. The Hg(1)-B(1) bond length is 2.56 Å. B(1) is bonded in a bent 150 degrees geometry to two equivalent Nb(1), two equivalent Nb(2), and one Hg(1) atom.