data_Nb2BAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BAu
_chemical_formula_sum   'Nb2 B1 Au1'
_cell_volume   59.61
_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  0.8  0.0  0.49  1.0
  Nb  Nb3  1  0.8  0.0  0.08  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.78  1.0

data_Nb2BAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BAu
_chemical_formula_sum   'Nb2 B1 Au1'
_cell_volume   59.61
_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  0.8  0.0  0.08  1.0
  Nb  Nb1  1  0.8  0.0  0.49  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.0  0.78  1.0

Nb Nb B Au
Nb Nb B Au 0 0 o + o 0 0 + o o 0 3 + o o 1 2 + o o 2 3 o o - 
Nb2AuB crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Nb2AuB cluster. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one Au(1) atom. The Nb(1)-Au(1) bond length is 2.29 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one B(1) atom. The Nb(2)-B(1) bond length is 0.81 Å. Au(1) is bonded in a distorted linear geometry to one Nb(1) and one B(1) atom. The Au(1)-B(1) bond length is 1.64 Å. B(1) is bonded in a 1-coordinate geometry to one Nb(2) and one Au(1) atom.