data_NbAuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAuBr
_chemical_formula_sum   'Nb1 Au1 Br1'
_cell_volume   58.17
_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  0.31  0.33  0.0  1.0
  Au  Au0  1  1.0  0.67  0.58  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_NbAuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAuBr
_chemical_formula_sum   'Nb1 Au1 Br1'
_cell_volume   58.17
_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  0.31  0.33  1.0
  Au  Au1  1  0.58  1.0  0.67  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

Nb Au Br
Nb Au Br 0 2 o o o 1 2 + + o 1 2 + + + 
NbAuBr crystallizes in the triclinic P1 space group. Nb(1) is bonded in a single-bond geometry to four equivalent Au(1) and one Br(1) atom. There are a spread of Nb(1)-Au(1) bond distances ranging from 2.89-3.31 Å. The Nb(1)-Br(1) bond length is 1.48 Å. Au(1) is bonded in a 6-coordinate geometry to four equivalent Nb(1) and two equivalent Br(1) atoms. There is one shorter (2.04 Å) and one longer (2.38 Å) Au(1)-Br(1) bond length. Br(1) is bonded in a distorted single-bond geometry to one Nb(1) and two equivalent Au(1) atoms.