data_Nb2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeAu
_chemical_formula_sum   'Nb2 Fe1 Au1'
_cell_volume   63.67
_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  0.42  0.42  0.69  1.0
  Nb  Nb3  1  0.42  0.42  0.2  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.95  1.0

data_Nb2FeAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2FeAu
_chemical_formula_sum   'Nb4 Fe2 Au2'
_cell_volume   127.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.42  0.0  0.2  1.0
  Nb  Nb1  2  0.42  0.0  0.69  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.95  1.0

Nb Nb Fe Au
Nb2FeAu crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 9-coordinate geometry to one Nb(2), four equivalent Nb(1), and four equivalent Au(1) atoms. The Nb(1)-Nb(2) bond length is 3.85 Å. All Nb(1)-Nb(1) bond lengths are 2.84 Å. There are a spread of Nb(1)-Au(1) bond distances ranging from 2.63-3.08 Å. In the second Nb site, Nb(2) is bonded in a 4-coordinate geometry to one Nb(1) and four equivalent Fe(1) atoms. There are a spread of Nb(2)-Fe(1) bond distances ranging from 2.33-2.83 Å. Fe(1) is bonded in a single-bond geometry to four equivalent Nb(2) and one Au(1) atom. The Fe(1)-Au(1) bond length is 0.42 Å. Au(1) is bonded in a single-bond geometry to four equivalent Nb(1) and one Fe(1) atom.