data_Nb2AuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.15
_cell_length_b   9.15
_cell_length_c   9.15
_cell_angle_alpha   18.75
_cell_angle_beta   18.75
_cell_angle_gamma   18.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AuCl
_chemical_formula_sum   'Nb2 Au1 Cl1'
_cell_volume   69.29
_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  0.0  0.0  0.86  1.0
  Nb  Nb3  1  0.0  0.0  0.12  1.0
  Au  Au0  1  0.0  0.0  0.49  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Nb2AuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   2.98
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   100.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2AuCl
_chemical_formula_sum   'Nb4 Au2 Cl2'
_cell_volume   138.58
_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  -0.0  0.0  0.88  1.0
  Nb  Nb1  2  -0.0  0.0  0.14  1.0
  Au  Au2  2  -0.0  0.0  0.51  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Nb Nb Au Cl
Nb2AuCl crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one Au(1) and one Cl(1) atom. The Nb(1)-Au(1) bond length is 3.39 Å. The Nb(1)-Cl(1) bond length is 1.32 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Au(1) and one Cl(1) atom. The Nb(2)-Au(1) bond length is 3.39 Å. The Nb(2)-Cl(1) bond length is 1.07 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to one Nb(1); one Nb(2); and six Au(1,1) atoms to form a mixture of distorted corner and edge-sharing AuNb2Au6 hexagonal bipyramids. All Au(1)-Au(1,1) bond lengths are 2.98 Å. In the second Au site, Au(1) is bonded to one Nb(1); one Nb(2); and six Au(1,1) atoms to form a mixture of distorted corner and edge-sharing AuNb2Au6 hexagonal bipyramids. The Au(1)-Nb(1) bond length is 3.39 Å. The Au(1)-Nb(2) bond length is 3.39 Å. Both Au(1)-Au(1) bond lengths are 2.98 Å. Cl(1) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom.