data_MgNb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.11
_cell_length_b   10.11
_cell_length_c   10.11
_cell_angle_alpha   16.63
_cell_angle_beta   16.63
_cell_angle_gamma   16.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Au
_chemical_formula_sum   'Mg1 Nb2 Au1'
_cell_volume   73.85
_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
  Mg  Mg1  1  0.0  0.0  0.36  1.0
  Nb  Nb2  1  0.0  0.0  0.91  1.0
  Nb  Nb3  1  0.0  0.0  0.52  1.0
  Au  Au0  1  0.0  0.0  0.98  1.0

data_MgNb2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.07
_cell_length_b   2.92
_cell_length_c   10.11
_cell_angle_alpha   90.0
_cell_angle_beta   99.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgNb2Au
_chemical_formula_sum   'Mg2 Nb4 Au2'
_cell_volume   147.71
_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
  Mg  Mg0  2  0.0  0.0  0.64  1.0
  Nb  Nb1  2  0.0  0.0  0.09  1.0
  Nb  Nb2  2  0.0  0.0  0.48  1.0
  Au  Au3  2  0.0  0.0  0.02  1.0

Mg Nb Nb Au
Mg Nb Nb Au 0 2 o o o 1 3 o o o 
MgNbNbAu is beta oxygen-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two MgNb clusters and two NbAu clusters. In each MgNb cluster, Mg(1) is bonded in a single-bond geometry to one Nb(2) atom. The Mg(1)-Nb(2) bond length is 1.64 Å. Nb(2) is bonded in a single-bond geometry to one Mg(1) atom. In each NbAu cluster, Nb(1) is bonded in a single-bond geometry to one Au(1) atom. The Nb(1)-Au(1) bond length is 0.77 Å. Au(1) is bonded in a single-bond geometry to one Nb(1) atom.