The structure described by NbAu4 crystallizes in the trigonal R-3m space group. Nb(1) is bonded to six equivalent Au(1) atoms to form distorted NbAu6 cuboctahedra that share corners with six equivalent Au(2)Au12 cuboctahedra, edges with six equivalent Nb(1)Au6 cuboctahedra, and edges with six equivalent Au(2)Au12 cuboctahedra. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to three equivalent Nb(1) and three equivalent Au(2) atoms to form distorted AuNb3Au3 cuboctahedra that share corners with three equivalent Au(1)Nb3Au3 cuboctahedra, corners with nine equivalent Au(2)Au12 cuboctahedra, edges with nine equivalent Au(2)Au12 cuboctahedra, and edges with nine equivalent Au(1)Nb3Au3 cuboctahedra. In the second Au site, Au(2) is bonded to three equivalent Au(1) and nine equivalent Au(2) atoms to form AuAu12 cuboctahedra that share corners with three equivalent Nb(1)Au6 cuboctahedra, corners with six equivalent Au(2)Au12 cuboctahedra, corners with nine equivalent Au(1)Nb3Au3 cuboctahedra, edges with three equivalent Nb(1)Au6 cuboctahedra, edges with nine equivalent Au(1)Nb3Au3 cuboctahedra, edges with twelve equivalent Au(2)Au12 cuboctahedra, and faces with twelve equivalent Au(2)Au12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbAu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.171
_cell_length_b   12.171
_cell_length_c   12.171
_cell_angle_alpha   13.885
_cell_angle_beta   13.885
_cell_angle_gamma   13.885
_symmetry_Int_Tables_number   1
_cell_volume   90.358
_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  0.000  0.000  0.000  1.0
  Au  Au1  1  0.601  0.601  0.601  1.0
  Au  Au2  1  0.200  0.200  0.200  1.0
  Au  Au3  1  0.800  0.800  0.800  1.0
  Au  Au4  1  0.399  0.399  0.399  1.0
[/CIF]
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The structure described by NbAu4 crystallizes in the trigonal R-3m space group. Nb(1) is bonded to six equivalent Au(1) atoms to form distorted NbAu6 cuboctahedra that share corners with six equivalent Au(2)Au12 cuboctahedra, edges with six equivalent Nb(1)Au6 cuboctahedra, and edges with six equivalent Au(2)Au12 cuboctahedra. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to three equivalent Nb(1) and three equivalent Au(2) atoms to form distorted AuNb3Au3 cuboctahedra that share corners with three equivalent Au(1)Nb3Au3 cuboctahedra, corners with nine equivalent Au(2)Au12 cuboctahedra, edges with nine equivalent Au(2)Au12 cuboctahedra, and edges with nine equivalent Au(1)Nb3Au3 cuboctahedra. In the second Au site, Au(2) is bonded to three equivalent Au(1) and nine equivalent Au(2) atoms to form AuAu12 cuboctahedra that share corners with three equivalent Nb(1)Au6 cuboctahedra, corners with six equivalent Au(2)Au12 cuboctahedra, corners with nine equivalent Au(1)Nb3Au3 cuboctahedra, edges with three equivalent Nb(1)Au6 cuboctahedra, edges with nine equivalent Au(1)Nb3Au3 cuboctahedra, edges with twelve equivalent Au(2)Au12 cuboctahedra, and faces with twelve equivalent Au(2)Au12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbAu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.171
_cell_length_b   12.171
_cell_length_c   12.171
_cell_angle_alpha   13.885
_cell_angle_beta   13.885
_cell_angle_gamma   13.885
_symmetry_Int_Tables_number   1
_cell_volume   90.358
_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  0.000  0.000  0.000  1.0
  Au  Au1  1  0.601  0.601  0.601  1.0
  Au  Au2  1  0.200  0.200  0.200  1.0
  Au  Au3  1  0.800  0.800  0.800  1.0
  Au  Au4  1  0.399  0.399  0.399  1.0
[/CIF]
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