data_Na4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.27
_cell_length_b   9.27
_cell_length_c   9.27
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4Au
_chemical_formula_sum   'Na16 Au4'
_cell_volume   612.59
_cell_formula_units_Z   4
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
  Na  Na4  1  0.39  0.39  0.39  1.0
  Na  Na5  1  0.04  0.96  0.96  1.0
  Na  Na6  1  0.96  0.04  0.96  1.0
  Na  Na7  1  0.96  0.96  0.04  1.0
  Na  Na8  1  0.0  0.0  0.43  1.0
  Na  Na9  1  0.0  0.0  0.27  1.0
  Na  Na10  1  0.0  0.43  0.0  1.0
  Na  Na11  1  0.0  0.27  0.0  1.0
  Na  Na12  1  0.43  0.0  0.0  1.0
  Na  Na13  1  0.27  0.0  0.0  1.0
  Na  Na14  1  0.35  0.0  0.68  1.0
  Na  Na15  1  0.0  0.35  0.68  1.0
  Na  Na16  1  0.0  0.68  0.35  1.0
  Na  Na17  1  0.35  0.68  0.0  1.0
  Na  Na18  1  0.68  0.35  0.0  1.0
  Na  Na19  1  0.68  0.0  0.35  1.0
  Au  Au0  1  0.75  0.75  0.75  1.0
  Au  Au1  1  0.4  0.6  0.6  1.0
  Au  Au2  1  0.6  0.4  0.6  1.0
  Au  Au3  1  0.6  0.6  0.4  1.0

data_Na4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.13
_cell_length_b   15.13
_cell_length_c   9.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na4Au
_chemical_formula_sum   'Na48 Au12'
_cell_volume   1837.78
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Na  Na0  18  0.0  0.32  0.68  1.0
  Na  Na1  9  0.05  0.03  0.99  1.0
  Na  Na2  9  0.18  0.09  0.09  1.0
  Na  Na3  9  0.19  0.38  0.81  1.0
  Na  Na4  3  0.0  0.0  0.39  1.0
  Au  Au5  9  0.07  0.13  0.53  1.0
  Au  Au6  3  0.0  0.0  0.75  1.0

Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Au Au Au Au
Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Au Au Au Au 0 17 o o o 0 19 o o o 0 18 o o o 1 2 - + o 1 3 - o + 1 9 o + + 1 16 - o o 2 3 o - + 2 7 + o + 2 16 o - o 3 5 + + o 3 16 o o - 4 5 o o o 4 10 o o o 4 11 o o o 4 12 o - o 4 15 - o o 5 12 o - o 5 15 - o o 6 7 o o o 6 11 o o - 6 12 o o o 6 13 o o o 6 14 - o o 7 11 o o - 7 14 - o o 8 9 o o o 8 10 o o - 8 13 o - o 8 14 o o o 8 15 o o o 9 10 o o - 9 13 o - o 10 12 o - o 10 14 o o + 11 15 - o o 11 13 o o + 12 14 - o o 13 15 o + o 16 19 o o o 16 17 o o o 16 18 o o o 
Na4Au crystallizes in the trigonal R3m space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted T-shaped geometry to three equivalent Au(2) atoms. All Na(1)-Au(2) bond lengths are 2.16 Å. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one Na(4), two equivalent Na(2), and one Au(1) atom. The Na(2)-Na(4) bond length is 1.86 Å. Both Na(2)-Na(2) bond lengths are 1.24 Å. The Na(2)-Au(1) bond length is 2.28 Å. In the third Na site, Na(3) is bonded in a distorted single-bond geometry to one Na(4) and four equivalent Na(5) atoms. The Na(3)-Na(4) bond length is 1.57 Å. There are two shorter (2.85 Å) and two longer (3.27 Å) Na(3)-Na(5) bond lengths. In the fourth Na site, Na(4) is bonded in a distorted linear geometry to one Na(2), one Na(3), and two equivalent Na(5) atoms. Both Na(4)-Na(5) bond lengths are 3.35 Å. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one Na(4), two equivalent Na(3), two equivalent Na(5), and one Au(2) atom. Both Na(5)-Na(5) bond lengths are 3.10 Å. The Na(5)-Au(2) bond length is 3.78 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 6-coordinate geometry to three equivalent Na(2) and three equivalent Au(2) atoms. All Au(1)-Au(2) bond lengths are 2.66 Å. In the second Au site, Au(2) is bonded in a single-bond geometry to one Na(1), two equivalent Na(5), and one Au(1) atom.