data_Na4AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4AuBr
_chemical_formula_sum   'Na4 Au1 Br1'
_cell_volume   167.4
_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
  Na  Na2  1  0.46  0.46  0.29  1.0
  Na  Na3  1  0.46  0.29  0.46  1.0
  Na  Na4  1  0.29  0.46  0.46  1.0
  Na  Na5  1  0.29  0.29  0.29  1.0
  Au  Au0  1  0.56  0.56  0.56  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Na4AuBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   15.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na4AuBr
_chemical_formula_sum   'Na12 Au3 Br3'
_cell_volume   502.21
_cell_formula_units_Z   3
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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.11  0.06  0.6  1.0
  Na  Na1  3  0.0  0.0  0.71  1.0
  Au  Au2  3  0.0  0.0  0.44  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Na Na Na Na Au Br
Na Na Na Na Au Br 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 0 5 + o o 0 5 o + o 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + o o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 o + o 2 5 o o + 3 5 + o o 3 5 o + o 3 5 o o + 4 5 + + o 4 5 + o + 4 5 o + + 
Na4AuBr crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one Na(2), two equivalent Na(1), one Au(1), and two equivalent Br(1) atoms. The Na(1)-Na(2) bond length is 1.79 Å. Both Na(1)-Na(1) bond lengths are 1.03 Å. The Na(1)-Au(1) bond length is 2.49 Å. Both Na(1)-Br(1) bond lengths are 3.47 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent Au(1) atoms. All Na(2)-Au(1) bond lengths are 3.70 Å. Au(1) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent Na(2) atoms. Br(1) is bonded in a 6-coordinate geometry to six equivalent Na(1) atoms.