data_NaB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   4.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaB2Au
_chemical_formula_sum   'Na1 B2 Au1'
_cell_volume   48.13
_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  Na3  1  0.0  0.0  0.0  1.0
  B  B1  1  0.33  0.33  0.33  1.0
  B  B2  1  0.44  0.44  0.44  1.0
  Au  Au0  1  0.89  0.89  0.89  1.0

data_NaB2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   10.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaB2Au
_chemical_formula_sum   'Na3 B6 Au3'
_cell_volume   144.38
_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  3  0.0  0.0  0.0  1.0
  B  B1  3  0.0  0.0  0.56  1.0
  B  B2  3  0.0  0.0  0.67  1.0
  Au  Au3  3  0.0  0.0  0.11  1.0

Na B B Au
Na B B Au 0 3 - - - 1 2 o o o 
NaAuB2 crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to one Au(1), three equivalent B(1), and three equivalent B(2) atoms. The Na(1)-Au(1) bond length is 1.13 Å. All Na(1)-B(1) bond lengths are 2.36 Å. All Na(1)-B(2) bond lengths are 2.60 Å. Au(1) is bonded in a single-bond geometry to one Na(1) and three equivalent B(2) atoms. All Au(1)-B(2) bond lengths are 2.60 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 4-coordinate geometry to three equivalent Na(1) and one B(2) atom. The B(1)-B(2) bond length is 1.13 Å. In the second B site, B(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Au(1), and one B(1) atom.