data_Al4BAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4BAu
_chemical_formula_sum   'Al4 B1 Au1'
_cell_volume   100.58
_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
  Al  Al0  1  0.62  0.62  0.77  1.0
  Al  Al1  1  0.62  0.77  0.62  1.0
  Al  Al2  1  0.77  0.62  0.62  1.0
  Al  Al3  1  0.77  0.77  0.77  1.0
  B  B5  1  0.0  0.0  0.0  1.0
  Au  Au4  1  0.54  0.54  0.54  1.0

data_Al4BAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al4BAu
_chemical_formula_sum   'Al12 B3 Au3'
_cell_volume   301.74
_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
  Al  Al0  9  0.05  0.1  0.33  1.0
  Al  Al1  3  0.0  0.0  0.23  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.46  1.0

Al Al Al Al B Au
Al Al Al Al B Au 0 2 o o o 0 1 o o o 0 3 o o o 0 4 + + o 0 4 + o + 0 4 o + + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + + o 1 4 + o + 1 4 o + + 1 5 o o o 2 3 o o o 2 4 + + o 2 4 + o + 2 4 o + + 2 5 o o o 3 4 + + + 3 4 + + o 3 4 o + + 3 4 + o + 4 5 - - o 4 5 - o - 4 5 o - - 
AuAl4B crystallizes in the trigonal R3m space group. The structure consists of three 7440-42-8 atoms inside a AuAl4 framework. In the AuAl4 framework, Au(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent Al(2) atoms. All Au(1)-Al(1) bond lengths are 1.72 Å. All Au(1)-Al(2) bond lengths are 3.30 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to one Au(1), one Al(2), and two equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 1.35 Å. Both Al(1)-Al(1) bond lengths are 0.78 Å. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to three equivalent Au(1) and three equivalent Al(1) atoms.