data_B4MoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   4.33
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B4MoAu
_chemical_formula_sum   'B4 Mo1 Au1'
_cell_volume   57.42
_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
  B  B1  1  0.38  0.38  0.75  1.0
  B  B2  1  0.38  0.75  0.38  1.0
  B  B3  1  0.75  0.38  0.38  1.0
  B  B4  1  0.75  0.75  0.75  1.0
  Mo  Mo5  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.53  0.53  0.53  1.0

data_B4MoAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   10.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   B4MoAu
_chemical_formula_sum   'B12 Mo3 Au3'
_cell_volume   172.26
_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
  B  B0  9  0.09  0.54  0.17  1.0
  B  B1  3  0.0  0.0  0.25  1.0
  Mo  Mo2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.47  1.0

B B B B Mo Au
MoAuB4 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 13-coordinate geometry to four equivalent B(2) and nine equivalent B(1) atoms. There are three shorter (2.63 Å) and one longer (2.70 Å) Mo(1)-B(2) bond length. There are three shorter (2.38 Å) and six longer (2.81 Å) Mo(1)-B(1) bond lengths. Au(1) is bonded in a trigonal non-coplanar geometry to one B(2) and three equivalent B(1) atoms. The Au(1)-B(2) bond length is 2.27 Å. All Au(1)-B(1) bond lengths are 0.97 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to three equivalent Mo(1) and one Au(1) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to four equivalent Mo(1) and one Au(1) atom.