data_MnB4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   4.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnB4Au
_chemical_formula_sum   'Mn1 B4 Au1'
_cell_volume   53.33
_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
  Mn  Mn5  1  0.0  0.0  0.0  1.0
  B  B1  1  0.13  0.13  0.85  1.0
  B  B2  1  0.13  0.85  0.13  1.0
  B  B3  1  0.85  0.13  0.13  1.0
  B  B4  1  0.85  0.85  0.85  1.0
  Au  Au0  1  0.49  0.49  0.49  1.0

data_MnB4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   10.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnB4Au
_chemical_formula_sum   'Mn3 B12 Au3'
_cell_volume   159.98
_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
  Mn  Mn0  3  0.0  0.0  0.0  1.0
  B  B1  9  0.19  0.09  0.97  1.0
  B  B2  3  0.0  0.0  0.15  1.0
  Au  Au3  3  0.0  0.0  0.51  1.0

Mn B B B B Au
MnAuB4 is Ullmanite-like structured and crystallizes in the trigonal R3m space group. Mn(1) is bonded in a 3-coordinate geometry to one B(2) and three equivalent B(1) atoms. The Mn(1)-B(2) bond length is 1.57 Å. All Mn(1)-B(1) bond lengths are 0.76 Å. Au(1) is bonded in a 6-coordinate geometry to three equivalent B(1) and three equivalent B(2) atoms. All Au(1)-B(1) bond lengths are 2.20 Å. All Au(1)-B(2) bond lengths are 2.45 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Mn(1) and one Au(1) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to one Mn(1) and three equivalent Au(1) atoms.