data_CoB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   3.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoB2Au
_chemical_formula_sum   'Co1 B2 Au1'
_cell_volume   40.44
_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
  Co  Co3  1  0.0  0.0  0.0  1.0
  B  B1  1  0.09  0.09  0.09  1.0
  B  B2  1  0.36  0.36  0.36  1.0
  Au  Au0  1  0.72  0.72  0.72  1.0

data_CoB2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoB2Au
_chemical_formula_sum   'Co3 B6 Au3'
_cell_volume   121.32
_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
  Co  Co0  3  0.0  0.0  0.0  1.0
  B  B1  3  0.0  0.0  0.64  1.0
  B  B2  3  0.0  0.0  0.91  1.0
  Au  Au3  3  0.0  0.0  0.28  1.0

Co B B Au
CoAuB2 crystallizes in the trigonal R3m space group. Co(1) is bonded in a single-bond geometry to four equivalent Au(1), one B(1), and three equivalent B(2) atoms. There are three shorter (2.29 Å) and one longer (2.60 Å) Co(1)-Au(1) bond length. The Co(1)-B(1) bond length is 0.82 Å. All Co(1)-B(2) bond lengths are 2.24 Å. Au(1) is bonded in a distorted q6 geometry to four equivalent Co(1), three equivalent B(1), and three equivalent B(2) atoms. All Au(1)-B(1) bond lengths are 2.24 Å. All Au(1)-B(2) bond lengths are 2.24 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Co(1) and three equivalent Au(1) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to three equivalent Co(1) and three equivalent Au(1) atoms.