data_BAu4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BAu4Cl
_chemical_formula_sum   'B1 Au4 Cl1'
_cell_volume   120.6
_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  B4  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.94  0.94  0.9  1.0
  Au  Au1  1  0.94  0.9  0.94  1.0
  Au  Au2  1  0.9  0.94  0.94  1.0
  Au  Au3  1  0.9  0.9  0.9  1.0
  Cl  Cl5  1  0.96  0.96  0.96  1.0

data_BAu4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   13.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BAu4Cl
_chemical_formula_sum   'B3 Au12 Cl3'
_cell_volume   361.81
_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  3  0.0  0.0  0.0  1.0
  Au  Au1  9  0.02  0.01  0.07  1.0
  Au  Au2  3  0.0  0.0  0.1  1.0
  Cl  Cl3  3  0.0  0.0  0.04  1.0

B Au Au Au Au Cl
B Au Au Au Au Cl 0 5 - - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
Au4BCl is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Au4BCl clusters. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 2-coordinate geometry to one Au(2), two equivalent Au(1), and one Cl(1) atom. The Au(1)-Au(2) bond length is 0.33 Å. Both Au(1)-Au(1) bond lengths are 0.19 Å. The Au(1)-Cl(1) bond length is 0.47 Å. In the second Au site, Au(2) is bonded in a 3-coordinate geometry to three equivalent Au(1) atoms. B(1) is bonded in a single-bond geometry to one Cl(1) atom. The B(1)-Cl(1) bond length is 0.53 Å. Cl(1) is bonded in a distorted single-bond geometry to three equivalent Au(1) and one B(1) atom.