data_CuBCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBCl2
_chemical_formula_sum   'Cu1 B1 Cl2'
_cell_volume   66.06
_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
  Cu  Cu3  1  0.21  0.21  0.21  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.6  0.6  0.6  1.0
  Cl  Cl2  1  0.81  0.81  0.81  1.0

data_CuBCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CuBCl2
_chemical_formula_sum   'Cu3 B3 Cl6'
_cell_volume   198.19
_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
  Cu  Cu0  3  0.0  0.0  0.79  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Cl  Cl2  3  0.0  0.0  0.19  1.0
  Cl  Cl3  3  0.0  0.0  0.4  1.0

Cu B Cl Cl
CuBCl2 crystallizes in the trigonal R3m space group. Cu(1) is bonded to one B(1), three equivalent Cl(1), and three equivalent Cl(2) atoms to form distorted CuBCl6 hexagonal pyramids that share corners with three equivalent Cl(1)Cu3Cl tetrahedra and edges with six equivalent Cu(1)BCl6 hexagonal pyramids. The Cu(1)-B(1) bond length is 2.32 Å. All Cu(1)-Cl(1) bond lengths are 2.71 Å. All Cu(1)-Cl(2) bond lengths are 2.71 Å. B(1) is bonded in a distorted linear geometry to one Cu(1) and one Cl(2) atom. The B(1)-Cl(2) bond length is 2.08 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent Cu(1) and one Cl(2) atom to form distorted ClCu3Cl tetrahedra that share corners with three equivalent Cu(1)BCl6 hexagonal pyramids and corners with six equivalent Cl(1)Cu3Cl tetrahedra. The Cl(1)-Cl(2) bond length is 2.32 Å. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to three equivalent Cu(1), one B(1), and one Cl(1) atom.