data_CuB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   3.58
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB3
_chemical_formula_sum   'Cu1 B3'
_cell_volume   32.4
_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  0.53  0.53  0.53  1.0
  B  B0  1  0.8  0.8  0.8  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.27  0.27  0.27  1.0

data_CuB3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CuB3
_chemical_formula_sum   'Cu3 B9'
_cell_volume   97.19
_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  0.47  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  B  B2  3  0.0  0.0  0.2  1.0
  B  B3  3  0.0  0.0  0.73  1.0

Cu B B B
Cu B B B 0 3 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 + o + 1 2 o + + 1 2 + + o 1 2 + + + 1 3 o + + 1 3 + o + 1 3 + + o 2 3 - o o 2 3 o - o 2 3 o o - 2 3 o o o 
CuB3 is alpha bismuth trifluoride structured and crystallizes in the trigonal R3m space group. Cu(1) is bonded in a 8-coordinate geometry to four equivalent B(1) and four equivalent B(3) atoms. There are three shorter (2.15 Å) and one longer (2.32 Å) Cu(1)-B(1) bond length. There are three shorter (2.15 Å) and one longer (2.32 Å) Cu(1)-B(3) bond length. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to four equivalent Cu(1) and one B(2) atom. The B(1)-B(2) bond length is 1.79 Å. In the second B site, B(2) is bonded in a 1-coordinate geometry to one B(1) and four equivalent B(3) atoms. There are three shorter (2.15 Å) and one longer (2.32 Å) B(2)-B(3) bond length. In the third B site, B(3) is bonded in a 8-coordinate geometry to four equivalent Cu(1) and four equivalent B(2) atoms.