data_CuBSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBSb2
_chemical_formula_sum   'Cu1 B1 Sb2'
_cell_volume   77.53
_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  Cu1  1  0.0  0.0  0.75  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.72  0.0  0.84  1.0
  Sb  Sb3  1  0.72  0.0  0.66  1.0

data_CuBSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.46
_cell_length_b   5.97
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuBSb2
_chemical_formula_sum   'Cu2 B2 Sb4'
_cell_volume   155.06
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Cu0  2  0.0  0.0  0.25  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Sb  Sb2  2  0.28  0.0  0.16  1.0
  Sb  Sb3  2  0.28  0.0  0.34  1.0

Cu B Sb Sb
CuBSb2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CuBSb2 cluster. Cu(1) is bonded in a 2-coordinate geometry to one B(1), one Sb(1), and one Sb(2) atom. The Cu(1)-B(1) bond length is 1.85 Å. The Cu(1)-Sb(1) bond length is 1.18 Å. The Cu(1)-Sb(2) bond length is 1.18 Å. B(1) is bonded in a 2-coordinate geometry to one Cu(1) and one Sb(1) atom. The B(1)-Sb(1) bond length is 1.52 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted single-bond geometry to one Cu(1), one B(1), and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 1.35 Å. In the second Sb site, Sb(2) is bonded in a 2-coordinate geometry to one Cu(1) and one Sb(1) atom.