data_CuBAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   4.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBAs
_chemical_formula_sum   'Cu1 B1 As1'
_cell_volume   39.75
_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  Cu2  1  0.0  0.91  0.55  1.0
  B  B1  1  0.0  0.0  0.23  1.0
  As  As0  1  0.66  0.96  0.4  1.0

data_CuBAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   4.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBAs
_chemical_formula_sum   'Cu1 B1 As1'
_cell_volume   39.75
_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  Cu0  1  0.0  0.91  0.55  1.0
  B  B1  1  0.0  0.0  0.23  1.0
  As  As2  1  0.66  0.96  0.4  1.0

Cu B As
Cu B As 0 1 o + o 0 2 - o o 1 2 - - o 
CuBAs crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CuBAs cluster. Cu(1) is bonded in a 2-coordinate geometry to one B(1) and one As(1) atom. The Cu(1)-B(1) bond length is 1.37 Å. The Cu(1)-As(1) bond length is 1.37 Å. B(1) is bonded in a 2-coordinate geometry to one Cu(1) and one As(1) atom. The B(1)-As(1) bond length is 1.28 Å. As(1) is bonded in a 2-coordinate geometry to one Cu(1) and one B(1) atom.