data_CuB2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   141.09
_cell_angle_beta   134.51
_cell_angle_gamma   61.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2Pd
_chemical_formula_sum   'Cu1 B2 Pd1'
_cell_volume   44.35
_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  0.0  0.03  1.0
  B  B0  1  0.0  0.0  0.64  1.0
  B  B1  1  0.55  0.0  0.09  1.0
  Pd  Pd3  1  0.0  0.8  0.22  1.0

data_CuB2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.59
_cell_length_c   4.64
_cell_angle_alpha   112.74
_cell_angle_beta   109.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2Pd
_chemical_formula_sum   'Cu1 B2 Pd1'
_cell_volume   44.35
_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  0.03  0.03  1.0
  B  B1  1  0.0  0.09  0.55  1.0
  B  B2  1  0.0  0.64  0.64  1.0
  Pd  Pd3  1  0.2  0.43  0.43  1.0

Cu B B Pd
PdCuB2 crystallizes in the triclinic P1 space group. Pd(1) is bonded in a 3-coordinate geometry to one Cu(1), two equivalent B(1), and three equivalent B(2) atoms. The Pd(1)-Cu(1) bond length is 1.75 Å. There is one shorter (1.34 Å) and one longer (2.33 Å) Pd(1)-B(1) bond length. There are a spread of Pd(1)-B(2) bond distances ranging from 1.70-2.72 Å. Cu(1) is bonded in a 2-coordinate geometry to one Pd(1), one B(1), and two equivalent B(2) atoms. The Cu(1)-B(1) bond length is 1.80 Å. There is one shorter (2.32 Å) and one longer (2.34 Å) Cu(1)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to two equivalent Pd(1), one Cu(1), and two equivalent B(2) atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) B(1)-B(2) bond length. In the second B site, B(2) is bonded in a 7-coordinate geometry to three equivalent Pd(1), two equivalent Cu(1), and two equivalent B(1) atoms.