data_CaCu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   4.4
_cell_angle_alpha   122.36
_cell_angle_beta   122.36
_cell_angle_gamma   85.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2B
_chemical_formula_sum   'Ca1 Cu2 B1'
_cell_volume   58.01
_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
  Ca  Ca1  1  0.12  0.0  0.61  1.0
  Cu  Cu2  1  0.0  0.0  0.22  1.0
  Cu  Cu3  1  0.0  0.12  0.61  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CaCu2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   4.4
_cell_angle_alpha   118.82
_cell_angle_beta   118.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2B
_chemical_formula_sum   'Ca1 Cu2 B1'
_cell_volume   58.01
_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
  Ca  Ca0  1  0.39  0.0  0.51  1.0
  Cu  Cu1  1  0.51  0.12  0.51  1.0
  Cu  Cu2  1  0.78  0.0  0.78  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ca Cu Cu B
CaCu2B is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaCu2B cluster. Ca(1) is bonded in a distorted single-bond geometry to one Cu(1) and one Cu(2) atom. The Ca(1)-Cu(1) bond length is 1.50 Å. The Ca(1)-Cu(2) bond length is 0.73 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one Ca(1) and one B(1) atom. The Cu(1)-B(1) bond length is 0.97 Å. In the second Cu site, Cu(2) is bonded in a single-bond geometry to one Ca(1) atom. B(1) is bonded in a 1-coordinate geometry to one Cu(1) atom.