data_Ca2BPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   136.06
_cell_angle_beta   136.06
_cell_angle_gamma   63.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BPb
_chemical_formula_sum   'Ca2 B1 Pb1'
_cell_volume   100.64
_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  0.0  0.23  0.53  1.0
  Ca  Ca2  1  0.0  0.0  0.06  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.23  0.0  0.53  1.0

data_Ca2BPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   5.96
_cell_angle_alpha   111.97
_cell_angle_beta   111.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BPb
_chemical_formula_sum   'Ca2 B1 Pb1'
_cell_volume   100.64
_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  0.06  0.06  0.06  1.0
  Ca  Ca1  1  0.3  0.53  0.3  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.53  0.3  0.3  1.0

Ca Ca B Pb
Ca2BPb is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca2BPb cluster. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Pb(1) atom. The Ca(1)-Pb(1) bond length is 1.45 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one B(1) and one Pb(1) atom. The Ca(2)-B(1) bond length is 0.35 Å. The Ca(2)-Pb(1) bond length is 2.05 Å. B(1) is bonded in a single-bond geometry to one Ca(2) atom. Pb(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Ca(2) atom.