data_Ca3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   6.55
_cell_angle_alpha   107.45
_cell_angle_beta   107.45
_cell_angle_gamma   45.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3B
_chemical_formula_sum   'Ca3 B1'
_cell_volume   120.51
_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  0.77  0.0  0.1  1.0
  Ca  Ca2  1  0.21  0.0  0.22  1.0
  Ca  Ca3  1  0.32  0.0  0.98  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ca3B
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   5.23
_cell_length_c   6.55
_cell_angle_alpha   107.45
_cell_angle_beta   90.0
_cell_angle_gamma   112.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3B
_chemical_formula_sum   'Ca3 B1'
_cell_volume   120.51
_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  0.0  0.23  0.9  1.0
  Ca  Ca1  1  0.0  0.68  0.02  1.0
  Ca  Ca2  1  0.0  0.79  0.78  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ca Ca Ca B
Ca Ca Ca B 0 3 + o o 1 3 o o o 1 2 o o - 2 3 o o + 
Ca3B crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca3B cluster. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one B(1) atom. The Ca(1)-B(1) bond length is 1.55 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one B(1) atom. The Ca(2)-B(1) bond length is 1.51 Å. In the third Ca site, Ca(3) is bonded in a distorted single-bond geometry to one B(1) atom. The Ca(3)-B(1) bond length is 1.73 Å. B(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Ca(3) atom.