data_CaZn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2B
_chemical_formula_sum   'Ca1 Zn2 B1'
_cell_volume   65.86
_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  0.07  0.0  0.89  1.0
  Zn  Zn2  1  0.0  0.0  0.31  1.0
  Zn  Zn3  1  0.07  0.0  0.76  1.0
  B  B0  1  0.0  0.0  0.84  1.0

data_CaZn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2B
_chemical_formula_sum   'Ca1 Zn2 B1'
_cell_volume   65.86
_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  0.07  0.0  0.89  1.0
  Zn  Zn1  1  0.0  0.0  0.31  1.0
  Zn  Zn2  1  0.07  0.0  0.76  1.0
  B  B3  1  0.0  0.0  0.84  1.0

Ca Zn Zn B
CaZn2B crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaZn2B cluster. Ca(1) is bonded in a single-bond geometry to one Zn(1) and one B(1) atom. The Ca(1)-Zn(1) bond length is 2.78 Å. The Ca(1)-B(1) bond length is 0.42 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Ca(1) atom. In the second Zn site, Zn(2) is bonded in a single-bond geometry to one B(1) atom. The Zn(2)-B(1) bond length is 0.58 Å. B(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Zn(2) atom.