data_CaNiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   3.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiB2
_chemical_formula_sum   'Ca1 Ni1 B2'
_cell_volume   50.45
_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  Ca2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.84  0.84  0.0  1.0
  B  B0  1  0.84  0.0  0.87  1.0
  B  B1  1  0.0  0.84  0.87  1.0

data_CaNiB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   3.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNiB2
_chemical_formula_sum   'Ca2 Ni2 B4'
_cell_volume   100.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.34  0.5  -0.0  1.0
  B  B2  4  0.42  0.42  0.87  1.0

Ca Ni B B
CaNiB2 is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaNiB2 clusters. Ca(1) is bonded in a 3-coordinate geometry to one Ni(1) and two equivalent B(1) atoms. The Ca(1)-Ni(1) bond length is 0.85 Å. Both Ca(1)-B(1) bond lengths are 0.77 Å. Ni(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent B(1) atoms. Both Ni(1)-B(1) bond lengths are 0.77 Å. B(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Ni(1) atom.