data_CaZrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrB
_chemical_formula_sum   'Ca1 Zr1 B1'
_cell_volume   71.19
_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  0.14  0.47  1.0
  Zr  Zr2  1  0.85  0.07  0.81  1.0
  B  B0  1  0.0  0.0  0.73  1.0

data_CaZrB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrB
_chemical_formula_sum   'Ca1 Zr1 B1'
_cell_volume   71.19
_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  0.14  0.47  1.0
  Zr  Zr1  1  0.85  0.07  0.81  1.0
  B  B2  1  0.0  0.0  0.73  1.0

Ca Zr B
CaZrB crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaZrB cluster. Ca(1) is bonded in a single-bond geometry to one B(1) atom. The Ca(1)-B(1) bond length is 1.64 Å. Zr(1) is bonded in a single-bond geometry to one B(1) atom. The Zr(1)-B(1) bond length is 0.87 Å. B(1) is bonded in a distorted water-like geometry to one Ca(1) and one Zr(1) atom.