data_CaB2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   129.55
_cell_angle_beta   102.83
_cell_angle_gamma   98.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2Au
_chemical_formula_sum   'Ca1 B2 Au1'
_cell_volume   70.01
_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  Ca3  1  0.0  0.0  0.0  1.0
  B  B1  1  0.98  0.0  0.21  1.0
  B  B2  1  0.0  0.9  0.84  1.0
  Au  Au0  1  0.0  0.0  0.05  1.0

data_CaB2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   77.17
_cell_angle_beta   64.77
_cell_angle_gamma   64.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2Au
_chemical_formula_sum   'Ca1 B2 Au1'
_cell_volume   70.01
_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  0.0  0.0  1.0
  B  B1  1  0.23  0.98  0.79  1.0
  B  B2  1  0.84  0.0  0.06  1.0
  Au  Au3  1  0.05  0.0  0.95  1.0

Ca B B Au
CaAuB2 is Protactinium structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaAuB2 cluster. Ca(1) is bonded in a distorted bent 150 degrees geometry to one Au(1) and one B(2) atom. The Ca(1)-Au(1) bond length is 0.22 Å. The Ca(1)-B(2) bond length is 0.58 Å. Au(1) is bonded in a distorted single-bond geometry to one Ca(1) and one B(1) atom. The Au(1)-B(1) bond length is 0.77 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Au(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one Ca(1) atom.