data_CaCoNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   145.76
_cell_angle_beta   145.76
_cell_angle_gamma   49.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoNi
_chemical_formula_sum   'Ca1 Co1 Ni1'
_cell_volume   51.82
_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  0.01  1.0
  Co  Co1  1  0.0  0.0  0.82  1.0
  Ni  Ni2  1  0.0  0.0  0.13  1.0

data_CaCoNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   114.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCoNi
_chemical_formula_sum   'Ca2 Co2 Ni2'
_cell_volume   103.65
_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  0.01  0.0  0.01  1.0
  Co  Co1  2  0.32  0.5  0.82  1.0
  Ni  Ni2  2  0.13  0.0  0.13  1.0

Ca Co Ni
CaCoNi is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaCoNi clusters. Ca(1) is bonded in a linear geometry to one Co(1) and one Ni(1) atom. The Ca(1)-Co(1) bond length is 1.05 Å. The Ca(1)-Ni(1) bond length is 0.62 Å. Co(1) is bonded in a single-bond geometry to one Ca(1) atom. Ni(1) is bonded in a single-bond geometry to one Ca(1) atom.