data_CaAl2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   41.31
_cell_angle_beta   41.31
_cell_angle_gamma   41.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Co
_chemical_formula_sum   'Ca1 Al2 Co1'
_cell_volume   79.7
_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
  Al  Al0  1  0.0  0.0  0.88  1.0
  Al  Al1  1  0.0  0.0  0.21  1.0
  Co  Co3  1  0.0  0.0  0.04  1.0

data_CaAl2Co
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.17
_cell_length_b   4.14
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   114.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAl2Co
_chemical_formula_sum   'Ca2 Al4 Co2'
_cell_volume   159.4
_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
  Al  Al1  2  0.0  0.0  0.79  1.0
  Al  Al2  2  0.0  0.0  0.12  1.0
  Co  Co3  2  0.0  0.0  0.96  1.0

Ca Al Al Co
Ca Al Al Co 0 3 o o o 0 1 o o - 2 3 o o o 
CaCoAl2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaCoAl2 clusters. Ca(1) is bonded in a linear geometry to one Co(1) and one Al(1) atom. The Ca(1)-Co(1) bond length is 0.26 Å. The Ca(1)-Al(1) bond length is 0.70 Å. Co(1) is bonded in a linear geometry to one Ca(1) and one Al(2) atom. The Co(1)-Al(2) bond length is 0.97 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to one Ca(1) atom. In the second Al site, Al(2) is bonded in a single-bond geometry to one Co(1) atom.