data_CaAl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   8.28
_cell_length_c   8.28
_cell_angle_alpha   22.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl5
_chemical_formula_sum   'Ca1 Al5'
_cell_volume   121.47
_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  Ca5  1  0.29  0.0  0.47  1.0
  Al  Al0  1  0.0  0.0  0.46  1.0
  Al  Al1  1  0.0  0.0  0.86  1.0
  Al  Al2  1  0.0  0.0  0.91  1.0
  Al  Al3  1  0.29  0.0  0.21  1.0
  Al  Al4  1  0.29  0.0  0.4  1.0

data_CaAl5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.57
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   101.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl5
_chemical_formula_sum   'Ca1 Al5'
_cell_volume   121.47
_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  0.53  0.29  0.53  1.0
  Al  Al1  1  0.09  0.0  0.09  1.0
  Al  Al2  1  0.14  0.0  0.14  1.0
  Al  Al3  1  0.54  0.0  0.54  1.0
  Al  Al4  1  0.6  0.29  0.6  1.0
  Al  Al5  1  0.79  0.29  0.79  1.0

Ca Al Al Al Al Al
AlAl4Ca crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one dialuminium molecule and one CaAl3 cluster. In the CaAl3 cluster, Ca(1) is bonded in a distorted single-bond geometry to one Al(1) and one Al(5) atom. The Ca(1)-Al(1) bond length is 1.31 Å. The Ca(1)-Al(5) bond length is 0.64 Å. There are three 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(4) is bonded in a distorted single-bond geometry to one Al(5) atom. The Al(4)-Al(5) bond length is 1.57 Å. In the third Al site, Al(5) is bonded in a single-bond geometry to one Ca(1) and one Al(4) atom.