data_BaAl2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.81
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Cd
_chemical_formula_sum   'Ba1 Al2 Cd1'
_cell_volume   104.55
_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
  Ba  Ba2  1  0.73  0.91  0.89  1.0
  Al  Al0  1  0.73  0.91  0.15  1.0
  Al  Al1  1  0.0  0.0  0.43  1.0
  Cd  Cd3  1  0.0  0.0  0.42  1.0

data_BaAl2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.81
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Cd
_chemical_formula_sum   'Ba1 Al2 Cd1'
_cell_volume   104.55
_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
  Ba  Ba0  1  0.73  0.91  0.89  1.0
  Al  Al1  1  0.0  0.0  0.43  1.0
  Al  Al2  1  0.73  0.91  0.15  1.0
  Cd  Cd3  1  0.0  0.0  0.42  1.0

Ba Al Al Cd
Ba Al Al Cd 0 1 o o + 1 3 + + o 1 2 + + o 2 3 o o o 
BaCdAl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaCdAl2 cluster. Ba(1) is bonded in a single-bond geometry to one Al(1) atom. The Ba(1)-Al(1) bond length is 2.08 Å. Cd(1) is bonded in a single-bond geometry to one Al(1) and one Al(2) atom. The Cd(1)-Al(1) bond length is 2.38 Å. The Cd(1)-Al(2) bond length is 0.04 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and one Cd(1) atom. In the second Al site, Al(2) is bonded in a single-bond geometry to one Cd(1) atom.