data_Ba2ScAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   9.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScAl
_chemical_formula_sum   'Ba2 Sc1 Al1'
_cell_volume   152.03
_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  Ba1  1  0.99  0.99  0.12  1.0
  Ba  Ba2  1  0.99  0.99  0.45  1.0
  Sc  Sc3  1  0.0  0.0  0.78  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Ba2ScAl
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   9.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Ba2ScAl
_chemical_formula_sum   'Ba2 Sc1 Al1'
_cell_volume   152.03
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.0  0.0  0.12  1.0
  Ba  Ba1  1  0.0  0.0  0.45  1.0
  Sc  Sc2  1  0.0  0.0  0.78  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Ba Ba Sc Al
Ba2ScAl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ba2ScAl clusters. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Al(1) atom. The Ba(1)-Al(1) bond length is 1.14 Å. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one Sc(1) atom. The Ba(2)-Sc(1) bond length is 3.22 Å. Sc(1) is bonded in a distorted linear geometry to one Ba(2) and one Al(1) atom. The Sc(1)-Al(1) bond length is 2.08 Å. Al(1) is bonded in a distorted linear geometry to one Ba(1) and one Sc(1) atom.