data_NaBe2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   4.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Al
_chemical_formula_sum   'Na1 Be2 Al1'
_cell_volume   56.26
_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
  Na  Na3  1  0.04  0.04  0.04  1.0
  Be  Be1  1  0.52  0.52  0.52  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.56  0.56  0.56  1.0

data_NaBe2Al
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   10.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaBe2Al
_chemical_formula_sum   'Na3 Be6 Al3'
_cell_volume   168.79
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Na  Na0  3  0.0  0.0  0.96  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Be  Be2  3  0.0  0.0  0.48  1.0
  Al  Al3  3  0.0  0.0  0.44  1.0

Na Be Be Al
Na Be Be Al 0 2 o o o 1 3 o o o 
NaBeBeAl is Cubane-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three BeAl clusters and three NaBe clusters. In each BeAl cluster, Be(1) is bonded in a single-bond geometry to one Al(1) atom. The Be(1)-Al(1) bond length is 0.44 Å. Al(1) is bonded in a single-bond geometry to one Be(1) atom. In each NaBe cluster, Na(1) is bonded in a single-bond geometry to one Be(2) atom. The Na(1)-Be(2) bond length is 0.44 Å. Be(2) is bonded in a single-bond geometry to one Na(1) atom.