data_Ba2LiBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiBe
_chemical_formula_sum   'Ba2 Li1 Be1'
_cell_volume   140.33
_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  0.95  0.95  0.57  1.0
  Ba  Ba1  1  0.0  0.0  0.1  1.0
  Li  Li3  1  0.0  0.0  0.17  1.0
  Be  Be2  1  0.95  0.95  0.15  1.0

data_Ba2LiBe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2LiBe
_chemical_formula_sum   'Ba4 Li2 Be2'
_cell_volume   280.66
_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
  Ba  Ba0  2  0.0  0.0  0.1  1.0
  Ba  Ba1  2  0.45  0.5  0.57  1.0
  Li  Li2  2  0.0  0.0  0.17  1.0
  Be  Be3  2  0.45  0.5  0.15  1.0

Ba Ba Li Be
LiBa2Be crystallizes in the monoclinic Cm space group. Li(1) is bonded in a single-bond geometry to one Ba(1) and one Be(1) atom. The Li(1)-Ba(1) bond length is 3.70 Å. The Li(1)-Be(1) bond length is 0.35 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), and four equivalent Ba(1) atoms. The Ba(1)-Ba(2) bond length is 4.88 Å. All Ba(1)-Ba(1) bond lengths are 3.91 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Ba(1) and one Be(1) atom. The Ba(2)-Be(1) bond length is 0.48 Å. Be(1) is bonded in a water-like geometry to one Li(1) and one Ba(2) atom.