data_Ba3Li
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   11.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Li
_chemical_formula_sum   'Ba3 Li1'
_cell_volume   214.06
_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  0.2  0.2  0.87  1.0
  Ba  Ba1  1  0.0  0.0  0.51  1.0
  Ba  Ba2  1  0.2  0.2  0.14  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0

data_Ba3Li
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   11.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba3Li
_chemical_formula_sum   'Ba6 Li2'
_cell_volume   428.11
_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  0.51  1.0
  Ba  Ba1  2  0.2  0.0  0.14  1.0
  Ba  Ba2  2  0.2  0.0  0.87  1.0
  Li  Li3  2  0.0  0.0  0.0  1.0

Ba Ba Ba Li
LiBa3 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a water-like geometry to one Ba(1) and one Ba(3) atom. The Li(1)-Ba(1) bond length is 1.94 Å. The Li(1)-Ba(3) bond length is 2.04 Å. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Li(1) and one Ba(2) atom. The Ba(1)-Ba(2) bond length is 4.18 Å. In the second Ba site, Ba(2) is bonded to one Ba(1), one Ba(3), and four equivalent Ba(2) atoms to form a mixture of corner and edge-sharing BaBa6 octahedra. The corner-sharing octahedra are not tilted. The Ba(2)-Ba(3) bond length is 4.18 Å. All Ba(2)-Ba(2) bond lengths are 4.41 Å. In the third Ba site, Ba(3) is bonded in a single-bond geometry to one Li(1) and one Ba(2) atom.