data_Ba3Li
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   12.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Li
_chemical_formula_sum   'Ba3 Li1'
_cell_volume   219.76
_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  1.0  0.55  0.79  1.0
  Ba  Ba1  1  1.0  0.55  0.21  1.0
  Ba  Ba2  1  0.0  0.0  0.5  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0

data_Ba3Li
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   12.99
_cell_length_b   7.65
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   Ba3Li
_chemical_formula_sum   'Ba6 Li2'
_cell_volume   439.52
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  4  0.21  0.0  0.55  1.0
  Ba  Ba1  2  0.5  0.0  0.0  1.0
  Li  Li2  2  0.0  0.0  0.0  1.0

Ba Ba Ba Li
Ba Ba Ba Li 0 3 o o + 0 3 + + + 0 3 + o + 0 3 + + 0 0 + + o 0 0 o + o 0 0 + o o 0 2 + + o 0 2 + o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 + + o 1 3 + o o 1 2 + + o 1 2 + o o 2 2 + + o 2 2 o + o 2 2 + o o 
LiBa3 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Ba(2) atoms. There is one shorter (3.40 Å) and one longer (3.69 Å) Li(1)-Ba(1) bond length. There is one shorter (3.33 Å) and one longer (3.62 Å) Li(1)-Ba(2) bond length. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to two equivalent Li(1) and two equivalent Ba(3) atoms. There is one shorter (4.26 Å) and one longer (4.49 Å) Ba(1)-Ba(3) bond length. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to two equivalent Li(1) and two equivalent Ba(3) atoms. There is one shorter (4.26 Å) and one longer (4.49 Å) Ba(2)-Ba(3) bond length. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to two equivalent Ba(1), two equivalent Ba(2), and six equivalent Ba(3) atoms. All Ba(3)-Ba(3) bond lengths are 4.42 Å.