data_Ba2LiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiBi
_chemical_formula_sum   'Ba2 Li1 Bi1'
_cell_volume   175.89
_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  0.45  0.45  0.94  1.0
  Ba  Ba1  1  0.0  0.0  0.4  1.0
  Li  Li3  1  0.0  0.0  0.58  1.0
  Bi  Bi2  1  0.45  0.45  0.45  1.0

data_Ba2LiBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2LiBi
_chemical_formula_sum   'Ba4 Li2 Bi2'
_cell_volume   351.78
_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  0.4  1.0
  Ba  Ba1  2  0.45  0.0  0.94  1.0
  Li  Li2  2  0.0  0.0  0.58  1.0
  Bi  Bi3  2  0.45  0.0  0.45  1.0

Ba Ba Li Bi
Ba Ba Li Bi 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o + 0 1 o + + 0 1 + o + 0 0 + o o 0 0 o + o 0 3 o o o 0 3 o o + 1 2 o o o 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 o o o 2 3 o - o 2 3 - o o 2 3 - - o 
LiBa2Bi crystallizes in the monoclinic Cm space group. Li(1) is bonded in a single-bond geometry to one Ba(2) and one Bi(1) atom. The Li(1)-Ba(2) bond length is 1.31 Å. The Li(1)-Bi(1) bond length is 3.23 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a linear geometry to two equivalent Bi(1) atoms. There is one shorter (3.61 Å) and one longer (3.73 Å) Ba(1)-Bi(1) bond length. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Li(1) and four equivalent Bi(1) atoms. There are a spread of Ba(2)-Bi(1) bond distances ranging from 3.11-3.85 Å. Bi(1) is bonded in a 7-coordinate geometry to one Li(1), two equivalent Ba(1), and four equivalent Ba(2) atoms.