data_Ba2LiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiHg
_chemical_formula_sum   'Ba2 Li1 Hg1'
_cell_volume   157.57
_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  0.06  0.06  0.66  1.0
  Ba  Ba1  1  0.0  0.0  0.02  1.0
  Li  Li3  1  0.0  0.0  0.29  1.0
  Hg  Hg2  1  0.06  0.06  0.12  1.0

data_Ba2LiHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2LiHg
_chemical_formula_sum   'Ba4 Li2 Hg2'
_cell_volume   315.14
_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  0.02  1.0
  Ba  Ba1  2  0.06  0.0  0.66  1.0
  Li  Li2  2  0.0  0.0  0.29  1.0
  Hg  Hg3  2  0.06  0.0  0.12  1.0

Ba Ba Li Hg
LiBa2Hg crystallizes in the monoclinic Cm space group. Li(1) is bonded in a single-bond geometry to one Ba(1) and one Hg(1) atom. The Li(1)-Ba(1) bond length is 3.41 Å. The Li(1)-Hg(1) bond length is 1.60 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Li(1), one Ba(2), and four equivalent Ba(1) atoms to form a mixture of distorted edge and corner-sharing BaBa5Li octahedra. The corner-sharing octahedra are not tilted. The Ba(1)-Ba(2) bond length is 3.34 Å. All Ba(1)-Ba(1) bond lengths are 4.13 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Ba(1) and one Hg(1) atom. The Ba(2)-Hg(1) bond length is 1.05 Å. Hg(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Ba(2) atom.