data_LiHg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   4.97
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHg2Mo
_chemical_formula_sum   'Li1 Hg2 Mo1'
_cell_volume   73.42
_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
  Li  Li2  1  0.0  0.0  0.05  1.0
  Hg  Hg0  1  0.48  0.0  0.6  1.0
  Hg  Hg1  1  0.48  0.48  0.15  1.0
  Mo  Mo3  1  0.0  0.48  0.66  1.0

data_LiHg2Mo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.97
_cell_length_b   2.97
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiHg2Mo
_chemical_formula_sum   'Li1 Hg2 Mo1'
_cell_volume   73.42
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Li  Li0  1  0.0  0.0  0.05  1.0
  Hg  Hg1  1  0.0  0.5  0.6  1.0
  Hg  Hg2  1  0.48  0.5  0.15  1.0
  Mo  Mo3  1  0.48  0.0  0.66  1.0

Li Hg Hg Mo
Li Hg Hg Mo 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 0 + o o 0 3 o - - 0 3 o o - 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 1 + o o 1 2 o - o 1 2 o o o 2 3 o o - 2 3 o o o 2 3 + o - 2 3 + o o 2 2 + o o 3 3 + o o 
LiMoHg2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Mo(1), four equivalent Hg(1), and four equivalent Hg(2) atoms. Both Li(1)-Li(1) bond lengths are 2.97 Å. There is one shorter (3.08 Å) and one longer (3.20 Å) Li(1)-Mo(1) bond length. There are a spread of Li(1)-Hg(1) bond distances ranging from 2.65-3.14 Å. There are a spread of Li(1)-Hg(2) bond distances ranging from 2.85-3.03 Å. Mo(1) is bonded to two equivalent Li(1), two equivalent Mo(1), four equivalent Hg(1), and four equivalent Hg(2) atoms to form a mixture of distorted face, corner, and edge-sharing MoLi2Hg8Mo2 cuboctahedra. Both Mo(1)-Mo(1) bond lengths are 2.97 Å. There are a spread of Mo(1)-Hg(1) bond distances ranging from 2.82-3.00 Å. There are a spread of Mo(1)-Hg(2) bond distances ranging from 2.83-2.96 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 2-coordinate geometry to four equivalent Li(1) and four equivalent Mo(1) atoms. In the second Hg site, Hg(2) is bonded in a 8-coordinate geometry to four equivalent Li(1) and four equivalent Mo(1) atoms.