The crystal structure described by LiHg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Hg(2) and eight equivalent Hg(1) atoms to form LiHg12 cuboctahedra that share corners with four equivalent Li(1)Hg12 cuboctahedra, corners with eight equivalent Hg(2)Li4Hg8 cuboctahedra, edges with eight equivalent Li(1)Hg12 cuboctahedra, faces with four equivalent Li(1)Hg12 cuboctahedra, and faces with six equivalent Hg(2)Li4Hg8 cuboctahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 4-coordinate geometry to four equivalent Li(1) and four equivalent Hg(2) atoms. In the second Hg site, Hg(2) is bonded to four equivalent Li(1) and eight equivalent Hg(1) atoms to form distorted HgLi4Hg8 cuboctahedra that share corners with four equivalent Hg(2)Li4Hg8 cuboctahedra, corners with eight equivalent Li(1)Hg12 cuboctahedra, edges with eight equivalent Hg(2)Li4Hg8 cuboctahedra, faces with four equivalent Hg(2)Li4Hg8 cuboctahedra, and faces with six equivalent Li(1)Hg12 cuboctahedra. is represented by the CIF file [CIF]
data_LiHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.316
_cell_length_b   5.316
_cell_length_c   5.316
_cell_angle_alpha   129.097
_cell_angle_beta   129.097
_cell_angle_gamma   74.855
_symmetry_Int_Tables_number   1
_cell_volume   88.140
_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  Li0  1  0.000  0.000  0.000  1.0
  Hg  Hg1  1  0.750  0.250  0.500  1.0
  Hg  Hg2  1  0.250  0.750  0.500  1.0
  Hg  Hg3  1  0.500  0.500  0.000  1.0
[/CIF]
.
The crystal structure described by LiHg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Hg(2) and eight equivalent Hg(1) atoms to form LiHg12 cuboctahedra that share corners with four equivalent Li(1)Hg12 cuboctahedra, corners with eight equivalent Hg(2)Li4Hg8 cuboctahedra, edges with eight equivalent Li(1)Hg12 cuboctahedra, faces with four equivalent Li(1)Hg12 cuboctahedra, and faces with six equivalent Hg(2)Li4Hg8 cuboctahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 4-coordinate geometry to four equivalent Li(1) and four equivalent Hg(2) atoms. In the second Hg site, Hg(2) is bonded to four equivalent Li(1) and eight equivalent Hg(1) atoms to form distorted HgLi4Hg8 cuboctahedra that share corners with four equivalent Hg(2)Li4Hg8 cuboctahedra, corners with eight equivalent Li(1)Hg12 cuboctahedra, edges with eight equivalent Hg(2)Li4Hg8 cuboctahedra, faces with four equivalent Hg(2)Li4Hg8 cuboctahedra, and faces with six equivalent Li(1)Hg12 cuboctahedra. is represented by the CIF file [CIF]
data_LiHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.316
_cell_length_b   5.316
_cell_length_c   5.316
_cell_angle_alpha   129.097
_cell_angle_beta   129.097
_cell_angle_gamma   74.855
_symmetry_Int_Tables_number   1
_cell_volume   88.140
_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  Li0  1  0.000  0.000  0.000  1.0
  Hg  Hg1  1  0.750  0.250  0.500  1.0
  Hg  Hg2  1  0.250  0.750  0.500  1.0
  Hg  Hg3  1  0.500  0.500  0.000  1.0
[/CIF]
.