data_Li3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Hg
_chemical_formula_sum   'Li3 Hg1'
_cell_volume   66.3
_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  Li1  1  0.82  0.82  0.82  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Li  Li3  1  0.61  0.61  0.61  1.0
  Hg  Hg0  1  0.21  0.21  0.21  1.0

data_Li3Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li3Hg
_chemical_formula_sum   'Li9 Hg3'
_cell_volume   198.91
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  -0.0  1.0
  Li  Li1  3  0.0  0.0  0.18  1.0
  Li  Li2  3  0.0  0.0  0.39  1.0
  Hg  Hg3  3  0.0  0.0  0.79  1.0

Li Li Li Hg
Li Li Li Hg 0 2 o o o 0 2 o + o 0 2 + o o 0 2 o o + 0 1 + + + 0 3 + + o 0 3 + o + 0 3 o + + 1 3 o o o 1 3 o o - 1 3 - o o 1 3 o - o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o o + 2 3 o + o 2 3 + o o 
Li3Hg crystallizes in the trigonal R3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), and three equivalent Hg(1) atoms. The Li(1)-Li(2) bond length is 2.02 Å. The Li(1)-Li(3) bond length is 2.36 Å. All Li(1)-Hg(1) bond lengths are 2.71 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Li(1) and four equivalent Hg(1) atoms. There is one shorter (2.36 Å) and three longer (2.95 Å) Li(2)-Hg(1) bond lengths. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one Li(1) and three equivalent Hg(1) atoms. All Li(3)-Hg(1) bond lengths are 2.71 Å. Hg(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Li(3), and four equivalent Li(2) atoms.