data_LiV2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   145.59
_cell_angle_beta   124.71
_cell_angle_gamma   66.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2Hg
_chemical_formula_sum   'Li1 V2 Hg1'
_cell_volume   63.06
_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  0.0  0.0  0.09  1.0
  V  V2  1  0.0  0.4  0.13  1.0
  V  V3  1  0.0  0.0  0.72  1.0
  Hg  Hg0  1  0.53  0.0  0.3  1.0

data_LiV2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.79
_cell_length_c   5.16
_cell_angle_alpha   117.65
_cell_angle_beta   107.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2Hg
_chemical_formula_sum   'Li1 V2 Hg1'
_cell_volume   63.06
_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  0.91  0.91  0.91  1.0
  V  V1  1  0.28  0.28  0.28  1.0
  V  V2  1  0.87  0.26  0.26  1.0
  Hg  Hg3  1  0.23  0.7  0.23  1.0

Li V V Hg
Li V V Hg 0 1 o o o 0 2 o o - 0 3 o o o 1 2 o o - 1 3 - o - 2 3 o o + 2 3 - o o 
LiV2Hg crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one V(1), two equivalent V(2), and one Hg(1) atom. The Li(1)-V(1) bond length is 1.87 Å. There is one shorter (1.93 Å) and one longer (3.23 Å) Li(1)-V(2) bond length. The Li(1)-Hg(1) bond length is 2.29 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent V(2) atoms. There is one shorter (1.24 Å) and one longer (1.82 Å) V(1)-V(2) bond length. In the second V site, V(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent V(1), and two equivalent Hg(1) atoms. There is one shorter (2.16 Å) and one longer (2.66 Å) V(2)-Hg(1) bond length. Hg(1) is bonded in a 2-coordinate geometry to one Li(1) and two equivalent V(2) atoms.