data_KLiVHg
_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   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiVHg
_chemical_formula_sum   'K1 Li1 V1 Hg1'
_cell_volume   97.05
_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
  K  K1  1  0.82  0.82  0.82  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.65  0.65  0.65  1.0
  Hg  Hg0  1  0.47  0.47  0.47  1.0

data_KLiVHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLiVHg
_chemical_formula_sum   'K3 Li3 V3 Hg3'
_cell_volume   291.16
_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
  K  K0  3  0.0  0.0  0.18  1.0
  Li  Li1  3  0.0  0.0  -0.0  1.0
  V  V2  3  0.0  0.0  0.35  1.0
  Hg  Hg3  3  0.0  0.0  0.53  1.0

K Li V Hg
K Li V Hg 0 2 o o o 0 1 + + + 2 3 o o o 
KLiVHg crystallizes in the trigonal R3m space group. K(1) is bonded to one Li(1), one V(1), and three equivalent Hg(1) atoms to form distorted KLiVHg3 trigonal bipyramids that share corners with six equivalent K(1)LiVHg3 trigonal bipyramids,  a cornercorner with one Hg(1)K3V trigonal pyramid, corners with three equivalent Li(1)KV3 trigonal pyramids, and edges with three equivalent V(1)KLi3Hg trigonal bipyramids. The K(1)-Li(1) bond length is 2.23 Å. The K(1)-V(1) bond length is 2.23 Å. All K(1)-Hg(1) bond lengths are 2.99 Å. Li(1) is bonded to one K(1) and three equivalent V(1) atoms to form LiKV3 trigonal pyramids that share  a cornercorner with one V(1)KLi3Hg trigonal bipyramid, corners with three equivalent K(1)LiVHg3 trigonal bipyramids, corners with six equivalent Li(1)KV3 trigonal pyramids, and edges with three equivalent Hg(1)K3V trigonal pyramids. All Li(1)-V(1) bond lengths are 2.99 Å. V(1) is bonded to one K(1), three equivalent Li(1), and one Hg(1) atom to form distorted VKLi3Hg trigonal bipyramids that share corners with six equivalent V(1)KLi3Hg trigonal bipyramids,  a cornercorner with one Li(1)KV3 trigonal pyramid, corners with three equivalent Hg(1)K3V trigonal pyramids, and edges with three equivalent K(1)LiVHg3 trigonal bipyramids. The V(1)-Hg(1) bond length is 2.23 Å. Hg(1) is bonded to three equivalent K(1) and one V(1) atom to form HgK3V trigonal pyramids that share  a cornercorner with one K(1)LiVHg3 trigonal bipyramid, corners with three equivalent V(1)KLi3Hg trigonal bipyramids, corners with six equivalent Hg(1)K3V trigonal pyramids, and edges with three equivalent Li(1)KV3 trigonal pyramids.