data_KVHg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KVHg4
_chemical_formula_sum   'K1 V1 Hg4'
_cell_volume   155.06
_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
  K  K4  1  0.0  0.0  0.0  1.0
  V  V5  1  0.13  0.13  0.13  1.0
  Hg  Hg0  1  0.2  0.2  0.32  1.0
  Hg  Hg1  1  0.2  0.32  0.2  1.0
  Hg  Hg2  1  0.32  0.2  0.2  1.0
  Hg  Hg3  1  0.32  0.32  0.32  1.0

data_KVHg4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   14.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KVHg4
_chemical_formula_sum   'K3 V3 Hg12'
_cell_volume   465.18
_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  0.0  1.0
  V  V1  3  0.0  0.0  0.87  1.0
  Hg  Hg2  9  0.04  0.08  0.76  1.0
  Hg  Hg3  3  0.0  0.0  0.68  1.0

K V Hg Hg Hg Hg
KVHg4 crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to one V(1), three equivalent Hg(1), and three equivalent Hg(2) atoms. The K(1)-V(1) bond length is 1.95 Å. All K(1)-Hg(1) bond lengths are 3.33 Å. All K(1)-Hg(2) bond lengths are 3.48 Å. V(1) is bonded in a distorted single-bond geometry to one K(1) and three equivalent Hg(1) atoms. All V(1)-Hg(1) bond lengths are 1.71 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(2) is bonded in a 6-coordinate geometry to three equivalent K(1) and three equivalent Hg(1) atoms. All Hg(2)-Hg(1) bond lengths are 1.26 Å. In the second Hg site, Hg(1) is bonded in a 5-coordinate geometry to one K(1), one V(1), one Hg(2), and two equivalent Hg(1) atoms. Both Hg(1)-Hg(1) bond lengths are 0.73 Å.