data_KHfHg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfHg4
_chemical_formula_sum   'K1 Hf1 Hg4'
_cell_volume   153.67
_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  K5  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.13  0.13  0.13  1.0
  Hg  Hg1  1  0.19  0.19  0.31  1.0
  Hg  Hg2  1  0.19  0.31  0.19  1.0
  Hg  Hg3  1  0.31  0.19  0.19  1.0
  Hg  Hg4  1  0.31  0.31  0.31  1.0

data_KHfHg4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   14.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KHfHg4
_chemical_formula_sum   'K3 Hf3 Hg12'
_cell_volume   461.01
_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
  Hf  Hf1  3  0.0  0.0  0.87  1.0
  Hg  Hg2  9  0.04  0.08  0.77  1.0
  Hg  Hg3  3  0.0  0.0  0.69  1.0

K Hf Hg Hg Hg Hg
K Hf Hg Hg Hg Hg 0 1 o o o 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
KHfHg4 crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to one Hf(1), three equivalent Hg(1), and three equivalent Hg(2) atoms. The K(1)-Hf(1) bond length is 1.85 Å. All K(1)-Hg(1) bond lengths are 3.42 Å. All K(1)-Hg(2) bond lengths are 3.49 Å. Hf(1) is bonded in a distorted rectangular see-saw-like geometry to one K(1) and three equivalent Hg(1) atoms. All Hf(1)-Hg(1) bond lengths are 1.62 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 1.19 Å. In the second Hg site, Hg(1) is bonded in a 5-coordinate geometry to one K(1), one Hf(1), one Hg(2), and two equivalent Hg(1) atoms. Both Hg(1)-Hg(1) bond lengths are 0.69 Å.