data_KCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuHg2
_chemical_formula_sum   'K1 Cu1 Hg2'
_cell_volume   104.6
_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  K3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.74  0.74  0.74  1.0
  Hg  Hg1  1  0.87  0.87  0.87  1.0
  Hg  Hg2  1  0.61  0.61  0.61  1.0

data_KCuHg2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   12.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCuHg2
_chemical_formula_sum   'K3 Cu3 Hg6'
_cell_volume   313.8
_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
  Cu  Cu1  3  0.0  0.0  0.26  1.0
  Hg  Hg2  3  0.0  0.0  0.13  1.0
  Hg  Hg3  3  0.0  0.0  0.39  1.0

K Cu Hg Hg
K Cu Hg Hg 0 2 - - - 1 3 o o o 1 2 o o o 
KCuHg2 crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to three equivalent Cu(1) and one Hg(1) atom. All K(1)-Cu(1) bond lengths are 3.20 Å. The K(1)-Hg(1) bond length is 1.69 Å. Cu(1) is bonded in a distorted linear geometry to three equivalent K(1), one Hg(1), and one Hg(2) atom. The Cu(1)-Hg(1) bond length is 1.69 Å. The Cu(1)-Hg(2) bond length is 1.69 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to one K(1) and one Cu(1) atom. In the second Hg site, Hg(2) is bonded in a distorted single-bond geometry to one Cu(1) atom.