data_KReHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KReHg2
_chemical_formula_sum   'K1 Re1 Hg2'
_cell_volume   101.1
_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  K2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.55  0.55  0.55  1.0
  Hg  Hg0  1  0.7  0.7  0.7  1.0
  Hg  Hg1  1  0.85  0.85  0.85  1.0

data_KReHg2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KReHg2
_chemical_formula_sum   'K3 Re3 Hg6'
_cell_volume   303.31
_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
  Re  Re1  3  0.0  0.0  0.45  1.0
  Hg  Hg2  3  0.0  0.0  0.15  1.0
  Hg  Hg3  3  0.0  0.0  0.3  1.0

K Re Hg Hg
K Re Hg Hg 0 3 - - - 1 2 o o o 2 3 o o o 
KReHg2 crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to one Hg(2) and three equivalent Hg(1) atoms. The K(1)-Hg(2) bond length is 1.94 Å. All K(1)-Hg(1) bond lengths are 3.04 Å. Re(1) is bonded in a distorted single-bond geometry to one Hg(1) atom. The Re(1)-Hg(1) bond length is 1.94 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to three equivalent K(1), one Re(1), and one Hg(2) atom to form corner-sharing HgK3ReHg trigonal bipyramids. The Hg(1)-Hg(2) bond length is 1.94 Å. In the second Hg site, Hg(2) is bonded in a distorted single-bond geometry to one K(1) and one Hg(1) atom.