The material described by K3Hg crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(1), four equivalent K(2), and four equivalent Hg(1) atoms to form distorted KK8Hg4 cuboctahedra that share corners with twelve equivalent K(1)K8Hg4 cuboctahedra, edges with eight equivalent K(1)K8Hg4 cuboctahedra, edges with eight equivalent K(2)K8Hg4 cuboctahedra, edges with eight equivalent Hg(1)K12 cuboctahedra, faces with four equivalent K(2)K8Hg4 cuboctahedra, faces with four equivalent Hg(1)K12 cuboctahedra, and faces with ten equivalent K(1)K8Hg4 cuboctahedra. In the second K site, K(2) is bonded to eight equivalent K(1) and four equivalent Hg(1) atoms to form distorted KK8Hg4 cuboctahedra that share corners with four equivalent K(2)K8Hg4 cuboctahedra, corners with eight equivalent Hg(1)K12 cuboctahedra, edges with eight equivalent K(2)K8Hg4 cuboctahedra, edges with sixteen equivalent K(1)K8Hg4 cuboctahedra, faces with four equivalent K(2)K8Hg4 cuboctahedra, faces with six equivalent Hg(1)K12 cuboctahedra, and faces with eight equivalent K(1)K8Hg4 cuboctahedra. Hg(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form distorted HgK12 cuboctahedra that share corners with four equivalent Hg(1)K12 cuboctahedra, corners with eight equivalent K(2)K8Hg4 cuboctahedra, edges with eight equivalent Hg(1)K12 cuboctahedra, edges with sixteen equivalent K(1)K8Hg4 cuboctahedra, faces with four equivalent Hg(1)K12 cuboctahedra, faces with six equivalent K(2)K8Hg4 cuboctahedra, and faces with eight equivalent K(1)K8Hg4 cuboctahedra. is represented by the CIF file [CIF]
data_K3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.035
_cell_length_b   7.035
_cell_length_c   7.035
_cell_angle_alpha   131.163
_cell_angle_beta   131.163
_cell_angle_gamma   71.554
_symmetry_Int_Tables_number   1
_cell_volume   193.062
_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  K0  1  0.750  0.250  0.500  1.0
  K  K1  1  0.250  0.750  0.500  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  Hg  Hg3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by K3Hg crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(1), four equivalent K(2), and four equivalent Hg(1) atoms to form distorted KK8Hg4 cuboctahedra that share corners with twelve equivalent K(1)K8Hg4 cuboctahedra, edges with eight equivalent K(1)K8Hg4 cuboctahedra, edges with eight equivalent K(2)K8Hg4 cuboctahedra, edges with eight equivalent Hg(1)K12 cuboctahedra, faces with four equivalent K(2)K8Hg4 cuboctahedra, faces with four equivalent Hg(1)K12 cuboctahedra, and faces with ten equivalent K(1)K8Hg4 cuboctahedra. In the second K site, K(2) is bonded to eight equivalent K(1) and four equivalent Hg(1) atoms to form distorted KK8Hg4 cuboctahedra that share corners with four equivalent K(2)K8Hg4 cuboctahedra, corners with eight equivalent Hg(1)K12 cuboctahedra, edges with eight equivalent K(2)K8Hg4 cuboctahedra, edges with sixteen equivalent K(1)K8Hg4 cuboctahedra, faces with four equivalent K(2)K8Hg4 cuboctahedra, faces with six equivalent Hg(1)K12 cuboctahedra, and faces with eight equivalent K(1)K8Hg4 cuboctahedra. Hg(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form distorted HgK12 cuboctahedra that share corners with four equivalent Hg(1)K12 cuboctahedra, corners with eight equivalent K(2)K8Hg4 cuboctahedra, edges with eight equivalent Hg(1)K12 cuboctahedra, edges with sixteen equivalent K(1)K8Hg4 cuboctahedra, faces with four equivalent Hg(1)K12 cuboctahedra, faces with six equivalent K(2)K8Hg4 cuboctahedra, and faces with eight equivalent K(1)K8Hg4 cuboctahedra. is represented by the CIF file [CIF]
data_K3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.035
_cell_length_b   7.035
_cell_length_c   7.035
_cell_angle_alpha   131.163
_cell_angle_beta   131.163
_cell_angle_gamma   71.554
_symmetry_Int_Tables_number   1
_cell_volume   193.062
_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  K0  1  0.750  0.250  0.500  1.0
  K  K1  1  0.250  0.750  0.500  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  Hg  Hg3  1  0.000  0.000  0.000  1.0
[/CIF]
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