data_K2ScHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   11.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ScHg
_chemical_formula_sum   'K2 Sc1 Hg1'
_cell_volume   151.99
_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  K1  1  0.8  0.8  0.51  1.0
  K  K2  1  0.8  0.8  0.19  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.85  1.0

data_K2ScHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   11.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2ScHg
_chemical_formula_sum   'K4 Sc2 Hg2'
_cell_volume   303.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.3  0.5  0.19  1.0
  K  K1  2  0.3  0.5  0.51  1.0
  Sc  Sc2  2  0.0  0.0  0.0  1.0
  Hg  Hg3  2  0.0  0.0  0.85  1.0

K K Sc Hg
K K Sc Hg 0 0 + o o 0 0 o + o 0 1 o o o 0 3 + + o 1 2 + + o 2 3 o o - 
K2ScHg crystallizes in the monoclinic Cm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to one K(2), four equivalent K(1), and one Hg(1) atom to form a mixture of distorted corner and edge-sharing KK5Hg octahedra. The corner-sharing octahedra are not tilted. The K(1)-K(2) bond length is 3.70 Å. All K(1)-K(1) bond lengths are 3.60 Å. The K(1)-Hg(1) bond length is 4.13 Å. In the second K site, K(2) is bonded in a single-bond geometry to one K(1) and one Sc(1) atom. The K(2)-Sc(1) bond length is 2.47 Å. Sc(1) is bonded in a distorted bent 150 degrees geometry to one K(2) and one Hg(1) atom. The Sc(1)-Hg(1) bond length is 1.74 Å. Hg(1) is bonded in a single-bond geometry to one K(1) and one Sc(1) atom.