data_KNaFeHg
_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   KNaFeHg
_chemical_formula_sum   'K1 Na1 Fe1 Hg1'
_cell_volume   101.01
_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  0.85  0.85  0.85  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.54  0.54  0.54  1.0
  Hg  Hg1  1  0.7  0.7  0.7  1.0

data_KNaFeHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNaFeHg
_chemical_formula_sum   'K3 Na3 Fe3 Hg3'
_cell_volume   303.03
_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  0.15  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  Fe  Fe2  3  0.0  0.0  0.46  1.0
  Hg  Hg3  3  0.0  0.0  0.3  1.0

K Na Fe Hg
K Na Fe Hg 0 3 o o o 0 1 + + + 2 3 o o o 
KNaFeHg crystallizes in the trigonal R3m space group. K(1) is bonded in a 1-coordinate geometry to one Na(1), three equivalent Fe(1), and one Hg(1) atom. The K(1)-Na(1) bond length is 1.94 Å. All K(1)-Fe(1) bond lengths are 3.04 Å. The K(1)-Hg(1) bond length is 1.94 Å. Na(1) is bonded to one K(1) and three equivalent Hg(1) atoms to form distorted NaKHg3 trigonal pyramids that share corners with six equivalent Na(1)KHg3 trigonal pyramids and edges with three equivalent Fe(1)K3Hg trigonal pyramids. All Na(1)-Hg(1) bond lengths are 3.04 Å. Fe(1) is bonded to three equivalent K(1) and one Hg(1) atom to form distorted FeK3Hg trigonal pyramids that share corners with six equivalent Fe(1)K3Hg trigonal pyramids and edges with three equivalent Na(1)KHg3 trigonal pyramids. The Fe(1)-Hg(1) bond length is 1.94 Å. Hg(1) is bonded in a 5-coordinate geometry to one K(1), three equivalent Na(1), and one Fe(1) atom.