data_KNi4Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNi4Hg
_chemical_formula_sum   'K1 Ni4 Hg1'
_cell_volume   91.47
_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  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.46  0.46  0.69  1.0
  Ni  Ni3  1  0.46  0.69  0.46  1.0
  Ni  Ni4  1  0.69  0.46  0.46  1.0
  Ni  Ni5  1  0.69  0.69  0.69  1.0
  Hg  Hg0  1  0.36  0.36  0.36  1.0

data_KNi4Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNi4Hg
_chemical_formula_sum   'K3 Ni12 Hg3'
_cell_volume   274.41
_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
  Ni  Ni1  9  0.07  0.15  0.46  1.0
  Ni  Ni2  3  0.0  0.0  0.31  1.0
  Hg  Hg3  3  0.0  0.0  0.64  1.0

K Ni Ni Ni Ni Hg
KNi4Hg crystallizes in the trigonal R3m space group. K(1) is bonded in a 15-coordinate geometry to three equivalent Ni(2), nine equivalent Ni(1), and three equivalent Hg(1) atoms. All K(1)-Ni(2) bond lengths are 2.93 Å. There are six shorter (3.09 Å) and three longer (3.41 Å) K(1)-Ni(1) bond lengths. All K(1)-Hg(1) bond lengths are 2.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to three equivalent K(1), one Ni(2), two equivalent Ni(1), and two equivalent Hg(1) atoms. The Ni(1)-Ni(2) bond length is 1.95 Å. Both Ni(1)-Ni(1) bond lengths are 1.13 Å. There is one shorter (2.26 Å) and one longer (3.00 Å) Ni(1)-Hg(1) bond length. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent K(1), three equivalent Ni(1), and three equivalent Hg(1) atoms. All Ni(2)-Hg(1) bond lengths are 2.92 Å. Hg(1) is bonded in a 12-coordinate geometry to three equivalent K(1), three equivalent Ni(2), and six equivalent Ni(1) atoms.