data_Ni4HgCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni4HgCl
_chemical_formula_sum   'Ni4 Hg1 Cl1'
_cell_volume   85.29
_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
  Ni  Ni2  1  0.36  0.63  0.36  1.0
  Ni  Ni3  1  0.63  0.36  0.36  1.0
  Ni  Ni4  1  0.63  0.63  0.63  1.0
  Ni  Ni5  1  0.36  0.36  0.63  1.0
  Hg  Hg1  1  0.24  0.24  0.24  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ni4HgCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ni4HgCl
_chemical_formula_sum   'Ni12 Hg3 Cl3'
_cell_volume   255.88
_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
  Ni  Ni0  9  0.09  0.18  0.55  1.0
  Ni  Ni1  3  0.0  0.0  0.37  1.0
  Hg  Hg2  3  0.0  0.0  0.76  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Ni Ni Ni Ni Hg Cl
Ni Ni Ni Ni Hg Cl 0 3 o o o 0 1 o o o 0 2 o o o 0 4 o + o 0 4 o o o 0 5 o + o 1 3 o o o 1 2 o o o 1 4 + o o 1 4 o o o 1 5 + o o 2 3 o o o 2 4 + o o 2 4 o + o 2 4 o o + 2 5 + + o 2 5 + o + 2 5 o + + 3 4 o o + 3 4 o o o 3 5 o o + 4 5 o o o 4 5 o o + 4 5 + o o 4 5 o + o 
Ni4HgCl crystallizes in the trigonal R3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to one Ni(2), two equivalent Ni(1), two equivalent Hg(1), and one Cl(1) atom. The Ni(1)-Ni(2) bond length is 2.25 Å. Both Ni(1)-Ni(1) bond lengths are 1.30 Å. There is one shorter (2.58 Å) and one longer (2.64 Å) Ni(1)-Hg(1) bond length. The Ni(1)-Cl(1) bond length is 2.53 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Ni(1), three equivalent Hg(1), and three equivalent Cl(1) atoms. All Ni(2)-Hg(1) bond lengths are 2.92 Å. All Ni(2)-Cl(1) bond lengths are 2.90 Å. Hg(1) is bonded in a 13-coordinate geometry to three equivalent Ni(2), six equivalent Ni(1), and four equivalent Cl(1) atoms. There is one shorter (2.91 Å) and three longer (3.07 Å) Hg(1)-Cl(1) bond lengths. Cl(1) is bonded in a 3-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), and four equivalent Hg(1) atoms.