data_Ni2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2Hg
_chemical_formula_sum   'Ni4 Hg2'
_cell_volume   84.28
_cell_formula_units_Z   2
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  0.35  0.61  0.61  1.0
  Ni  Ni3  1  0.61  0.35  0.61  1.0
  Ni  Ni4  1  0.61  0.61  0.35  1.0
  Ni  Ni5  1  0.35  0.35  0.35  1.0
  Hg  Hg0  1  0.74  0.74  0.74  1.0
  Hg  Hg1  1  0.0  0.0  0.0  1.0

data_Ni2Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ni2Hg
_chemical_formula_sum   'Ni12 Hg6'
_cell_volume   252.85
_cell_formula_units_Z   6
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  0.17  0.09  0.48  1.0
  Ni  Ni1  3  0.0  0.0  0.65  1.0
  Hg  Hg2  3  0.0  0.0  0.0  1.0
  Hg  Hg3  3  0.0  0.0  0.26  1.0

Ni Ni Ni Ni Hg Hg
Ni Ni Ni Ni Hg Hg 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 0 4 - o o 0 5 o + + 1 2 o o o 1 3 o o o 1 4 o o o 1 4 o - o 1 5 + o + 2 3 o o o 2 4 o o o 2 4 o o - 2 5 + + o 3 4 o o - 3 4 o - o 3 4 - o o 3 5 + o o 3 5 o + o 3 5 o o + 4 5 o + + 4 5 + o + 4 5 + + o 4 5 + + + 
NiHgNi crystallizes in the trigonal R3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to one Ni(2), two equivalent Ni(1), one Hg(1), and one Hg(2) atom. The Ni(1)-Ni(2) bond length is 2.22 Å. Both Ni(1)-Ni(1) bond lengths are 1.28 Å. The Ni(1)-Hg(1) bond length is 2.53 Å. The Ni(1)-Hg(2) bond length is 2.72 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 Hg(2) atoms. All Ni(2)-Hg(1) bond lengths are 2.92 Å. All Ni(2)-Hg(2) bond lengths are 2.85 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 3-coordinate geometry to three equivalent Ni(1) and three equivalent Ni(2) atoms. In the second Hg site, Hg(2) is bonded in a 6-coordinate geometry to three equivalent Ni(1) and three equivalent Ni(2) atoms.