data_Zn2NiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.64
_cell_angle_alpha   104.94
_cell_angle_beta   104.94
_cell_angle_gamma   36.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2NiHg
_chemical_formula_sum   'Zn2 Ni1 Hg1'
_cell_volume   61.74
_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
  Zn  Zn2  1  0.52  0.0  0.52  1.0
  Zn  Zn3  1  0.44  0.0  0.95  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.98  0.0  0.23  1.0

data_Zn2NiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.64
_cell_length_c   4.84
_cell_angle_alpha   104.94
_cell_angle_beta   108.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2NiHg
_chemical_formula_sum   'Zn2 Ni1 Hg1'
_cell_volume   61.74
_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
  Zn  Zn0  1  0.0  0.52  0.52  1.0
  Zn  Zn1  1  0.0  0.95  0.44  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.23  0.98  1.0

Zn Zn Ni Hg
Zn Zn Ni Hg 0 1 o o - 0 1 o o o 0 3 - o o 0 2 + o + 1 2 o o + 1 3 o o + 2 3 - o o 
NiHgZn2 crystallizes in the triclinic P1 space group. Ni(1) is bonded in a 1-coordinate geometry to one Hg(1), one Zn(1), and one Zn(2) atom. The Ni(1)-Hg(1) bond length is 1.12 Å. The Ni(1)-Zn(1) bond length is 2.78 Å. The Ni(1)-Zn(2) bond length is 2.19 Å. Hg(1) is bonded in a distorted single-bond geometry to one Ni(1) and two equivalent Zn(1) atoms. There is one shorter (2.61 Å) and one longer (2.88 Å) Hg(1)-Zn(1) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 7-coordinate geometry to one Ni(1), two equivalent Hg(1), two equivalent Zn(1), and two equivalent Zn(2) atoms. Both Zn(1)-Zn(1) bond lengths are 3.00 Å. There is one shorter (2.11 Å) and one longer (2.60 Å) Zn(1)-Zn(2) bond length. In the second Zn site, Zn(2) is bonded in a 1-coordinate geometry to one Ni(1) and two equivalent Zn(1) atoms.