data_Cd2NiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   6.64
_cell_angle_alpha   154.2
_cell_angle_beta   140.33
_cell_angle_gamma   47.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2NiHg
_chemical_formula_sum   'Cd2 Ni1 Hg1'
_cell_volume   80.95
_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
  Cd  Cd0  1  0.0  0.25  0.79  1.0
  Cd  Cd1  1  0.48  0.0  0.28  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.06  1.0

data_Cd2NiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.5
_cell_length_c   6.64
_cell_angle_alpha   109.84
_cell_angle_beta   102.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2NiHg
_chemical_formula_sum   'Cd2 Ni1 Hg1'
_cell_volume   80.95
_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
  Cd  Cd0  1  0.0  0.28  0.79  1.0
  Cd  Cd1  1  0.75  0.54  0.54  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.06  0.06  1.0

Cd Cd Ni Hg
NiHgCd2 crystallizes in the triclinic P1 space group. Ni(1) is bonded in a distorted single-bond geometry to one Hg(1), one Cd(1), and one Cd(2) atom. The Ni(1)-Hg(1) bond length is 0.43 Å. The Ni(1)-Cd(1) bond length is 3.00 Å. The Ni(1)-Cd(2) bond length is 2.14 Å. Hg(1) is bonded in a single-bond geometry to one Ni(1) and two equivalent Cd(1) atoms. There is one shorter (3.38 Å) and one longer (3.41 Å) Hg(1)-Cd(1) bond length. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 7-coordinate geometry to one Ni(1), two equivalent Hg(1), two equivalent Cd(1), and two equivalent Cd(2) atoms. Both Cd(1)-Cd(1) bond lengths are 2.96 Å. There is one shorter (2.38 Å) and one longer (3.18 Å) Cd(1)-Cd(2) bond length. In the second Cd site, Cd(2) is bonded in a 1-coordinate geometry to one Ni(1) and two equivalent Cd(1) atoms.