data_Ca2CdHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   146.15
_cell_angle_beta   131.08
_cell_angle_gamma   60.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CdHg
_chemical_formula_sum   'Ca2 Cd1 Hg1'
_cell_volume   114.42
_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
  Ca  Ca0  1  0.0  0.0  0.93  1.0
  Ca  Ca1  1  0.89  0.0  0.98  1.0
  Cd  Cd2  1  0.0  0.0  0.88  1.0
  Hg  Hg3  1  0.0  0.69  0.65  1.0

data_Ca2CdHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   5.39
_cell_length_c   6.5
_cell_angle_alpha   114.46
_cell_angle_beta   106.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CdHg
_chemical_formula_sum   'Ca2 Cd1 Hg1'
_cell_volume   114.42
_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
  Ca  Ca0  1  0.07  0.07  0.07  1.0
  Ca  Ca1  1  0.92  0.02  0.92  1.0
  Cd  Cd2  1  0.12  0.12  0.12  1.0
  Hg  Hg3  1  0.35  0.05  0.05  1.0

Ca Ca Cd Hg
Ca Ca Cd Hg 0 2 o o o 0 1 - o o 0 3 o - o 2 3 o - o 
Ca2HgCd crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca2HgCd cluster. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Ca(2), one Hg(1), and one Cd(1) atom. The Ca(1)-Ca(2) bond length is 0.92 Å. The Ca(1)-Hg(1) bond length is 1.13 Å. The Ca(1)-Cd(1) bond length is 0.31 Å. In the second Ca site, Ca(2) is bonded in a 1-coordinate geometry to one Ca(1) atom. Hg(1) is bonded in a 1-coordinate geometry to one Ca(1) atom. Cd(1) is bonded in a single-bond geometry to one Ca(1) atom.