data_CaCrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrHg2
_chemical_formula_sum   'Ca1 Cr1 Hg2'
_cell_volume   96.88
_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  0.31  1.0
  Cr  Cr1  1  0.9  0.9  0.43  1.0
  Hg  Hg2  1  0.0  0.0  0.49  1.0
  Hg  Hg3  1  0.9  0.9  0.63  1.0

data_CaCrHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCrHg2
_chemical_formula_sum   'Ca2 Cr2 Hg4'
_cell_volume   193.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.31  1.0
  Cr  Cr1  2  0.4  0.5  0.43  1.0
  Hg  Hg2  2  0.0  0.0  0.49  1.0
  Hg  Hg3  2  0.4  0.5  0.63  1.0

Ca Cr Hg Hg
CaCrHg2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaCrHg2 clusters. Ca(1) is bonded in a 2-coordinate geometry to one Cr(1) and one Hg(1) atom. The Ca(1)-Cr(1) bond length is 0.97 Å. The Ca(1)-Hg(1) bond length is 1.24 Å. Cr(1) is bonded in a distorted L-shaped geometry to one Ca(1), one Hg(1), and one Hg(2) atom. The Cr(1)-Hg(1) bond length is 0.72 Å. The Cr(1)-Hg(2) bond length is 1.37 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted single-bond geometry to one Ca(1), one Cr(1), and one Hg(2) atom. The Hg(1)-Hg(2) bond length is 1.08 Å. In the second Hg site, Hg(2) is bonded in a 2-coordinate geometry to one Cr(1) and one Hg(1) atom.