data_CrCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   8.6
_cell_angle_alpha   21.74
_cell_angle_beta   21.74
_cell_angle_gamma   21.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuHg2
_chemical_formula_sum   'Cr1 Cu1 Hg2'
_cell_volume   76.42
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.59  1.0
  Hg  Hg2  1  0.0  0.0  0.22  1.0
  Hg  Hg3  1  0.0  0.0  0.96  1.0

data_CrCuHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.62
_cell_length_b   3.24
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   102.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrCuHg2
_chemical_formula_sum   'Cr2 Cu2 Hg4'
_cell_volume   152.84
_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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.41  1.0
  Hg  Hg2  2  0.0  0.0  0.04  1.0
  Hg  Hg3  2  0.0  0.0  0.78  1.0

Cr Cu Hg Hg
Cr Cu Hg Hg 0 3 o o - 0 1 o o - 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 1 3 o o o 2 3 o o - 
CrCuHg2 crystallizes in the monoclinic Cm space group. Cr(1) is bonded in a distorted single-bond geometry to one Hg(1) and one Hg(2) atom. The Cr(1)-Hg(1) bond length is 1.90 Å. The Cr(1)-Hg(2) bond length is 0.38 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six Cu(1,1); one Hg(1); and one Hg(2) atom to form a mixture of distorted corner and edge-sharing CuCu6Hg2 hexagonal bipyramids. All Cu(1)-Cu(1,1) bond lengths are 3.24 Å. The Cu(1)-Hg(1) bond length is 3.16 Å. The Cu(1)-Hg(2) bond length is 3.16 Å. In the second Cu site, Cu(1) is bonded to six Cu(1,1); one Hg(1); and one Hg(2) atom to form a mixture of distorted corner and edge-sharing CuCu6Hg2 hexagonal bipyramids. Both Cu(1)-Cu(1) bond lengths are 3.24 Å. The Cu(1)-Hg(1) bond length is 3.16 Å. The Cu(1)-Hg(2) bond length is 3.16 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a single-bond geometry to one Cr(1) and one Cu(1) atom. In the second Hg site, Hg(2) is bonded in a single-bond geometry to one Cr(1) and one Cu(1) atom.