data_CaCu4Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu4Hg
_chemical_formula_sum   'Ca1 Cu4 Hg1'
_cell_volume   95.9
_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  0.0  1.0
  Cu  Cu1  1  0.54  0.54  0.73  1.0
  Cu  Cu2  1  0.54  0.73  0.54  1.0
  Cu  Cu3  1  0.73  0.54  0.54  1.0
  Cu  Cu4  1  0.73  0.73  0.73  1.0
  Hg  Hg5  1  0.45  0.45  0.45  1.0

data_CaCu4Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaCu4Hg
_chemical_formula_sum   'Ca3 Cu12 Hg3'
_cell_volume   287.71
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Cu  Cu1  9  0.06  0.12  0.4  1.0
  Cu  Cu2  3  0.0  0.0  0.27  1.0
  Hg  Hg3  3  0.0  0.0  0.55  1.0

Ca Cu Cu Cu Cu Hg
CaCu4Hg crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 13-coordinate geometry to four equivalent Cu(2), six equivalent Cu(1), and three equivalent Hg(1) atoms. There are three shorter (3.06 Å) and one longer (3.45 Å) Ca(1)-Cu(2) bond length. All Ca(1)-Cu(1) bond lengths are 2.85 Å. All Ca(1)-Hg(1) bond lengths are 3.31 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one Cu(2), two equivalent Cu(1), and one Hg(1) atom. The Cu(1)-Cu(2) bond length is 1.66 Å. Both Cu(1)-Cu(1) bond lengths are 0.96 Å. The Cu(1)-Hg(1) bond length is 2.00 Å. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to four equivalent Ca(1), three equivalent Cu(1), and three equivalent Hg(1) atoms. All Cu(2)-Hg(1) bond lengths are 3.05 Å. Hg(1) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Cu(1), and three equivalent Cu(2) atoms.