data_CuTc4Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTc4Hg
_chemical_formula_sum   'Cu1 Tc4 Hg1'
_cell_volume   97.48
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.57  0.74  0.57  1.0
  Tc  Tc3  1  0.74  0.57  0.57  1.0
  Tc  Tc4  1  0.74  0.74  0.74  1.0
  Tc  Tc5  1  0.57  0.57  0.74  1.0
  Hg  Hg1  1  0.48  0.48  0.48  1.0

data_CuTc4Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CuTc4Hg
_chemical_formula_sum   'Cu3 Tc12 Hg3'
_cell_volume   292.44
_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
  Tc  Tc0  9  0.06  0.11  0.38  1.0
  Cu  Cu1  3  0.0  0.0  0.0  1.0
  Tc  Tc2  3  0.0  0.0  0.26  1.0
  Hg  Hg3  3  0.0  0.0  0.52  1.0

Cu Tc Tc Tc Tc Hg
Tc4CuHg crystallizes in the trigonal R3m space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 2-coordinate geometry to one Tc(2), two equivalent Tc(1), two equivalent Cu(1), and one Hg(1) atom. The Tc(1)-Tc(2) bond length is 1.50 Å. Both Tc(1)-Tc(1) bond lengths are 0.86 Å. Both Tc(1)-Cu(1) bond lengths are 2.82 Å. The Tc(1)-Hg(1) bond length is 1.91 Å. In the second Tc site, Tc(2) is bonded in a 3-coordinate geometry to three equivalent Tc(1), four equivalent Cu(1), and three equivalent Hg(1) atoms. There are three shorter (3.11 Å) and one longer (3.34 Å) Tc(2)-Cu(1) bond length. All Tc(2)-Hg(1) bond lengths are 3.13 Å. Cu(1) is bonded in a 10-coordinate geometry to four equivalent Tc(2) and six equivalent Tc(1) atoms. Hg(1) is bonded in a 6-coordinate geometry to three equivalent Tc(1) and three equivalent Tc(2) atoms.