data_Tc2HgCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2HgCl
_chemical_formula_sum   'Tc2 Hg1 Cl1'
_cell_volume   69.9
_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
  Tc  Tc2  1  0.27  0.27  0.27  1.0
  Tc  Tc3  1  0.9  0.9  0.9  1.0
  Hg  Hg1  1  0.63  0.63  0.63  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Tc2HgCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   11.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tc2HgCl
_chemical_formula_sum   'Tc6 Hg3 Cl3'
_cell_volume   209.71
_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
  Tc  Tc0  3  0.0  0.0  0.1  1.0
  Tc  Tc1  3  0.0  0.0  0.73  1.0
  Hg  Hg2  3  0.0  0.0  0.37  1.0
  Cl  Cl3  3  0.0  0.0  1.0  1.0

Tc Tc Hg Cl
Tc Tc Hg Cl 0 3 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 + + + 1 2 + o o 1 2 o + o 1 2 o o + 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o 
Tc2HgCl crystallizes in the trigonal R3m space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 10-coordinate geometry to three equivalent Tc(2), three equivalent Hg(1), and four equivalent Cl(1) atoms. All Tc(1)-Tc(2) bond lengths are 2.69 Å. All Tc(1)-Hg(1) bond lengths are 2.69 Å. There are three shorter (2.77 Å) and one longer (3.05 Å) Tc(1)-Cl(1) bond length. In the second Tc site, Tc(2) is bonded in a single-bond geometry to three equivalent Tc(1), four equivalent Hg(1), and one Cl(1) atom. There are three shorter (2.77 Å) and one longer (3.05 Å) Tc(2)-Hg(1) bond length. The Tc(2)-Cl(1) bond length is 1.08 Å. Hg(1) is bonded in a 10-coordinate geometry to three equivalent Tc(1), four equivalent Tc(2), and three equivalent Cl(1) atoms. All Hg(1)-Cl(1) bond lengths are 2.69 Å. Cl(1) is bonded in a single-bond geometry to one Tc(2), four equivalent Tc(1), and three equivalent Hg(1) atoms.