data_Tc2HgW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2HgW
_chemical_formula_sum   'Tc2 Hg1 W1'
_cell_volume   65.05
_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  Tc1  1  0.6  0.6  0.6  1.0
  Tc  Tc2  1  0.79  0.79  0.79  1.0
  Hg  Hg0  1  0.19  0.19  0.19  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_Tc2HgW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tc2HgW
_chemical_formula_sum   'Tc6 Hg3 W3'
_cell_volume   195.16
_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  0.21  1.0
  Tc  Tc1  3  0.0  0.0  0.4  1.0
  Hg  Hg2  3  0.0  0.0  0.81  1.0
  W  W3  3  0.0  0.0  0.0  1.0

Tc Tc Hg W
Tc Tc Hg W 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 1 o o o 1 2 o + + 1 2 + o + 1 2 + + o 1 3 + + + 2 3 o o o 
WTc2Hg crystallizes in the trigonal R3m space group. W(1) is bonded in a 2-coordinate geometry to one Tc(2), three equivalent Tc(1), and one Hg(1) atom. The W(1)-Tc(2) bond length is 2.34 Å. All W(1)-Tc(1) bond lengths are 2.72 Å. The W(1)-Hg(1) bond length is 2.12 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 7-coordinate geometry to three equivalent W(1), one Tc(2), and three equivalent Hg(1) atoms. The Tc(1)-Tc(2) bond length is 2.12 Å. All Tc(1)-Hg(1) bond lengths are 2.72 Å. In the second Tc site, Tc(2) is bonded in a 1-coordinate geometry to one W(1) and one Tc(1) atom. Hg(1) is bonded in a distorted single-bond geometry to one W(1) and three equivalent Tc(1) atoms.