data_BaTc2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTc2Hg
_chemical_formula_sum   'Ba1 Tc2 Hg1'
_cell_volume   89.6
_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
  Ba  Ba0  1  0.0  0.0  0.07  1.0
  Tc  Tc2  1  0.0  0.0  0.33  1.0
  Tc  Tc3  1  0.63  0.63  0.48  1.0
  Hg  Hg1  1  0.63  0.63  0.8  1.0

data_BaTc2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTc2Hg
_chemical_formula_sum   'Ba2 Tc4 Hg2'
_cell_volume   179.21
_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
  Ba  Ba0  2  0.0  0.0  0.07  1.0
  Tc  Tc1  2  0.0  0.0  0.33  1.0
  Tc  Tc2  2  0.13  0.5  0.48  1.0
  Hg  Hg3  2  0.13  0.5  0.8  1.0

Ba Tc Tc Hg
Ba Tc Tc Hg 0 1 o o o 0 3 o - - 0 3 - o - 0 3 - - - 1 2 - - o 1 2 o - o 1 2 - o o 2 3 o o o 3 3 + o o 3 3 o + o 
BaTc2Hg crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 1-coordinate geometry to one Tc(1) and three equivalent Hg(1) atoms. The Ba(1)-Tc(1) bond length is 2.20 Å. There is one shorter (2.87 Å) and two longer (3.31 Å) Ba(1)-Hg(1) bond lengths. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a distorted single-bond geometry to one Ba(1) and one Tc(2) atom. The Tc(1)-Tc(2) bond length is 2.13 Å. In the second Tc site, Tc(2) is bonded in a 2-coordinate geometry to one Tc(1) and one Hg(1) atom. The Tc(2)-Hg(1) bond length is 2.68 Å. Hg(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Tc(2) atom.