data_BaTc2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTc2Hg
_chemical_formula_sum   'Ba1 Tc2 Hg1'
_cell_volume   86.89
_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  0.0  1.0
  Tc  Tc2  1  0.58  0.71  0.5  1.0
  Tc  Tc3  1  0.58  0.29  0.5  1.0
  Hg  Hg1  1  0.16  0.0  0.0  1.0

data_BaTc2Hg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.56
_cell_length_b   3.0
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   110.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaTc2Hg
_chemical_formula_sum   'Ba1 Tc2 Hg1'
_cell_volume   86.89
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  1.0
  Tc  Tc1  1  0.58  0.5  0.29  1.0
  Tc  Tc2  1  0.58  0.5  0.71  1.0
  Hg  Hg3  1  0.16  0.0  0.0  1.0

Ba Tc Tc Hg
BaTc2Hg crystallizes in the triclinic P1 space group. Ba(1) is bonded in a single-bond geometry to two equivalent Tc(1), two equivalent Tc(2), and one Hg(1) atom. There is one shorter (2.77 Å) and one longer (2.78 Å) Ba(1)-Tc(1) bond length. Both Ba(1)-Tc(2) bond lengths are 3.62 Å. The Ba(1)-Hg(1) bond length is 0.87 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and two equivalent Tc(2) atoms. There is one shorter (2.33 Å) and one longer (3.24 Å) Tc(1)-Tc(2) bond length. In the second Tc site, Tc(2) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Tc(1), two equivalent Tc(2), and two equivalent Hg(1) atoms. Both Tc(2)-Tc(2) bond lengths are 3.00 Å. There is one shorter (2.77 Å) and one longer (2.78 Å) Tc(2)-Hg(1) bond length. Hg(1) is bonded in a single-bond geometry to one Ba(1) and two equivalent Tc(2) atoms.