data_Ta5Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   8.18
_cell_length_c   8.18
_cell_angle_alpha   19.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5Hg
_chemical_formula_sum   'Ta5 Hg1'
_cell_volume   113.14
_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
  Ta  Ta1  1  0.0  0.0  0.71  1.0
  Ta  Ta2  1  0.51  0.0  0.21  1.0
  Ta  Ta3  1  0.0  0.0  0.08  1.0
  Ta  Ta4  1  0.51  0.0  0.63  1.0
  Ta  Ta5  1  0.0  0.0  0.43  1.0
  Hg  Hg0  1  0.51  0.0  0.01  1.0

data_Ta5Hg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.8
_cell_length_b   5.01
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   99.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ta5Hg
_chemical_formula_sum   'Ta5 Hg1'
_cell_volume   113.14
_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
  Ta  Ta0  1  0.29  0.0  0.29  1.0
  Ta  Ta1  1  0.37  0.5  0.37  1.0
  Ta  Ta2  1  0.57  0.0  0.57  1.0
  Ta  Ta3  1  0.79  0.5  0.79  1.0
  Ta  Ta4  1  0.92  0.0  0.92  1.0
  Hg  Hg5  1  0.99  0.5  0.99  1.0

Ta Ta Ta Ta Ta Hg
Ta5Hg crystallizes in the triclinic P1 space group. There are five inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 8-coordinate geometry to one Ta(3), one Ta(5), two equivalent Ta(1), two equivalent Ta(4), and two equivalent Hg(1) atoms. The Ta(1)-Ta(3) bond length is 3.06 Å. The Ta(1)-Ta(5) bond length is 2.27 Å. Both Ta(1)-Ta(1) bond lengths are 2.80 Å. There is one shorter (2.56 Å) and one longer (2.62 Å) Ta(1)-Ta(4) bond length. There is one shorter (3.50 Å) and one longer (3.54 Å) Ta(1)-Hg(1) bond length. In the second Ta site, Ta(2) is bonded in a single-bond geometry to two equivalent Ta(5) and one Hg(1) atom. There is one shorter (3.05 Å) and one longer (3.10 Å) Ta(2)-Ta(5) bond length. The Ta(2)-Hg(1) bond length is 1.65 Å. In the third Ta site, Ta(3) is bonded in a distorted bent 150 degrees geometry to one Ta(1), one Ta(5), and two equivalent Hg(1) atoms. The Ta(3)-Ta(5) bond length is 2.84 Å. There is one shorter (2.54 Å) and one longer (2.61 Å) Ta(3)-Hg(1) bond length. In the fourth Ta site, Ta(4) is bonded in a 5-coordinate geometry to two equivalent Ta(1), two equivalent Ta(4), two equivalent Ta(5), and one Hg(1) atom. Both Ta(4)-Ta(4) bond lengths are 2.80 Å. There is one shorter (2.96 Å) and one longer (3.01 Å) Ta(4)-Ta(5) bond length. The Ta(4)-Hg(1) bond length is 3.12 Å. In the fifth Ta site, Ta(5) is bonded in a 8-coordinate geometry to one Ta(1), one Ta(3), two equivalent Ta(2), two equivalent Ta(4), and two equivalent Ta(5) atoms. Both Ta(5)-Ta(5) bond lengths are 2.80 Å. Hg(1) is bonded in a distorted single-bond geometry to one Ta(2), one Ta(4), two equivalent Ta(1), and two equivalent Ta(3) atoms.