data_Hf2TaHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaHg
_chemical_formula_sum   'Hf2 Ta1 Hg1'
_cell_volume   83.55
_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
  Hf  Hf0  1  0.96  0.0  0.18  1.0
  Hf  Hf1  1  0.96  0.0  0.97  1.0
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.57  1.0

data_Hf2TaHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaHg
_chemical_formula_sum   'Hf2 Ta1 Hg1'
_cell_volume   83.55
_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
  Hf  Hf0  1  0.96  0.0  0.18  1.0
  Hf  Hf1  1  0.96  0.0  0.97  1.0
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.57  1.0

Hf Hf Ta Hg
Hf2TaHg crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Ta(1) and one Hg(1) atom. The Hf(1)-Ta(1) bond length is 1.64 Å. The Hf(1)-Hg(1) bond length is 3.62 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Ta(1) and one Hg(1) atom. The Hf(2)-Ta(1) bond length is 0.29 Å. The Hf(2)-Hg(1) bond length is 3.62 Å. Ta(1) is bonded in a distorted single-bond geometry to one Hf(1) and one Hf(2) atom. Hg(1) is bonded to one Hf(1), one Hf(2), and four equivalent Hg(1) atoms to form a mixture of corner and edge-sharing HgHf2Hg4 octahedra. The corner-sharing octahedra are not tilted. All Hg(1)-Hg(1) bond lengths are 3.04 Å.