data_TaV2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   133.84
_cell_angle_beta   133.84
_cell_angle_gamma   67.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV2Hg
_chemical_formula_sum   'Ta1 V2 Hg1'
_cell_volume   66.11
_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  0.21  1.0
  V  V2  1  0.0  0.98  0.1  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.98  0.0  0.1  1.0

data_TaV2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   5.06
_cell_angle_alpha   113.08
_cell_angle_beta   113.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV2Hg
_chemical_formula_sum   'Ta1 V2 Hg1'
_cell_volume   66.11
_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  Ta0  1  0.79  0.0  0.79  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.88  0.98  0.88  1.0
  Hg  Hg3  1  0.9  0.0  0.88  1.0

Ta V V Hg
Ta V V Hg 0 3 - o o 0 1 o - o 1 3 - + o 1 2 o + o 2 3 - o o 
TaV2Hg crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TaV2Hg cluster. Ta(1) is bonded in a 2-coordinate geometry to one V(1) and one Hg(1) atom. The Ta(1)-V(1) bond length is 0.47 Å. The Ta(1)-Hg(1) bond length is 0.47 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one Ta(1), one V(2), and one Hg(1) atom. The V(1)-V(2) bond length is 0.59 Å. The V(1)-Hg(1) bond length is 0.10 Å. In the second V site, V(2) is bonded in a 2-coordinate geometry to one V(1) and one Hg(1) atom. The V(2)-Hg(1) bond length is 0.59 Å. Hg(1) is bonded in a single-bond geometry to one Ta(1), one V(1), and one V(2) atom.