data_TaV2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV2Hg
_chemical_formula_sum   'Ta1 V2 Hg1'
_cell_volume   67.2
_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  0.0  1.0
  V  V2  1  0.65  0.0  0.13  1.0
  V  V3  1  0.65  0.0  0.83  1.0
  Hg  Hg0  1  0.0  0.0  0.48  1.0

data_TaV2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV2Hg
_chemical_formula_sum   'Ta1 V2 Hg1'
_cell_volume   67.2
_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  0.0  0.0  0.0  1.0
  V  V1  1  0.65  0.0  0.13  1.0
  V  V2  1  0.65  0.0  0.83  1.0
  Hg  Hg3  1  0.0  0.0  0.48  1.0

Ta V V Hg
Ta V V Hg 0 2 - o - 0 1 - o o 1 3 + o o 2 3 + o o 3 3 + + o 3 3 o + o 3 3 + o o 
TaV2Hg crystallizes in the triclinic P1 space group. Ta(1) is bonded in a 4-coordinate geometry to two equivalent V(1) and two equivalent V(2) atoms. There is one shorter (1.52 Å) and one longer (2.17 Å) Ta(1)-V(1) bond length. There is one shorter (1.79 Å) and one longer (2.36 Å) Ta(1)-V(2) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 1-coordinate geometry to two equivalent Ta(1) and one Hg(1) atom. The V(1)-Hg(1) bond length is 3.30 Å. In the second V site, V(2) is bonded in a 1-coordinate geometry to two equivalent Ta(1) and one Hg(1) atom. The V(2)-Hg(1) bond length is 3.30 Å. Hg(1) is bonded in a 6-coordinate geometry to one V(1), one V(2), and four equivalent Hg(1) atoms. All Hg(1)-Hg(1) bond lengths are 2.81 Å.