data_Zr2NbHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbHg
_chemical_formula_sum   'Zr2 Nb1 Hg1'
_cell_volume   84.61
_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
  Zr  Zr2  1  0.88  0.0  0.09  1.0
  Zr  Zr3  1  0.0  0.0  0.15  1.0
  Nb  Nb1  1  0.0  0.0  0.37  1.0
  Hg  Hg0  1  0.88  0.0  0.7  1.0

data_Zr2NbHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbHg
_chemical_formula_sum   'Zr2 Nb1 Hg1'
_cell_volume   84.61
_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
  Zr  Zr0  1  0.0  0.0  0.15  1.0
  Zr  Zr1  1  0.88  0.0  0.09  1.0
  Nb  Nb2  1  0.0  0.0  0.37  1.0
  Hg  Hg3  1  0.88  0.0  0.7  1.0

Zr Zr Nb Hg
Zr Zr Nb Hg 0 1 + o o 1 2 o o o 2 3 - o o 3 3 o + o 3 3 + o o 
Zr2NbHg crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Zr(2) and one Hg(1) atom. The Zr(1)-Zr(2) bond length is 0.75 Å. The Zr(1)-Hg(1) bond length is 3.70 Å. In the second Zr site, Zr(2) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one Nb(1) atom. The Zr(2)-Nb(1) bond length is 2.08 Å. Nb(1) is bonded in a distorted single-bond geometry to one Zr(2) and one Hg(1) atom. The Nb(1)-Hg(1) bond length is 3.13 Å. Hg(1) is bonded to one Zr(1), one Nb(1), and four equivalent Hg(1) atoms to form a mixture of distorted corner and edge-sharing HgZrNbHg4 octahedra. The corner-sharing octahedra are not tilted. All Hg(1)-Hg(1) bond lengths are 3.02 Å.