data_Zr2ReHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   122.53
_cell_angle_beta   120.47
_cell_angle_gamma   87.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ReHg
_chemical_formula_sum   'Zr2 Re1 Hg1'
_cell_volume   78.95
_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  0.33  0.0  0.72  1.0
  Zr  Zr3  1  0.0  0.41  0.79  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.51  1.0

data_Zr2ReHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.67
_cell_length_b   4.82
_cell_length_c   4.85
_cell_angle_alpha   119.76
_cell_angle_beta   118.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ReHg
_chemical_formula_sum   'Zr2 Re1 Hg1'
_cell_volume   78.95
_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  0.21  0.62  0.62  1.0
  Zr  Zr1  1  0.61  0.28  0.61  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.49  0.49  0.49  1.0

Zr Zr Re Hg
Zr2ReHg 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 two equivalent Re(1) and one Hg(1) atom. There is one shorter (2.58 Å) and one longer (2.80 Å) Zr(1)-Re(1) bond length. The Zr(1)-Hg(1) bond length is 1.42 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to two equivalent Re(1) and one Hg(1) atom. There is one shorter (2.47 Å) and one longer (2.70 Å) Zr(2)-Re(1) bond length. The Zr(2)-Hg(1) bond length is 1.70 Å. Re(1) is bonded in a 6-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and two equivalent Hg(1) atoms. There is one shorter (2.38 Å) and one longer (2.47 Å) Re(1)-Hg(1) bond length. Hg(1) is bonded in a distorted water-like geometry to one Zr(1), one Zr(2), and two equivalent Re(1) atoms.