data_HgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   104.4
_cell_angle_beta   104.4
_cell_angle_gamma   120.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIr2
_chemical_formula_sum   'Hg2 Ir4'
_cell_volume   108.09
_cell_formula_units_Z   2
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
  Hg  Hg0  1  0.0  0.0  0.31  1.0
  Hg  Hg1  1  0.0  0.0  0.92  1.0
  Ir  Ir2  1  0.36  0.85  0.0  1.0
  Ir  Ir3  1  0.36  0.15  0.62  1.0
  Ir  Ir4  1  0.85  0.07  0.0  1.0
  Ir  Ir5  1  0.85  0.36  0.62  1.0

data_HgIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.23
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   75.6
_cell_angle_beta   60.09
_cell_angle_gamma   60.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIr2
_chemical_formula_sum   'Hg2 Ir4'
_cell_volume   108.09
_cell_formula_units_Z   2
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
  Hg  Hg0  1  0.0  0.0  0.08  1.0
  Hg  Hg1  1  0.0  0.0  0.69  1.0
  Ir  Ir2  1  0.07  0.79  -0.0  1.0
  Ir  Ir3  1  0.15  0.21  0.38  1.0
  Ir  Ir4  1  0.36  0.5  0.38  1.0
  Ir  Ir5  1  0.85  0.5  -0.0  1.0

Hg Hg Ir Ir Ir Ir
Hg Hg Ir Ir Ir Ir 0 4 - o o 0 1 o o - 0 3 o o o 0 5 - o o 1 4 - o + 1 2 o - + 2 5 - o - 2 4 o + o 3 5 o o o 4 5 o o - 
Ir2Hg crystallizes in the triclinic P1 space group. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 3-coordinate geometry to one Ir(3), two equivalent Ir(4), and one Hg(2) atom. The Ir(1)-Ir(3) bond length is 2.25 Å. There is one shorter (2.38 Å) and one longer (2.97 Å) Ir(1)-Ir(4) bond length. The Ir(1)-Hg(2) bond length is 2.35 Å. In the second Ir site, Ir(2) is bonded in a distorted single-bond geometry to one Ir(4) and one Hg(1) atom. The Ir(2)-Ir(4) bond length is 2.25 Å. The Ir(2)-Hg(1) bond length is 1.78 Å. In the third Ir site, Ir(3) is bonded in a 1-coordinate geometry to one Ir(1), one Ir(4), one Hg(1), and one Hg(2) atom. The Ir(3)-Ir(4) bond length is 2.81 Å. The Ir(3)-Hg(1) bond length is 1.81 Å. The Ir(3)-Hg(2) bond length is 1.11 Å. In the fourth Ir site, Ir(4) is bonded in a 7-coordinate geometry to one Ir(2), one Ir(3), two equivalent Ir(1), one Hg(1), and two equivalent Hg(2) atoms. The Ir(4)-Hg(1) bond length is 2.70 Å. There is one shorter (2.93 Å) and one longer (3.01 Å) Ir(4)-Hg(2) bond length. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 2-coordinate geometry to one Ir(2), one Ir(3), and one Ir(4) atom. In the second Hg site, Hg(2) is bonded in a distorted single-bond geometry to one Ir(1), one Ir(3), and two equivalent Ir(4) atoms.