data_Hg2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   155.48
_cell_angle_beta   144.97
_cell_angle_gamma   43.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2IrSe
_chemical_formula_sum   'Hg2 Ir1 Se1'
_cell_volume   85.44
_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
  Hg  Hg0  1  0.0  0.14  0.49  1.0
  Hg  Hg1  1  0.51  0.0  0.12  1.0
  Ir  Ir2  1  0.0  0.0  0.61  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Hg2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.28
_cell_length_c   7.11
_cell_angle_alpha   107.51
_cell_angle_beta   102.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2IrSe
_chemical_formula_sum   'Hg2 Ir1 Se1'
_cell_volume   85.44
_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
  Hg  Hg0  1  0.0  0.12  0.61  1.0
  Hg  Hg1  1  0.86  0.35  0.35  1.0
  Ir  Ir2  1  0.0  0.61  0.61  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Hg Hg Ir Se
IrHg2Se crystallizes in the triclinic P1 space group. Ir(1) is bonded in a 4-coordinate geometry to one Hg(1), two equivalent Hg(2), and one Se(1) atom. The Ir(1)-Hg(1) bond length is 1.82 Å. There is one shorter (2.09 Å) and one longer (2.19 Å) Ir(1)-Hg(2) bond length. The Ir(1)-Se(1) bond length is 2.77 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 2-coordinate geometry to one Ir(1) and two equivalent Se(1) atoms. There is one shorter (2.60 Å) and one longer (3.19 Å) Hg(1)-Se(1) bond length. In the second Hg site, Hg(2) is bonded in a 2-coordinate geometry to two equivalent Ir(1) and one Se(1) atom. The Hg(2)-Se(1) bond length is 2.96 Å. Se(1) is bonded in a 6-coordinate geometry to one Ir(1), one Hg(2), two equivalent Hg(1), and two equivalent Se(1) atoms. Both Se(1)-Se(1) bond lengths are 3.02 Å.