data_Na2HgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2HgIr
_chemical_formula_sum   'Na2 Hg1 Ir1'
_cell_volume   81.48
_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
  Na  Na2  1  0.44  0.44  0.22  1.0
  Na  Na3  1  0.44  0.44  0.56  1.0
  Hg  Hg0  1  0.0  0.0  0.89  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_Na2HgIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2HgIr
_chemical_formula_sum   'Na4 Hg2 Ir2'
_cell_volume   162.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Na  Na0  2  0.44  0.0  0.22  1.0
  Na  Na1  2  0.44  0.0  0.56  1.0
  Hg  Hg2  2  0.0  0.0  0.89  1.0
  Ir  Ir3  2  0.0  0.0  0.0  1.0

Na Na Hg Ir
Na Na Hg Ir 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 0 o + o 0 1 o o o 1 1 + o o 1 1 o + o 2 3 o o + 
Na2IrHg crystallizes in the monoclinic Cm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 9-coordinate geometry to one Na(2), four equivalent Na(1), and four equivalent Ir(1) atoms. The Na(1)-Na(2) bond length is 3.26 Å. All Na(1)-Na(1) bond lengths are 2.89 Å. There are a spread of Na(1)-Ir(1) bond distances ranging from 2.83-3.15 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one Na(1), four equivalent Na(2), and one Hg(1) atom. All Na(2)-Na(2) bond lengths are 2.89 Å. The Na(2)-Hg(1) bond length is 3.73 Å. Ir(1) is bonded in a single-bond geometry to four equivalent Na(1) and one Hg(1) atom. The Ir(1)-Hg(1) bond length is 1.08 Å. Hg(1) is bonded in a single-bond geometry to one Na(2) and one Ir(1) atom.