data_MgHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHg2Ir
_chemical_formula_sum   'Mg1 Hg2 Ir1'
_cell_volume   79.15
_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
  Mg  Mg3  1  0.0  0.0  0.76  1.0
  Hg  Hg0  1  0.56  0.56  0.02  1.0
  Hg  Hg1  1  0.0  0.0  0.37  1.0
  Ir  Ir2  1  0.56  0.56  0.24  1.0

data_MgHg2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgHg2Ir
_chemical_formula_sum   'Mg2 Hg4 Ir2'
_cell_volume   158.29
_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
  Mg  Mg0  2  0.0  0.0  0.76  1.0
  Hg  Hg1  2  0.0  0.0  0.37  1.0
  Hg  Hg2  2  0.06  0.5  0.02  1.0
  Ir  Ir3  2  0.06  0.5  0.24  1.0

Mg Hg Hg Ir
Mg Hg Hg Ir 0 1 - - + 0 1 - o + 0 1 o - + 0 1 o o + 0 0 + o o 0 0 o + o 0 2 o o o 1 3 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 
MgIrHg2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 9-coordinate geometry to four equivalent Mg(1), one Hg(2), and four equivalent Hg(1) atoms. All Mg(1)-Mg(1) bond lengths are 3.12 Å. The Mg(1)-Hg(2) bond length is 3.25 Å. There are a spread of Mg(1)-Hg(1) bond distances ranging from 2.83-3.20 Å. Ir(1) is bonded in a 5-coordinate geometry to one Hg(1) and four equivalent Hg(2) atoms. The Ir(1)-Hg(1) bond length is 1.79 Å. There are a spread of Ir(1)-Hg(2) bond distances ranging from 2.22-2.68 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 1-coordinate geometry to four equivalent Mg(1) and one Ir(1) atom. In the second Hg site, Hg(2) is bonded in a 5-coordinate geometry to one Mg(1) and four equivalent Ir(1) atoms.