The structure described by IrHg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ir(1) is bonded to four equivalent Hg(2) and eight equivalent Hg(1) atoms to form IrHg12 cuboctahedra that share corners with four equivalent Ir(1)Hg12 cuboctahedra, corners with eight equivalent Hg(2)Hg8Ir4 cuboctahedra, edges with eight equivalent Ir(1)Hg12 cuboctahedra, edges with sixteen equivalent Hg(1)Hg8Ir4 cuboctahedra, faces with four equivalent Ir(1)Hg12 cuboctahedra, faces with six equivalent Hg(2)Hg8Ir4 cuboctahedra, and faces with eight equivalent Hg(1)Hg8Ir4 cuboctahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to four equivalent Ir(1), four equivalent Hg(1), and four equivalent Hg(2) atoms to form HgHg8Ir4 cuboctahedra that share corners with twelve equivalent Hg(1)Hg8Ir4 cuboctahedra, edges with eight equivalent Ir(1)Hg12 cuboctahedra, edges with eight equivalent Hg(1)Hg8Ir4 cuboctahedra, edges with eight equivalent Hg(2)Hg8Ir4 cuboctahedra, faces with four equivalent Ir(1)Hg12 cuboctahedra, faces with four equivalent Hg(2)Hg8Ir4 cuboctahedra, and faces with ten equivalent Hg(1)Hg8Ir4 cuboctahedra. In the second Hg site, Hg(2) is bonded to four equivalent Ir(1) and eight equivalent Hg(1) atoms to form distorted HgHg8Ir4 cuboctahedra that share corners with four equivalent Hg(2)Hg8Ir4 cuboctahedra, corners with eight equivalent Ir(1)Hg12 cuboctahedra, edges with eight equivalent Hg(2)Hg8Ir4 cuboctahedra, edges with sixteen equivalent Hg(1)Hg8Ir4 cuboctahedra, faces with four equivalent Hg(2)Hg8Ir4 cuboctahedra, faces with six equivalent Ir(1)Hg12 cuboctahedra, and faces with eight equivalent Hg(1)Hg8Ir4 cuboctahedra. is represented by the CIF card [CIF]
data_Hg3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.456
_cell_length_b   5.456
_cell_length_c   5.456
_cell_angle_alpha   135.256
_cell_angle_beta   135.256
_cell_angle_gamma   65.133
_symmetry_Int_Tables_number   1
_cell_volume   79.305
_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  0.750  0.250  0.500  1.0
  Hg  Hg1  1  0.250  0.750  0.500  1.0
  Hg  Hg2  1  0.500  0.500  0.000  1.0
  Ir  Ir3  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by IrHg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ir(1) is bonded to four equivalent Hg(2) and eight equivalent Hg(1) atoms to form IrHg12 cuboctahedra that share corners with four equivalent Ir(1)Hg12 cuboctahedra, corners with eight equivalent Hg(2)Hg8Ir4 cuboctahedra, edges with eight equivalent Ir(1)Hg12 cuboctahedra, edges with sixteen equivalent Hg(1)Hg8Ir4 cuboctahedra, faces with four equivalent Ir(1)Hg12 cuboctahedra, faces with six equivalent Hg(2)Hg8Ir4 cuboctahedra, and faces with eight equivalent Hg(1)Hg8Ir4 cuboctahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to four equivalent Ir(1), four equivalent Hg(1), and four equivalent Hg(2) atoms to form HgHg8Ir4 cuboctahedra that share corners with twelve equivalent Hg(1)Hg8Ir4 cuboctahedra, edges with eight equivalent Ir(1)Hg12 cuboctahedra, edges with eight equivalent Hg(1)Hg8Ir4 cuboctahedra, edges with eight equivalent Hg(2)Hg8Ir4 cuboctahedra, faces with four equivalent Ir(1)Hg12 cuboctahedra, faces with four equivalent Hg(2)Hg8Ir4 cuboctahedra, and faces with ten equivalent Hg(1)Hg8Ir4 cuboctahedra. In the second Hg site, Hg(2) is bonded to four equivalent Ir(1) and eight equivalent Hg(1) atoms to form distorted HgHg8Ir4 cuboctahedra that share corners with four equivalent Hg(2)Hg8Ir4 cuboctahedra, corners with eight equivalent Ir(1)Hg12 cuboctahedra, edges with eight equivalent Hg(2)Hg8Ir4 cuboctahedra, edges with sixteen equivalent Hg(1)Hg8Ir4 cuboctahedra, faces with four equivalent Hg(2)Hg8Ir4 cuboctahedra, faces with six equivalent Ir(1)Hg12 cuboctahedra, and faces with eight equivalent Hg(1)Hg8Ir4 cuboctahedra. is represented by the CIF card [CIF]
data_Hg3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.456
_cell_length_b   5.456
_cell_length_c   5.456
_cell_angle_alpha   135.256
_cell_angle_beta   135.256
_cell_angle_gamma   65.133
_symmetry_Int_Tables_number   1
_cell_volume   79.305
_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  0.750  0.250  0.500  1.0
  Hg  Hg1  1  0.250  0.750  0.500  1.0
  Hg  Hg2  1  0.500  0.500  0.000  1.0
  Ir  Ir3  1  0.000  0.000  0.000  1.0
[/CIF]
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