data_Re2HgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2HgIr
_chemical_formula_sum   'Re2 Hg1 Ir1'
_cell_volume   64.97
_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
  Re  Re2  1  0.6  0.6  0.6  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.79  0.79  0.79  1.0
  Ir  Ir1  1  0.19  0.19  0.19  1.0

data_Re2HgIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Re2HgIr
_chemical_formula_sum   'Re6 Hg3 Ir3'
_cell_volume   194.91
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Re  Re0  3  0.0  0.0  0.0  1.0
  Re  Re1  3  0.0  0.0  0.4  1.0
  Hg  Hg2  3  0.0  0.0  0.21  1.0
  Ir  Ir3  3  0.0  0.0  0.81  1.0

Re Re Hg Ir
Re Re Hg Ir 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o + + 0 1 + o + 0 1 + + o 0 2 o o o 1 2 - - - 1 3 o o o 2 3 o + + 2 3 + o + 2 3 + + o 
Re2IrHg crystallizes in the trigonal R3m space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 4-coordinate geometry to three equivalent Ir(1) and four equivalent Hg(1) atoms. All Re(1)-Ir(1) bond lengths are 2.72 Å. There is one shorter (2.11 Å) and three longer (3.04 Å) Re(1)-Hg(1) bond lengths. In the second Re site, Re(2) is bonded in a distorted linear geometry to one Ir(1) and four equivalent Hg(1) atoms. The Re(2)-Ir(1) bond length is 2.11 Å. There is one shorter (2.36 Å) and three longer (2.92 Å) Re(2)-Hg(1) bond lengths. Ir(1) is bonded in a 1-coordinate geometry to one Re(2), three equivalent Re(1), and three equivalent Hg(1) atoms. All Ir(1)-Hg(1) bond lengths are 2.72 Å. Hg(1) is bonded in a 11-coordinate geometry to four equivalent Re(1), four equivalent Re(2), and three equivalent Ir(1) atoms.