data_SrHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHg2Ir
_chemical_formula_sum   'Sr1 Hg2 Ir1'
_cell_volume   93.04
_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
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.8  0.8  0.8  1.0
  Hg  Hg1  1  0.6  0.6  0.6  1.0
  Ir  Ir2  1  0.39  0.39  0.39  1.0

data_SrHg2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrHg2Ir
_chemical_formula_sum   'Sr3 Hg6 Ir3'
_cell_volume   279.11
_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
  Sr  Sr0  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.2  1.0
  Hg  Hg2  3  0.0  0.0  0.4  1.0
  Ir  Ir3  3  0.0  0.0  0.61  1.0

Sr Hg Hg Ir
Sr Hg Hg Ir 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 o o + 
SrIrHg2 crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 10-coordinate geometry to three equivalent Ir(1), three equivalent Hg(2), and four equivalent Hg(1) atoms. All Sr(1)-Ir(1) bond lengths are 3.03 Å. All Sr(1)-Hg(2) bond lengths are 3.06 Å. There is one shorter (2.51 Å) and three longer (3.36 Å) Sr(1)-Hg(1) bond lengths. Ir(1) is bonded in a 4-coordinate geometry to three equivalent Sr(1) and one Hg(2) atom. The Ir(1)-Hg(2) bond length is 2.51 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted single-bond geometry to four equivalent Sr(1) and one Hg(2) atom. The Hg(1)-Hg(2) bond length is 2.51 Å. In the second Hg site, Hg(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Ir(1), and one Hg(1) atom.