data_ScHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHg2Ir
_chemical_formula_sum   'Sc1 Hg2 Ir1'
_cell_volume   76.84
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.06  0.06  0.06  1.0
  Hg  Hg1  1  0.37  0.37  0.37  1.0
  Ir  Ir2  1  0.69  0.69  0.69  1.0

data_ScHg2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScHg2Ir
_chemical_formula_sum   'Sc3 Hg6 Ir3'
_cell_volume   230.52
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.63  1.0
  Hg  Hg2  3  0.0  0.0  0.94  1.0
  Ir  Ir3  3  0.0  0.0  0.31  1.0

Sc Hg Hg Ir
ScIrHg2 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to four equivalent Ir(1), one Hg(1), and three equivalent Hg(2) atoms. There are three shorter (2.77 Å) and one longer (3.66 Å) Sc(1)-Ir(1) bond length. The Sc(1)-Hg(1) bond length is 0.72 Å. All Sc(1)-Hg(2) bond lengths are 2.80 Å. Ir(1) is bonded in a 10-coordinate geometry to four equivalent Sc(1), three equivalent Hg(1), and three equivalent Hg(2) atoms. All Ir(1)-Hg(1) bond lengths are 2.80 Å. All Ir(1)-Hg(2) bond lengths are 2.77 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a single-bond geometry to one Sc(1), three equivalent Ir(1), and three equivalent Hg(2) atoms. All Hg(1)-Hg(2) bond lengths are 2.77 Å. In the second Hg site, Hg(2) is bonded in a 9-coordinate geometry to three equivalent Sc(1), three equivalent Ir(1), and three equivalent Hg(1) atoms.