data_Mn2HgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2HgIr
_chemical_formula_sum   'Mn2 Hg1 Ir1'
_cell_volume   64.07
_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
  Mn  Mn2  1  0.76  0.76  0.76  1.0
  Mn  Mn3  1  0.59  0.59  0.59  1.0
  Hg  Hg0  1  0.18  0.18  0.18  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_Mn2HgIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   11.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn2HgIr
_chemical_formula_sum   'Mn6 Hg3 Ir3'
_cell_volume   192.21
_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
  Mn  Mn0  3  0.0  0.0  0.24  1.0
  Mn  Mn1  3  0.0  0.0  0.41  1.0
  Hg  Hg2  3  0.0  0.0  0.82  1.0
  Ir  Ir3  3  0.0  0.0  0.0  1.0

Mn Mn Hg Ir
Mn2IrHg crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to one Mn(2), four equivalent Ir(1), and three equivalent Hg(1) atoms. The Mn(1)-Mn(2) bond length is 1.94 Å. There is one shorter (2.60 Å) and three longer (2.81 Å) Mn(1)-Ir(1) bond lengths. All Mn(1)-Hg(1) bond lengths are 2.73 Å. In the second Mn site, Mn(2) is bonded in a 7-coordinate geometry to one Mn(1), three equivalent Ir(1), and three equivalent Hg(1) atoms. All Mn(2)-Ir(1) bond lengths are 2.73 Å. All Mn(2)-Hg(1) bond lengths are 2.73 Å. Ir(1) is bonded in a 11-coordinate geometry to three equivalent Mn(2), four equivalent Mn(1), and four equivalent Hg(1) atoms. There is one shorter (1.94 Å) and three longer (3.12 Å) Ir(1)-Hg(1) bond lengths. Hg(1) is bonded in a 1-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), and four equivalent Ir(1) atoms.