data_HgOs4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgOs4Au
_chemical_formula_sum   'Hg1 Os4 Au1'
_cell_volume   101.88
_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  Hg1  1  0.85  0.85  0.85  1.0
  Os  Os2  1  0.78  0.78  0.64  1.0
  Os  Os3  1  0.78  0.64  0.78  1.0
  Os  Os4  1  0.64  0.78  0.78  1.0
  Os  Os5  1  0.64  0.64  0.64  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_HgOs4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HgOs4Au
_chemical_formula_sum   'Hg3 Os12 Au3'
_cell_volume   305.65
_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
  Hg  Hg0  3  0.0  0.0  0.15  1.0
  Os  Os1  9  0.09  0.05  0.27  1.0
  Os  Os2  3  0.0  0.0  0.36  1.0
  Au  Au3  3  0.0  0.0  0.0  1.0

Hg Os Os Os Os Au
Hg Os Os Os Os Au 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + + 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
Os4AuHg crystallizes in the trigonal R3m space group. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 5-coordinate geometry to one Os(2), two equivalent Os(1), one Au(1), and one Hg(1) atom. The Os(1)-Os(2) bond length is 1.29 Å. Both Os(1)-Os(1) bond lengths are 0.75 Å. The Os(1)-Au(1) bond length is 2.72 Å. The Os(1)-Hg(1) bond length is 1.63 Å. In the second Os site, Os(2) is bonded in a 3-coordinate geometry to three equivalent Os(1) atoms. Au(1) is bonded in a distorted single-bond geometry to three equivalent Os(1) and one Hg(1) atom. The Au(1)-Hg(1) bond length is 1.88 Å. Hg(1) is bonded in a distorted single-bond geometry to three equivalent Os(1) and one Au(1) atom.