data_Ho2HgAu
_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   Ho2HgAu
_chemical_formula_sum   'Ho2 Hg1 Au1'
_cell_volume   93.34
_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
  Ho  Ho2  1  0.4  0.4  0.4  1.0
  Ho  Ho3  1  0.8  0.8  0.8  1.0
  Hg  Hg1  1  0.6  0.6  0.6  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Ho2HgAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ho2HgAu
_chemical_formula_sum   'Ho6 Hg3 Au3'
_cell_volume   280.03
_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
  Ho  Ho0  3  0.0  0.0  0.2  1.0
  Ho  Ho1  3  0.0  0.0  0.6  1.0
  Hg  Hg2  3  0.0  0.0  0.4  1.0
  Au  Au3  3  0.0  0.0  0.0  1.0

Ho Ho Hg Au
Ho Ho Hg Au 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o o o 1 3 + + + 1 3 + + o 1 3 o + + 1 3 + o + 2 3 o + + 2 3 + o + 2 3 + + o 
Ho2AuHg crystallizes in the trigonal R3m space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 4-coordinate geometry to three equivalent Au(1) and one Hg(1) atom. All Ho(1)-Au(1) bond lengths are 3.06 Å. The Ho(1)-Hg(1) bond length is 2.49 Å. In the second Ho site, Ho(2) is bonded in a distorted linear geometry to four equivalent Au(1) and one Hg(1) atom. There is one shorter (2.49 Å) and three longer (3.38 Å) Ho(2)-Au(1) bond lengths. The Ho(2)-Hg(1) bond length is 2.49 Å. Au(1) is bonded in a 10-coordinate geometry to three equivalent Ho(1), four equivalent Ho(2), and three equivalent Hg(1) atoms. All Au(1)-Hg(1) bond lengths are 3.05 Å. Hg(1) is bonded in a distorted linear geometry to one Ho(1), one Ho(2), and three equivalent Au(1) atoms.