data_HfTaHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaHg
_chemical_formula_sum   'Hf1 Ta1 Hg1'
_cell_volume   69.7
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.27  0.27  0.27  1.0
  Hg  Hg1  1  0.63  0.63  0.63  1.0

data_HfTaHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   11.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfTaHg
_chemical_formula_sum   'Hf3 Ta3 Hg3'
_cell_volume   209.09
_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
  Hf  Hf0  3  0.0  0.0  0.0  1.0
  Ta  Ta1  3  0.0  0.0  0.73  1.0
  Hg  Hg2  3  0.0  0.0  0.37  1.0

Hf Ta Hg
HfTaHg crystallizes in the trigonal R3m space group. Hf(1) is bonded to four equivalent Ta(1) and three equivalent Hg(1) atoms to form distorted HfTa4Hg3 hexagonal pyramids that share corners with three equivalent Ta(1)Hf4Hg3 hexagonal pyramids, corners with six equivalent Hf(1)Ta4Hg3 hexagonal pyramids, edges with three equivalent Ta(1)Hf4Hg3 hexagonal pyramids, and edges with six equivalent Hf(1)Ta4Hg3 hexagonal pyramids. There are three shorter (2.77 Å) and one longer (3.01 Å) Hf(1)-Ta(1) bond length. All Hf(1)-Hg(1) bond lengths are 2.69 Å. Ta(1) is bonded to four equivalent Hf(1) and three equivalent Hg(1) atoms to form distorted TaHf4Hg3 hexagonal pyramids that share corners with three equivalent Hf(1)Ta4Hg3 hexagonal pyramids, corners with six equivalent Ta(1)Hf4Hg3 hexagonal pyramids, edges with three equivalent Hf(1)Ta4Hg3 hexagonal pyramids, and edges with six equivalent Ta(1)Hf4Hg3 hexagonal pyramids. All Ta(1)-Hg(1) bond lengths are 2.69 Å. Hg(1) is bonded in a hexagonal planar geometry to three equivalent Hf(1) and three equivalent Ta(1) atoms.