data_NaHfHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfHg3
_chemical_formula_sum   'Na1 Hf1 Hg3'
_cell_volume   127.25
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.51  0.51  0.51  1.0
  Hg  Hg2  1  0.0  0.51  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.51  1.0
  Hg  Hg4  1  0.51  0.0  0.0  1.0

data_NaHfHg3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaHfHg3
_chemical_formula_sum   'Na3 Hf3 Hg9'
_cell_volume   381.74
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.51  1.0
  Hg  Hg2  9  0.01  0.5  0.5  1.0

Na Hf Hg Hg Hg
Na Hf Hg Hg Hg 0 4 - o o 0 4 o o o 0 2 o - o 0 2 o o o 0 3 o o - 0 3 o o o 0 1 - - - 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 + o + 1 4 o o o 1 4 o o + 1 4 o + o 1 4 o + + 
NaHfHg3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Na(1) is bonded to six equivalent Hg(1) atoms to form NaHg6 octahedra that share corners with six equivalent Na(1)Hg6 octahedra and faces with eight equivalent Hf(1)Hg12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.44 Å) and three longer (2.59 Å) Na(1)-Hg(1) bond lengths. Hf(1) is bonded to twelve equivalent Hg(1) atoms to form HfHg12 cuboctahedra that share corners with twelve equivalent Hf(1)Hg12 cuboctahedra, faces with six equivalent Hf(1)Hg12 cuboctahedra, and faces with eight equivalent Na(1)Hg6 octahedra. There are a spread of Hf(1)-Hg(1) bond distances ranging from 3.45-3.66 Å. Hg(1) is bonded in a distorted linear geometry to two equivalent Na(1) and four equivalent Hf(1) atoms.