data_HfBe4Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe4Hg
_chemical_formula_sum   'Hf1 Be4 Hg1'
_cell_volume   76.74
_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  Hf4  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.47  0.47  0.28  1.0
  Be  Be1  1  0.47  0.28  0.47  1.0
  Be  Be2  1  0.28  0.47  0.47  1.0
  Be  Be3  1  0.28  0.28  0.28  1.0
  Hg  Hg5  1  0.69  0.69  0.69  1.0

data_HfBe4Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfBe4Hg
_chemical_formula_sum   'Hf3 Be12 Hg3'
_cell_volume   230.22
_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
  Be  Be1  9  0.13  0.06  0.59  1.0
  Be  Be2  3  0.0  0.0  0.72  1.0
  Hg  Hg3  3  0.0  0.0  0.31  1.0

Hf Be Be Be Be Hg
Hf Be Be Be Be Hg 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - o o 0 4 o - o 0 4 o o - 0 2 - o o 0 2 o o - 0 1 - o o 0 1 o - o 0 3 o - o 0 3 o o - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o - 2 3 o o o 2 4 o o o 2 5 o - o 3 4 o o o 3 5 - o o 4 5 o o - 4 5 o - o 4 5 - o o 
Be4HfHg crystallizes in the trigonal R3m space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 6-coordinate geometry to one Be(2), two equivalent Be(1), two equivalent Hf(1), and one Hg(1) atom. The Be(1)-Be(2) bond length is 1.60 Å. Both Be(1)-Be(1) bond lengths are 0.92 Å. Both Be(1)-Hf(1) bond lengths are 2.67 Å. The Be(1)-Hg(1) bond length is 2.30 Å. In the second Be site, Be(2) is bonded in a 10-coordinate geometry to three equivalent Be(1), four equivalent Hf(1), and three equivalent Hg(1) atoms. There are three shorter (2.83 Å) and one longer (3.22 Å) Be(2)-Hf(1) bond length. All Be(2)-Hg(1) bond lengths are 2.90 Å. Hf(1) is bonded in a 14-coordinate geometry to four equivalent Be(2), six equivalent Be(1), and four equivalent Hg(1) atoms. There are three shorter (2.76 Å) and one longer (3.66 Å) Hf(1)-Hg(1) bond length. Hg(1) is bonded in a 6-coordinate geometry to three equivalent Be(1), three equivalent Be(2), and four equivalent Hf(1) atoms.