data_Be4HgSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be4HgSb
_chemical_formula_sum   'Be4 Hg1 Sb1'
_cell_volume   84.81
_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
  Be  Be0  1  0.61  0.36  0.61  1.0
  Be  Be1  1  0.36  0.61  0.61  1.0
  Be  Be2  1  0.36  0.36  0.36  1.0
  Be  Be3  1  0.61  0.61  0.36  1.0
  Hg  Hg4  1  0.74  0.74  0.74  1.0
  Sb  Sb5  1  0.0  0.0  0.0  1.0

data_Be4HgSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Be4HgSb
_chemical_formula_sum   'Be12 Hg3 Sb3'
_cell_volume   254.44
_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
  Be  Be0  9  0.17  0.08  0.47  1.0
  Be  Be1  3  0.0  0.0  0.64  1.0
  Hg  Hg2  3  0.0  0.0  0.26  1.0
  Sb  Sb3  3  0.0  0.0  0.0  1.0

Be Be Be Be Hg Sb
Be4HgSb 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 Hg(1), and one Sb(1) atom. The Be(1)-Be(2) bond length is 2.18 Å. Both Be(1)-Be(1) bond lengths are 1.26 Å. There is one shorter (2.57 Å) and one longer (2.68 Å) Be(1)-Hg(1) bond length. The Be(1)-Sb(1) bond length is 2.69 Å. In the second Be site, Be(2) is bonded in a 9-coordinate geometry to three equivalent Be(1), three equivalent Hg(1), and three equivalent Sb(1) atoms. All Be(2)-Hg(1) bond lengths are 2.91 Å. All Be(2)-Sb(1) bond lengths are 2.87 Å. Hg(1) is bonded in a 3-coordinate geometry to three equivalent Be(2) and six equivalent Be(1) atoms. Sb(1) is bonded in a 6-coordinate geometry to three equivalent Be(1) and three equivalent Be(2) atoms.