data_Be4PbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be4PbAu
_chemical_formula_sum   'Be4 Pb1 Au1'
_cell_volume   81.15
_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  Be1  1  0.31  0.31  0.56  1.0
  Be  Be2  1  0.31  0.56  0.31  1.0
  Be  Be3  1  0.56  0.31  0.31  1.0
  Be  Be4  1  0.56  0.56  0.56  1.0
  Pb  Pb5  1  0.15  0.15  0.15  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Be4PbAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Be4PbAu
_chemical_formula_sum   'Be12 Pb3 Au3'
_cell_volume   243.44
_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  0.09  0.17  0.61  1.0
  Be  Be1  3  0.0  0.0  0.44  1.0
  Pb  Pb2  3  0.0  0.0  0.85  1.0
  Au  Au3  3  0.0  0.0  0.0  1.0

Be Be Be Be Pb Au
Be Be Be Be Pb Au 0 2 o o o 0 1 o o o 0 3 o o o 0 5 o o + 1 2 o o o 1 3 o o o 1 5 o + o 2 3 o o o 2 5 + o o 4 5 o o o 
Be4AuPb crystallizes in the trigonal R3m space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 4-coordinate geometry to one Be(2), two equivalent Be(1), one Au(1), and one Pb(1) atom. The Be(1)-Be(2) bond length is 2.15 Å. Both Be(1)-Be(1) bond lengths are 1.24 Å. The Be(1)-Au(1) bond length is 2.21 Å. The Be(1)-Pb(1) bond length is 2.37 Å. In the second Be site, Be(2) is bonded in a 9-coordinate geometry to three equivalent Be(1), three equivalent Au(1), and three equivalent Pb(1) atoms. All Be(2)-Au(1) bond lengths are 3.06 Å. All Be(2)-Pb(1) bond lengths are 2.95 Å. Au(1) is bonded to three equivalent Be(1), three equivalent Be(2), and one Pb(1) atom to form distorted corner-sharing AuBe6Pb tetrahedra. The Au(1)-Pb(1) bond length is 1.84 Å. Pb(1) is bonded in a 4-coordinate geometry to three equivalent Be(1), three equivalent Be(2), and one Au(1) atom.