data_Mg5Pb24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.59
_cell_length_b   10.59
_cell_length_c   10.59
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Pb24
_chemical_formula_sum   'Mg5 Pb24'
_cell_volume   913.02
_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
  Mg  Mg0  1  0.06  0.94  0.06  1.0
  Mg  Mg1  1  0.94  0.06  0.06  1.0
  Mg  Mg2  1  0.06  0.06  0.94  1.0
  Mg  Mg3  1  0.05  0.05  0.05  1.0
  Mg  Mg4  1  0.0  0.0  0.0  1.0
  Pb  Pb5  1  0.15  0.85  0.52  1.0
  Pb  Pb6  1  0.85  0.15  0.52  1.0
  Pb  Pb7  1  0.15  0.15  0.7  1.0
  Pb  Pb8  1  0.96  0.96  0.59  1.0
  Pb  Pb9  1  0.15  0.7  0.15  1.0
  Pb  Pb10  1  0.96  0.59  0.96  1.0
  Pb  Pb11  1  0.85  0.52  0.15  1.0
  Pb  Pb12  1  0.15  0.52  0.85  1.0
  Pb  Pb13  1  0.52  0.85  0.15  1.0
  Pb  Pb14  1  0.52  0.15  0.85  1.0
  Pb  Pb15  1  0.59  0.96  0.96  1.0
  Pb  Pb16  1  0.7  0.15  0.15  1.0
  Pb  Pb17  1  0.29  0.71  0.78  1.0
  Pb  Pb18  1  0.71  0.29  0.78  1.0
  Pb  Pb19  1  0.4  0.4  0.33  1.0
  Pb  Pb20  1  0.71  0.71  0.44  1.0
  Pb  Pb21  1  0.4  0.33  0.4  1.0
  Pb  Pb22  1  0.71  0.44  0.71  1.0
  Pb  Pb23  1  0.71  0.78  0.29  1.0
  Pb  Pb24  1  0.29  0.78  0.71  1.0
  Pb  Pb25  1  0.78  0.71  0.29  1.0
  Pb  Pb26  1  0.78  0.29  0.71  1.0
  Pb  Pb27  1  0.44  0.71  0.71  1.0
  Pb  Pb28  1  0.33  0.4  0.4  1.0

data_Mg5Pb24
_symmetry_space_group_name_H-M   R3m
_cell_length_a   17.29
_cell_length_b   17.29
_cell_length_c   10.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg5Pb24
_chemical_formula_sum   'Mg15 Pb72'
_cell_volume   2739.07
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Mg  Mg0  9  0.04  0.08  0.02  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Mg  Mg2  3  0.0  0.0  0.05  1.0
  Pb  Pb3  18  0.01  0.32  0.84  1.0
  Pb  Pb4  18  0.03  0.48  0.26  1.0
  Pb  Pb5  9  0.02  0.05  0.38  1.0
  Pb  Pb6  9  0.03  0.52  0.67  1.0
  Pb  Pb7  9  0.09  0.54  0.5  1.0
  Pb  Pb8  9  0.09  0.18  0.62  1.0

Mg Mg Mg Mg Mg Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb
Mg Mg Mg Mg Mg Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb 0 4 o + o 0 3 o + o 1 4 + o o 1 3 + o o 2 4 o o + 2 3 o o + 3 4 o o o 5 7 o + o 5 8 - o o 5 24 o o o 6 26 o o o 6 8 o - o 6 7 + o o 7 8 - - o 9 10 - o - 9 11 - o o 9 12 o o - 10 11 o o + 10 12 + o o 11 25 o o o 12 17 o o o 13 23 o o o 13 16 o + o 13 15 o o - 14 15 o - o 14 18 o o o 14 16 o o + 15 16 o + + 17 24 o o o 17 27 o o o 18 26 o o o 18 22 o o o 19 28 o o o 19 21 o o o 20 23 o o o 20 25 o o o 21 28 o o o 22 26 o o o 23 25 o o o 24 27 o o o 
Mg5Pb24 crystallizes in the trigonal R3m space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one Mg(3), one Pb(2), and one Pb(3) atom. The Mg(1)-Mg(2) bond length is 1.22 Å. The Mg(1)-Mg(3) bond length is 1.18 Å. The Mg(1)-Pb(2) bond length is 3.33 Å. The Mg(1)-Pb(3) bond length is 3.19 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Mg(3) and three equivalent Mg(1) atoms. The Mg(2)-Mg(3) bond length is 0.56 Å. In the third Mg site, Mg(3) is bonded in a single-bond geometry to one Mg(2) and three equivalent Mg(1) atoms. There are six inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 2-coordinate geometry to one Pb(3) and one Pb(4) atom. The Pb(1)-Pb(3) bond length is 2.81 Å. The Pb(1)-Pb(4) bond length is 2.52 Å. In the second Pb site, Pb(2) is bonded in a 2-coordinate geometry to one Mg(1) and one Pb(3) atom. The Pb(2)-Pb(3) bond length is 1.90 Å. In the third Pb site, Pb(3) is bonded in a 2-coordinate geometry to one Mg(1), one Pb(2), one Pb(6), and two equivalent Pb(1) atoms. The Pb(3)-Pb(6) bond length is 2.53 Å. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(4), and one Pb(6) atom. The Pb(4)-Pb(4) bond length is 1.27 Å. The Pb(4)-Pb(6) bond length is 1.98 Å. In the fifth Pb site, Pb(5) is bonded in a 2-coordinate geometry to one Pb(6) and two equivalent Pb(5) atoms. The Pb(5)-Pb(6) bond length is 3.20 Å. Both Pb(5)-Pb(5) bond lengths are 1.27 Å. In the sixth Pb site, Pb(6) is bonded in a 4-coordinate geometry to one Pb(3), one Pb(5), and two equivalent Pb(4) atoms.