data_Pu(Mg4Al3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.2
_cell_length_b   9.2
_cell_length_c   9.04
_cell_angle_alpha   109.45
_cell_angle_beta   109.45
_cell_angle_gamma   109.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu(Mg4Al3)4
_chemical_formula_sum   'Pu1 Mg16 Al12'
_cell_volume   587.79
_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
  Pu  Pu28  1  0.84  0.0  0.01  1.0
  Mg  Mg12  1  0.55  0.0  0.75  1.0
  Mg  Mg13  1  0.49  0.0  0.32  1.0
  Mg  Mg14  1  0.29  0.0  0.57  1.0
  Mg  Mg15  1  0.81  0.0  0.36  1.0
  Mg  Mg16  1  0.62  0.79  0.37  1.0
  Mg  Mg17  1  0.82  0.62  0.92  1.0
  Mg  Mg18  1  0.81  0.14  0.44  1.0
  Mg  Mg19  1  0.88  0.96  0.33  1.0
  Mg  Mg20  1  0.57  0.01  0.04  1.0
  Mg  Mg21  1  0.53  0.49  0.33  1.0
  Mg  Mg22  1  0.53  0.51  0.33  1.0
  Mg  Mg23  1  0.57  0.99  0.04  1.0
  Mg  Mg24  1  0.88  0.04  0.33  1.0
  Mg  Mg25  1  0.81  0.86  0.44  1.0
  Mg  Mg26  1  0.82  0.38  0.92  1.0
  Mg  Mg27  1  0.62  0.21  0.37  1.0
  Al  Al0  1  0.95  0.0  0.42  1.0
  Al  Al1  1  0.7  0.0  0.07  1.0
  Al  Al2  1  0.42  0.64  0.37  1.0
  Al  Al3  1  0.27  0.6  0.65  1.0
  Al  Al4  1  0.95  0.6  0.7  1.0
  Al  Al5  1  0.33  0.79  0.4  1.0
  Al  Al6  1  0.37  0.25  0.04  1.0
  Al  Al7  1  0.37  0.75  0.04  1.0
  Al  Al8  1  0.33  0.21  0.4  1.0
  Al  Al9  1  0.95  0.4  0.7  1.0
  Al  Al10  1  0.27  0.4  0.65  1.0
  Al  Al11  1  0.42  0.36  0.37  1.0

data_Pu(Mg4Al3)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.04
_cell_length_b   9.12
_cell_length_c   9.2
_cell_angle_alpha   109.79
_cell_angle_beta   109.45
_cell_angle_gamma   108.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu(Mg4Al3)4
_chemical_formula_sum   'Pu1 Mg16 Al12'
_cell_volume   587.79
_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
  Pu  Pu0  1  0.01  0.0  0.84  1.0
  Mg  Mg1  1  0.03  0.99  0.56  1.0
  Mg  Mg2  1  0.05  0.01  0.58  1.0
  Mg  Mg3  1  0.16  0.79  0.41  1.0
  Mg  Mg4  1  0.29  0.96  0.84  1.0
  Mg  Mg5  1  0.3  0.86  0.67  1.0
  Mg  Mg6  1  0.31  0.38  0.2  1.0
  Mg  Mg7  1  0.32  0.0  0.49  1.0
  Mg  Mg8  1  0.36  0.0  0.81  1.0
  Mg  Mg9  1  0.37  0.04  0.92  1.0
  Mg  Mg10  1  0.54  0.62  0.43  1.0
  Mg  Mg11  1  0.57  0.0  0.29  1.0
  Mg  Mg12  1  0.58  0.14  0.94  1.0
  Mg  Mg13  1  0.58  0.21  0.83  1.0
  Mg  Mg14  1  0.75  0.0  0.55  1.0
  Mg  Mg15  1  0.82  0.49  0.02  1.0
  Mg  Mg16  1  0.84  0.51  0.04  1.0
  Al  Al17  1  0.01  0.64  0.07  1.0
  Al  Al18  1  0.05  0.4  0.67  1.0
  Al  Al19  1  0.07  0.0  0.7  1.0
  Al  Al20  1  0.1  0.4  0.35  1.0
  Al  Al21  1  0.19  0.79  0.12  1.0
  Al  Al22  1  0.26  0.6  0.87  1.0
  Al  Al23  1  0.29  0.25  0.62  1.0
  Al  Al24  1  0.3  0.6  0.55  1.0
  Al  Al25  1  0.42  0.0  0.95  1.0
  Al  Al26  1  0.61  0.21  0.54  1.0
  Al  Al27  1  0.73  0.36  0.78  1.0
  Al  Al28  1  0.79  0.75  0.12  1.0

Pu Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al Al Al Al Al Al Al Al Al Al Al Al
Pu(Mg4Al3)4 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 7-coordinate geometry to one Mg(15), one Mg(3), one Mg(9), one Pu(1), one Al(2), one Al(4), and one Al(6) atom. The Mg(1)-Mg(15) bond length is 2.98 Å. The Mg(1)-Mg(3) bond length is 2.44 Å. The Mg(1)-Mg(9) bond length is 2.55 Å. The Mg(1)-Pu(1) bond length is 2.87 Å. The Mg(1)-Al(2) bond length is 2.73 Å. The Mg(1)-Al(4) bond length is 3.29 Å. The Mg(1)-Al(6) bond length is 2.65 Å. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to one Mg(16), one Al(6), one Al(8), and one Al(9) atom. The Mg(2)-Mg(16) bond length is 1.73 Å. The Mg(2)-Al(6) bond length is 2.45 Å. The Mg(2)-Al(8) bond length is 2.36 Å. The Mg(2)-Al(9) bond length is 2.85 Å. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to one Mg(1), one Al(1), one Al(6), and one Al(9) atom. The Mg(3)-Al(1) bond length is 2.98 Å. The Mg(3)-Al(6) bond length is 2.26 Å. The Mg(3)-Al(9) bond length is 2.85 Å. In the fourth Mg site, Mg(4) is bonded in a distorted single-bond geometry to one Mg(13), one Mg(14), one Mg(7), and one Mg(8) atom. The Mg(4)-Mg(13) bond length is 0.76 Å. The Mg(4)-Mg(14) bond length is 1.64 Å. The Mg(4)-Mg(7) bond length is 1.27 Å. The Mg(4)-Mg(8) bond length is 0.87 Å. In the fifth Mg site, Mg(5) is bonded in a 2-coordinate geometry to one Mg(14) and one Al(3) atom. The Mg(5)-Mg(14) bond length is 1.41 Å. The Mg(5)-Al(3) bond length is 1.84 Å. In the sixth Mg site, Mg(6) is bonded in a 3-coordinate geometry to one Mg(15), one Pu(1), and one Al(5) atom. The Mg(6)-Mg(15) bond length is 2.13 Å. The Mg(6)-Pu(1) bond length is 3.29 Å. The Mg(6)-Al(5) bond length is 2.65 Å. In the seventh Mg site, Mg(7) is bonded in a 2-coordinate geometry to one Mg(16), one Mg(4), and one Al(10) atom. The Mg(7)-Mg(16) bond length is 2.04 Å. The Mg(7)-Al(10) bond length is 2.27 Å. In the eighth Mg site, Mg(8) is bonded in a 3-coordinate geometry to one Mg(13), one Mg(4), and one Al(1) atom. The Mg(8)-Mg(13) bond length is 0.75 Å. The Mg(8)-Al(1) bond length is 0.67 Å. In the ninth Mg site, Mg(9) is bonded in a single-bond geometry to one Mg(1) and one Mg(12) atom. The Mg(9)-Mg(12) bond length is 0.15 Å. In the tenth Mg site, Mg(10) is bonded in a 2-coordinate geometry to one Mg(11), one Al(12), and one Al(7) atom. The Mg(10)-Mg(11) bond length is 0.21 Å. The Mg(10)-Al(12) bond length is 1.49 Å. The Mg(10)-Al(7) bond length is 2.29 Å. In the eleventh Mg site, Mg(11) is bonded in a distorted bent 150 degrees geometry to one Mg(10) and one Al(3) atom. The Mg(11)-Al(3) bond length is 1.79 Å. In the twelfth Mg site, Mg(12) is bonded in a 2-coordinate geometry to one Mg(9), one Al(2), and one Al(8) atom. The Mg(12)-Al(2) bond length is 1.07 Å. The Mg(12)-Al(8) bond length is 2.33 Å. In the thirteenth Mg site, Mg(13) is bonded in a 2-coordinate geometry to one Mg(4) and one Mg(8) atom. In the fourteenth Mg site, Mg(14) is bonded in a 3-coordinate geometry to one Mg(4), one Mg(5), and one Al(1) atom. The Mg(14)-Al(1) bond length is 1.58 Å. In the fifteenth Mg site, Mg(15) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(6), and one Al(10) atom. The Mg(15)-Al(10) bond length is 2.68 Å. In the sixteenth Mg site, Mg(16) is bonded in a 3-coordinate geometry to one Mg(2), one Mg(7), one Al(12), and one Al(9) atom. The Mg(16)-Al(12) bond length is 2.59 Å. The Mg(16)-Al(9) bond length is 2.79 Å. Pu(1) is bonded in a single-bond geometry to one Mg(1), one Mg(6), and one Al(2) atom. The Pu(1)-Al(2) bond length is 1.54 Å. There are twelve inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Mg(14), one Mg(3), and one Mg(8) atom. In the second Al site, Al(2) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one Mg(12), and one Pu(1) atom. In the third Al site, Al(3) is bonded in a 3-coordinate geometry to one Mg(11), one Mg(5), and one Al(6) atom. The Al(3)-Al(6) bond length is 1.86 Å. In the fourth Al site, Al(4) is bonded in a distorted single-bond geometry to one Mg(1) and one Al(11) atom. The Al(4)-Al(11) bond length is 1.86 Å. In the fifth Al site, Al(5) is bonded in a distorted L-shaped geometry to one Mg(6) and one Al(10) atom. The Al(5)-Al(10) bond length is 1.83 Å. In the sixth Al site, Al(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mg(2), one Mg(3), and one Al(3) atom. In the seventh Al site, Al(7) is bonded in a distorted single-bond geometry to one Mg(10) atom. In the eighth Al site, Al(8) is bonded in a 2-coordinate geometry to one Mg(12) and one Mg(2) atom. In the ninth Al site, Al(9) is bonded in a 5-coordinate geometry to one Mg(16), one Mg(2), one Mg(3), one Al(11), and one Al(12) atom. The Al(9)-Al(11) bond length is 2.71 Å. The Al(9)-Al(12) bond length is 1.51 Å. In the tenth Al site, Al(10) is bonded in a 3-coordinate geometry to one Mg(15), one Mg(7), and one Al(5) atom. In the eleventh Al site, Al(11) is bonded in a 2-coordinate geometry to one Al(4) and one Al(9) atom. In the twelfth Al site, Al(12) is bonded in a distorted single-bond geometry to one Mg(10), one Mg(16), and one Al(9) atom.