data_Mg16Al12Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06
_cell_length_b   9.06
_cell_length_c   9.06
_cell_angle_alpha   109.31
_cell_angle_beta   109.31
_cell_angle_gamma   109.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg16Al12Zn
_chemical_formula_sum   'Mg16 Al12 Zn1'
_cell_volume   576.84
_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  0.59  0.0  0.27  1.0
  Mg  Mg1  1  0.08  0.0  0.86  1.0
  Mg  Mg2  1  0.01  0.0  0.02  1.0
  Mg  Mg3  1  0.02  0.0  0.51  1.0
  Mg  Mg4  1  0.65  0.99  0.03  1.0
  Mg  Mg5  1  0.53  0.7  0.46  1.0
  Mg  Mg6  1  0.52  0.05  0.97  1.0
  Mg  Mg7  1  0.4  0.82  0.03  1.0
  Mg  Mg8  1  0.76  0.14  0.33  1.0
  Mg  Mg9  1  0.8  0.42  0.07  1.0
  Mg  Mg10  1  0.8  0.58  0.07  1.0
  Mg  Mg11  1  0.76  0.86  0.33  1.0
  Mg  Mg12  1  0.4  0.18  0.03  1.0
  Mg  Mg13  1  0.52  0.95  0.97  1.0
  Mg  Mg14  1  0.53  0.3  0.46  1.0
  Mg  Mg15  1  0.65  0.01  0.03  1.0
  Al  Al16  1  0.41  0.0  0.12  1.0
  Al  Al17  1  0.58  0.0  0.39  1.0
  Al  Al18  1  0.68  0.65  0.37  1.0
  Al  Al19  1  0.33  0.64  0.72  1.0
  Al  Al20  1  0.32  0.02  0.71  1.0
  Al  Al21  1  0.98  0.65  0.05  1.0
  Al  Al22  1  0.2  0.66  0.35  1.0
  Al  Al23  1  0.2  0.34  0.35  1.0
  Al  Al24  1  0.98  0.35  0.05  1.0
  Al  Al25  1  0.32  0.98  0.71  1.0
  Al  Al26  1  0.33  0.36  0.72  1.0
  Al  Al27  1  0.68  0.35  0.37  1.0
  Zn  Zn28  1  0.01  0.0  0.35  1.0

data_Mg16Al12Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.06
_cell_length_b   9.06
_cell_length_c   9.06
_cell_angle_alpha   109.27
_cell_angle_beta   109.31
_cell_angle_gamma   109.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg16Al12Zn
_chemical_formula_sum   'Mg16 Al12 Zn1'
_cell_volume   576.84
_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  0.02  0.01  0.0  1.0
  Mg  Mg1  1  0.03  0.4  0.18  1.0
  Mg  Mg2  1  0.03  0.4  0.82  1.0
  Mg  Mg3  1  0.03  0.65  0.01  1.0
  Mg  Mg4  1  0.03  0.65  0.99  1.0
  Mg  Mg5  1  0.07  0.8  0.42  1.0
  Mg  Mg6  1  0.07  0.8  0.58  1.0
  Mg  Mg7  1  0.27  0.59  0.0  1.0
  Mg  Mg8  1  0.33  0.76  0.14  1.0
  Mg  Mg9  1  0.33  0.76  0.86  1.0
  Mg  Mg10  1  0.46  0.53  0.3  1.0
  Mg  Mg11  1  0.46  0.53  0.7  1.0
  Mg  Mg12  1  0.51  0.02  0.0  1.0
  Mg  Mg13  1  0.86  0.08  0.0  1.0
  Mg  Mg14  1  0.97  0.52  0.05  1.0
  Mg  Mg15  1  0.97  0.52  0.95  1.0
  Al  Al16  1  0.05  0.98  0.35  1.0
  Al  Al17  1  0.05  0.98  0.65  1.0
  Al  Al18  1  0.12  0.41  0.0  1.0
  Al  Al19  1  0.35  0.2  0.34  1.0
  Al  Al20  1  0.35  0.2  0.66  1.0
  Al  Al21  1  0.37  0.68  0.35  1.0
  Al  Al22  1  0.37  0.68  0.65  1.0
  Al  Al23  1  0.39  0.58  0.0  1.0
  Al  Al24  1  0.71  0.32  0.02  1.0
  Al  Al25  1  0.71  0.32  0.98  1.0
  Al  Al26  1  0.72  0.33  0.36  1.0
  Al  Al27  1  0.72  0.33  0.64  1.0
  Zn  Zn28  1  0.35  0.01  0.0  1.0

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 Zn
Mg16ZnAl12 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Mg(8), one Mg(9), one Al(1), and one Al(2) atom. The Mg(1)-Mg(8) bond length is 1.93 Å. The Mg(1)-Mg(9) bond length is 1.43 Å. The Mg(1)-Al(1) bond length is 1.78 Å. The Mg(1)-Al(2) bond length is 1.12 Å. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Mg(13), one Mg(3), one Mg(4), one Al(1), one Al(10), and one Al(5) atom. The Mg(2)-Mg(13) bond length is 2.43 Å. The Mg(2)-Mg(3) bond length is 1.77 Å. The Mg(2)-Mg(4) bond length is 3.09 Å. The Mg(2)-Al(1) bond length is 3.15 Å. The Mg(2)-Al(10) bond length is 2.96 Å. The Mg(2)-Al(5) bond length is 2.93 Å. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Mg(2), one Zn(1), one Al(6), one Al(8), and one Al(9) atom. The Mg(3)-Zn(1) bond length is 2.96 Å. The Mg(3)-Al(6) bond length is 3.17 Å. The Mg(3)-Al(8) bond length is 2.90 Å. The Mg(3)-Al(9) bond length is 3.17 Å. In the fourth Mg site, Mg(4) is bonded in a distorted single-bond geometry to one Mg(2), one Zn(1), and one Al(11) atom. The Mg(4)-Zn(1) bond length is 1.37 Å. The Mg(4)-Al(11) bond length is 2.90 Å. In the fifth Mg site, Mg(5) is bonded in a single-bond geometry to one Mg(14) and one Mg(16) atom. The Mg(5)-Mg(14) bond length is 0.98 Å. The Mg(5)-Mg(16) bond length is 0.20 Å. In the sixth Mg site, Mg(6) is bonded in a 1-coordinate geometry to one Al(3), one Al(7), and one Al(8) atom. The Mg(6)-Al(3) bond length is 1.85 Å. The Mg(6)-Al(7) bond length is 2.70 Å. The Mg(6)-Al(8) bond length is 3.13 Å. In the seventh Mg site, Mg(7) is bonded in a distorted single-bond geometry to one Mg(13) and one Mg(14) atom. The Mg(7)-Mg(13) bond length is 1.92 Å. The Mg(7)-Mg(14) bond length is 0.89 Å. In the eighth Mg site, Mg(8) is bonded in a 4-coordinate geometry to one Mg(1), one Mg(14), one Al(1), and one Al(4) atom. The Mg(8)-Mg(14) bond length is 1.69 Å. The Mg(8)-Al(1) bond length is 1.54 Å. The Mg(8)-Al(4) bond length is 2.49 Å. In the ninth Mg site, Mg(9) is bonded in a 2-coordinate geometry to one Mg(1) and one Al(12) atom. The Mg(9)-Al(12) bond length is 2.22 Å. In the tenth Mg site, Mg(10) is bonded in a distorted bent 120 degrees geometry to one Mg(11) and one Al(9) atom. The Mg(10)-Mg(11) bond length is 1.49 Å. The Mg(10)-Al(9) bond length is 2.01 Å. In the eleventh Mg site, Mg(11) is bonded in a distorted L-shaped geometry to one Mg(10) and one Al(6) atom. The Mg(11)-Al(6) bond length is 1.65 Å. In the twelfth Mg site, Mg(12) is bonded in a 2-coordinate geometry to one Zn(1) and one Al(3) atom. The Mg(12)-Zn(1) bond length is 2.09 Å. The Mg(12)-Al(3) bond length is 2.03 Å. In the thirteenth Mg site, Mg(13) is bonded in a 5-coordinate geometry to one Mg(2), one Mg(7), one Al(1), one Al(12), and one Al(5) atom. The Mg(13)-Al(1) bond length is 2.07 Å. The Mg(13)-Al(12) bond length is 2.72 Å. The Mg(13)-Al(5) bond length is 2.48 Å. In the fourteenth Mg site, Mg(14) is bonded in a 6-coordinate geometry to one Mg(16), one Mg(5), one Mg(7), one Mg(8), one Al(1), and one Al(4) atom. The Mg(14)-Mg(16) bond length is 0.96 Å. The Mg(14)-Al(1) bond length is 2.00 Å. The Mg(14)-Al(4) bond length is 2.47 Å. In the fifteenth Mg site, Mg(15) is bonded in a distorted single-bond geometry to one Al(12) and one Al(8) atom. The Mg(15)-Al(12) bond length is 1.77 Å. The Mg(15)-Al(8) bond length is 3.05 Å. In the sixteenth Mg site, Mg(16) is bonded in a distorted single-bond geometry to one Mg(14) and one Mg(5) atom. Zn(1) is bonded in a distorted single-bond geometry to one Mg(12), one Mg(3), one Mg(4), and one Al(8) atom. The Zn(1)-Al(8) bond length is 3.03 Å. There are twelve inequivalent Al sites. In the first Al site, Al(1) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(13), one Mg(14), one Mg(2), and one Mg(8) atom. In the second Al site, Al(2) is bonded in a single-bond geometry to one Mg(1) atom. In the third Al site, Al(3) is bonded in a water-like geometry to one Mg(12) and one Mg(6) atom. In the fourth Al site, Al(4) is bonded in a 3-coordinate geometry to one Mg(14), one Mg(8), one Al(11), and one Al(8) atom. The Al(4)-Al(11) bond length is 2.52 Å. The Al(4)-Al(8) bond length is 3.01 Å. In the fifth Al site, Al(5) is bonded in a distorted single-bond geometry to one Mg(13), one Mg(2), and one Al(10) atom. The Al(5)-Al(10) bond length is 0.37 Å. In the sixth Al site, Al(6) is bonded in a single-bond geometry to one Mg(11) and one Mg(3) atom. In the seventh Al site, Al(7) is bonded in a distorted single-bond geometry to one Mg(6) and one Al(8) atom. The Al(7)-Al(8) bond length is 2.81 Å. In the eighth Al site, Al(8) is bonded in a 8-coordinate geometry to one Mg(15), one Mg(3), one Mg(6), one Zn(1), one Al(11), one Al(4), one Al(7), and one Al(9) atom. The Al(8)-Al(11) bond length is 3.08 Å. The Al(8)-Al(9) bond length is 2.77 Å. In the ninth Al site, Al(9) is bonded in a single-bond geometry to one Mg(10), one Mg(3), and one Al(8) atom. In the tenth Al site, Al(10) is bonded in a distorted single-bond geometry to one Mg(2) and one Al(5) atom. In the eleventh Al site, Al(11) is bonded in a 2-coordinate geometry to one Mg(4), one Al(4), and one Al(8) atom. In the twelfth Al site, Al(12) is bonded in a 1-coordinate geometry to one Mg(13), one Mg(15), and one Mg(9) atom.