data_MgZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   16.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2
_chemical_formula_sum   'Mg8 Zn16'
_cell_volume   400.16
_cell_formula_units_Z   8
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  0.0  0.0  0.58  1.0
  Mg  Mg1  1  0.0  0.0  0.37  1.0
  Mg  Mg2  1  0.0  0.0  0.06  1.0
  Mg  Mg3  1  0.0  0.0  0.89  1.0
  Mg  Mg4  1  0.61  0.51  0.3  1.0
  Mg  Mg5  1  0.0  0.01  0.65  1.0
  Mg  Mg6  1  0.0  0.01  0.82  1.0
  Mg  Mg7  1  0.61  0.51  0.13  1.0
  Zn  Zn8  1  0.61  0.51  0.12  1.0
  Zn  Zn9  1  0.0  0.01  0.83  1.0
  Zn  Zn10  1  0.0  0.01  0.6  1.0
  Zn  Zn11  1  0.61  0.51  0.35  1.0
  Zn  Zn12  1  0.69  0.26  0.0  1.0
  Zn  Zn13  1  0.31  0.26  0.0  1.0
  Zn  Zn14  1  0.61  0.0  0.0  1.0
  Zn  Zn15  1  0.69  0.26  0.47  1.0
  Zn  Zn16  1  0.31  0.26  0.47  1.0
  Zn  Zn17  1  0.61  0.0  0.47  1.0
  Zn  Zn18  1  0.27  0.73  0.24  1.0
  Zn  Zn19  1  0.95  0.73  0.24  1.0
  Zn  Zn20  1  0.61  0.05  0.24  1.0
  Zn  Zn21  1  0.34  0.79  0.71  1.0
  Zn  Zn22  1  0.66  0.79  0.71  1.0
  Zn  Zn23  1  0.0  0.47  0.71  1.0

data_MgZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   16.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2
_chemical_formula_sum   'Mg8 Zn16'
_cell_volume   400.16
_cell_formula_units_Z   8
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  0.0  0.0  0.06  1.0
  Mg  Mg1  1  0.0  0.0  0.37  1.0
  Mg  Mg2  1  0.0  0.0  0.58  1.0
  Mg  Mg3  1  0.0  0.0  0.89  1.0
  Mg  Mg4  1  0.0  0.01  0.65  1.0
  Mg  Mg5  1  0.0  0.01  0.82  1.0
  Mg  Mg6  1  0.61  0.51  0.13  1.0
  Mg  Mg7  1  0.61  0.51  0.3  1.0
  Zn  Zn8  1  0.0  0.01  0.6  1.0
  Zn  Zn9  1  0.0  0.01  0.83  1.0
  Zn  Zn10  1  0.0  0.47  0.71  1.0
  Zn  Zn11  1  0.27  0.73  0.24  1.0
  Zn  Zn12  1  0.31  0.26  0.0  1.0
  Zn  Zn13  1  0.31  0.26  0.47  1.0
  Zn  Zn14  1  0.34  0.79  0.71  1.0
  Zn  Zn15  1  0.61  0.0  0.0  1.0
  Zn  Zn16  1  0.61  0.0  0.47  1.0
  Zn  Zn17  1  0.61  0.05  0.24  1.0
  Zn  Zn18  1  0.61  0.51  0.12  1.0
  Zn  Zn19  1  0.61  0.51  0.35  1.0
  Zn  Zn20  1  0.66  0.79  0.71  1.0
  Zn  Zn21  1  0.69  0.26  0.0  1.0
  Zn  Zn22  1  0.69  0.26  0.47  1.0
  Zn  Zn23  1  0.95  0.73  0.24  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn
MgZn2 crystallizes in the triclinic P1 space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Zn(10), one Zn(3), and one Zn(9) atom. The Mg(1)-Zn(10) bond length is 2.75 Å. The Mg(1)-Zn(3) bond length is 0.25 Å. The Mg(1)-Zn(9) bond length is 2.38 Å. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Zn(10), one Zn(12), one Zn(13), one Zn(9), and two equivalent Zn(4) atoms. The Mg(2)-Zn(10) bond length is 2.75 Å. The Mg(2)-Zn(12) bond length is 2.52 Å. The Mg(2)-Zn(13) bond length is 3.08 Å. The Mg(2)-Zn(9) bond length is 2.38 Å. There is one shorter (2.36 Å) and one longer (2.97 Å) Mg(2)-Zn(4) bond length. In the third Mg site, Mg(3) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(6), and one Zn(7) atom. The Mg(3)-Zn(1) bond length is 2.60 Å. The Mg(3)-Zn(6) bond length is 1.79 Å. The Mg(3)-Zn(7) bond length is 2.26 Å. In the fourth Mg site, Mg(4) is bonded in a 1-coordinate geometry to one Zn(2) and one Zn(7) atom. The Mg(4)-Zn(2) bond length is 1.11 Å. The Mg(4)-Zn(7) bond length is 2.75 Å. In the fifth Mg site, Mg(5) is bonded in a 1-coordinate geometry to one Zn(11), one Zn(12), one Zn(13), and one Zn(4) atom. The Mg(5)-Zn(11) bond length is 2.77 Å. The Mg(5)-Zn(12) bond length is 1.86 Å. The Mg(5)-Zn(13) bond length is 2.57 Å. The Mg(5)-Zn(4) bond length is 0.92 Å. In the sixth Mg site, Mg(6) is bonded in a 2-coordinate geometry to one Zn(14), one Zn(15), one Zn(16), and one Zn(3) atom. The Mg(6)-Zn(14) bond length is 2.77 Å. The Mg(6)-Zn(15) bond length is 1.86 Å. The Mg(6)-Zn(16) bond length is 2.57 Å. The Mg(6)-Zn(3) bond length is 0.92 Å. In the seventh Mg site, Mg(7) is bonded in a single-bond geometry to one Zn(14), one Zn(15), one Zn(16), and one Zn(2) atom. The Mg(7)-Zn(14) bond length is 3.18 Å. The Mg(7)-Zn(15) bond length is 2.44 Å. The Mg(7)-Zn(16) bond length is 3.02 Å. The Mg(7)-Zn(2) bond length is 0.06 Å. In the eighth Mg site, Mg(8) is bonded in a single-bond geometry to one Zn(1), one Zn(11), one Zn(12), and one Zn(13) atom. The Mg(8)-Zn(1) bond length is 0.06 Å. The Mg(8)-Zn(11) bond length is 3.18 Å. The Mg(8)-Zn(12) bond length is 2.44 Å. The Mg(8)-Zn(13) bond length is 3.02 Å. There are sixteen inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Mg(3) and one Mg(8) atom. In the second Zn site, Zn(2) is bonded in a distorted linear geometry to one Mg(4) and one Mg(7) atom. In the third Zn site, Zn(3) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Mg(6) atom. In the fourth Zn site, Zn(4) is bonded in a single-bond geometry to one Mg(5) and two equivalent Mg(2) atoms. In the fifth Zn site, Zn(5) is bonded in a distorted single-bond geometry to one Zn(7) atom. The Zn(5)-Zn(7) bond length is 1.20 Å. In the sixth Zn site, Zn(6) is bonded in a 1-coordinate geometry to one Mg(3) atom. In the seventh Zn site, Zn(7) is bonded in a 3-coordinate geometry to one Mg(3), one Mg(4), and one Zn(5) atom. In the eighth Zn site, Zn(8) is bonded in a distorted single-bond geometry to one Zn(10) and one Zn(9) atom. The Zn(8)-Zn(10) bond length is 1.20 Å. The Zn(8)-Zn(9) bond length is 2.03 Å. In the ninth Zn site, Zn(9) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one Zn(8) atom. In the tenth Zn site, Zn(10) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one Zn(8) atom. In the eleventh Zn site, Zn(11) is bonded in a 4-coordinate geometry to one Mg(5), one Mg(8), one Zn(12), and one Zn(13) atom. The Zn(11)-Zn(12) bond length is 1.68 Å. The Zn(11)-Zn(13) bond length is 1.72 Å. In the twelfth Zn site, Zn(12) is bonded in a 4-coordinate geometry to one Mg(2), one Mg(5), one Mg(8), and one Zn(11) atom. In the thirteenth Zn site, Zn(13) is bonded in a 4-coordinate geometry to one Mg(2), one Mg(5), one Mg(8), and one Zn(11) atom. In the fourteenth Zn site, Zn(14) is bonded in a 4-coordinate geometry to one Mg(6), one Mg(7), one Zn(15), and one Zn(16) atom. The Zn(14)-Zn(15) bond length is 1.68 Å. The Zn(14)-Zn(16) bond length is 1.72 Å. In the fifteenth Zn site, Zn(15) is bonded in a 3-coordinate geometry to one Mg(6), one Mg(7), and one Zn(14) atom. In the sixteenth Zn site, Zn(16) is bonded in a 3-coordinate geometry to one Mg(6), one Mg(7), and one Zn(14) atom.