data_Mg3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   10.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Zr
_chemical_formula_sum   'Mg12 Zr4'
_cell_volume   354.1
_cell_formula_units_Z   4
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  0.42  0.73  0.0  1.0
  Mg  Mg1  1  0.42  0.73  0.13  1.0
  Mg  Mg2  1  0.0  0.82  0.69  1.0
  Mg  Mg3  1  0.42  0.56  0.69  1.0
  Mg  Mg4  1  0.57  0.91  0.56  1.0
  Mg  Mg5  1  0.16  0.0  0.0  1.0
  Mg  Mg6  1  0.16  0.0  0.13  1.0
  Mg  Mg7  1  0.58  0.73  0.0  1.0
  Mg  Mg8  1  0.58  0.73  0.13  1.0
  Mg  Mg9  1  0.58  0.56  0.69  1.0
  Mg  Mg10  1  0.74  0.91  0.56  1.0
  Mg  Mg11  1  0.16  0.65  0.56  1.0
  Zr  Zr12  1  0.0  0.0  0.0  1.0
  Zr  Zr13  1  0.0  0.0  0.13  1.0
  Zr  Zr14  1  0.0  0.65  0.56  1.0
  Zr  Zr15  1  0.16  0.82  0.69  1.0

data_Mg3Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   10.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Zr
_chemical_formula_sum   'Mg12 Zr4'
_cell_volume   354.1
_cell_formula_units_Z   4
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  0.82  0.69  1.0
  Mg  Mg1  1  0.16  0.0  -0.0  1.0
  Mg  Mg2  1  0.16  0.0  0.13  1.0
  Mg  Mg3  1  0.16  0.65  0.56  1.0
  Mg  Mg4  1  0.42  0.56  0.69  1.0
  Mg  Mg5  1  0.42  0.73  -0.0  1.0
  Mg  Mg6  1  0.42  0.73  0.13  1.0
  Mg  Mg7  1  0.57  0.91  0.56  1.0
  Mg  Mg8  1  0.58  0.73  -0.0  1.0
  Mg  Mg9  1  0.58  0.73  0.13  1.0
  Mg  Mg10  1  0.58  0.56  0.69  1.0
  Mg  Mg11  1  0.74  0.91  0.56  1.0
  Zr  Zr12  1  0.0  0.0  0.0  1.0
  Zr  Zr13  1  0.0  0.0  0.13  1.0
  Zr  Zr14  1  0.0  0.65  0.56  1.0
  Zr  Zr15  1  0.16  0.82  0.69  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Zr Zr Zr Zr
(Mg)2Mg3ZrZrMg crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two magnesiomagnesium molecules, one Mg3Zr cluster, and one ZrMg cluster. In the Mg3Zr cluster, there are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted L-shaped geometry to one Mg(2) and one Mg(8) atom. The Mg(1)-Mg(2) bond length is 1.29 Å. The Mg(1)-Mg(8) bond length is 0.99 Å. In the second Mg site, Mg(2) is bonded in an L-shaped geometry to one Mg(1) and one Mg(9) atom. The Mg(2)-Mg(9) bond length is 0.99 Å. In the third Mg site, Mg(6) is bonded in a distorted L-shaped geometry to one Mg(7) and one Zr(1) atom. The Mg(6)-Mg(7) bond length is 1.29 Å. The Mg(6)-Zr(1) bond length is 0.99 Å. In the fourth Mg site, Mg(7) is bonded in a distorted L-shaped geometry to one Mg(6) and one Zr(2) atom. The Mg(7)-Zr(2) bond length is 0.99 Å. In the fifth Mg site, Mg(8) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(9), and one Zr(1) atom. The Mg(8)-Mg(9) bond length is 1.29 Å. The Mg(8)-Zr(1) bond length is 2.33 Å. In the sixth Mg site, Mg(9) is bonded in a distorted T-shaped geometry to one Mg(2), one Mg(8), and one Zr(2) atom. The Mg(9)-Zr(2) bond length is 2.33 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Mg(6), one Mg(8), and one Zr(2) atom. The Zr(1)-Zr(2) bond length is 1.29 Å. In the second Zr site, Zr(2) is bonded in a distorted T-shaped geometry to one Mg(7), one Mg(9), and one Zr(1) atom. In the ZrMg cluster, Mg(3,12) is bonded in a 2-coordinate geometry to one Zr(3) and one Zr(4) atom. The Mg(3,12)-Zr(3) bond length is 1.68 Å. The Mg(3,12)-Zr(4) bond length is 0.97 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(3) is bonded in a distorted water-like geometry to two equivalent Mg(3,12) atoms. In the second Zr site, Zr(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3,12) atoms.