data_Mg2Zr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99
_cell_length_b   5.99
_cell_length_c   9.12
_cell_angle_alpha   59.64
_cell_angle_beta   40.29
_cell_angle_gamma   80.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Zr3
_chemical_formula_sum   'Mg4 Zr6'
_cell_volume   225.15
_cell_formula_units_Z   2
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  0.17  0.16  1.0
  Mg  Mg1  1  0.92  0.74  0.16  1.0
  Mg  Mg2  1  0.96  0.02  0.6  1.0
  Mg  Mg3  1  0.55  0.9  0.6  1.0
  Zr  Zr4  1  0.76  0.93  0.39  1.0
  Zr  Zr5  1  0.75  0.99  0.39  1.0
  Zr  Zr6  1  0.39  0.72  0.83  1.0
  Zr  Zr7  1  0.38  0.65  0.83  1.0
  Zr  Zr8  1  0.26  0.46  0.39  1.0
  Zr  Zr9  1  0.63  0.73  0.82  1.0

data_Mg2Zr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.75
_cell_length_b   5.99
_cell_length_c   7.99
_cell_angle_alpha   80.07
_cell_angle_beta   68.93
_cell_angle_gamma   61.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Zr3
_chemical_formula_sum   'Mg4 Zr6'
_cell_volume   225.15
_cell_formula_units_Z   2
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  0.04  0.39  0.56  1.0
  Mg  Mg1  1  0.08  0.1  0.08  1.0
  Mg  Mg2  1  0.41  0.67  0.75  1.0
  Mg  Mg3  1  0.45  0.51  0.15  1.0
  Zr  Zr4  1  0.24  0.68  0.15  1.0
  Zr  Zr5  1  0.25  0.62  0.14  1.0
  Zr  Zr6  1  0.37  0.45  0.45  1.0
  Zr  Zr7  1  0.61  0.46  0.22  1.0
  Zr  Zr8  1  0.62  0.52  0.21  1.0
  Zr  Zr9  1  0.74  0.16  0.64  1.0

Mg Mg Mg Mg Zr Zr Zr Zr Zr Zr
Mg2Zr3 crystallizes in the triclinic P1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(3), one Mg(4), one Zr(1), one Zr(2), one Zr(6), and two equivalent Zr(5) atoms. The Mg(1)-Mg(2) bond length is 3.38 Å. The Mg(1)-Mg(3) bond length is 3.05 Å. The Mg(1)-Mg(4) bond length is 3.24 Å. The Mg(1)-Zr(1) bond length is 3.02 Å. The Mg(1)-Zr(2) bond length is 2.97 Å. The Mg(1)-Zr(6) bond length is 3.03 Å. There is one shorter (2.81 Å) and one longer (3.84 Å) Mg(1)-Zr(5) bond length. In the second Mg site, Mg(2) is bonded in a distorted bent 120 degrees geometry to one Mg(1), one Zr(1), and one Zr(3) atom. The Mg(2)-Zr(1) bond length is 2.23 Å. The Mg(2)-Zr(3) bond length is 2.46 Å. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to one Mg(1), one Zr(5), and one Zr(6) atom. The Mg(3)-Zr(5) bond length is 2.53 Å. The Mg(3)-Zr(6) bond length is 1.97 Å. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to one Mg(1), one Zr(2), and one Zr(3) atom. The Mg(4)-Zr(2) bond length is 1.03 Å. The Mg(4)-Zr(3) bond length is 1.14 Å. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Mg(1), one Mg(2), and one Zr(2) atom. The Zr(1)-Zr(2) bond length is 0.37 Å. In the second Zr site, Zr(2) is bonded in a distorted water-like geometry to one Mg(1), one Mg(4), and one Zr(1) atom. In the third Zr site, Zr(3) is bonded in a distorted single-bond geometry to one Mg(2), one Mg(4), one Zr(4), and one Zr(6) atom. The Zr(3)-Zr(4) bond length is 0.39 Å. The Zr(3)-Zr(6) bond length is 1.90 Å. In the fourth Zr site, Zr(4) is bonded in a single-bond geometry to one Zr(3) atom. In the fifth Zr site, Zr(5) is bonded in a 3-coordinate geometry to one Mg(3), two equivalent Mg(1), and one Zr(6) atom. The Zr(5)-Zr(6) bond length is 2.79 Å. In the sixth Zr site, Zr(6) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(3), one Zr(3), and one Zr(5) atom.