data_Mg3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Zr
_chemical_formula_sum   'Mg3 Zr1'
_cell_volume   89.76
_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  0.58  0.39  0.48  1.0
  Mg  Mg1  1  0.58  0.61  0.48  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.17  0.0  0.0  1.0

data_Mg3Zr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.73
_cell_length_b   2.97
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   112.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mg3Zr
_chemical_formula_sum   'Mg3 Zr1'
_cell_volume   89.76
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  1.0
  Mg  Mg1  1  0.58  0.5  0.39  1.0
  Mg  Mg2  1  0.58  0.5  0.61  1.0
  Zr  Zr3  1  0.17  0.0  0.0  1.0

Mg Mg Mg Zr
Mg Mg Mg Zr 0 1 o o o 2 3 o o o 
(Mg)2ZrMg crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one magnesiomagnesium molecule and one ZrMg cluster. In the ZrMg cluster, Mg(3) is bonded in a single-bond geometry to one Zr(1) atom. The Mg(3)-Zr(1) bond length is 0.95 Å. Zr(1) is bonded in a single-bond geometry to one Mg(3) atom.