data_Mg3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Au
_chemical_formula_sum   'Mg3 Au1'
_cell_volume   82.0
_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  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.21  0.0  0.32  1.0
  Mg  Mg3  1  0.21  0.0  0.71  1.0
  Au  Au0  1  0.0  0.0  0.01  1.0

data_Mg3Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Au
_chemical_formula_sum   'Mg3 Au1'
_cell_volume   82.0
_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  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.21  0.0  0.32  1.0
  Mg  Mg2  1  0.21  0.0  0.71  1.0
  Au  Au3  1  0.0  0.0  0.01  1.0

Mg Mg Mg Au
Mg3Au crystallizes in the triclinic P1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Mg(3) and one Au(1) atom. The Mg(1)-Mg(3) bond length is 2.44 Å. The Mg(1)-Au(1) bond length is 0.09 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Mg(3) and one Au(1) atom. The Mg(2)-Mg(3) bond length is 3.14 Å. The Mg(2)-Au(1) bond length is 2.53 Å. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms. All Mg(3)-Mg(3) bond lengths are 3.20 Å. Au(1) is bonded in a single-bond geometry to one Mg(1) and one Mg(2) atom.