data_Ba2MgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgAu
_chemical_formula_sum   'Ba2 Mg1 Au1'
_cell_volume   148.47
_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
  Ba  Ba1  1  0.0  0.0  0.76  1.0
  Ba  Ba2  1  0.97  0.97  0.04  1.0
  Mg  Mg3  1  0.0  0.0  0.47  1.0
  Au  Au0  1  0.97  0.97  0.58  1.0

data_Ba2MgAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2MgAu
_chemical_formula_sum   'Ba4 Mg2 Au2'
_cell_volume   296.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  0.0  0.0  0.76  1.0
  Ba  Ba1  2  0.47  0.5  0.04  1.0
  Mg  Mg2  2  0.0  0.0  0.47  1.0
  Au  Au3  2  0.47  0.5  0.58  1.0

Ba Ba Mg Au
Ba2MgAu crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Ba(2) and one Au(1) atom. The Ba(1)-Ba(2) bond length is 2.60 Å. The Ba(1)-Au(1) bond length is 1.74 Å. In the second Ba site, Ba(2) is bonded to one Ba(1), four equivalent Ba(2), and one Mg(1) atom to form a mixture of distorted edge and corner-sharing BaBa5Mg octahedra. The corner-sharing octahedra are not tilted. All Ba(2)-Ba(2) bond lengths are 3.95 Å. The Ba(2)-Mg(1) bond length is 4.11 Å. Mg(1) is bonded in a single-bond geometry to one Ba(2) and one Au(1) atom. The Mg(1)-Au(1) bond length is 1.12 Å. Au(1) is bonded in a linear geometry to one Ba(1) and one Mg(1) atom.