data_MgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   7.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAu
_chemical_formula_sum   'Mg2 Au2'
_cell_volume   76.41
_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  Mg2  1  0.22  0.83  0.51  1.0
  Mg  Mg3  1  0.22  0.17  0.86  1.0
  Au  Au0  1  0.22  0.83  0.4  1.0
  Au  Au1  1  0.22  0.17  0.98  1.0

data_MgAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   7.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.81
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgAu
_chemical_formula_sum   'Mg2 Au2'
_cell_volume   76.41
_cell_formula_units_Z   2
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  2  0.0  0.17  0.67  1.0
  Au  Au1  2  0.0  0.17  0.79  1.0

Mg Mg Au Au