data_MgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.85
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAu
_chemical_formula_sum   'Mg2 Au2'
_cell_volume   75.7
_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  0.0  0.0  0.92  1.0
  Mg  Mg3  1  0.73  0.92  0.78  1.0
  Au  Au0  1  0.0  0.0  0.78  1.0
  Au  Au1  1  0.73  0.92  0.92  1.0

data_MgAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.45
_cell_length_b   3.85
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgAu
_chemical_formula_sum   'Mg2 Au2'
_cell_volume   75.7
_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  0.36  0.46  0.43  1.0
  Au  Au1  2  0.36  0.46  0.57  1.0

Mg Mg Au Au
Mg Mg Au Au 0 2 o o o 1 3 o o o 