data_HgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   4.46
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   103.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAu
_chemical_formula_sum   'Hg2 Au2'
_cell_volume   86.5
_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
  Hg  Hg2  1  0.4  0.12  0.73  1.0
  Hg  Hg3  1  0.87  0.35  0.7  1.0
  Au  Au0  1  0.17  0.35  0.56  1.0
  Au  Au1  1  0.1  0.12  0.87  1.0

data_HgAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.57
_cell_length_b   4.46
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   103.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgAu
_chemical_formula_sum   'Hg2 Au2'
_cell_volume   86.5
_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
  Hg  Hg0  2  0.26  0.88  0.52  1.0
  Au  Au1  2  0.03  0.12  0.34  1.0

Hg Hg Au Au
Hg Hg Au Au 0 2 o o o 0 3 o o o 1 3 + o o 1 2 + o o 