data_HgAu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.35
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAu2Cl
_chemical_formula_sum   'Hg1 Au2 Cl1'
_cell_volume   83.53
_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
  Hg  Hg3  1  0.61  0.68  0.98  1.0
  Au  Au0  1  0.0  0.0  0.11  1.0
  Au  Au1  1  0.61  0.68  0.82  1.0
  Cl  Cl2  1  0.0  0.0  0.72  1.0

data_HgAu2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.35
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAu2Cl
_chemical_formula_sum   'Hg1 Au2 Cl1'
_cell_volume   83.53
_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
  Hg  Hg0  1  0.61  0.68  0.98  1.0
  Au  Au1  1  0.0  0.0  0.11  1.0
  Au  Au2  1  0.61  0.68  0.82  1.0
  Cl  Cl3  1  0.0  0.0  0.72  1.0

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