data_HgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.85
_cell_length_b   7.85
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   157.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAu2
_chemical_formula_sum   'Hg2 Au4'
_cell_volume   116.76
_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  Hg4  1  0.54  0.67  0.23  1.0
  Hg  Hg5  1  0.54  0.33  0.69  1.0
  Au  Au0  1  0.54  0.06  0.23  1.0
  Au  Au1  1  0.54  0.94  0.69  1.0
  Au  Au2  1  0.54  0.18  0.69  1.0
  Au  Au3  1  0.54  0.82  0.23  1.0

data_HgAu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.09
_cell_length_b   4.92
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   101.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgAu2
_chemical_formula_sum   'Hg2 Au4'
_cell_volume   116.76
_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  0.33  0.27  0.33  1.0
  Au  Au1  2  0.06  0.73  0.06  1.0
  Au  Au2  2  0.18  0.27  0.18  1.0

Hg Hg Au Au Au Au