data_Hg2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.35
_cell_length_b   10.35
_cell_length_c   10.35
_cell_angle_alpha   159.2
_cell_angle_beta   159.2
_cell_angle_gamma   29.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2Au
_chemical_formula_sum   'Hg4 Au2'
_cell_volume   139.82
_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  0.87  0.0  0.57  1.0
  Hg  Hg3  1  0.87  0.0  0.44  1.0
  Hg  Hg4  1  0.0  0.0  0.57  1.0
  Hg  Hg5  1  0.0  0.0  0.44  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.87  0.0  1.0

data_Hg2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   10.35
_cell_angle_alpha   100.4
_cell_angle_beta   100.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2Au
_chemical_formula_sum   'Hg4 Au2'
_cell_volume   139.82
_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  Hg0  1  0.44  0.57  0.57  1.0
  Hg  Hg1  1  0.44  0.44  0.44  1.0
  Hg  Hg2  1  0.57  0.7  0.7  1.0
  Hg  Hg3  1  0.57  0.57  0.57  1.0
  Au  Au4  1  0.0  0.0  0.0  1.0
  Au  Au5  1  0.14  0.0  0.14  1.0

Hg Hg Hg Hg Au Au
Hg Hg Hg Hg Au Au 0 2 + o o 0 1 o o o 1 2 + o o 1 3 + o o 2 3 o o o 4 5 o - o 