data_Hg2RuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.59
_cell_length_b   9.59
_cell_length_c   9.59
_cell_angle_alpha   18.13
_cell_angle_beta   18.13
_cell_angle_gamma   18.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2RuAu
_chemical_formula_sum   'Hg2 Ru1 Au1'
_cell_volume   74.57
_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  Hg1  1  0.0  0.0  0.11  1.0
  Hg  Hg2  1  0.0  0.0  0.17  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.14  1.0

data_Hg2RuAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   3.02
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   100.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2RuAu
_chemical_formula_sum   'Hg4 Ru2 Au2'
_cell_volume   149.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.83  1.0
  Hg  Hg1  2  0.0  0.0  0.89  1.0
  Ru  Ru2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.86  1.0

Hg Hg Ru Au
Hg Hg Ru Au 0 3 o o o 0 2 o o o 1 3 o o o 