data_HgRu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   2.81
_cell_angle_alpha   103.69
_cell_angle_beta   103.69
_cell_angle_gamma   120.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgRu2Au
_chemical_formula_sum   'Hg1 Ru2 Au1'
_cell_volume   67.99
_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  0.81  0.0  0.0  1.0
  Ru  Ru2  1  0.74  0.55  0.23  1.0
  Ru  Ru3  1  0.74  0.45  0.23  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_HgRu2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.94
_cell_length_c   5.65
_cell_angle_alpha   115.5
_cell_angle_beta   103.69
_cell_angle_gamma   91.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgRu2Au
_chemical_formula_sum   'Hg1 Ru2 Au1'
_cell_volume   67.99
_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  0.0  0.0  0.81  1.0
  Ru  Ru1  1  0.69  0.45  0.19  1.0
  Ru  Ru2  1  0.78  0.55  0.28  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

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