data_HgRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   3.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgRuCl2
_chemical_formula_sum   'Hg1 Ru1 Cl2'
_cell_volume   84.62
_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  Hg2  1  0.19  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.6  0.97  0.68  1.0
  Cl  Cl1  1  0.6  0.03  0.68  1.0

data_HgRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   102.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgRuCl2
_chemical_formula_sum   'Hg1 Ru1 Cl2'
_cell_volume   84.62
_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  0.19  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.68  0.6  0.03  1.0
  Cl  Cl3  1  0.68  0.6  0.97  1.0

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