data_HgRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgRu3
_chemical_formula_sum   'Hg2 Ru6'
_cell_volume   125.83
_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  0.97  0.73  0.12  1.0
  Hg  Hg1  1  0.97  0.27  0.36  1.0
  Ru  Ru2  1  0.27  0.07  0.36  1.0
  Ru  Ru3  1  0.97  1.0  0.36  1.0
  Ru  Ru4  1  0.27  0.93  0.12  1.0
  Ru  Ru5  1  0.67  0.07  0.36  1.0
  Ru  Ru6  1  0.97  0.0  0.12  1.0
  Ru  Ru7  1  0.67  0.93  0.12  1.0

data_HgRu3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.48
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   115.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgRu3
_chemical_formula_sum   'Hg2 Ru6'
_cell_volume   125.83
_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  0.12  0.5  0.27  1.0
  Ru  Ru1  2  0.12  0.2  0.07  1.0
  Ru  Ru2  2  0.12  0.5  1.0  1.0
  Ru  Ru3  2  0.12  0.8  0.07  1.0

Hg Hg Ru Ru Ru Ru Ru Ru