data_Hg3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36
_cell_length_b   9.36
_cell_length_c   9.36
_cell_angle_alpha   153.96
_cell_angle_beta   153.96
_cell_angle_gamma   37.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Ru
_chemical_formula_sum   'Hg6 Ru2'
_cell_volume   157.88
_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  0.0  0.11  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.26  1.0
  Hg  Hg2  1  0.0  0.0  0.49  1.0
  Hg  Hg3  1  0.0  0.11  0.44  1.0
  Hg  Hg4  1  0.11  0.0  0.44  1.0
  Hg  Hg5  1  0.11  0.0  0.0  1.0
  Ru  Ru6  1  0.0  0.0  0.86  1.0
  Ru  Ru7  1  0.0  0.0  0.89  1.0

data_Hg3Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   9.36
_cell_angle_alpha   90.0
_cell_angle_beta   108.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg3Ru
_chemical_formula_sum   'Hg12 Ru4'
_cell_volume   315.76
_cell_formula_units_Z   4
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  4  0.38  0.05  0.33  1.0
  Hg  Hg1  4  0.45  0.55  0.89  1.0
  Hg  Hg2  2  0.26  0.0  0.26  1.0
  Hg  Hg3  2  0.49  0.0  0.49  1.0
  Ru  Ru4  2  0.36  0.5  0.86  1.0
  Ru  Ru5  2  0.39  0.5  0.89  1.0

Hg Hg Hg Hg Hg Hg Ru Ru
Hg Hg Hg Hg Hg Hg Ru Ru 0 7 o o - 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 5 7 o o - 6 7 o o o 