data_Hg2PRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.55
_cell_length_b   9.55
_cell_length_c   9.55
_cell_angle_alpha   18.31
_cell_angle_beta   18.31
_cell_angle_gamma   18.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2PRu
_chemical_formula_sum   'Hg2 P1 Ru1'
_cell_volume   75.17
_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  0.22  1.0
  Hg  Hg1  1  0.0  0.0  0.95  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.09  1.0

data_Hg2PRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   3.04
_cell_length_c   9.55
_cell_angle_alpha   90.0
_cell_angle_beta   100.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2PRu
_chemical_formula_sum   'Hg4 P2 Ru2'
_cell_volume   150.34
_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  0.05  1.0
  Hg  Hg1  2  0.0  0.0  0.78  1.0
  P  P2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  0.0  0.0  0.91  1.0

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