data_Hg2PRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   3.7
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   111.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2PRu
_chemical_formula_sum   'Hg2 P1 Ru1'
_cell_volume   76.88
_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  0.29  0.0  0.32  1.0
  Hg  Hg1  1  0.27  0.85  0.51  1.0
  P  P2  1  0.31  0.0  0.54  1.0
  Ru  Ru3  1  0.34  0.85  0.27  1.0

data_Hg2PRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   4.09
_cell_length_c   5.46
_cell_angle_alpha   111.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2PRu
_chemical_formula_sum   'Hg2 P1 Ru1'
_cell_volume   76.88
_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  0.71  0.68  1.0
  Hg  Hg1  1  0.15  0.73  0.49  1.0
  P  P2  1  0.0  0.69  0.46  1.0
  Ru  Ru3  1  0.15  0.66  0.73  1.0

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