data_Hg3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Ru2
_chemical_formula_sum   'Hg3 Ru2'
_cell_volume   103.91
_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  0.0  1.0
  Hg  Hg1  1  0.32  0.34  0.39  1.0
  Hg  Hg2  1  0.0  0.68  0.19  1.0
  Ru  Ru3  1  0.32  0.34  0.52  1.0
  Ru  Ru4  1  0.0  0.68  0.06  1.0

data_Hg3Ru2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Ru2
_chemical_formula_sum   'Hg3 Ru2'
_cell_volume   103.91
_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  0.68  0.19  1.0
  Hg  Hg1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.32  0.34  0.39  1.0
  Ru  Ru3  1  -0.0  0.68  0.06  1.0
  Ru  Ru4  1  0.32  0.34  0.52  1.0

Hg Hg Hg Ru Ru
Hg Hg Hg Ru Ru 0 4 o - o 0 2 o - o 1 3 o o o 2 4 o o o 