data_LiHgRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   4.77
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   93.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHgRu2
_chemical_formula_sum   'Li1 Hg1 Ru2'
_cell_volume   62.18
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.24  0.0  0.34  1.0
  Ru  Ru2  1  0.43  0.38  0.61  1.0
  Ru  Ru3  1  0.06  0.38  0.07  1.0

data_LiHgRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.68
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHgRu2
_chemical_formula_sum   'Li1 Hg1 Ru2'
_cell_volume   62.18
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.76  0.66  0.0  1.0
  Ru  Ru2  1  0.57  0.39  0.62  1.0
  Ru  Ru3  1  0.94  0.93  0.62  1.0

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