data_Hf2HgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   4.49
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   104.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2HgRu
_chemical_formula_sum   'Hf2 Hg1 Ru1'
_cell_volume   78.56
_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
  Hf  Hf0  1  0.75  0.24  0.92  1.0
  Hf  Hf1  1  0.98  0.0  0.57  1.0
  Hg  Hg2  1  0.34  0.24  0.48  1.0
  Ru  Ru3  1  0.39  0.0  0.36  1.0

data_Hf2HgRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.49
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   104.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2HgRu
_chemical_formula_sum   'Hf2 Hg1 Ru1'
_cell_volume   78.56
_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
  Hf  Hf0  1  0.75  0.24  0.92  1.0
  Hf  Hf1  1  0.98  0.0  0.57  1.0
  Hg  Hg2  1  0.34  0.24  0.48  1.0
  Ru  Ru3  1  0.39  0.0  0.36  1.0

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