data_ZrHgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgRu
_chemical_formula_sum   'Zr1 Hg1 Ru1'
_cell_volume   61.48
_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
  Zr  Zr2  1  0.0  0.0  0.96  1.0
  Hg  Hg0  1  0.68  0.97  0.08  1.0
  Ru  Ru1  1  0.0  0.94  0.25  1.0

data_ZrHgRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgRu
_chemical_formula_sum   'Zr1 Hg1 Ru1'
_cell_volume   61.48
_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
  Zr  Zr0  1  0.0  0.0  0.96  1.0
  Hg  Hg1  1  0.68  0.97  0.08  1.0
  Ru  Ru2  1  0.0  0.94  0.25  1.0

Zr Hg Ru
Zr Hg Ru 0 1 - - + 0 2 o - + 1 2 + o o 