data_Y2HgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   4.45
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HgRu
_chemical_formula_sum   'Y2 Hg1 Ru1'
_cell_volume   97.61
_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
  Y  Y2  1  0.8  0.23  0.66  1.0
  Y  Y3  1  0.0  0.0  0.72  1.0
  Hg  Hg0  1  0.8  0.23  0.78  1.0
  Ru  Ru1  1  0.0  0.0  0.04  1.0

data_Y2HgRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.45
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HgRu
_chemical_formula_sum   'Y2 Hg1 Ru1'
_cell_volume   97.61
_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
  Y  Y0  1  0.0  0.0  0.72  1.0
  Y  Y1  1  0.8  0.23  0.66  1.0
  Hg  Hg2  1  0.8  0.23  0.78  1.0
  Ru  Ru3  1  0.0  0.0  0.04  1.0

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