data_As2PdRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   4.03
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2PdRu
_chemical_formula_sum   'As2 Pd1 Ru1'
_cell_volume   64.88
_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
  As  As0  1  0.58  0.0  0.55  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.02  0.55  1.0
  Ru  Ru3  1  0.58  0.02  0.0  1.0

data_As2PdRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.03
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2PdRu
_chemical_formula_sum   'As2 Pd1 Ru1'
_cell_volume   64.88
_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
  As  As0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.58  0.0  0.55  1.0
  Pd  Pd2  1  -0.0  0.02  0.55  1.0
  Ru  Ru3  1  0.58  0.02  0.0  1.0

As As Pd Ru
As As Pd Ru 0 2 + o o 1 3 - o o 