data_BaYRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   4.95
_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   BaYRu2
_chemical_formula_sum   'Ba1 Y1 Ru2'
_cell_volume   89.66
_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
  Ba  Ba0  1  0.0  0.47  0.55  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.77  0.47  0.0  1.0
  Ru  Ru2  1  0.77  0.0  0.55  1.0

data_BaYRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.95
_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   BaYRu2
_chemical_formula_sum   'Ba1 Y1 Ru2'
_cell_volume   89.66
_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
  Ba  Ba0  1  0.0  0.47  0.55  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.77  0.0  0.55  1.0
  Ru  Ru3  1  0.77  0.47  0.0  1.0

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