data_Ba2YRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   5.07
_cell_angle_alpha   92.5
_cell_angle_beta   92.5
_cell_angle_gamma   91.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YRu
_chemical_formula_sum   'Ba2 Y1 Ru1'
_cell_volume   121.98
_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  0.56  0.75  0.53  1.0
  Ba  Ba1  1  0.56  0.25  0.53  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.44  0.0  0.0  1.0

data_Ba2YRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   92.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2YRu
_chemical_formula_sum   'Ba2 Y1 Ru1'
_cell_volume   122.13
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.56  0.25  0.53  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.44  0.0  0.0  1.0

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