data_BaYRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   3.54
_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   89.79
_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  0.52  0.52  0.0  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.52  0.0  0.77  1.0
  Ru  Ru2  1  0.0  0.52  0.77  1.0

data_BaYRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   3.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaYRu2
_chemical_formula_sum   'Ba2 Y2 Ru4'
_cell_volume   179.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.02  0.5  0.0  1.0
  Y  Y1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  4  0.26  0.26  0.77  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 - 