data_BaRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRu
_chemical_formula_sum   'Ba2 Ru2'
_cell_volume   124.42
_cell_formula_units_Z   2
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  0.31  0.37  0.16  1.0
  Ba  Ba1  1  0.31  0.63  0.67  1.0
  Ru  Ru2  1  0.31  0.37  0.29  1.0
  Ru  Ru3  1  0.31  0.63  0.54  1.0

data_BaRu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.68
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaRu
_chemical_formula_sum   'Ba2 Ru2'
_cell_volume   124.42
_cell_formula_units_Z   2
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  0.0  0.37  0.75  1.0
  Ru  Ru1  2  0.0  0.37  0.88  1.0

Ba Ba Ru Ru