data_BaReRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   2.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReRu2
_chemical_formula_sum   'Ba1 Re1 Ru2'
_cell_volume   74.7
_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  0.0  0.0  1.0
  Re  Re1  1  0.43  0.0  0.0  1.0
  Ru  Ru2  1  0.72  0.18  0.49  1.0
  Ru  Ru3  1  0.72  0.82  0.49  1.0

data_BaReRu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.01
_cell_length_b   2.99
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   93.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaReRu2
_chemical_formula_sum   'Ba1 Re1 Ru2'
_cell_volume   74.7
_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  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.43  0.0  0.0  1.0
  Ru  Ru2  1  0.72  0.5  0.18  1.0
  Ru  Ru3  1  0.72  0.5  0.82  1.0

Ba Re Ru Ru
Ba Re Ru Ru 0 3 - - - 0 3 - - o 0 2 - o - 0 2 - o o 0 1 o o o 1 3 o - - 1 3 o - o 1 2 o o - 1 2 o o o 2 3 o - o 