data_ReBRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   3.68
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReBRu2
_chemical_formula_sum   'Re1 B1 Ru2'
_cell_volume   51.18
_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
  Re  Re1  1  0.0  0.0  0.51  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.38  0.84  0.85  1.0
  Ru  Ru3  1  0.38  0.84  0.18  1.0

data_ReBRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   3.68
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReBRu2
_chemical_formula_sum   'Re1 B1 Ru2'
_cell_volume   51.18
_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
  Re  Re0  1  0.0  0.0  0.51  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.38  0.84  0.18  1.0
  Ru  Ru3  1  0.38  0.84  0.85  1.0

Re B Ru Ru
Re B Ru Ru 0 3 - - o 0 3 o - o 0 2 - - o 0 2 o - o 0 1 o o o 0 1 o o + 1 2 o - - 1 3 o - o 2 3 o o + 