data_ReRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   2.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReRu2Br
_chemical_formula_sum   'Re1 Ru2 Br1'
_cell_volume   61.58
_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  0.92  0.0  0.0  1.0
  Ru  Ru2  1  0.46  0.16  0.43  1.0
  Ru  Ru3  1  0.46  0.84  0.43  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ReRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   103.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReRu2Br
_chemical_formula_sum   'Re1 Ru2 Br1'
_cell_volume   61.58
_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  0.92  0.0  1.0
  Ru  Ru1  1  0.43  0.46  0.16  1.0
  Ru  Ru2  1  0.43  0.46  0.84  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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