data_Ru2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   8.64
_cell_angle_alpha   96.36
_cell_angle_beta   96.36
_cell_angle_gamma   36.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ru2Br
_chemical_formula_sum   'Ru4 Br2'
_cell_volume   113.25
_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
  Ru  Ru2  1  0.74  0.0  0.54  1.0
  Ru  Ru3  1  0.28  0.0  0.52  1.0
  Ru  Ru4  1  0.65  0.0  0.07  1.0
  Ru  Ru5  1  0.19  0.0  0.04  1.0
  Br  Br0  1  0.11  0.0  0.59  1.0
  Br  Br1  1  0.82  0.0  0.99  1.0

data_Ru2Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.95
_cell_length_b   4.71
_cell_length_c   8.64
_cell_angle_alpha   96.36
_cell_angle_beta   90.0
_cell_angle_gamma   108.28
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ru2Br
_chemical_formula_sum   'Ru4 Br2'
_cell_volume   113.25
_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
  Ru  Ru0  2  0.0  0.23  0.25  1.0
  Ru  Ru1  2  0.0  0.31  0.73  1.0
  Br  Br2  2  0.0  0.15  0.8  1.0

Ru Ru Ru Ru Br Br
Ru Ru Ru Ru Br Br 0 4 + o o 1 4 o o o 2 5 o o - 3 5 - o - 