data_RuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   7.68
_cell_angle_alpha   111.02
_cell_angle_beta   111.02
_cell_angle_gamma   28.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuBr2
_chemical_formula_sum   'Ru2 Br4'
_cell_volume   186.5
_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  Ru4  1  0.36  0.0  0.75  1.0
  Ru  Ru5  1  0.15  0.0  0.39  1.0
  Br  Br0  1  0.07  0.0  0.52  1.0
  Br  Br1  1  0.84  0.0  0.92  1.0
  Br  Br2  1  0.44  0.0  0.61  1.0
  Br  Br3  1  0.68  0.0  0.21  1.0

data_RuBr2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.64
_cell_length_b   7.4
_cell_length_c   7.68
_cell_angle_alpha   111.02
_cell_angle_beta   90.0
_cell_angle_gamma   104.24
_symmetry_Int_Tables_number   2
_chemical_formula_structural   RuBr2
_chemical_formula_sum   'Ru2 Br4'
_cell_volume   186.5
_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  0.4  0.82  1.0
  Br  Br1  2  0.0  0.08  0.35  1.0
  Br  Br2  2  0.0  0.31  0.95  1.0

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