data_Ru3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   4.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ru3Br
_chemical_formula_sum   'Ru6 Br2'
_cell_volume   120.32
_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  0.0  0.67  0.06  1.0
  Ru  Ru3  1  0.48  0.22  0.06  1.0
  Ru  Ru4  1  0.52  0.22  0.06  1.0
  Ru  Ru5  1  0.92  0.39  0.02  1.0
  Ru  Ru6  1  0.44  0.83  0.02  1.0
  Ru  Ru7  1  0.39  0.83  0.02  1.0
  Br  Br0  1  0.0  0.37  0.02  1.0
  Br  Br1  1  0.92  0.68  0.06  1.0

data_Ru3Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.08
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ru3Br
_chemical_formula_sum   'Ru6 Br2'
_cell_volume   120.32
_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  0.02  0.02  0.19  1.0
  Ru  Ru1  2  0.02  0.06  0.19  1.0
  Ru  Ru2  2  0.02  0.54  0.64  1.0
  Br  Br3  2  0.02  0.46  0.66  1.0

Ru Ru Ru Ru Ru Ru Br Br
Ru Ru Ru Ru Ru Ru Br Br 0 7 - o o 1 2 o o o 3 6 + o o 4 5 o o o 