data_RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuBr
_chemical_formula_sum   'Ru2 Br2'
_cell_volume   71.84
_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  0.95  0.95  0.95  1.0
  Ru  Ru3  1  0.3  0.3  0.3  1.0
  Br  Br0  1  0.65  0.65  0.65  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_RuBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   11.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RuBr
_chemical_formula_sum   'Ru6 Br6'
_cell_volume   215.52
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.05  1.0
  Ru  Ru1  3  0.0  0.0  0.7  1.0
  Br  Br2  3  0.0  0.0  0.35  1.0
  Br  Br3  3  0.0  0.0  1.0  1.0

Ru Ru Br Br
Ru Ru Br Br 0 3 + + + 0 1 + + o 0 1 + o + 0 1 o + + 0 2 + o o 0 2 o + o 0 2 o o + 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o + + 2 3 + o + 2 3 + + o 
RuBr crystallizes in the trigonal R3m space group. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a single-bond geometry to three equivalent Ru(2), one Br(2), and four equivalent Br(1) atoms. All Ru(1)-Ru(2) bond lengths are 2.70 Å. The Ru(1)-Br(2) bond length is 0.58 Å. There are three shorter (2.72 Å) and one longer (3.42 Å) Ru(1)-Br(1) bond length. In the second Ru site, Ru(2) is bonded in a 10-coordinate geometry to three equivalent Ru(1), three equivalent Br(1), and four equivalent Br(2) atoms. All Ru(2)-Br(1) bond lengths are 2.70 Å. There are three shorter (2.72 Å) and one longer (3.42 Å) Ru(2)-Br(2) bond length. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 10-coordinate geometry to three equivalent Ru(2), four equivalent Ru(1), and three equivalent Br(2) atoms. All Br(1)-Br(2) bond lengths are 2.70 Å. In the second Br site, Br(2) is bonded in a single-bond geometry to one Ru(1), four equivalent Ru(2), and three equivalent Br(1) atoms.