data_Ru4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ru4Br
_chemical_formula_sum   'Ru4 Br1'
_cell_volume   85.73
_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
  Ru  Ru1  1  0.39  0.61  0.39  1.0
  Ru  Ru2  1  0.39  0.39  0.39  1.0
  Ru  Ru3  1  0.39  0.39  0.61  1.0
  Ru  Ru4  1  0.61  0.39  0.39  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ru4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.86
_cell_length_b   7.86
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ru4Br
_chemical_formula_sum   'Ru12 Br3'
_cell_volume   257.19
_cell_formula_units_Z   3
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.15  0.07  0.46  1.0
  Ru  Ru1  3  0.0  0.0  0.39  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0

Ru Ru Ru Ru Br
Ru Ru Ru Ru Br 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 
Ru4Br is Iron carbide-like structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Ru4Br clusters. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a single-bond geometry to one Ru(2) atom. The Ru(1)-Ru(2) bond length is 1.07 Å. In the second Ru site, Ru(2) is bonded in a tetrahedral geometry to three equivalent Ru(1) and one Br(1) atom. The Ru(2)-Br(1) bond length is 1.87 Å. Br(1) is bonded in a single-bond geometry to one Ru(2) atom.