data_NbRuBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRuBr4
_chemical_formula_sum   'Nb1 Ru1 Br4'
_cell_volume   155.52
_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
  Nb  Nb4  1  0.0  0.0  0.0  1.0
  Ru  Ru5  1  0.13  0.13  0.13  1.0
  Br  Br0  1  0.2  0.2  0.33  1.0
  Br  Br1  1  0.2  0.33  0.2  1.0
  Br  Br2  1  0.33  0.2  0.2  1.0
  Br  Br3  1  0.33  0.33  0.33  1.0

data_NbRuBr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   14.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbRuBr4
_chemical_formula_sum   'Nb3 Ru3 Br12'
_cell_volume   466.55
_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+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
  Nb  Nb0  3  0.0  0.0  0.0  1.0
  Ru  Ru1  3  0.0  0.0  0.87  1.0
  Br  Br2  9  0.04  0.09  0.75  1.0
  Br  Br3  3  0.0  0.0  0.67  1.0

Nb Ru Br Br Br Br
NbRuBr4 crystallizes in the trigonal R3m space group. Nb(1) is bonded in a distorted single-bond geometry to one Ru(1), three equivalent Br(1), and three equivalent Br(2) atoms. The Nb(1)-Ru(1) bond length is 1.98 Å. All Nb(1)-Br(1) bond lengths are 3.29 Å. All Nb(1)-Br(2) bond lengths are 3.48 Å. Ru(1) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1) and three equivalent Br(1) atoms. All Ru(1)-Br(1) bond lengths are 1.72 Å. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Br(1) atoms. All Br(2)-Br(1) bond lengths are 1.37 Å. In the second Br site, Br(1) is bonded in a 5-coordinate geometry to one Nb(1), one Ru(1), one Br(2), and two equivalent Br(1) atoms. Both Br(1)-Br(1) bond lengths are 0.79 Å.