data_NbRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   7.72
_cell_angle_alpha   106.86
_cell_angle_beta   106.86
_cell_angle_gamma   46.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRuBr2
_chemical_formula_sum   'Nb1 Ru1 Br2'
_cell_volume   97.15
_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  Nb2  1  0.28  0.0  0.07  1.0
  Ru  Ru3  1  0.48  0.0  0.12  1.0
  Br  Br0  1  0.8  0.0  0.73  1.0
  Br  Br1  1  0.62  0.0  0.07  1.0

data_NbRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.29
_cell_length_c   7.67
_cell_angle_alpha   74.52
_cell_angle_beta   77.35
_cell_angle_gamma   66.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRuBr2
_chemical_formula_sum   'Nb1 Ru1 Br2'
_cell_volume   97.15
_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  Nb0  1  0.0  0.21  0.07  1.0
  Ru  Ru1  1  0.0  0.36  0.12  1.0
  Br  Br2  1  0.0  0.06  0.73  1.0
  Br  Br3  1  0.0  0.55  0.07  1.0

Nb Ru Br Br
NbRuBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NbRuBr2 cluster. Nb(1) is bonded in a distorted single-bond geometry to one Ru(1) and one Br(1) atom. The Nb(1)-Ru(1) bond length is 0.85 Å. The Nb(1)-Br(1) bond length is 2.82 Å. Ru(1) is bonded in a bent 120 degrees geometry to one Nb(1) and one Br(2) atom. The Ru(1)-Br(2) bond length is 0.78 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Nb(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Ru(1) atom.