data_NbB2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   3.95
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbB2Ru
_chemical_formula_sum   'Nb1 B2 Ru1'
_cell_volume   43.6
_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  0.0  0.0  0.0  1.0
  B  B0  1  0.4  0.4  0.4  1.0
  B  B1  1  0.19  0.19  0.19  1.0
  Ru  Ru3  1  0.79  0.79  0.79  1.0

data_NbB2Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbB2Ru
_chemical_formula_sum   'Nb3 B6 Ru3'
_cell_volume   130.8
_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
  B  B1  3  0.0  0.0  0.6  1.0
  B  B2  3  0.0  0.0  0.81  1.0
  Ru  Ru3  3  0.0  0.0  0.21  1.0

Nb B B Ru
Nb B B Ru 0 3 - - - 0 3 - o - 0 3 o - - 0 3 - - o 0 1 - o o 0 1 o - o 0 1 o o - 0 2 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 - - o 2 3 - o - 2 3 o - - 
NbRuB2 crystallizes in the trigonal R3m space group. Nb(1) is bonded in a distorted linear geometry to one Ru(1), one B(2), and three equivalent B(1) atoms. The Nb(1)-Ru(1) bond length is 2.00 Å. The Nb(1)-B(2) bond length is 1.84 Å. All Nb(1)-B(1) bond lengths are 2.36 Å. Ru(1) is bonded in a distorted single-bond geometry to one Nb(1) and three equivalent B(1) atoms. All Ru(1)-B(1) bond lengths are 2.36 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded to three equivalent Nb(1), three equivalent Ru(1), and one B(2) atom to form distorted edge-sharing BNb3BRu3 hexagonal pyramids. The B(1)-B(2) bond length is 2.00 Å. In the second B site, B(2) is bonded in a distorted single-bond geometry to one Nb(1) and one B(1) atom.