data_Nb2BSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BSb
_chemical_formula_sum   'Nb2 B1 Sb1'
_cell_volume   65.33
_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  Nb1  1  0.6  0.6  0.6  1.0
  Nb  Nb2  1  0.8  0.8  0.8  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.2  0.2  0.2  1.0

data_Nb2BSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb2BSb
_chemical_formula_sum   'Nb6 B3 Sb3'
_cell_volume   196.0
_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  0.2  1.0
  Nb  Nb1  3  0.0  0.0  0.4  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  Sb  Sb3  3  0.0  0.0  0.8  1.0

Nb Nb B Sb
Nb2BSb crystallizes in the trigonal R3m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to one Nb(2), three equivalent B(1), and three equivalent Sb(1) atoms. The Nb(1)-Nb(2) bond length is 2.18 Å. All Nb(1)-B(1) bond lengths are 2.72 Å. All Nb(1)-Sb(1) bond lengths are 2.72 Å. In the second Nb site, Nb(2) is bonded in a 1-coordinate geometry to one Nb(1), four equivalent B(1), and three equivalent Sb(1) atoms. There is one shorter (2.27 Å) and three longer (2.97 Å) Nb(2)-B(1) bond lengths. All Nb(2)-Sb(1) bond lengths are 2.72 Å. B(1) is bonded in a 8-coordinate geometry to three equivalent Nb(1), four equivalent Nb(2), and one Sb(1) atom. The B(1)-Sb(1) bond length is 2.18 Å. Sb(1) is bonded to three equivalent Nb(1), three equivalent Nb(2), and one B(1) atom to form distorted edge-sharing SbNb6B hexagonal pyramids.