data_Nb7BP9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   12.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb7BP9
_chemical_formula_sum   'Nb7 B1 P9'
_cell_volume   295.94
_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  0.44  0.44  0.19  1.0
  Nb  Nb2  1  0.44  0.0  0.77  1.0
  Nb  Nb3  1  0.0  0.44  0.77  1.0
  Nb  Nb4  1  0.44  0.0  0.62  1.0
  Nb  Nb5  1  0.0  0.44  0.62  1.0
  Nb  Nb6  1  0.44  0.44  0.25  1.0
  Nb  Nb7  1  0.44  0.44  0.13  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  P  P8  1  0.0  0.44  0.19  1.0
  P  P9  1  0.44  0.0  0.19  1.0
  P  P10  1  0.0  0.0  0.07  1.0
  P  P11  1  0.0  0.0  0.32  1.0
  P  P12  1  0.0  0.44  0.18  1.0
  P  P13  1  0.44  0.0  0.18  1.0
  P  P14  1  0.0  0.44  0.2  1.0
  P  P15  1  0.44  0.0  0.2  1.0
  P  P16  1  0.44  0.44  0.0  1.0

data_Nb7BP9
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   12.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb7BP9
_chemical_formula_sum   'Nb14 B2 P18'
_cell_volume   591.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.22  0.22  0.62  1.0
  Nb  Nb1  4  0.22  0.22  0.77  1.0
  Nb  Nb2  2  0.44  0.0  0.13  1.0
  Nb  Nb3  2  0.44  0.0  0.19  1.0
  Nb  Nb4  2  0.44  0.0  0.25  1.0
  B  B5  2  0.0  0.0  0.0  1.0
  P  P6  4  0.22  0.22  0.18  1.0
  P  P7  4  0.22  0.22  0.19  1.0
  P  P8  4  0.22  0.22  0.2  1.0
  P  P9  2  0.0  0.0  0.07  1.0
  P  P10  2  0.0  0.0  0.32  1.0
  P  P11  2  0.44  0.0  0.0  1.0

Nb Nb Nb Nb Nb Nb Nb B P P P P P P P P P
(Nb)4Nb3P8BP crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two boron phosphide molecules, four Nb clusters, and two Nb3P8 clusters. In each Nb cluster, there are two inequivalent Nb sites. In the first Nb site, Nb(2) is bonded in a distorted single-bond geometry to one Nb(3) atom. The Nb(2)-Nb(3) bond length is 1.83 Å. In the second Nb site, Nb(3) is bonded in a distorted single-bond geometry to one Nb(2) atom. In each Nb3P8 cluster, there are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a linear geometry to one Nb(4) and one Nb(5) atom. The Nb(1)-Nb(4) bond length is 0.74 Å. The Nb(1)-Nb(5) bond length is 0.74 Å. In the second Nb site, Nb(4) is bonded in a single-bond geometry to one Nb(1) and one P(3) atom. The Nb(4)-P(3) bond length is 3.18 Å. In the third Nb site, Nb(5) is bonded in a distorted linear geometry to one Nb(1) and one P(6) atom. The Nb(5)-P(6) bond length is 1.65 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded in a linear geometry to one P(4) and one P(5) atom. The P(1)-P(4) bond length is 0.13 Å. The P(1)-P(5) bond length is 0.13 Å. In the second P site, P(3) is bonded in a 3-coordinate geometry to one Nb(4) and two equivalent P(5) atoms. Both P(3)-P(5) bond lengths are 2.60 Å. In the third P site, P(4) is bonded in a single-bond geometry to one P(1) atom. In the fourth P site, P(5) is bonded in a single-bond geometry to one P(1) and one P(3) atom. In the fifth P site, P(6) is bonded in a single-bond geometry to one Nb(5) atom.