data_Nb4BP6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4BP6
_chemical_formula_sum   'Nb4 B1 P6'
_cell_volume   185.17
_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  0.43  0.0  0.91  1.0
  Nb  Nb2  1  0.0  0.43  0.91  1.0
  Nb  Nb3  1  0.43  0.43  0.26  1.0
  Nb  Nb4  1  0.43  0.43  0.57  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  P  P5  1  0.43  0.43  0.0  1.0
  P  P6  1  0.43  0.0  0.29  1.0
  P  P7  1  0.0  0.43  0.29  1.0
  P  P8  1  0.43  0.0  0.53  1.0
  P  P9  1  0.0  0.43  0.53  1.0
  P  P10  1  0.0  0.0  0.91  1.0

data_Nb4BP6
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb4BP6
_chemical_formula_sum   'Nb8 B2 P12'
_cell_volume   370.35
_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  0.91  1.0
  Nb  Nb1  2  0.43  0.0  0.26  1.0
  Nb  Nb2  2  0.43  0.0  0.57  1.0
  B  B3  2  0.0  0.0  0.0  1.0
  P  P4  4  0.22  0.22  0.29  1.0
  P  P5  4  0.22  0.22  0.53  1.0
  P  P6  2  0.0  0.0  0.91  1.0
  P  P7  2  0.43  0.0  0.0  1.0

Nb Nb Nb Nb B P P P P P P
Nb Nb Nb Nb B P P P P P P 0 4 o o + 0 10 o o o 0 5 o o + 1 4 o o + 1 10 o o o 1 5 o o + 2 7 o o o 2 6 o o o 2 5 o o o 2 3 o o o 3 9 o o o 3 8 o o o 4 10 o o - 6 8 o o o 7 9 o o o 
Nb4BP6 crystallizes in the monoclinic Cm space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to one P(2), one P(3), one P(4), and two equivalent P(1) atoms. The Nb(1)-P(2) bond length is 2.97 Å. The Nb(1)-P(3) bond length is 2.97 Å. The Nb(1)-P(4) bond length is 2.10 Å. There is one shorter (2.21 Å) and one longer (2.84 Å) Nb(1)-P(1) bond length. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to one P(1) and four equivalent P(2) atoms. The Nb(2)-P(1) bond length is 2.00 Å. There are two shorter (2.12 Å) and two longer (2.78 Å) Nb(2)-P(2) bond lengths. In the third Nb site, Nb(3) is bonded in a 2-coordinate geometry to four equivalent P(3) atoms. There are two shorter (2.12 Å) and two longer (2.78 Å) Nb(3)-P(3) bond lengths. B(1) is bonded in a single-bond geometry to one P(4) atom. The B(1)-P(4) bond length is 0.68 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 5-coordinate geometry to one Nb(2) and four equivalent Nb(1) atoms. In the second P site, P(2) is bonded in a 4-coordinate geometry to one Nb(1), two equivalent Nb(2), and one P(3) atom. The P(2)-P(3) bond length is 1.89 Å. In the third P site, P(3) is bonded in a distorted square co-planar geometry to one Nb(1), two equivalent Nb(3), and one P(2) atom. In the fourth P site, P(4) is bonded in a single-bond geometry to two equivalent Nb(1) and one B(1) atom.