data_Nb3P5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74
_cell_length_b   7.74
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3P5
_chemical_formula_sum   'Nb6 P10'
_cell_volume   254.95
_cell_formula_units_Z   2
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  0.55  0.51  0.68  1.0
  Nb  Nb1  1  0.58  0.19  0.23  1.0
  Nb  Nb2  1  0.42  0.19  0.68  1.0
  Nb  Nb3  1  0.9  0.0  0.68  1.0
  Nb  Nb4  1  0.84  0.0  0.23  1.0
  Nb  Nb5  1  0.45  0.51  0.23  1.0
  P  P6  1  0.87  0.24  0.45  1.0
  P  P7  1  0.0  0.47  0.0  1.0
  P  P8  1  0.0  0.47  0.45  1.0
  P  P9  1  0.87  0.24  0.0  1.0
  P  P10  1  0.15  0.93  0.68  1.0
  P  P11  1  0.98  0.78  0.23  1.0
  P  P12  1  0.02  0.78  0.68  1.0
  P  P13  1  0.69  0.0  0.68  1.0
  P  P14  1  0.05  0.0  0.23  1.0
  P  P15  1  0.85  0.93  0.23  1.0

data_Nb3P5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.91
_cell_length_b   7.74
_cell_length_c   7.74
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3P5
_chemical_formula_sum   'Nb6 P10'
_cell_volume   254.95
_cell_formula_units_Z   2
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  0.23  0.45  0.51  1.0
  Nb  Nb1  1  0.23  0.58  0.19  1.0
  Nb  Nb2  1  0.23  0.84  0.0  1.0
  Nb  Nb3  1  0.68  0.42  0.19  1.0
  Nb  Nb4  1  0.68  0.55  0.51  1.0
  Nb  Nb5  1  0.68  0.9  0.0  1.0
  P  P6  1  0.0  0.87  0.24  1.0
  P  P7  1  0.0  -0.0  0.47  1.0
  P  P8  1  0.23  0.05  0.0  1.0
  P  P9  1  0.23  0.85  0.93  1.0
  P  P10  1  0.23  0.98  0.78  1.0
  P  P11  1  0.45  -0.0  0.47  1.0
  P  P12  1  0.45  0.87  0.24  1.0
  P  P13  1  0.68  0.02  0.78  1.0
  P  P14  1  0.68  0.15  0.93  1.0
  P  P15  1  0.68  0.69  0.0  1.0

Nb Nb Nb Nb Nb Nb P P P P P P P P P P
Nb3P5 crystallizes in the triclinic P1 space group. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Nb(3), two equivalent Nb(6), one P(7), and one P(8) atom. The Nb(1)-Nb(3) bond length is 2.14 Å. There is one shorter (2.36 Å) and one longer (2.79 Å) Nb(1)-Nb(6) bond length. The Nb(1)-P(7) bond length is 3.19 Å. The Nb(1)-P(8) bond length is 3.36 Å. In the second Nb site, Nb(2) is bonded in a 2-coordinate geometry to one Nb(6), one P(1), and one P(4) atom. The Nb(2)-Nb(6) bond length is 3.08 Å. The Nb(2)-P(1) bond length is 2.41 Å. The Nb(2)-P(4) bond length is 2.41 Å. In the third Nb site, Nb(3) is bonded in a distorted single-bond geometry to one Nb(1) and one P(5) atom. The Nb(3)-P(5) bond length is 2.06 Å. In the fourth Nb site, Nb(4) is bonded in a distorted single-bond geometry to one P(1), one P(5), and one P(8) atom. The Nb(4)-P(1) bond length is 2.24 Å. The Nb(4)-P(5) bond length is 2.27 Å. The Nb(4)-P(8) bond length is 1.60 Å. In the fifth Nb site, Nb(5) is bonded in a single-bond geometry to one P(1), one P(10), one P(4), and one P(9) atom. The Nb(5)-P(1) bond length is 2.05 Å. The Nb(5)-P(10) bond length is 0.55 Å. The Nb(5)-P(4) bond length is 2.05 Å. The Nb(5)-P(9) bond length is 1.60 Å. In the sixth Nb site, Nb(6) is bonded in a 4-coordinate geometry to one Nb(2), two equivalent Nb(1), and one P(10) atom. The Nb(6)-P(10) bond length is 3.16 Å. There are ten inequivalent P sites. In the first P site, P(1) is bonded in a 6-coordinate geometry to one Nb(2), one Nb(4), one Nb(5), one P(3), one P(4), and one P(8) atom. The P(1)-P(3) bond length is 1.58 Å. The P(1)-P(4) bond length is 2.23 Å. The P(1)-P(8) bond length is 1.99 Å. In the second P site, P(2) is bonded in a 1-coordinate geometry to one P(4) atom. The P(2)-P(4) bond length is 1.58 Å. In the third P site, P(3) is bonded in a 1-coordinate geometry to one P(1) atom. In the fourth P site, P(4) is bonded in a 3-coordinate geometry to one Nb(2), one Nb(5), one P(1), and one P(2) atom. In the fifth P site, P(5) is bonded in a 3-coordinate geometry to one Nb(3), one Nb(4), and one P(7) atom. The P(5)-P(7) bond length is 1.12 Å. In the sixth P site, P(6) is bonded in a 1-coordinate geometry to one P(9) atom. The P(6)-P(9) bond length is 1.54 Å. In the seventh P site, P(7) is bonded in a 1-coordinate geometry to one Nb(1) and one P(5) atom. In the eighth P site, P(8) is bonded in a single-bond geometry to one Nb(1), one Nb(4), and one P(1) atom. In the ninth P site, P(9) is bonded in a 3-coordinate geometry to one Nb(5), one P(10), and one P(6) atom. The P(9)-P(10) bond length is 1.38 Å. In the tenth P site, P(10) is bonded in a single-bond geometry to one Nb(5), one Nb(6), and one P(9) atom.