data_Nb2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2P
_chemical_formula_sum   'Nb4 P2'
_cell_volume   94.36
_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  0.0  0.0  0.66  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.26  0.31  0.33  1.0
  Nb  Nb3  1  0.0  0.61  0.99  1.0
  P  P4  1  0.26  0.31  0.99  1.0
  P  P5  1  0.0  0.61  0.33  1.0

data_Nb2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2P
_chemical_formula_sum   'Nb4 P2'
_cell_volume   94.36
_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  -0.0  0.61  0.99  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.0  0.0  0.66  1.0
  Nb  Nb3  1  0.26  0.31  0.33  1.0
  P  P4  1  -0.0  0.61  0.33  1.0
  P  P5  1  0.26  0.31  0.99  1.0

Nb Nb Nb Nb P P
PNb2 crystallizes in the triclinic P1 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to one Nb(2), one Nb(3), one P(1), and one P(2) atom. The Nb(1)-Nb(2) bond length is 1.82 Å. The Nb(1)-Nb(3) bond length is 2.18 Å. The Nb(1)-P(1) bond length is 2.18 Å. The Nb(1)-P(2) bond length is 2.47 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Nb(1), one Nb(4), and one P(1) atom. The Nb(2)-Nb(4) bond length is 1.75 Å. The Nb(2)-P(1) bond length is 1.30 Å. In the third Nb site, Nb(3) is bonded in a 2-coordinate geometry to one Nb(1), one P(1), and one P(2) atom. The Nb(3)-P(1) bond length is 1.82 Å. The Nb(3)-P(2) bond length is 2.24 Å. In the fourth Nb site, Nb(4) is bonded in a 4-coordinate geometry to one Nb(2), one P(2), and two equivalent P(1) atoms. The Nb(4)-P(2) bond length is 1.82 Å. There is one shorter (2.24 Å) and one longer (2.90 Å) Nb(4)-P(1) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 1-coordinate geometry to one Nb(1), one Nb(2), one Nb(3), and two equivalent Nb(4) atoms. In the second P site, P(2) is bonded in a 1-coordinate geometry to one Nb(1), one Nb(3), and one Nb(4) atom.