data_Ba2NbP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   9.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NbP
_chemical_formula_sum   'Ba2 Nb1 P1'
_cell_volume   125.39
_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
  Ba  Ba0  1  0.79  0.79  0.89  1.0
  Ba  Ba1  1  0.0  0.0  0.21  1.0
  Nb  Nb2  1  0.79  0.79  0.78  1.0
  P  P3  1  0.0  0.0  0.46  1.0

data_Ba2NbP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   9.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2NbP
_chemical_formula_sum   'Ba4 Nb2 P2'
_cell_volume   250.77
_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
  Ba  Ba0  2  0.0  0.0  0.21  1.0
  Ba  Ba1  2  0.29  0.5  0.89  1.0
  Nb  Nb2  2  0.29  0.5  0.78  1.0
  P  P3  2  0.0  0.0  0.46  1.0

Ba Ba Nb P
Ba2NbP crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ba2NbP clusters. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Nb(1) atom. The Ba(1)-Nb(1) bond length is 1.08 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one P(1) atom. The Ba(2)-P(1) bond length is 2.40 Å. Nb(1) is bonded in a single-bond geometry to one Ba(1) and one P(1) atom. The Nb(1)-P(1) bond length is 3.27 Å. P(1) is bonded in a distorted single-bond geometry to one Ba(2) and one Nb(1) atom.