data_BaNb2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   3.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2P
_chemical_formula_sum   'Ba1 Nb2 P1'
_cell_volume   83.61
_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  0.11  0.0  0.0  1.0
  Nb  Nb1  1  0.55  0.77  0.51  1.0
  Nb  Nb2  1  0.55  0.23  0.51  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_BaNb2P
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.44
_cell_length_b   3.02
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   110.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaNb2P
_chemical_formula_sum   'Ba1 Nb2 P1'
_cell_volume   83.61
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.11  0.0  0.0  1.0
  Nb  Nb1  1  0.55  0.5  0.23  1.0
  Nb  Nb2  1  0.55  0.5  0.77  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ba Nb Nb P
BaNb2P crystallizes in the triclinic P1 space group. Ba(1) is bonded in a single-bond geometry to two equivalent Nb(1), two equivalent Nb(2), and one P(1) atom. There is one shorter (3.43 Å) and one longer (3.46 Å) Ba(1)-Nb(1) bond length. There is one shorter (2.75 Å) and one longer (2.78 Å) Ba(1)-Nb(2) bond length. The Ba(1)-P(1) bond length is 0.58 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Nb(1), two equivalent Nb(2), and two equivalent P(1) atoms. Both Nb(1)-Nb(1) bond lengths are 3.02 Å. There is one shorter (2.51 Å) and one longer (2.93 Å) Nb(1)-Nb(2) bond length. There is one shorter (2.75 Å) and one longer (2.78 Å) Nb(1)-P(1) bond length. In the second Nb site, Nb(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and two equivalent Nb(1) atoms. P(1) is bonded in a single-bond geometry to one Ba(1) and two equivalent Nb(1) atoms.