data_BaP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaP3
_chemical_formula_sum   'Ba2 P6'
_cell_volume   219.18
_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
  Ba  Ba0  1  0.14  0.81  0.82  1.0
  Ba  Ba1  1  0.0  0.62  0.61  1.0
  P  P2  1  0.05  0.8  0.82  1.0
  P  P3  1  0.95  0.8  0.82  1.0
  P  P4  1  0.0  0.26  0.82  1.0
  P  P5  1  0.09  0.63  0.61  1.0
  P  P6  1  0.18  0.63  0.61  1.0
  P  P7  1  0.14  0.17  0.61  1.0

data_BaP3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaP3
_chemical_formula_sum   'Ba2 P6'
_cell_volume   219.18
_cell_formula_units_Z   2
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  2  0.07  0.59  0.61  1.0
  P  P1  2  0.02  0.41  0.39  1.0
  P  P2  2  0.07  0.96  0.39  1.0
  P  P3  2  0.12  0.41  0.39  1.0

Ba Ba P P P P P P
Ba Ba P P P P P P 0 2 o o o 1 5 o o o 2 3 - o o 4 7 o o o 5 6 o o o 
BaP2P crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one diphosphorus molecule and two BaP2 clusters. In each BaP2 cluster, Ba(1) is bonded in a single-bond geometry to one P(1) atom. The Ba(1)-P(1) bond length is 0.55 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to one Ba(1) and one P(2) atom. The P(1)-P(2) bond length is 0.59 Å. In the second P site, P(2) is bonded in a distorted single-bond geometry to one P(1) atom.