data_BaP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   131.76
_cell_angle_beta   131.76
_cell_angle_gamma   70.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaP3
_chemical_formula_sum   'Ba1 P3'
_cell_volume   90.85
_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  0.0  0.0  0.49  1.0
  P  P1  1  0.0  0.25  0.25  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.25  0.0  0.25  1.0

data_BaP3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   125.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaP3
_chemical_formula_sum   'Ba2 P6'
_cell_volume   181.7
_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  0.49  1.0
  P  P1  4  0.38  0.38  1.0  1.0
  P  P2  2  0.0  0.0  0.0  1.0

Ba P P P
BaP3 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 5-coordinate geometry to one P(2) and four equivalent P(1) atoms. The Ba(1)-P(2) bond length is 2.80 Å. There are two shorter (2.48 Å) and two longer (3.39 Å) Ba(1)-P(1) bond lengths. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one P(1), and one P(2) atom. The P(1)-P(1) bond length is 1.58 Å. The P(1)-P(2) bond length is 1.11 Å. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent P(1) atoms.