data_BaBP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBP2
_chemical_formula_sum   'Ba1 B1 P2'
_cell_volume   84.0
_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  Ba1  1  0.21  0.21  0.21  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  P  P2  1  0.48  0.48  0.48  1.0
  P  P3  1  0.74  0.74  0.74  1.0

data_BaBP2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaBP2
_chemical_formula_sum   'Ba3 B3 P6'
_cell_volume   251.99
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.79  1.0
  B  B1  3  0.0  0.0  -0.0  1.0
  P  P2  3  0.0  0.0  0.26  1.0
  P  P3  3  0.0  0.0  0.52  1.0

Ba B P P
BaBP2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent B(1), three equivalent P(2), and four equivalent P(1) atoms. There is one shorter (2.58 Å) and three longer (3.18 Å) Ba(1)-B(1) bond lengths. All Ba(1)-P(2) bond lengths are 3.32 Å. There are three shorter (2.97 Å) and one longer (3.15 Å) Ba(1)-P(1) bond length. B(1) is bonded to four equivalent Ba(1) atoms to form distorted BBa4 tetrahedra that share corners with four equivalent P(1)Ba4 tetrahedra, corners with twelve equivalent B(1)Ba4 tetrahedra, and edges with six equivalent P(1)Ba4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to four equivalent Ba(1) atoms to form PBa4 tetrahedra that share corners with four equivalent B(1)Ba4 tetrahedra, corners with twelve equivalent P(1)Ba4 tetrahedra, and edges with six equivalent B(1)Ba4 tetrahedra. In the second P site, P(2) is bonded in a 3-coordinate geometry to three equivalent Ba(1) atoms.