data_P3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P3Cl
_chemical_formula_sum   'P6 Cl2'
_cell_volume   133.22
_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
  P  P2  1  0.28  0.0  0.55  1.0
  P  P3  1  0.83  0.0  0.55  1.0
  P  P4  1  0.55  0.28  0.0  1.0
  P  P5  1  0.55  0.83  0.0  1.0
  P  P6  1  0.0  0.55  0.83  1.0
  P  P7  1  0.0  0.55  0.28  1.0
  Cl  Cl0  1  0.55  0.55  0.55  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_P3Cl
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   P3Cl
_chemical_formula_sum   'P18 Cl6'
_cell_volume   399.66
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  P  P0  9  0.0  0.72  0.28  1.0
  P  P1  9  0.04  0.24  0.79  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0
  Cl  Cl3  3  0.0  0.0  0.55  1.0

P P P P P P Cl Cl
P P P P P P Cl Cl 0 5 o - o 0 4 o - o 0 7 o o o 0 7 o o + 0 1 - o o 0 1 o o o 0 3 o - + 0 6 o - o 0 6 o o o 0 2 o o + 1 3 o - + 1 6 o - o 1 6 o o o 1 2 o o + 1 5 + - o 1 4 + - o 1 7 + o o 1 7 + o + 2 7 o o o 2 7 + o o 2 3 o - o 2 3 o o o 2 4 + o - 2 6 o o - 2 6 o o o 2 5 + o o 3 7 o + o 3 7 + + o 3 4 + o - 3 6 o o - 3 6 o o o 3 5 + o o 4 6 - o o 4 6 o o o 4 7 o o + 4 7 o + + 4 5 o o o 4 5 o o + 5 6 - o o 5 6 o o o 5 7 o o o 5 7 o + o 
P3Cl is Brookite-like structured and crystallizes in the trigonal R3 space group. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one P(2), one Cl(1), and one Cl(2) atom. The P(1)-P(2) bond length is 2.28 Å. The P(1)-Cl(1) bond length is 2.68 Å. The P(1)-Cl(2) bond length is 2.68 Å. In the second P site, P(2) is bonded in a 3-coordinate geometry to one P(1), one Cl(1), and one Cl(2) atom. The P(2)-Cl(1) bond length is 2.68 Å. The P(2)-Cl(2) bond length is 2.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted hexagonal planar geometry to three equivalent P(1) and three equivalent P(2) atoms. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to three equivalent P(1) and three equivalent P(2) atoms.