data_P2PbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2PbBr
_chemical_formula_sum   'P2 Pb1 Br1'
_cell_volume   88.98
_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
  P  P1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.32  0.32  0.32  1.0
  Pb  Pb3  1  0.77  0.77  0.77  1.0
  Br  Br0  1  0.54  0.54  0.54  1.0

data_P2PbBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   12.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   P2PbBr
_chemical_formula_sum   'P6 Pb3 Br3'
_cell_volume   266.95
_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
  P  P0  3  0.0  0.0  0.0  1.0
  P  P1  3  0.0  0.0  0.68  1.0
  Pb  Pb2  3  0.0  0.0  0.23  1.0
  Br  Br3  3  0.0  0.0  0.46  1.0

P P Pb Br
P P Pb Br 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 3 - - o 0 3 - o - 0 3 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
PbP2Br crystallizes in the trigonal R3m space group. Pb(1) is bonded in a 5-coordinate geometry to one P(1) and four equivalent Br(1) atoms. The Pb(1)-P(1) bond length is 2.80 Å. There is one shorter (2.80 Å) and three longer (3.17 Å) Pb(1)-Br(1) bond lengths. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 1-coordinate geometry to one Pb(1) atom. In the second P site, P(2) is bonded in a single-bond geometry to one Br(1) atom. The P(2)-Br(1) bond length is 2.80 Å. Br(1) is bonded in a 5-coordinate geometry to four equivalent Pb(1) and one P(2) atom.