data_PIr4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIr4Br
_chemical_formula_sum   'P1 Ir4 Br1'
_cell_volume   103.88
_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  P5  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.67  0.79  0.67  1.0
  Ir  Ir2  1  0.79  0.67  0.67  1.0
  Ir  Ir3  1  0.79  0.79  0.79  1.0
  Ir  Ir4  1  0.67  0.67  0.79  1.0
  Br  Br0  1  0.6  0.6  0.6  1.0

data_PIr4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   12.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PIr4Br
_chemical_formula_sum   'P3 Ir12 Br3'
_cell_volume   311.65
_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
  Ir  Ir1  9  0.04  0.08  0.29  1.0
  Ir  Ir2  3  0.0  0.0  0.21  1.0
  Br  Br3  3  0.0  0.0  0.4  1.0

P Ir Ir Ir Ir Br
P Ir Ir Ir Ir Br 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - - o 0 4 - o - 0 4 o - - 0 2 - - o 0 2 o - - 0 2 - o - 0 1 - - o 0 1 - o - 0 1 o - - 1 4 o o o 1 2 o o o 1 3 o o o 1 5 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 4 5 o o o 
Ir4PBr crystallizes in the trigonal R3m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 2-coordinate geometry to one Ir(2), two equivalent Ir(1), two equivalent P(1), and one Br(1) atom. The Ir(1)-Ir(2) bond length is 1.13 Å. Both Ir(1)-Ir(1) bond lengths are 0.65 Å. Both Ir(1)-P(1) bond lengths are 2.93 Å. The Ir(1)-Br(1) bond length is 1.52 Å. In the second Ir site, Ir(2) is bonded in a 4-coordinate geometry to three equivalent Ir(1) and one P(1) atom. The Ir(2)-P(1) bond length is 2.67 Å. P(1) is bonded in a distorted single-bond geometry to one Ir(2) and six equivalent Ir(1) atoms. Br(1) is bonded in a 3-coordinate geometry to three equivalent Ir(1) atoms.