data_PIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIr2Br
_chemical_formula_sum   'P1 Ir2 Br1'
_cell_volume   64.92
_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  P3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.59  0.59  0.59  1.0
  Ir  Ir2  1  0.19  0.19  0.19  1.0
  Br  Br0  1  0.78  0.78  0.78  1.0

data_PIr2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PIr2Br
_chemical_formula_sum   'P3 Ir6 Br3'
_cell_volume   194.76
_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  3  0.0  0.0  0.41  1.0
  Ir  Ir2  3  0.0  0.0  0.81  1.0
  Br  Br3  3  0.0  0.0  0.22  1.0

P Ir Ir Br
P Ir Ir Br 0 3 - - - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o o o 2 3 - - o 2 3 - o - 2 3 o - - 
Ir2PBr crystallizes in the trigonal R3m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a single-bond geometry to one Br(1) atom. The Ir(1)-Br(1) bond length is 2.10 Å. In the second Ir site, Ir(2) is bonded in a 4-coordinate geometry to one P(1) and three equivalent Br(1) atoms. The Ir(2)-P(1) bond length is 2.10 Å. All Ir(2)-Br(1) bond lengths are 2.72 Å. P(1) is bonded in a 2-coordinate geometry to one Ir(2) and one Br(1) atom. The P(1)-Br(1) bond length is 2.38 Å. Br(1) is bonded in a 2-coordinate geometry to one Ir(1), three equivalent Ir(2), and one P(1) atom.