data_B4IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B4IrBr
_chemical_formula_sum   'B4 Ir1 Br1'
_cell_volume   63.32
_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
  B  B0  1  0.1  0.23  0.1  1.0
  B  B1  1  0.23  0.1  0.1  1.0
  B  B2  1  0.23  0.23  0.23  1.0
  B  B3  1  0.1  0.1  0.23  1.0
  Ir  Ir5  1  0.75  0.75  0.75  1.0
  Br  Br4  1  0.0  0.0  0.0  1.0

data_B4IrBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   B4IrBr
_chemical_formula_sum   'B12 Ir3 Br3'
_cell_volume   189.97
_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
  B  B0  9  0.04  0.09  0.86  1.0
  B  B1  3  0.0  0.0  0.77  1.0
  Ir  Ir2  3  0.0  0.0  0.25  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

B B B B Ir Br
IrB4Br crystallizes in the trigonal R3m space group. Ir(1) is bonded in a 7-coordinate geometry to three equivalent B(1) and four equivalent Br(1) atoms. All Ir(1)-B(1) bond lengths are 2.36 Å. There are three shorter (2.72 Å) and one longer (2.79 Å) Ir(1)-Br(1) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to one Ir(1), one B(2), two equivalent B(1), and one Br(1) atom. The B(1)-B(2) bond length is 0.99 Å. Both B(1)-B(1) bond lengths are 0.57 Å. The B(1)-Br(1) bond length is 1.59 Å. In the second B site, B(2) is bonded in a 3-coordinate geometry to three equivalent B(1) atoms. Br(1) is bonded in a 3-coordinate geometry to four equivalent Ir(1) and three equivalent B(1) atoms.