data_Na3IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3IrBr
_chemical_formula_sum   'Na3 Ir1 Br1'
_cell_volume   151.49
_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
  Na  Na0  1  0.0  0.67  0.0  1.0
  Na  Na1  1  0.0  0.0  0.67  1.0
  Na  Na2  1  0.67  0.0  0.0  1.0
  Ir  Ir3  1  0.67  0.67  0.67  1.0
  Br  Br4  1  0.0  0.0  0.0  1.0

data_Na3IrBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.54
_cell_length_b   7.54
_cell_length_c   9.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na3IrBr
_chemical_formula_sum   'Na9 Ir3 Br3'
_cell_volume   454.46
_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
  Na  Na0  9  0.11  0.56  0.56  1.0
  Ir  Ir1  3  0.0  0.0  0.67  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0

Na Na Na Ir Br
Na Na Na Ir Br 0 4 o + o 0 3 - o - 1 4 o o + 1 3 - - o 2 4 + o o 2 3 o - - 
Na3IrBr is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Na3IrBr clusters. Na(1) is bonded in a distorted single-bond geometry to one Ir(1) and one Br(1) atom. The Na(1)-Ir(1) bond length is 2.52 Å. The Na(1)-Br(1) bond length is 1.78 Å. Ir(1) is bonded in a 3-coordinate geometry to three equivalent Na(1) atoms. Br(1) is bonded in a 3-coordinate geometry to three equivalent Na(1) atoms.