data_Re2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   4.69
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2IrBr
_chemical_formula_sum   'Re2 Ir1 Br1'
_cell_volume   64.13
_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
  Re  Re2  1  0.42  0.0  0.41  1.0
  Re  Re3  1  0.0  0.34  0.41  1.0
  Ir  Ir1  1  0.42  0.34  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Re2IrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.69
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2IrBr
_chemical_formula_sum   'Re2 Ir1 Br1'
_cell_volume   64.13
_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
  Re  Re0  1  -0.0  0.34  0.41  1.0
  Re  Re1  1  0.42  0.0  0.41  1.0
  Ir  Ir2  1  0.42  0.34  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Re Re Ir Br
Re2IrBr crystallizes in the triclinic P1 space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 1-coordinate geometry to four equivalent Re(2) and one Br(1) atom. There are a spread of Re(1)-Re(2) bond distances ranging from 2.00-3.49 Å. The Re(1)-Br(1) bond length is 2.31 Å. In the second Re site, Re(2) is bonded in a 12-coordinate geometry to two equivalent Re(2), four equivalent Re(1), four equivalent Ir(1), and two equivalent Br(1) atoms. Both Re(2)-Re(2) bond lengths are 2.84 Å. There are a spread of Re(2)-Ir(1) bond distances ranging from 2.31-3.28 Å. There is one shorter (2.56 Å) and one longer (3.26 Å) Re(2)-Br(1) bond length. Ir(1) is bonded in a 1-coordinate geometry to four equivalent Re(2) and two equivalent Br(1) atoms. There is one shorter (2.00 Å) and one longer (2.31 Å) Ir(1)-Br(1) bond length. Br(1) is bonded in a 3-coordinate geometry to one Re(1), two equivalent Re(2), and two equivalent Ir(1) atoms.