data_Re3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3Ir
_chemical_formula_sum   'Re6 Ir2'
_cell_volume   120.67
_cell_formula_units_Z   2
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  0.47  0.71  0.0  1.0
  Re  Re3  1  0.47  0.24  0.0  1.0
  Re  Re4  1  0.71  0.0  0.47  1.0
  Re  Re5  1  0.0  0.47  0.71  1.0
  Re  Re6  1  0.0  0.47  0.24  1.0
  Re  Re7  1  0.24  0.0  0.47  1.0
  Ir  Ir0  1  0.47  0.47  0.47  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_Re3Ir
_symmetry_space_group_name_H-M   R3
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Re3Ir
_chemical_formula_sum   'Re18 Ir6'
_cell_volume   362.01
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Re  Re0  9  0.08  0.39  0.39  1.0
  Re  Re1  9  0.1  0.67  0.9  1.0
  Ir  Ir2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.47  1.0

Re Re Re Re Re Re Ir Ir
Re Re Re Re Re Re Ir Ir 0 3 o o - 0 3 + o - 0 4 o o o 0 4 + o o 0 5 o + - 0 5 o + o 0 7 o + o 0 7 + + o 0 6 o o - 0 6 o o o 0 1 o o o 0 1 o + o 0 2 o + - 0 2 o + o 1 5 o o - 1 5 o o o 1 7 o o o 1 7 + o o 1 3 o o - 1 3 + o - 1 4 o o o 1 4 + o o 1 2 o o - 1 2 o o o 1 6 o o - 1 6 o o o 2 6 o - o 2 6 o o o 2 5 o o o 2 5 + o o 2 4 + - o 2 4 + o o 2 3 + - o 2 3 + o o 2 7 + o o 2 7 + o + 3 6 - o o 3 6 o o o 3 5 o o o 3 5 o + o 3 7 o o + 3 7 o + + 3 4 o o o 3 4 o o + 4 6 - o o 4 6 o o o 4 7 o o o 4 7 o + o 4 5 o o o 4 5 o + o 5 7 o o o 5 7 o o + 5 6 o - o 5 6 o o o 
Re3Ir is beta Uranium-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 6-coordinate geometry to two equivalent Re(2), two equivalent Ir(1), and two equivalent Ir(2) atoms. There is one shorter (2.33 Å) and one longer (2.62 Å) Re(1)-Re(2) bond length. There is one shorter (2.60 Å) and one longer (2.86 Å) Re(1)-Ir(1) bond length. There is one shorter (2.74 Å) and one longer (2.99 Å) Re(1)-Ir(2) bond length. In the second Re site, Re(2) is bonded in a 6-coordinate geometry to two equivalent Re(1), two equivalent Ir(1), and two equivalent Ir(2) atoms. There is one shorter (2.60 Å) and one longer (2.86 Å) Re(2)-Ir(1) bond length. There is one shorter (2.60 Å) and one longer (2.86 Å) Re(2)-Ir(2) bond length. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to six equivalent Re(1) and six equivalent Re(2) atoms to form a mixture of edge and face-sharing IrRe12 cuboctahedra. In the second Ir site, Ir(2) is bonded to six equivalent Re(1) and six equivalent Re(2) atoms to form a mixture of edge and face-sharing IrRe12 cuboctahedra.