data_Re2IrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2IrW
_chemical_formula_sum   'Re2 Ir1 W1'
_cell_volume   61.61
_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  Re1  1  0.57  0.57  0.57  1.0
  Re  Re2  1  0.7  0.7  0.7  1.0
  Ir  Ir0  1  0.13  0.13  0.13  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_Re2IrW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   10.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Re2IrW
_chemical_formula_sum   'Re6 Ir3 W3'
_cell_volume   184.84
_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
  Re  Re0  3  0.0  0.0  0.3  1.0
  Re  Re1  3  0.0  0.0  0.43  1.0
  Ir  Ir2  3  0.0  0.0  0.87  1.0
  W  W3  3  0.0  0.0  0.0  1.0

Re Re Ir W
Re Re Ir W 0 1 o o o 2 3 o o o 
WRe2Ir crystallizes in the trigonal R3m space group. W(1) is bonded in a single-bond geometry to three equivalent Re(1) and one Ir(1) atom. All W(1)-Re(1) bond lengths are 2.78 Å. The W(1)-Ir(1) bond length is 1.46 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 7-coordinate geometry to three equivalent W(1), one Re(2), and three equivalent Ir(1) atoms. The Re(1)-Re(2) bond length is 1.46 Å. All Re(1)-Ir(1) bond lengths are 2.78 Å. In the second Re site, Re(2) is bonded in a 1-coordinate geometry to one Re(1) atom. Ir(1) is bonded in a distorted single-bond geometry to one W(1) and three equivalent Re(1) atoms.