data_ReWAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReWAu3
_chemical_formula_sum   'Re1 W1 Au3'
_cell_volume   127.13
_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  0.51  0.51  0.51  1.0
  W  W4  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.51  0.0  1.0
  Au  Au2  1  0.0  0.0  0.51  1.0
  Au  Au3  1  0.51  0.0  0.0  1.0

data_ReWAu3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ReWAu3
_chemical_formula_sum   'Re3 W3 Au9'
_cell_volume   381.4
_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  0.51  1.0
  W  W1  3  0.0  0.0  0.0  1.0
  Au  Au2  9  0.01  0.5  0.5  1.0

Re W Au Au Au
Re W Au Au Au 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o 
WReAu3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. W(1) is bonded to six equivalent Au(1) atoms to form WAu6 octahedra that share corners with six equivalent W(1)Au6 octahedra and faces with eight equivalent Re(1)Au12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.44 Å) and three longer (2.59 Å) W(1)-Au(1) bond lengths. Re(1) is bonded to twelve equivalent Au(1) atoms to form distorted ReAu12 cuboctahedra that share corners with twelve equivalent Re(1)Au12 cuboctahedra, faces with six equivalent Re(1)Au12 cuboctahedra, and faces with eight equivalent W(1)Au6 octahedra. There are a spread of Re(1)-Au(1) bond distances ranging from 3.45-3.66 Å. Au(1) is bonded in a 2-coordinate geometry to two equivalent W(1) and four equivalent Re(1) atoms.