data_NiW4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiW4Au
_chemical_formula_sum   'Ni1 W4 Au1'
_cell_volume   101.47
_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
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.63  0.63  0.77  1.0
  W  W3  1  0.63  0.77  0.63  1.0
  W  W4  1  0.77  0.63  0.63  1.0
  W  W5  1  0.77  0.77  0.77  1.0
  Au  Au0  1  0.55  0.55  0.55  1.0

data_NiW4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiW4Au
_chemical_formula_sum   'Ni3 W12 Au3'
_cell_volume   304.41
_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
  Ni  Ni0  3  0.0  0.0  0.0  1.0
  W  W1  9  0.05  0.1  0.32  1.0
  W  W2  3  0.0  0.0  0.23  1.0
  Au  Au3  3  0.0  0.0  0.45  1.0

Ni W W W W Au
W4NiAu crystallizes in the trigonal R3m space group. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 2-coordinate geometry to one W(2), two equivalent W(1), two equivalent Ni(1), and one Au(1) atom. The W(1)-W(2) bond length is 1.31 Å. Both W(1)-W(1) bond lengths are 0.76 Å. Both W(1)-Ni(1) bond lengths are 2.83 Å. The W(1)-Au(1) bond length is 1.66 Å. In the second W site, W(2) is bonded in a 4-coordinate geometry to three equivalent W(1), one Ni(1), and three equivalent Au(1) atoms. The W(2)-Ni(1) bond length is 2.90 Å. All W(2)-Au(1) bond lengths are 3.35 Å. Ni(1) is bonded in a 7-coordinate geometry to one W(2) and six equivalent W(1) atoms. Au(1) is bonded in a 6-coordinate geometry to three equivalent W(1) and three equivalent W(2) atoms.