data_Hf3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3W
_chemical_formula_sum   'Hf6 W2'
_cell_volume   162.0
_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
  Hf  Hf0  1  0.73  0.09  0.0  1.0
  Hf  Hf1  1  0.73  0.36  0.0  1.0
  Hf  Hf2  1  0.09  0.0  0.73  1.0
  Hf  Hf3  1  0.0  0.73  0.09  1.0
  Hf  Hf4  1  0.0  0.73  0.36  1.0
  Hf  Hf5  1  0.36  0.0  0.73  1.0
  W  W6  1  0.73  0.73  0.73  1.0
  W  W7  1  0.0  0.0  0.0  1.0

data_Hf3W
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Hf3W
_chemical_formula_sum   'Hf18 W6'
_cell_volume   485.99
_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
  Hf  Hf0  9  0.0  0.64  0.36  1.0
  Hf  Hf1  9  0.06  0.85  0.94  1.0
  W  W2  3  0.0  0.0  0.0  1.0
  W  W3  3  0.0  0.0  0.73  1.0

Hf Hf Hf Hf Hf Hf W W
Hf3W crystallizes in the trigonal R3 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(2), one W(1), and one W(2) atom. The Hf(1)-Hf(2) bond length is 1.50 Å. The Hf(1)-W(1) bond length is 2.48 Å. The Hf(1)-W(2) bond length is 1.57 Å. In the second Hf site, Hf(2) is bonded in a distorted bent 150 degrees geometry to one Hf(1) and one W(1) atom. The Hf(2)-W(1) bond length is 2.48 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 6-coordinate geometry to three equivalent Hf(1) and three equivalent Hf(2) atoms. In the second W site, W(2) is bonded in a trigonal non-coplanar geometry to three equivalent Hf(1) atoms.