data_HfSiW4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiW4
_chemical_formula_sum   'Hf1 Si1 W4'
_cell_volume   106.33
_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
  Hf  Hf0  1  0.64  0.64  0.64  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.82  0.82  0.82  1.0
  W  W3  1  0.82  0.7  0.7  1.0
  W  W4  1  0.7  0.7  0.82  1.0
  W  W5  1  0.7  0.82  0.7  1.0

data_HfSiW4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   13.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfSiW4
_chemical_formula_sum   'Hf3 Si3 W12'
_cell_volume   318.98
_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
  Hf  Hf0  3  0.0  0.0  0.36  1.0
  Si  Si1  3  0.0  0.0  0.0  1.0
  W  W2  9  0.04  0.07  0.26  1.0
  W  W3  3  0.0  0.0  0.18  1.0

Hf Si W W W W
Hf Si W W W W 0 5 o o o 0 4 o o o 0 3 o o o 0 1 + + o 0 1 + o + 0 1 o + + 1 5 - - - 1 5 - - o 1 5 - o - 1 5 o - - 1 4 - - - 1 4 - - o 1 4 - o - 1 4 o - - 1 3 - - - 1 3 - - o 1 3 o - - 1 3 - o - 1 2 - - - 2 4 o o o 2 3 o o o 2 5 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
HfW4Si crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 3-coordinate geometry to three equivalent W(1) and three equivalent W(2) atoms. All Hf(1)-W(1) bond lengths are 3.70 Å. All Hf(1)-W(2) bond lengths are 1.36 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 7-coordinate geometry to three equivalent Hf(1), three equivalent W(2), and one Si(1) atom. All W(1)-W(2) bond lengths are 1.02 Å. The W(1)-Si(1) bond length is 2.40 Å. In the second W site, W(2) is bonded in a 2-coordinate geometry to one Hf(1), one W(1), and two equivalent W(2) atoms. Both W(2)-W(2) bond lengths are 0.59 Å. Si(1) is bonded in a distorted single-bond geometry to one W(1) atom.