data_Hf4BW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4BW
_chemical_formula_sum   'Hf4 B1 W1'
_cell_volume   118.17
_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  Hf1  1  0.85  0.85  0.94  1.0
  Hf  Hf2  1  0.85  0.94  0.85  1.0
  Hf  Hf3  1  0.94  0.85  0.85  1.0
  Hf  Hf4  1  0.94  0.94  0.94  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  W  W5  1  0.84  0.84  0.84  1.0

data_Hf4BW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   13.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf4BW
_chemical_formula_sum   'Hf12 B3 W3'
_cell_volume   354.51
_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  9  0.03  0.05  0.12  1.0
  Hf  Hf1  3  0.0  0.0  0.06  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  W  W3  3  0.0  0.0  0.16  1.0

Hf Hf Hf Hf B W
Hf Hf Hf Hf B W 0 2 o o o 0 1 o o o 0 3 o o o 0 5 o o o 1 2 o o o 1 3 o o o 1 5 o o o 2 3 o o o 2 5 o o o 3 4 + + + 
Hf3WHfB is Cubic alpha N2-like structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Hf3W clusters and three HfB clusters. In each Hf3W cluster, Hf(1) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one W(1) atom. Both Hf(1)-Hf(1) bond lengths are 0.45 Å. The Hf(1)-W(1) bond length is 0.59 Å. W(1) is bonded in a 3-coordinate geometry to three equivalent Hf(1) atoms. In each HfB cluster, Hf(2) is bonded in a single-bond geometry to one B(1) atom. The Hf(2)-B(1) bond length is 0.87 Å. B(1) is bonded in a single-bond geometry to one Hf(2) atom.