data_HfVB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   4.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfVB4
_chemical_formula_sum   'Hf1 V1 B4'
_cell_volume   53.63
_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  Hf4  1  0.49  0.49  0.49  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  B  B0  1  0.74  0.74  0.25  1.0
  B  B1  1  0.74  0.25  0.74  1.0
  B  B2  1  0.25  0.74  0.74  1.0
  B  B3  1  0.25  0.25  0.25  1.0

data_HfVB4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   10.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfVB4
_chemical_formula_sum   'Hf3 V3 B12'
_cell_volume   160.89
_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  0.51  1.0
  V  V1  3  0.0  0.0  0.0  1.0
  B  B2  9  0.17  0.34  0.09  1.0
  B  B3  3  0.0  0.0  0.75  1.0

Hf V B B B B
Hf V B B B B 0 4 o o o 0 3 o o o 0 2 o o o 0 5 o o o 1 2 - - o 1 3 - o - 1 4 o - - 1 5 o o o 2 5 + o o 2 5 o + o 3 5 + o o 3 5 o o + 4 5 o + o 4 5 o o + 
HfVB4 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 3-coordinate geometry to one B(2) and three equivalent B(1) atoms. The Hf(1)-B(2) bond length is 2.52 Å. All Hf(1)-B(1) bond lengths are 1.49 Å. V(1) is bonded in a 3-coordinate geometry to one B(2) and three equivalent B(1) atoms. The V(1)-B(2) bond length is 2.56 Å. All V(1)-B(1) bond lengths are 1.56 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded to one Hf(1), one V(1), and six equivalent B(1) atoms to form distorted corner-sharing BHfVB6 hexagonal bipyramids. All B(2)-B(1) bond lengths are 2.12 Å. In the second B site, B(1) is bonded in a linear geometry to one Hf(1), one V(1), and two equivalent B(2) atoms.