data_LiHfB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   3.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfB
_chemical_formula_sum   'Li1 Hf1 B1'
_cell_volume   41.96
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.76  0.76  0.76  1.0
  B  B0  1  0.14  0.14  0.14  1.0

data_LiHfB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   9.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiHfB
_chemical_formula_sum   'Li3 Hf3 B3'
_cell_volume   125.87
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.24  1.0
  B  B2  3  0.0  0.0  0.86  1.0

Li Hf B
LiHfB crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to four equivalent Hf(1) and one B(1) atom. There is one shorter (2.31 Å) and three longer (2.41 Å) Li(1)-Hf(1) bond lengths. The Li(1)-B(1) bond length is 1.31 Å. Hf(1) is bonded to four equivalent Li(1) and three equivalent B(1) atoms to form a mixture of distorted corner and edge-sharing HfLi4B3 hexagonal pyramids. All Hf(1)-B(1) bond lengths are 2.29 Å. B(1) is bonded in a single-bond geometry to one Li(1) and three equivalent Hf(1) atoms.