data_LiHf2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2B
_chemical_formula_sum   'Li1 Hf2 B1'
_cell_volume   65.18
_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  Li3  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.6  0.6  0.6  1.0
  Hf  Hf2  1  0.19  0.19  0.19  1.0
  B  B0  1  0.79  0.79  0.79  1.0

data_LiHf2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiHf2B
_chemical_formula_sum   'Li3 Hf6 B3'
_cell_volume   195.54
_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  0.4  1.0
  Hf  Hf2  3  0.0  0.0  0.81  1.0
  B  B3  3  0.0  0.0  0.21  1.0

Li Hf Hf B
LiHf2B crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted linear geometry to one Hf(2) and one B(1) atom. The Li(1)-Hf(2) bond length is 2.15 Å. The Li(1)-B(1) bond length is 2.31 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one B(1) atom. The Hf(1)-B(1) bond length is 2.15 Å. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent B(1) atoms. All Hf(2)-B(1) bond lengths are 2.72 Å. B(1) is bonded in a distorted linear geometry to one Li(1), one Hf(1), and three equivalent Hf(2) atoms.