data_Li3HfI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3HfI
_chemical_formula_sum   'Li3 Hf1 I1'
_cell_volume   127.17
_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
  Li  Li2  1  0.0  0.51  0.0  1.0
  Li  Li3  1  0.0  0.0  0.51  1.0
  Li  Li4  1  0.51  0.0  0.0  1.0
  Hf  Hf1  1  0.51  0.51  0.51  1.0
  I  I0  1  0.0  0.0  0.0  1.0

data_Li3HfI
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li3HfI
_chemical_formula_sum   'Li9 Hf3 I3'
_cell_volume   381.5
_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  9  0.01  0.5  0.5  1.0
  Hf  Hf1  3  0.0  0.0  0.51  1.0
  I  I2  3  0.0  0.0  0.0  1.0

Li Li Li Hf I
Li3HfI is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Li(1) is bonded in a linear geometry to four equivalent Hf(1) and two equivalent I(1) atoms. There are a spread of Li(1)-Hf(1) bond distances ranging from 3.45-3.66 Å. There is one shorter (2.44 Å) and one longer (2.59 Å) Li(1)-I(1) bond length. Hf(1) is bonded to twelve equivalent Li(1) atoms to form HfLi12 cuboctahedra that share corners with twelve equivalent Hf(1)Li12 cuboctahedra, faces with six equivalent Hf(1)Li12 cuboctahedra, and faces with eight equivalent I(1)Li6 octahedra. I(1) is bonded to six equivalent Li(1) atoms to form ILi6 octahedra that share corners with six equivalent I(1)Li6 octahedra and faces with eight equivalent Hf(1)Li12 cuboctahedra. The corner-sharing octahedra are not tilted.