data_LiHf2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2V
_chemical_formula_sum   'Li1 Hf2 V1'
_cell_volume   77.19
_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  Hf0  1  0.59  0.59  0.48  1.0
  Hf  Hf1  1  0.59  0.59  0.19  1.0
  V  V3  1  0.0  0.0  0.83  1.0

data_LiHf2V
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiHf2V
_chemical_formula_sum   'Li2 Hf4 V2'
_cell_volume   154.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Li0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.09  0.5  0.19  1.0
  Hf  Hf2  2  0.09  0.5  0.48  1.0
  V  V3  2  0.0  0.0  0.83  1.0

Li Hf Hf V
LiHf2V crystallizes in the monoclinic Cm space group. Li(1) is bonded in a distorted single-bond geometry to four equivalent Hf(2) and one V(1) atom. There are a spread of Li(1)-Hf(2) bond distances ranging from 2.36-3.01 Å. The Li(1)-V(1) bond length is 1.27 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 9-coordinate geometry to one Hf(2), four equivalent Hf(1), and four equivalent V(1) atoms. The Hf(1)-Hf(2) bond length is 2.22 Å. All Hf(1)-Hf(1) bond lengths are 3.17 Å. There are a spread of Hf(1)-V(1) bond distances ranging from 3.30-3.79 Å. In the second Hf site, Hf(2) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one Hf(1) atom. V(1) is bonded in a single-bond geometry to one Li(1) and four equivalent Hf(1) atoms.