data_LaHf2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2V
_chemical_formula_sum   'La1 Hf2 V1'
_cell_volume   92.38
_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
  La  La2  1  0.0  0.0  0.25  1.0
  Hf  Hf0  1  0.65  0.65  0.58  1.0
  Hf  Hf1  1  0.65  0.65  0.92  1.0
  V  V3  1  0.0  0.0  0.0  1.0

data_LaHf2V
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaHf2V
_chemical_formula_sum   'La2 Hf4 V2'
_cell_volume   184.76
_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
  La  La0  2  0.0  0.0  0.25  1.0
  Hf  Hf1  2  0.15  0.5  0.58  1.0
  Hf  Hf2  2  0.15  0.5  0.92  1.0
  V  V3  2  0.0  0.0  0.0  1.0

La Hf Hf V
LaHf2V crystallizes in the monoclinic Cm space group. La(1) is bonded in a single-bond geometry to three equivalent Hf(1) and one V(1) atom. There is one shorter (3.27 Å) and two longer (3.73 Å) La(1)-Hf(1) bond lengths. The La(1)-V(1) bond length is 2.12 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 8-coordinate geometry to three equivalent La(1), one Hf(2), and four equivalent Hf(1) atoms. The Hf(1)-Hf(2) bond length is 2.83 Å. All Hf(1)-Hf(1) bond lengths are 3.30 Å. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to one Hf(1) and one V(1) atom. The Hf(2)-V(1) bond length is 1.79 Å. V(1) is bonded in a 2-coordinate geometry to one La(1) and one Hf(2) atom.