data_LaHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2
_chemical_formula_sum   'La2 Hf4'
_cell_volume   165.21
_cell_formula_units_Z   2
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  La4  1  0.18  0.18  0.18  1.0
  La  La5  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.44  0.27  0.27  1.0
  Hf  Hf1  1  0.27  0.44  0.27  1.0
  Hf  Hf2  1  0.27  0.27  0.44  1.0
  Hf  Hf3  1  0.44  0.44  0.44  1.0

data_LaHf2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   15.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaHf2
_chemical_formula_sum   'La6 Hf12'
_cell_volume   495.63
_cell_formula_units_Z   6
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
  La  La0  3  0.0  0.0  0.0  1.0
  La  La1  3  0.0  0.0  0.82  1.0
  Hf  Hf2  9  0.06  0.12  0.67  1.0
  Hf  Hf3  3  0.0  0.0  0.56  1.0

La La Hf Hf Hf Hf
La La Hf Hf Hf Hf 0 1 o o o 0 4 o o o 0 3 o o o 0 2 o o o 1 2 - o o 1 3 o - o 1 4 o o - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
LaHf2 crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one La(2), three equivalent Hf(1), and three equivalent Hf(2) atoms. The La(1)-La(2) bond length is 2.68 Å. All La(1)-Hf(1) bond lengths are 2.32 Å. All La(1)-Hf(2) bond lengths are 3.70 Å. In the second La site, La(2) is bonded in a trigonal pyramidal geometry to one La(1) and three equivalent Hf(1) atoms. All La(2)-Hf(1) bond lengths are 2.93 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one La(1), one La(2), one Hf(2), and two equivalent Hf(1) atoms. The Hf(1)-Hf(2) bond length is 1.89 Å. Both Hf(1)-Hf(1) bond lengths are 1.09 Å. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to three equivalent La(1) and three equivalent Hf(1) atoms.