data_La2HfB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   132.88
_cell_angle_beta   132.88
_cell_angle_gamma   68.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfB
_chemical_formula_sum   'La2 Hf1 B1'
_cell_volume   91.06
_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  0.59  1.0
  La  La3  1  0.0  0.23  0.3  1.0
  Hf  Hf1  1  0.23  0.0  0.3  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_La2HfB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   5.57
_cell_angle_alpha   113.56
_cell_angle_beta   113.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfB
_chemical_formula_sum   'La2 Hf1 B1'
_cell_volume   91.06
_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  La0  1  0.07  0.3  0.07  1.0
  La  La1  1  0.59  0.59  0.59  1.0
  Hf  Hf2  1  0.3  0.07  0.07  1.0
  B  B3  1  0.0  0.0  0.0  1.0

La La Hf B
La La Hf B 0 1 o o o 0 2 o o o 0 3 o o + 1 3 o o o 1 2 o o o 2 3 o o o 
La2HfB crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one La2HfB cluster. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to one B(1) atom. The La(1)-B(1) bond length is 2.26 Å. In the second La site, La(2) is bonded in a distorted single-bond geometry to one B(1) atom. The La(2)-B(1) bond length is 1.22 Å. Hf(1) is bonded in a 1-coordinate geometry to one B(1) atom. The Hf(1)-B(1) bond length is 1.22 Å. B(1) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one Hf(1) atom.