data_Y2HfB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.84
_cell_length_b   8.84
_cell_length_c   8.84
_cell_angle_alpha   23.62
_cell_angle_beta   23.62
_cell_angle_gamma   23.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfB
_chemical_formula_sum   'Y2 Hf1 B1'
_cell_volume   97.47
_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
  Y  Y2  1  0.0  0.0  0.5  1.0
  Y  Y3  1  0.0  0.0  0.18  1.0
  Hf  Hf1  1  0.0  0.0  0.62  1.0
  B  B0  1  0.0  0.0  0.13  1.0

data_Y2HfB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.27
_cell_length_b   3.62
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   103.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2HfB
_chemical_formula_sum   'Y4 Hf2 B2'
_cell_volume   194.95
_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
  Y  Y0  2  0.0  0.0  0.5  1.0
  Y  Y1  2  0.0  0.0  0.82  1.0
  Hf  Hf2  2  0.0  0.0  0.38  1.0
  B  B3  2  0.0  0.0  0.87  1.0

Y Y Hf B
Y Y Hf B 0 2 o o o 1 3 o o o 
YHfBY1 is beta oxygen-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two boron;yttrium molecules and two YHf clusters. In each YHf cluster, Y(1) is bonded in a single-bond geometry to one Hf(1) atom. The Y(1)-Hf(1) bond length is 1.05 Å. Hf(1) is bonded in a single-bond geometry to one Y(1) atom.