data_HfB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   4.62
_cell_length_c   3.04
_cell_angle_alpha   79.61
_cell_angle_beta   64.09
_cell_angle_gamma   36.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfB2
_chemical_formula_sum   'Hf1 B2'
_cell_volume   35.79
_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
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.59  0.59  0.5  1.0
  B  B1  1  0.59  0.59  0.18  1.0

data_HfB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   4.62
_cell_angle_alpha   100.39
_cell_angle_beta   100.39
_cell_angle_gamma   116.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfB2
_chemical_formula_sum   'Hf1 B2'
_cell_volume   35.79
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.32  0.41  0.82  1.0
  B  B2  1  0.64  0.41  0.82  1.0

Hf B B