data_HfZrB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   2.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrB2
_chemical_formula_sum   'Hf1 Zr1 B2'
_cell_volume   54.33
_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  0.85  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.42  0.67  0.43  1.0
  B  B1  1  0.42  0.33  0.43  1.0

data_HfZrB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.39
_cell_length_c   4.39
_cell_angle_alpha   99.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrB2
_chemical_formula_sum   'Hf1 Zr1 B2'
_cell_volume   54.33
_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  0.85  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.43  0.42  0.33  1.0
  B  B3  1  0.43  0.42  0.67  1.0

Hf Zr B B
Zr(Hf)B2 crystallizes in the triclinic P1 space group. Hf(1) is bonded in a distorted single-bond geometry to one Zr(1), two equivalent B(1), and two equivalent B(2) atoms. The Hf(1)-Zr(1) bond length is 0.67 Å. There is one shorter (2.50 Å) and one longer (2.72 Å) Hf(1)-B(1) bond length. There is one shorter (2.82 Å) and one longer (3.02 Å) Hf(1)-B(2) bond length. Zr(1) is bonded in a distorted single-bond geometry to one Hf(1), two equivalent B(1), and two equivalent B(2) atoms. There is one shorter (2.82 Å) and one longer (3.02 Å) Zr(1)-B(1) bond length. There is one shorter (2.50 Å) and one longer (2.72 Å) Zr(1)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to two equivalent Hf(1), two equivalent Zr(1), and one B(2) atom. The B(1)-B(2) bond length is 1.47 Å. In the second B site, B(2) is bonded in a 5-coordinate geometry to two equivalent Hf(1), two equivalent Zr(1), and one B(1) atom.