data_HfZr3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr3B
_chemical_formula_sum   'Hf1 Zr3 B1'
_cell_volume   131.96
_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  Hf1  1  0.55  0.55  0.55  1.0
  Zr  Zr2  1  0.55  0.0  0.55  1.0
  Zr  Zr3  1  0.55  0.55  0.0  1.0
  Zr  Zr4  1  0.0  0.55  0.55  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_HfZr3B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.2
_cell_length_b   7.2
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfZr3B
_chemical_formula_sum   'Hf3 Zr9 B3'
_cell_volume   395.89
_cell_formula_units_Z   3
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
  Hf  Hf0  3  0.0  0.0  0.55  1.0
  Zr  Zr1  9  0.18  0.36  0.36  1.0
  B  B2  3  0.0  0.0  0.0  1.0

Hf Zr Zr Zr B
Hf Zr Zr Zr B 0 3 o o o 0 3 + o o 0 1 o o o 0 1 o + o 0 2 o o o 0 2 o o + 0 4 + + + 1 4 + o + 1 4 + o o 1 4 o o + 1 4 o o o 2 4 + + o 2 4 + o o 2 4 o + o 2 4 o o o 3 4 o + + 3 4 o + o 3 4 o o + 3 4 o o o 
HfZr3B is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded to six equivalent Zr(1) atoms to form corner-sharing HfZr6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.31 Å) and three longer (2.78 Å) Hf(1)-Zr(1) bond lengths. Zr(1) is bonded in a distorted T-shaped geometry to two equivalent Hf(1) and one B(1) atom. The Zr(1)-B(1) bond length is 3.27 Å. B(1) is bonded in a 3-coordinate geometry to three equivalent Zr(1) atoms.