data_HfZr3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr3Re
_chemical_formula_sum   'Hf1 Zr3 Re1'
_cell_volume   128.86
_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  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.53  0.0  0.53  1.0
  Zr  Zr3  1  0.53  0.53  0.0  1.0
  Zr  Zr4  1  0.0  0.53  0.53  1.0
  Re  Re0  1  0.53  0.53  0.53  1.0

data_HfZr3Re
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfZr3Re
_chemical_formula_sum   'Hf3 Zr9 Re3'
_cell_volume   386.59
_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  0.0  1.0
  Zr  Zr1  9  0.18  0.35  0.35  1.0
  Re  Re2  3  0.0  0.0  0.53  1.0

Hf Zr Zr Zr Re
Hf Zr Zr Zr Re 0 4 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 4 o - o 1 4 o o o 2 4 o o - 2 4 o o o 3 4 - o o 3 4 o o o 
HfZr3Re is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded to twelve equivalent Zr(1) atoms to form HfZr12 cuboctahedra that share corners with twelve equivalent Hf(1)Zr12 cuboctahedra, faces with six equivalent Hf(1)Zr12 cuboctahedra, and faces with eight equivalent Re(1)Zr6 octahedra. There are a spread of Hf(1)-Zr(1) bond distances ranging from 3.39-3.75 Å. Zr(1) is bonded in a linear geometry to four equivalent Hf(1) and two equivalent Re(1) atoms. There is one shorter (2.40 Å) and one longer (2.65 Å) Zr(1)-Re(1) bond length. Re(1) is bonded to six equivalent Zr(1) atoms to form ReZr6 octahedra that share corners with six equivalent Re(1)Zr6 octahedra and faces with eight equivalent Hf(1)Zr12 cuboctahedra. The corner-sharing octahedra are not tilted.