data_Hf3BiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3BiBr
_chemical_formula_sum   'Hf3 Bi1 Br1'
_cell_volume   123.78
_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  0.49  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.49  1.0
  Hf  Hf2  1  0.49  0.0  0.0  1.0
  Bi  Bi3  1  0.49  0.49  0.49  1.0
  Br  Br4  1  0.0  0.0  0.0  1.0

data_Hf3BiBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf3BiBr
_chemical_formula_sum   'Hf9 Bi3 Br3'
_cell_volume   371.33
_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  9  0.17  0.34  0.83  1.0
  Bi  Bi1  3  0.0  0.0  0.49  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0

Hf Hf Hf Bi Br
Hf Hf Hf Bi Br 0 4 o o o 0 4 o + o 0 3 o o o 0 3 o o - 0 3 - o o 0 3 - o - 1 4 o o o 1 4 o o + 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 o - - 
Hf3BiBr is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded in a linear geometry to four equivalent Bi(1) and two equivalent Br(1) atoms. There are a spread of Hf(1)-Bi(1) bond distances ranging from 3.47-3.58 Å. There is one shorter (2.45 Å) and one longer (2.53 Å) Hf(1)-Br(1) bond length. Bi(1) is bonded to twelve equivalent Hf(1) atoms to form BiHf12 cuboctahedra that share corners with twelve equivalent Bi(1)Hf12 cuboctahedra, faces with six equivalent Bi(1)Hf12 cuboctahedra, and faces with eight equivalent Br(1)Hf6 octahedra. Br(1) is bonded to six equivalent Hf(1) atoms to form BrHf6 octahedra that share corners with six equivalent Br(1)Hf6 octahedra and faces with eight equivalent Bi(1)Hf12 cuboctahedra. The corner-sharing octahedra are not tilted.