data_HfGe3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGe3Br
_chemical_formula_sum   'Hf1 Ge3 Br1'
_cell_volume   124.46
_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  Hf3  1  0.5  0.5  0.5  1.0
  Ge  Ge0  1  0.0  0.5  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.5  1.0
  Ge  Ge2  1  0.5  0.0  0.0  1.0
  Br  Br4  1  0.0  0.0  0.0  1.0

data_HfGe3Br
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   HfGe3Br
_chemical_formula_sum   'Hf1 Ge3 Br1'
_cell_volume   124.46
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  Ge  Ge1  3  0.0  0.5  0.5  1.0
  Br  Br2  1  0.5  0.5  0.5  1.0

Hf Ge Ge Ge Br
Hf Ge Ge Ge Br 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + 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 2 4 o o o 2 4 o o + 3 4 o o o 3 4 + o o 
HfGe3Br is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded to twelve equivalent Ge(1) atoms to form HfGe12 cuboctahedra that share corners with twelve equivalent Hf(1)Ge12 cuboctahedra, faces with six equivalent Hf(1)Ge12 cuboctahedra, and faces with eight equivalent Br(1)Ge6 octahedra. There are a spread of Hf(1)-Ge(1) bond distances ranging from 3.50-3.56 Å. Ge(1) is bonded in a distorted linear geometry to four equivalent Hf(1) and two equivalent Br(1) atoms. There is one shorter (2.48 Å) and one longer (2.51 Å) Ge(1)-Br(1) bond length. Br(1) is bonded to six equivalent Ge(1) atoms to form BrGe6 octahedra that share corners with six equivalent Br(1)Ge6 octahedra and faces with eight equivalent Hf(1)Ge12 cuboctahedra. The corner-sharing octahedra are not tilted.