data_HfSiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiBr2
_chemical_formula_sum   'Hf1 Si1 Br2'
_cell_volume   86.63
_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  0.27  0.27  0.27  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.76  0.76  0.76  1.0
  Br  Br1  1  0.51  0.51  0.51  1.0

data_HfSiBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfSiBr2
_chemical_formula_sum   'Hf3 Si3 Br6'
_cell_volume   259.88
_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  0.73  1.0
  Si  Si1  3  0.0  0.0  -0.0  1.0
  Br  Br2  3  0.0  0.0  0.24  1.0
  Br  Br3  3  0.0  0.0  0.49  1.0

Hf Si Br Br
HfSiBr2 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 14-coordinate geometry to four equivalent Si(1), four equivalent Br(2), and six equivalent Br(1) atoms. There are three shorter (2.98 Å) and one longer (3.26 Å) Hf(1)-Si(1) bond length. There is one shorter (2.97 Å) and three longer (3.07 Å) Hf(1)-Br(2) bond lengths. There are three shorter (3.43 Å) and three longer (3.60 Å) Hf(1)-Br(1) bond lengths. Si(1) is bonded in a distorted body-centered cubic geometry to four equivalent Hf(1) and four equivalent Br(1) atoms. There is one shorter (2.97 Å) and three longer (3.07 Å) Si(1)-Br(1) bond lengths. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 1-coordinate geometry to six equivalent Hf(1) and four equivalent Si(1) atoms. In the second Br site, Br(2) is bonded to four equivalent Hf(1) atoms to form distorted corner-sharing BrHf4 tetrahedra.