data_Hf2AlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AlBr
_chemical_formula_sum   'Hf2 Al1 Br1'
_cell_volume   79.74
_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  0.77  0.21  0.58  1.0
  Hf  Hf3  1  0.77  0.79  0.58  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.53  0.0  0.0  1.0

data_Hf2AlBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.15
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Hf2AlBr
_chemical_formula_sum   'Hf2 Al1 Br1'
_cell_volume   79.75
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.58  0.21  0.77  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  -0.0  0.0  0.53  1.0

Hf Hf Al Br
Hf Hf Al Br 0 3 o o o 0 3 o o + 0 2 + o o 0 2 + o + 0 1 o - o 1 3 o + o 1 3 o + + 1 2 + + o 1 2 + + + 2 3 - o o 
Hf2AlBr is T-50 Boron-derived structured and crystallizes in the monoclinic Pm space group. Hf(1) is bonded in a 6-coordinate geometry to two equivalent Hf(1), two equivalent Al(1), and two equivalent Br(1) atoms. There is one shorter (2.11 Å) and one longer (2.92 Å) Hf(1)-Hf(1) bond length. There is one shorter (2.07 Å) and one longer (2.41 Å) Hf(1)-Al(1) bond length. There is one shorter (2.07 Å) and one longer (2.41 Å) Hf(1)-Br(1) bond length. Al(1) is bonded in a 6-coordinate geometry to four equivalent Hf(1) and two equivalent Br(1) atoms. There is one shorter (2.35 Å) and one longer (2.68 Å) Al(1)-Br(1) bond length. Br(1) is bonded in a distorted hexagonal planar geometry to four equivalent Hf(1) and two equivalent Al(1) atoms.