data_HfBeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeBr2
_chemical_formula_sum   'Hf1 Be1 Br2'
_cell_volume   91.94
_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  0.0  0.0  0.3  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.63  0.63  0.68  1.0
  Br  Br2  1  0.63  0.63  0.93  1.0

data_HfBeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfBeBr2
_chemical_formula_sum   'Hf2 Be2 Br4'
_cell_volume   183.88
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.3  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.13  0.5  0.68  1.0
  Br  Br3  2  0.13  0.5  0.93  1.0

Hf Be Br Br
Hf Be Br Br 0 0 + o o 0 0 o + o 0 1 o o o 1 3 - - - 2 3 o o o 
BeHfBr2 crystallizes in the monoclinic Cm space group. Be(1) is bonded in a 1-coordinate geometry to one Hf(1) and three equivalent Br(2) atoms. The Be(1)-Hf(1) bond length is 2.62 Å. There is one shorter (1.79 Å) and two longer (2.47 Å) Be(1)-Br(2) bond lengths. Hf(1) is bonded in a distorted single-bond geometry to one Be(1) and one Br(1) atom. The Hf(1)-Br(1) bond length is 3.64 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 150 degrees geometry to one Hf(1) and one Br(2) atom. The Br(1)-Br(2) bond length is 2.17 Å. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to three equivalent Be(1) and one Br(1) atom.