data_HfZrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   5.19
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   98.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrBr2
_chemical_formula_sum   'Hf1 Zr1 Br2'
_cell_volume   87.49
_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  0.75  0.6  0.66  1.0
  Zr  Zr3  1  0.8  0.0  0.18  1.0
  Br  Br0  1  0.37  0.6  0.02  1.0
  Br  Br1  1  0.51  0.0  0.86  1.0

data_HfZrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.14
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrBr2
_chemical_formula_sum   'Hf1 Zr1 Br2'
_cell_volume   87.49
_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  0.25  0.34  0.4  1.0
  Zr  Zr1  1  0.2  0.82  0.0  1.0
  Br  Br2  1  0.49  0.14  0.0  1.0
  Br  Br3  1  0.63  0.98  0.4  1.0

Hf Zr Br Br
HfZrBr2 crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 3-coordinate geometry to one Br(2) and three equivalent Br(1) atoms. The Hf(1)-Br(2) bond length is 2.50 Å. There are a spread of Hf(1)-Br(1) bond distances ranging from 2.39-3.36 Å. Zr(1) is bonded in a distorted single-bond geometry to one Br(2) and three equivalent Br(1) atoms. The Zr(1)-Br(2) bond length is 1.81 Å. There are a spread of Zr(1)-Br(1) bond distances ranging from 2.61-3.47 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 7-coordinate geometry to three equivalent Hf(1), three equivalent Zr(1), and one Br(2) atom. The Br(1)-Br(2) bond length is 2.33 Å. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Hf(1), one Zr(1), and one Br(1) atom.