data_HfNb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.95
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNb2Br
_chemical_formula_sum   'Hf1 Nb2 Br1'
_cell_volume   79.37
_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  Hf1  1  0.51  0.0  0.57  1.0
  Nb  Nb2  1  0.32  0.48  0.79  1.0
  Nb  Nb3  1  0.71  0.48  0.36  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_HfNb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.95
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNb2Br
_chemical_formula_sum   'Hf1 Nb2 Br1'
_cell_volume   79.37
_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  0.51  0.0  0.57  1.0
  Nb  Nb1  1  0.32  0.48  0.79  1.0
  Nb  Nb2  1  0.71  0.48  0.36  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Hf Nb Nb Br
HfNb2Br crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 8-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), and four equivalent Br(1) atoms. There is one shorter (2.68 Å) and one longer (2.89 Å) Hf(1)-Nb(1) bond length. There is one shorter (2.68 Å) and one longer (2.89 Å) Hf(1)-Nb(2) bond length. There are a spread of Hf(1)-Br(1) bond distances ranging from 2.65-3.33 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to two equivalent Hf(1), one Nb(2), and two equivalent Br(1) atoms. The Nb(1)-Nb(2) bond length is 2.54 Å. There is one shorter (2.80 Å) and one longer (2.99 Å) Nb(1)-Br(1) bond length. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to two equivalent Hf(1), one Nb(1), and two equivalent Br(1) atoms. There is one shorter (3.13 Å) and one longer (3.31 Å) Nb(2)-Br(1) bond length. Br(1) is bonded in a 8-coordinate geometry to four equivalent Hf(1), two equivalent Nb(1), and two equivalent Nb(2) atoms.