data_HfRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   131.6
_cell_angle_beta   131.6
_cell_angle_gamma   70.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRuBr2
_chemical_formula_sum   'Hf1 Ru1 Br2'
_cell_volume   76.97
_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  0.13  0.0  0.12  1.0
  Ru  Ru3  1  0.0  0.0  0.24  1.0
  Br  Br0  1  0.0  0.13  0.12  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_HfRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   5.2
_cell_angle_alpha   114.2
_cell_angle_beta   114.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRuBr2
_chemical_formula_sum   'Hf1 Ru1 Br2'
_cell_volume   76.97
_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  0.88  0.0  0.01  1.0
  Ru  Ru1  1  0.76  0.0  0.76  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.01  0.13  0.01  1.0

Hf Ru Br Br
Hf Ru Br Br 0 3 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 
HfRuBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one HfRuBr2 cluster. Hf(1) is bonded in a single-bond geometry to one Ru(1), one Br(1), and one Br(2) atom. The Hf(1)-Ru(1) bond length is 1.18 Å. The Hf(1)-Br(1) bond length is 0.79 Å. The Hf(1)-Br(2) bond length is 0.54 Å. Ru(1) is bonded in a 2-coordinate geometry to one Hf(1) and one Br(1) atom. The Ru(1)-Br(1) bond length is 1.18 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Hf(1), one Ru(1), and one Br(2) atom. The Br(1)-Br(2) bond length is 0.54 Å. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Hf(1) and one Br(1) atom.