data_Hf2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2RuCl
_chemical_formula_sum   'Hf2 Ru1 Cl1'
_cell_volume   75.14
_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  0.56  0.56  0.19  1.0
  Hf  Hf2  1  0.56  0.56  0.54  1.0
  Ru  Ru3  1  0.0  0.0  0.87  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Hf2RuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2RuCl
_chemical_formula_sum   'Hf4 Ru2 Cl2'
_cell_volume   150.29
_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  0.06  0.5  0.19  1.0
  Hf  Hf1  2  0.06  0.5  0.54  1.0
  Ru  Ru2  2  0.0  0.0  0.87  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Hf Hf Ru Cl
Hf2RuCl crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to one Hf(2) and four equivalent Cl(1) atoms. The Hf(1)-Hf(2) bond length is 2.73 Å. There are a spread of Hf(1)-Cl(1) bond distances ranging from 2.43-2.86 Å. In the second Hf site, Hf(2) is bonded in a 9-coordinate geometry to one Hf(1), four equivalent Hf(2), and four equivalent Ru(1) atoms. All Hf(2)-Hf(2) bond lengths are 3.12 Å. There are a spread of Hf(2)-Ru(1) bond distances ranging from 3.17-3.51 Å. Ru(1) is bonded in a single-bond geometry to four equivalent Hf(2) and one Cl(1) atom. The Ru(1)-Cl(1) bond length is 1.04 Å. Cl(1) is bonded in a distorted single-bond geometry to four equivalent Hf(1) and one Ru(1) atom.