data_Hf2ReCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   7.82
_cell_angle_alpha   113.03
_cell_angle_beta   113.03
_cell_angle_gamma   44.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ReCl
_chemical_formula_sum   'Hf2 Re1 Cl1'
_cell_volume   89.45
_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  0.12  0.0  0.9  1.0
  Hf  Hf2  1  0.43  0.0  0.19  1.0
  Re  Re3  1  0.27  0.0  0.54  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Hf2ReCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.24
_cell_length_c   7.29
_cell_angle_alpha   80.64
_cell_angle_beta   77.26
_cell_angle_gamma   67.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ReCl
_chemical_formula_sum   'Hf2 Re1 Cl1'
_cell_volume   89.45
_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  0.0  0.22  0.9  1.0
  Hf  Hf1  1  0.0  0.24  0.19  1.0
  Re  Re2  1  0.0  0.73  0.54  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Hf Hf Re Cl
Hf Hf Re Cl 0 3 o o + 0 1 o o + 0 2 o o o 0 2 - o o 0 2 o - o 1 3 o o o 1 2 o + o 1 2 + o o 1 2 o o o 2 3 o o o 2 3 + o + 2 2 + - o 
Hf2ReCl crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to three equivalent Re(1) and one Cl(1) atom. There are a spread of Hf(1)-Re(1) bond distances ranging from 3.09-3.80 Å. The Hf(1)-Cl(1) bond length is 1.10 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to three equivalent Re(1) and one Cl(1) atom. There are a spread of Hf(2)-Re(1) bond distances ranging from 3.09-3.80 Å. The Hf(2)-Cl(1) bond length is 1.83 Å. Re(1) is bonded in a 8-coordinate geometry to three equivalent Hf(1), three equivalent Hf(2), and two equivalent Re(1) atoms. Both Re(1)-Re(1) bond lengths are 3.22 Å. Cl(1) is bonded in a distorted L-shaped geometry to one Hf(1) and one Hf(2) atom.