data_HfRe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   3.01
_cell_angle_alpha   104.59
_cell_angle_beta   104.59
_cell_angle_gamma   126.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe2Cl
_chemical_formula_sum   'Hf1 Re2 Cl1'
_cell_volume   68.48
_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  0.62  0.0  0.0  1.0
  Re  Re2  1  0.46  0.37  0.24  1.0
  Re  Re3  1  0.46  0.63  0.24  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_HfRe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.33
_cell_length_c   5.88
_cell_angle_alpha   111.46
_cell_angle_beta   104.59
_cell_angle_gamma   90.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe2Cl
_chemical_formula_sum   'Hf1 Re2 Cl1'
_cell_volume   68.48
_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  0.0  0.62  1.0
  Re  Re1  1  0.61  0.37  0.83  1.0
  Re  Re2  1  0.87  0.63  0.09  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Hf Re Re Cl
Hf Re Re Cl 0 2 o - - 0 2 o - o 0 3 + o o 1 2 o o o 1 3 o o o 2 3 + + + 
HfRe2Cl crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 4-coordinate geometry to one Re(1), two equivalent Re(2), and one Cl(1) atom. The Hf(1)-Re(1) bond length is 2.85 Å. Both Hf(1)-Re(2) bond lengths are 2.19 Å. The Hf(1)-Cl(1) bond length is 2.21 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 1-coordinate geometry to one Hf(1), one Re(2), and one Cl(1) atom. The Re(1)-Re(2) bond length is 1.53 Å. The Re(1)-Cl(1) bond length is 1.94 Å. In the second Re site, Re(2) is bonded in a 4-coordinate geometry to two equivalent Hf(1), one Re(1), and one Cl(1) atom. The Re(2)-Cl(1) bond length is 2.35 Å. Cl(1) is bonded in a 2-coordinate geometry to one Hf(1), one Re(1), and one Re(2) atom.