data_HfReCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReCl2
_chemical_formula_sum   'Hf1 Re1 Cl2'
_cell_volume   64.57
_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  0.0  0.0  0.0  1.0
  Re  Re3  1  0.18  0.18  0.18  1.0
  Cl  Cl0  1  0.59  0.59  0.59  1.0
  Cl  Cl1  1  0.78  0.78  0.78  1.0

data_HfReCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   11.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfReCl2
_chemical_formula_sum   'Hf3 Re3 Cl6'
_cell_volume   193.71
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Re  Re1  3  0.0  0.0  0.82  1.0
  Cl  Cl2  3  0.0  0.0  0.22  1.0
  Cl  Cl3  3  0.0  0.0  0.41  1.0

Hf Re Cl Cl
Hf Re Cl Cl 0 3 - - - 0 1 o o o 2 3 o o o 
HfReCl2 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 11-coordinate geometry to four equivalent Re(1), three equivalent Cl(1), and four equivalent Cl(2) atoms. There is one shorter (2.03 Å) and three longer (3.08 Å) Hf(1)-Re(1) bond lengths. All Hf(1)-Cl(1) bond lengths are 2.73 Å. There is one shorter (2.47 Å) and three longer (2.87 Å) Hf(1)-Cl(2) bond lengths. Re(1) is bonded in a 7-coordinate geometry to four equivalent Hf(1), three equivalent Cl(1), and three equivalent Cl(2) atoms. All Re(1)-Cl(1) bond lengths are 2.73 Å. All Re(1)-Cl(2) bond lengths are 2.73 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent Hf(1), three equivalent Re(1), and one Cl(2) atom to form distorted edge-sharing ClHf3Re3Cl hexagonal pyramids. The Cl(1)-Cl(2) bond length is 2.03 Å. In the second Cl site, Cl(2) is bonded in a 8-coordinate geometry to four equivalent Hf(1), three equivalent Re(1), and one Cl(1) atom.