data_HfZr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Cl
_chemical_formula_sum   'Hf1 Zr2 Cl1'
_cell_volume   85.83
_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  0.82  0.0  0.37  1.0
  Zr  Zr2  1  0.0  0.0  0.02  1.0
  Zr  Zr3  1  0.82  0.0  0.75  1.0
  Cl  Cl0  1  0.0  0.0  0.55  1.0

data_HfZr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Cl
_chemical_formula_sum   'Hf1 Zr2 Cl1'
_cell_volume   85.83
_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  0.82  0.0  0.37  1.0
  Zr  Zr1  1  0.0  0.0  0.02  1.0
  Zr  Zr2  1  0.82  0.0  0.75  1.0
  Cl  Cl3  1  0.0  0.0  0.55  1.0

Hf Zr Zr Cl
Hf Zr Zr Cl 0 3 + o o 0 1 + o o 1 2 - o - 1 1 o + o 1 1 + o o 2 3 + o o 
HfZr2Cl crystallizes in the triclinic P1 space group. Hf(1) is bonded in a single-bond geometry to one Zr(1) and one Cl(1) atom. The Hf(1)-Zr(1) bond length is 3.23 Å. The Hf(1)-Cl(1) bond length is 1.74 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one Hf(1), one Zr(2), and four equivalent Zr(1) atoms. The Zr(1)-Zr(2) bond length is 2.56 Å. All Zr(1)-Zr(1) bond lengths are 3.16 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Zr(1) and one Cl(1) atom. The Zr(2)-Cl(1) bond length is 1.90 Å. Cl(1) is bonded in a bent 150 degrees geometry to one Hf(1) and one Zr(2) atom.