data_HfZr7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61
_cell_length_b   6.44
_cell_length_c   6.1
_cell_angle_alpha   74.69
_cell_angle_beta   54.72
_cell_angle_gamma   50.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr7
_chemical_formula_sum   'Hf1 Zr7'
_cell_volume   186.17
_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  0.22  0.18  0.0  1.0
  Zr  Zr1  1  0.22  0.18  0.58  1.0
  Zr  Zr2  1  0.83  0.18  0.37  1.0
  Zr  Zr3  1  0.61  0.18  0.37  1.0
  Zr  Zr4  1  0.83  0.77  0.51  1.0
  Zr  Zr5  1  0.61  0.59  0.93  1.0
  Zr  Zr6  1  0.22  0.58  0.72  1.0
  Zr  Zr7  1  0.22  0.77  0.72  1.0

data_HfZr7
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.44
_cell_angle_alpha   105.31
_cell_angle_beta   105.31
_cell_angle_gamma   116.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr7
_chemical_formula_sum   'Hf1 Zr7'
_cell_volume   186.17
_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  0.6  0.82  0.6  1.0
  Zr  Zr1  1  0.02  0.82  0.6  1.0
  Zr  Zr2  1  0.28  0.23  0.01  1.0
  Zr  Zr3  1  0.47  0.42  0.19  1.0
  Zr  Zr4  1  0.62  0.82  0.99  1.0
  Zr  Zr5  1  0.84  0.82  0.21  1.0
  Zr  Zr6  1  0.87  0.41  0.8  1.0
  Zr  Zr7  1  0.89  0.23  0.4  1.0

Hf Zr Zr Zr Zr Zr Zr Zr
Hf Zr Zr Zr Zr Zr Zr Zr 0 2 - o o 0 5 o - - 0 6 o o - 0 1 o o - 1 7 o - o 1 5 - o o 1 6 o o o 1 3 o o o 2 3 o o o 2 4 o - o 3 4 o - o 3 5 o o - 4 5 o o o 5 7 o o o 6 7 o o o 
HfZr7 crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Zr(5), one Zr(6), and two equivalent Zr(4) atoms. The Hf(1)-Zr(1) bond length is 2.56 Å. The Hf(1)-Zr(2) bond length is 2.48 Å. The Hf(1)-Zr(5) bond length is 2.91 Å. The Hf(1)-Zr(6) bond length is 2.71 Å. There is one shorter (3.18 Å) and one longer (3.76 Å) Hf(1)-Zr(4) bond length. There are seven inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to one Hf(1), one Zr(3), one Zr(4), one Zr(5), and one Zr(7) atom. The Zr(1)-Zr(3) bond length is 2.46 Å. The Zr(1)-Zr(4) bond length is 3.12 Å. The Zr(1)-Zr(5) bond length is 3.01 Å. The Zr(1)-Zr(7) bond length is 2.53 Å. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one Hf(1), one Zr(3), and one Zr(4) atom. The Zr(2)-Zr(3) bond length is 1.69 Å. The Zr(2)-Zr(4) bond length is 2.56 Å. In the third Zr site, Zr(3) is bonded in a 1-coordinate geometry to one Zr(1), one Zr(2), one Zr(4), and one Zr(5) atom. The Zr(3)-Zr(4) bond length is 2.32 Å. The Zr(3)-Zr(5) bond length is 3.24 Å. In the fourth Zr site, Zr(4) is bonded in a 7-coordinate geometry to two equivalent Hf(1), one Zr(1), one Zr(2), one Zr(3), one Zr(5), and one Zr(6) atom. The Zr(4)-Zr(5) bond length is 2.58 Å. The Zr(4)-Zr(6) bond length is 3.33 Å. In the fifth Zr site, Zr(5) is bonded in a 5-coordinate geometry to one Hf(1), one Zr(1), one Zr(3), one Zr(4), and one Zr(7) atom. The Zr(5)-Zr(7) bond length is 3.29 Å. In the sixth Zr site, Zr(6) is bonded in a distorted single-bond geometry to one Hf(1), one Zr(4), and one Zr(7) atom. The Zr(6)-Zr(7) bond length is 1.22 Å. In the seventh Zr site, Zr(7) is bonded in a distorted single-bond geometry to one Zr(1), one Zr(5), and one Zr(6) atom.