data_Hf5Zn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.09
_cell_length_b   8.09
_cell_length_c   8.09
_cell_angle_alpha   96.11
_cell_angle_beta   96.11
_cell_angle_gamma   141.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Zn3
_chemical_formula_sum   'Hf10 Zn6'
_cell_volume   308.26
_cell_formula_units_Z   2
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  0.43  0.86  0.0  1.0
  Hf  Hf1  1  0.86  0.38  0.0  1.0
  Hf  Hf2  1  0.41  0.0  0.32  1.0
  Hf  Hf3  1  0.27  0.03  0.0  1.0
  Hf  Hf4  1  0.03  0.55  0.0  1.0
  Hf  Hf5  1  0.38  0.86  0.64  1.0
  Hf  Hf6  1  0.14  0.38  0.64  1.0
  Hf  Hf7  1  0.0  0.41  0.32  1.0
  Hf  Hf8  1  0.55  0.03  0.64  1.0
  Hf  Hf9  1  0.97  0.55  0.64  1.0
  Zn  Zn10  1  0.62  0.78  0.0  1.0
  Zn  Zn11  1  0.0  0.0  0.32  1.0
  Zn  Zn12  1  0.62  0.22  0.64  1.0
  Zn  Zn13  1  0.78  0.19  0.0  1.0
  Zn  Zn14  1  0.0  0.0  0.96  1.0
  Zn  Zn15  1  0.78  0.62  0.64  1.0

data_Hf5Zn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.27
_cell_length_b   8.09
_cell_length_c   8.09
_cell_angle_alpha   83.89
_cell_angle_beta   70.97
_cell_angle_gamma   70.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Zn3
_chemical_formula_sum   'Hf10 Zn6'
_cell_volume   308.26
_cell_formula_units_Z   2
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  0.03  0.0  0.24  1.0
  Hf  Hf1  1  0.09  0.32  0.59  1.0
  Hf  Hf2  1  0.22  0.64  0.52  1.0
  Hf  Hf3  1  0.38  0.0  0.48  1.0
  Hf  Hf4  1  0.39  0.64  0.52  1.0
  Hf  Hf5  1  0.55  0.0  0.48  1.0
  Hf  Hf6  1  0.68  0.32  0.41  1.0
  Hf  Hf7  1  0.74  0.64  0.76  1.0
  Hf  Hf8  1  0.86  -0.0  0.57  1.0
  Hf  Hf9  1  0.91  0.64  0.43  1.0
  Zn  Zn10  1  0.04  0.96  0.0  1.0
  Zn  Zn11  1  0.19  0.0  0.59  1.0
  Zn  Zn12  1  0.58  0.64  0.41  1.0
  Zn  Zn13  1  0.68  0.32  0.0  1.0
  Zn  Zn14  1  0.78  0.0  0.84  1.0
  Zn  Zn15  1  0.99  0.64  0.16  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Zn Zn Zn Zn Zn Zn
Hf5Zn3 crystallizes in the triclinic P1 space group. There are ten inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Zn(1) and one Zn(4) atom. The Hf(1)-Zn(1) bond length is 2.08 Å. The Hf(1)-Zn(4) bond length is 1.78 Å. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Hf(5) and one Zn(4) atom. The Hf(2)-Hf(5) bond length is 0.89 Å. The Hf(2)-Zn(4) bond length is 1.10 Å. In the third Hf site, Hf(3) is bonded in a 1-coordinate geometry to one Zn(2) and one Zn(3) atom. The Hf(3)-Zn(2) bond length is 3.28 Å. The Hf(3)-Zn(3) bond length is 2.46 Å. In the fourth Hf site, Hf(4) is bonded in a single-bond geometry to one Zn(2) and one Zn(5) atom. The Hf(4)-Zn(2) bond length is 3.44 Å. The Hf(4)-Zn(5) bond length is 1.96 Å. In the fifth Hf site, Hf(5) is bonded in a distorted single-bond geometry to one Hf(2) atom. In the sixth Hf site, Hf(6) is bonded in a distorted single-bond geometry to one Hf(7) and one Hf(9) atom. The Hf(6)-Hf(7) bond length is 2.68 Å. The Hf(6)-Hf(9) bond length is 0.89 Å. In the seventh Hf site, Hf(7) is bonded in a 6-coordinate geometry to one Hf(10), one Hf(6), one Hf(8), one Hf(9), one Zn(1), and one Zn(2) atom. The Hf(7)-Hf(10) bond length is 2.58 Å. The Hf(7)-Hf(8) bond length is 2.81 Å. The Hf(7)-Hf(9) bond length is 3.12 Å. The Hf(7)-Zn(1) bond length is 3.16 Å. The Hf(7)-Zn(2) bond length is 3.08 Å. In the eighth Hf site, Hf(8) is bonded in a 1-coordinate geometry to one Hf(7), one Zn(2), and one Zn(4) atom. The Hf(8)-Zn(2) bond length is 3.28 Å. The Hf(8)-Zn(4) bond length is 2.46 Å. In the ninth Hf site, Hf(9) is bonded in a distorted single-bond geometry to one Hf(6), one Hf(7), and one Zn(3) atom. The Hf(9)-Zn(3) bond length is 1.10 Å. In the tenth Hf site, Hf(10) is bonded in a 2-coordinate geometry to one Hf(7), one Zn(3), and one Zn(6) atom. The Hf(10)-Zn(3) bond length is 1.78 Å. The Hf(10)-Zn(6) bond length is 2.08 Å. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 1-coordinate geometry to one Hf(1), one Hf(7), and one Zn(2) atom. The Zn(1)-Zn(2) bond length is 2.81 Å. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to one Hf(3), one Hf(4), one Hf(7), one Hf(8), one Zn(1), and one Zn(5) atom. The Zn(2)-Zn(5) bond length is 2.93 Å. In the third Zn site, Zn(3) is bonded in a 2-coordinate geometry to one Hf(10), one Hf(3), and one Hf(9) atom. In the fourth Zn site, Zn(4) is bonded in a 2-coordinate geometry to one Hf(1), one Hf(2), and one Hf(8) atom. In the fifth Zn site, Zn(5) is bonded in a distorted single-bond geometry to one Hf(4) and one Zn(2) atom. In the sixth Zn site, Zn(6) is bonded in a single-bond geometry to one Hf(10) atom.