data_HfZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2
_chemical_formula_sum   'Hf2 Zn4'
_cell_volume   99.5
_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  Hf4  1  0.84  0.84  0.84  1.0
  Hf  Hf5  1  0.0  0.0  0.0  1.0
  Zn  Zn0  1  0.76  0.76  0.6  1.0
  Zn  Zn1  1  0.76  0.6  0.76  1.0
  Zn  Zn2  1  0.6  0.6  0.6  1.0
  Zn  Zn3  1  0.6  0.76  0.76  1.0

data_HfZn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfZn2
_chemical_formula_sum   'Hf6 Zn12'
_cell_volume   298.51
_cell_formula_units_Z   6
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
  Hf  Hf1  3  0.0  0.0  0.16  1.0
  Zn  Zn2  9  0.11  0.05  0.3  1.0
  Zn  Zn3  3  0.0  0.0  0.4  1.0

Hf Hf Zn Zn Zn Zn
HfZn2 crystallizes in the trigonal R3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 7-coordinate geometry to one Hf(2), three equivalent Zn(1), and three equivalent Zn(2) atoms. The Hf(1)-Hf(2) bond length is 2.05 Å. All Hf(1)-Zn(1) bond lengths are 1.78 Å. All Hf(1)-Zn(2) bond lengths are 3.22 Å. In the second Hf site, Hf(2) is bonded in a distorted tetrahedral geometry to one Hf(1) and three equivalent Zn(1) atoms. All Hf(2)-Zn(1) bond lengths are 2.57 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one Hf(1), one Hf(2), one Zn(2), and two equivalent Zn(1) atoms. The Zn(1)-Zn(2) bond length is 1.45 Å. Both Zn(1)-Zn(1) bond lengths are 0.84 Å. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to three equivalent Hf(1) and three equivalent Zn(1) atoms.