data_Zr4Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Zn
_chemical_formula_sum   'Zr8 Zn2'
_cell_volume   254.23
_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
  Zr  Zr0  1  0.97  0.97  0.97  1.0
  Zr  Zr1  1  0.09  0.09  0.97  1.0
  Zr  Zr2  1  0.09  0.97  0.09  1.0
  Zr  Zr3  1  0.49  0.49  0.6  1.0
  Zr  Zr4  1  0.6  0.6  0.6  1.0
  Zr  Zr5  1  0.97  0.09  0.09  1.0
  Zr  Zr6  1  0.49  0.6  0.49  1.0
  Zr  Zr7  1  0.6  0.49  0.49  1.0
  Zn  Zn8  1  0.0  0.0  0.0  1.0
  Zn  Zn9  1  0.51  0.51  0.51  1.0

data_Zr4Zn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   17.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr4Zn
_chemical_formula_sum   'Zr24 Zn6'
_cell_volume   762.7
_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
  Zr  Zr0  9  0.04  0.08  0.48  1.0
  Zr  Zr1  9  0.08  0.04  0.95  1.0
  Zr  Zr2  3  0.0  0.0  0.03  1.0
  Zr  Zr3  3  0.0  0.0  0.4  1.0
  Zn  Zn4  3  0.0  0.0  0.0  1.0
  Zn  Zn5  3  0.0  0.0  0.49  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zn Zn
Zr4Zn is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of six Zr4Zn clusters. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Zn(1) atom. The Zr(1)-Zn(1) bond length is 0.50 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Zn(1) atom. The Zr(2)-Zn(1) bond length is 0.94 Å. Zn(1) is bonded in a 4-coordinate geometry to one Zr(1) and three equivalent Zr(2) atoms.