data_KZr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05
_cell_length_b   9.05
_cell_length_c   9.05
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr4
_chemical_formula_sum   'K4 Zr16'
_cell_volume   571.27
_cell_formula_units_Z   4
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
  K  K0  1  0.27  0.27  0.27  1.0
  K  K1  1  0.04  0.96  0.96  1.0
  K  K2  1  0.96  0.04  0.96  1.0
  K  K3  1  0.96  0.96  0.04  1.0
  Zr  Zr4  1  0.15  0.15  0.15  1.0
  Zr  Zr5  1  0.92  0.08  0.08  1.0
  Zr  Zr6  1  0.08  0.92  0.08  1.0
  Zr  Zr7  1  0.08  0.08  0.92  1.0
  Zr  Zr8  1  0.0  0.0  0.69  1.0
  Zr  Zr9  1  0.0  0.0  0.76  1.0
  Zr  Zr10  1  0.0  0.69  0.0  1.0
  Zr  Zr11  1  0.0  0.76  0.0  1.0
  Zr  Zr12  1  0.69  0.0  0.0  1.0
  Zr  Zr13  1  0.76  0.0  0.0  1.0
  Zr  Zr14  1  0.23  0.0  0.61  1.0
  Zr  Zr15  1  0.0  0.23  0.61  1.0
  Zr  Zr16  1  0.0  0.61  0.23  1.0
  Zr  Zr17  1  0.23  0.61  0.0  1.0
  Zr  Zr18  1  0.61  0.23  0.0  1.0
  Zr  Zr19  1  0.61  0.0  0.23  1.0

data_KZr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.78
_cell_length_b   14.78
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZr4
_chemical_formula_sum   'K12 Zr48'
_cell_volume   1713.81
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  K  K0  9  0.06  0.03  0.99  1.0
  K  K1  3  0.0  0.0  0.27  1.0
  Zr  Zr2  18  -0.0  0.39  0.61  1.0
  Zr  Zr3  9  0.05  0.1  0.03  1.0
  Zr  Zr4  9  0.08  0.16  0.92  1.0
  Zr  Zr5  9  0.1  0.21  0.9  1.0
  Zr  Zr6  3  0.0  0.0  0.15  1.0

K K K K Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr
K K K K Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr 0 4 o o o 1 7 o + o 1 2 - + o 1 3 - o + 1 6 o o + 2 5 o o + 2 3 o - + 2 7 + o o 3 5 o + o 3 6 + o o 5 13 o o o 6 11 o o o 7 9 o o o 8 9 o o o 8 14 o o o 8 15 o o o 9 14 o o o 9 15 o o o 10 11 o o o 10 16 o o o 10 17 o o o 11 16 o o o 11 17 o o o 12 13 o o o 12 18 o o o 12 19 o o o 13 18 o o o 13 19 o o o 
KZr(KZr5)3 is Cubic alpha N2-like structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three KZr clusters and three KZr5 clusters. In each KZr cluster, K(1) is bonded in a single-bond geometry to one Zr(1) atom. The K(1)-Zr(1) bond length is 1.09 Å. Zr(1) is bonded in a distorted single-bond geometry to one K(1) atom. In each KZr5 cluster, K(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Zr(2) atoms. Both K(2)-Zr(2) bond lengths are 1.21 Å. There are four inequivalent Zr sites. In the first Zr site, Zr(2) is bonded in a 3-coordinate geometry to two equivalent K(2) and one Zr(4) atom. The Zr(2)-Zr(4) bond length is 1.19 Å. In the second Zr site, Zr(3) is bonded in a distorted single-bond geometry to one Zr(4) and two equivalent Zr(5) atoms. The Zr(3)-Zr(4) bond length is 0.63 Å. Both Zr(3)-Zr(5) bond lengths are 2.39 Å. In the third Zr site, Zr(4) is bonded in a distorted bent 150 degrees geometry to one Zr(2) and one Zr(3) atom. In the fourth Zr site, Zr(5) is bonded in a 1-coordinate geometry to one Zr(3) atom.