data_KZrCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrCl4
_chemical_formula_sum   'K1 Zr1 Cl4'
_cell_volume   152.05
_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
  K  K4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.12  0.12  0.12  1.0
  Cl  Cl0  1  0.18  0.18  0.29  1.0
  Cl  Cl1  1  0.18  0.29  0.18  1.0
  Cl  Cl2  1  0.29  0.18  0.18  1.0
  Cl  Cl3  1  0.29  0.29  0.29  1.0

data_KZrCl4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   14.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZrCl4
_chemical_formula_sum   'K3 Zr3 Cl12'
_cell_volume   456.15
_cell_formula_units_Z   3
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
  K  K0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.88  1.0
  Cl  Cl2  9  0.03  0.07  0.78  1.0
  Cl  Cl3  3  0.0  0.0  0.71  1.0

K Zr Cl Cl Cl Cl
KZrCl4 crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to one Zr(1), three equivalent Cl(1), and three equivalent Cl(2) atoms. The K(1)-Zr(1) bond length is 1.73 Å. All K(1)-Cl(1) bond lengths are 3.52 Å. All K(1)-Cl(2) bond lengths are 3.52 Å. Zr(1) is bonded in a distorted rectangular see-saw-like geometry to one K(1) and three equivalent Cl(1) atoms. All Zr(1)-Cl(1) bond lengths are 1.52 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a 6-coordinate geometry to three equivalent K(1) and three equivalent Cl(1) atoms. All Cl(2)-Cl(1) bond lengths are 1.09 Å. In the second Cl site, Cl(1) is bonded in a distorted pentagonal planar geometry to one K(1), one Zr(1), one Cl(2), and two equivalent Cl(1) atoms. Both Cl(1)-Cl(1) bond lengths are 0.63 Å.