data_KCaZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaZr2
_chemical_formula_sum   'K1 Ca1 Zr2'
_cell_volume   134.11
_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  K1  1  0.0  0.0  0.31  1.0
  Ca  Ca0  1  0.67  0.67  0.49  1.0
  Zr  Zr2  1  0.67  0.67  0.67  1.0
  Zr  Zr3  1  0.0  0.0  0.65  1.0

data_KCaZr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCaZr2
_chemical_formula_sum   'K2 Ca2 Zr4'
_cell_volume   268.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.31  1.0
  Ca  Ca1  2  0.17  0.5  0.49  1.0
  Zr  Zr2  2  0.0  0.0  0.65  1.0
  Zr  Zr3  2  0.17  0.5  0.67  1.0

K Ca Zr Zr
KCaZr2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two KCaZr2 clusters. K(1) is bonded in a distorted single-bond geometry to one Ca(1) atom. The K(1)-Ca(1) bond length is 2.72 Å. Ca(1) is bonded in a 1-coordinate geometry to one K(1), one Zr(1), and one Zr(2) atom. The Ca(1)-Zr(1) bond length is 2.08 Å. The Ca(1)-Zr(2) bond length is 2.49 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Ca(1) atom. In the second Zr site, Zr(2) is bonded in a 1-coordinate geometry to one Ca(1) atom.