data_KLa2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   12.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Zr
_chemical_formula_sum   'K1 La2 Zr1'
_cell_volume   152.07
_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  K0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.41  0.0  0.76  1.0
  La  La2  1  0.41  0.0  0.39  1.0
  Zr  Zr3  1  0.0  0.0  0.07  1.0

data_KLa2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   12.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Zr
_chemical_formula_sum   'K1 La2 Zr1'
_cell_volume   152.07
_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  K0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.41  0.0  0.39  1.0
  La  La2  1  0.41  0.0  0.76  1.0
  Zr  Zr3  1  0.0  0.0  0.07  1.0

K La La Zr
KLa2Zr crystallizes in the triclinic P1 space group. K(1) is bonded in a single-bond geometry to two equivalent La(1) and one Zr(1) atom. There is one shorter (3.29 Å) and one longer (3.63 Å) K(1)-La(1) bond length. The K(1)-Zr(1) bond length is 0.88 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to two equivalent K(1), one La(2), and four equivalent La(1) atoms. The La(1)-La(2) bond length is 4.47 Å. All La(1)-La(1) bond lengths are 3.54 Å. In the second La site, La(2) is bonded to one La(1), four equivalent La(2), and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing LaLa5Zr2 pentagonal bipyramids. All La(2)-La(2) bond lengths are 3.54 Å. There is one shorter (4.10 Å) and one longer (4.38 Å) La(2)-Zr(1) bond length. Zr(1) is bonded in a single-bond geometry to one K(1) and two equivalent La(2) atoms.