data_KBa2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   4.33
_cell_length_c   11.15
_cell_angle_alpha   90.0
_cell_angle_beta   92.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Zr
_chemical_formula_sum   'K1 Ba2 Zr1'
_cell_volume   189.35
_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  K2  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.57  0.16  0.72  1.0
  Ba  Ba1  1  0.89  0.16  0.42  1.0
  Zr  Zr3  1  0.77  0.0  0.57  1.0

data_KBa2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.33
_cell_length_c   11.15
_cell_angle_alpha   90.0
_cell_angle_beta   92.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Zr
_chemical_formula_sum   'K1 Ba2 Zr1'
_cell_volume   189.35
_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
  Ba  Ba1  1  0.57  0.16  0.72  1.0
  Ba  Ba2  1  0.89  0.16  0.42  1.0
  Zr  Zr3  1  0.77  0.0  0.57  1.0

K Ba Ba Zr
K Ba Ba Zr 0 1 - o - 0 1 o o - 0 0 + o o 0 0 o + o 1 3 o o o 2 3 o o o 
KBa2Zr crystallizes in the triclinic P1 space group. K(1) is bonded in a 7-coordinate geometry to four equivalent K(1), one Ba(2), and two equivalent Ba(1) atoms. There are two shorter (3.93 Å) and two longer (4.33 Å) K(1)-K(1) bond lengths. The K(1)-Ba(2) bond length is 4.77 Å. There is one shorter (3.53 Å) and one longer (3.96 Å) K(1)-Ba(1) bond length. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to two equivalent K(1) and one Zr(1) atom. The Ba(1)-Zr(1) bond length is 2.02 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one K(1) and one Zr(1) atom. The Ba(2)-Zr(1) bond length is 1.92 Å. Zr(1) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and one Ba(2) atom.