data_KZrSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.25
_cell_length_b   9.25
_cell_length_c   9.25
_cell_angle_alpha   159.64
_cell_angle_beta   152.51
_cell_angle_gamma   34.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrSb2
_chemical_formula_sum   'K1 Zr1 Sb2'
_cell_volume   126.89
_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  0.27  1.0
  Zr  Zr3  1  0.63  0.0  0.06  1.0
  Sb  Sb1  1  0.63  0.0  0.52  1.0
  Sb  Sb2  1  0.0  0.0  0.65  1.0

data_KZrSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.39
_cell_length_c   9.25
_cell_angle_alpha   103.74
_cell_angle_beta   100.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrSb2
_chemical_formula_sum   'K1 Zr1 Sb2'
_cell_volume   126.89
_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  0.27  0.27  1.0
  Zr  Zr1  1  0.0  0.06  0.42  1.0
  Sb  Sb2  1  0.0  0.52  0.88  1.0
  Sb  Sb3  1  0.0  0.65  0.65  1.0

K Zr Sb Sb
K Zr Sb Sb 0 1 - o o 2 3 + o o 
KZrSb2 crystallizes in the triclinic P1 space group. K(1) is bonded in a single-bond geometry to one Zr(1) and one Sb(1) atom. The K(1)-Zr(1) bond length is 1.84 Å. The K(1)-Sb(1) bond length is 4.00 Å. Zr(1) is bonded in a distorted single-bond geometry to one K(1) and two equivalent Sb(2) atoms. There is one shorter (2.96 Å) and one longer (3.08 Å) Zr(1)-Sb(2) bond length. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 4-coordinate geometry to one K(1), one Sb(2), and two equivalent Sb(1) atoms. The Sb(1)-Sb(2) bond length is 2.36 Å. Both Sb(1)-Sb(1) bond lengths are 3.27 Å. In the second Sb site, Sb(2) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Sb(1) atom.