data_KZrNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrNi2
_chemical_formula_sum   'K1 Zr1 Ni2'
_cell_volume   87.79
_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  0.63  1.0
  Zr  Zr3  1  0.63  0.63  0.16  1.0
  Ni  Ni1  1  0.63  0.63  0.79  1.0
  Ni  Ni2  1  0.0  0.0  0.85  1.0

data_KZrNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KZrNi2
_chemical_formula_sum   'K2 Zr2 Ni4'
_cell_volume   175.58
_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  0.63  1.0
  Zr  Zr1  2  0.13  0.5  0.16  1.0
  Ni  Ni2  2  0.0  0.0  0.85  1.0
  Ni  Ni3  2  0.13  0.5  0.79  1.0

K Zr Ni Ni
KZrNi2 crystallizes in the monoclinic Cm space group. K(1) is bonded in a 1-coordinate geometry to one Zr(1), one Ni(2), and four equivalent Ni(1) atoms. The K(1)-Zr(1) bond length is 4.27 Å. The K(1)-Ni(2) bond length is 1.84 Å. There are a spread of K(1)-Ni(1) bond distances ranging from 2.18-3.19 Å. Zr(1) is bonded in a 9-coordinate geometry to one K(1), four equivalent Zr(1), one Ni(1), and three equivalent Ni(2) atoms. All Zr(1)-Zr(1) bond lengths are 3.26 Å. The Zr(1)-Ni(1) bond length is 3.02 Å. There is one shorter (3.06 Å) and two longer (3.47 Å) Zr(1)-Ni(2) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to four equivalent K(1), one Zr(1), and four equivalent Ni(2) atoms. There are a spread of Ni(1)-Ni(2) bond distances ranging from 1.78-2.93 Å. In the second Ni site, Ni(2) is bonded in a distorted single-bond geometry to one K(1), three equivalent Zr(1), and four equivalent Ni(1) atoms.