data_KZrNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   2.88
_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   73.59
_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
  Zr  Zr3  1  0.53  0.53  0.0  1.0
  Ni  Ni1  1  0.0  0.53  0.44  1.0
  Ni  Ni2  1  0.53  0.0  0.44  1.0

data_KZrNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   2.88
_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   147.17
_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  0.0  1.0
  Zr  Zr1  2  0.03  0.5  -0.0  1.0
  Ni  Ni2  4  0.26  0.26  0.44  1.0

K Zr Ni Ni
KZrNi2 crystallizes in the monoclinic Cm space group. K(1) is bonded in a 8-coordinate geometry to eight equivalent Ni(1) atoms. There are a spread of K(1)-Ni(1) bond distances ranging from 2.71-3.11 Å. Zr(1) is bonded in a 8-coordinate geometry to eight equivalent Ni(1) atoms. There are a spread of Zr(1)-Ni(1) bond distances ranging from 2.71-3.11 Å. Ni(1) is bonded in a 10-coordinate geometry to four equivalent K(1), four equivalent Zr(1), and two equivalent Ni(1) atoms. Both Ni(1)-Ni(1) bond lengths are 2.88 Å.