data_KNi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNi2Cl
_chemical_formula_sum   'K1 Ni2 Cl1'
_cell_volume   75.86
_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  K1  1  0.04  0.04  0.04  1.0
  Ni  Ni2  1  0.36  0.36  0.36  1.0
  Ni  Ni3  1  0.68  0.68  0.68  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_KNi2Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   11.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNi2Cl
_chemical_formula_sum   'K3 Ni6 Cl3'
_cell_volume   227.57
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.96  1.0
  Ni  Ni1  3  0.0  0.0  0.32  1.0
  Ni  Ni2  3  0.0  0.0  0.64  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

K Ni Ni Cl
KNi2Cl crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to three equivalent Ni(2), four equivalent Ni(1), and one Cl(1) atom. All K(1)-Ni(2) bond lengths are 2.76 Å. There are three shorter (2.75 Å) and one longer (3.73 Å) K(1)-Ni(1) bond length. The K(1)-Cl(1) bond length is 0.46 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted q6 geometry to four equivalent K(1), three equivalent Ni(2), and three equivalent Cl(1) atoms. All Ni(1)-Ni(2) bond lengths are 2.75 Å. All Ni(1)-Cl(1) bond lengths are 2.76 Å. In the second Ni site, Ni(2) is bonded in a distorted q6 geometry to three equivalent K(1), three equivalent Ni(1), and three equivalent Cl(1) atoms. All Ni(2)-Cl(1) bond lengths are 2.75 Å. Cl(1) is bonded in a single-bond geometry to one K(1), three equivalent Ni(1), and three equivalent Ni(2) atoms.