data_KBaNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaNi4
_chemical_formula_sum   'K1 Ba1 Ni4'
_cell_volume   107.62
_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  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.66  0.66  0.66  1.0
  Ni  Ni2  1  0.72  0.72  0.83  1.0
  Ni  Ni3  1  0.72  0.83  0.72  1.0
  Ni  Ni4  1  0.83  0.72  0.72  1.0
  Ni  Ni5  1  0.83  0.83  0.83  1.0

data_KBaNi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   13.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBaNi4
_chemical_formula_sum   'K3 Ba3 Ni12'
_cell_volume   322.87
_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  0.0  1.0
  Ba  Ba1  3  0.0  0.0  0.34  1.0
  Ni  Ni2  9  0.04  0.08  0.24  1.0
  Ni  Ni3  3  0.0  0.0  0.17  1.0

K Ba Ni Ni Ni Ni
K Ba Ni Ni Ni Ni 0 5 - - - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
KNiBaNi3 is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three nickel;potassium molecules and three BaNi3 clusters. In each BaNi3 cluster, Ba(1) is bonded in a 3-coordinate geometry to three equivalent Ni(1) atoms. All Ba(1)-Ni(1) bond lengths are 1.27 Å. Ni(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Ni(1) atoms. Both Ni(1)-Ni(1) bond lengths are 0.63 Å.