data_NiPb3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPb3I
_chemical_formula_sum   'Ni1 Pb3 I1'
_cell_volume   149.19
_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
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.0  0.65  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.65  1.0
  Pb  Pb2  1  0.65  0.0  0.0  1.0
  I  I3  1  0.65  0.65  0.65  1.0

data_NiPb3I
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.5
_cell_length_b   7.5
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiPb3I
_chemical_formula_sum   'Ni3 Pb9 I3'
_cell_volume   447.58
_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
  Ni  Ni0  3  0.0  0.0  0.0  1.0
  Pb  Pb1  9  0.1  0.55  0.55  1.0
  I  I2  3  0.0  0.0  0.65  1.0

Ni Pb Pb Pb I
Ni Pb Pb Pb I 0 3 - o o 0 1 o - o 0 2 o o - 1 4 - o - 2 4 - - o 3 4 o - - 
NiPb3I is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three NiPb3I clusters. Ni(1) is bonded in a distorted T-shaped geometry to three equivalent Pb(1) atoms. All Ni(1)-Pb(1) bond lengths are 1.85 Å. Pb(1) is bonded in a distorted single-bond geometry to one Ni(1) and one I(1) atom. The Pb(1)-I(1) bond length is 2.61 Å. I(1) is bonded in a 3-coordinate geometry to three equivalent Pb(1) atoms.