data_BaTiNiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiNiPb
_chemical_formula_sum   'Ba1 Ti1 Ni1 Pb1'
_cell_volume   99.16
_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
  Ba  Ba0  1  0.84  0.84  0.84  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.51  0.51  0.51  1.0
  Pb  Pb2  1  0.67  0.67  0.67  1.0

data_BaTiNiPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaTiNiPb
_chemical_formula_sum   'Ba3 Ti3 Ni3 Pb3'
_cell_volume   297.47
_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
  Ba  Ba0  3  0.0  0.0  0.16  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Ni  Ni2  3  0.0  0.0  0.49  1.0
  Pb  Pb3  3  0.0  0.0  0.33  1.0

Ba Ti Ni Pb
Ba Ti Ni Pb 0 3 o o o 0 1 + + + 2 3 o o o 
BaTiNiPb crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 5-coordinate geometry to one Ti(1), three equivalent Ni(1), and one Pb(1) atom. The Ba(1)-Ti(1) bond length is 2.08 Å. All Ba(1)-Ni(1) bond lengths are 3.00 Å. The Ba(1)-Pb(1) bond length is 2.08 Å. Ti(1) is bonded to one Ba(1) and three equivalent Pb(1) atoms to form distorted TiBaPb3 trigonal pyramids that share  a cornercorner with one Pb(1)BaTi3Ni trigonal bipyramid, corners with six equivalent Ti(1)BaPb3 trigonal pyramids, and edges with three equivalent Ni(1)Ba3Pb trigonal pyramids. All Ti(1)-Pb(1) bond lengths are 3.00 Å. Ni(1) is bonded to three equivalent Ba(1) and one Pb(1) atom to form NiBa3Pb trigonal pyramids that share corners with three equivalent Pb(1)BaTi3Ni trigonal bipyramids, corners with six equivalent Ni(1)Ba3Pb trigonal pyramids, and edges with three equivalent Ti(1)BaPb3 trigonal pyramids. The Ni(1)-Pb(1) bond length is 2.08 Å. Pb(1) is bonded to one Ba(1), three equivalent Ti(1), and one Ni(1) atom to form distorted PbBaTi3Ni trigonal bipyramids that share corners with six equivalent Pb(1)BaTi3Ni trigonal bipyramids,  a cornercorner with one Ti(1)BaPb3 trigonal pyramid, and corners with three equivalent Ni(1)Ba3Pb trigonal pyramids.