data_KLiTaPb
_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   KLiTaPb
_chemical_formula_sum   'K1 Li1 Ta1 Pb1'
_cell_volume   99.53
_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  0.84  0.84  0.84  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.68  0.68  0.68  1.0
  Pb  Pb2  1  0.52  0.52  0.52  1.0

data_KLiTaPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLiTaPb
_chemical_formula_sum   'K3 Li3 Ta3 Pb3'
_cell_volume   298.59
_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  0.16  1.0
  Li  Li1  3  0.0  0.0  -0.0  1.0
  Ta  Ta2  3  0.0  0.0  0.32  1.0
  Pb  Pb3  3  0.0  0.0  0.48  1.0

K Li Ta Pb
K Li Ta Pb 0 2 o o o 0 1 + + + 2 3 o o o 
KLiTaPb crystallizes in the trigonal R3m space group. K(1) is bonded to one Li(1), one Ta(1), and three equivalent Pb(1) atoms to form distorted KLiTaPb3 trigonal bipyramids that share corners with six equivalent K(1)LiTaPb3 trigonal bipyramids,  a cornercorner with one Pb(1)K3Ta trigonal pyramid, and corners with three equivalent Li(1)KTa3 trigonal pyramids. The K(1)-Li(1) bond length is 2.05 Å. The K(1)-Ta(1) bond length is 2.05 Å. All K(1)-Pb(1) bond lengths are 3.01 Å. Li(1) is bonded to one K(1) and three equivalent Ta(1) atoms to form distorted LiKTa3 trigonal pyramids that share corners with three equivalent K(1)LiTaPb3 trigonal bipyramids, corners with six equivalent Li(1)KTa3 trigonal pyramids, and edges with three equivalent Pb(1)K3Ta trigonal pyramids. All Li(1)-Ta(1) bond lengths are 3.01 Å. Ta(1) is bonded in a distorted linear geometry to one K(1), three equivalent Li(1), and one Pb(1) atom. The Ta(1)-Pb(1) bond length is 2.05 Å. Pb(1) is bonded to three equivalent K(1) and one Ta(1) atom to form distorted PbK3Ta trigonal pyramids that share  a cornercorner with one K(1)LiTaPb3 trigonal bipyramid, corners with six equivalent Pb(1)K3Ta trigonal pyramids, and edges with three equivalent Li(1)KTa3 trigonal pyramids.