data_KTaPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaPb2
_chemical_formula_sum   'K1 Ta1 Pb2'
_cell_volume   105.58
_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  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.62  0.0  0.0  1.0
  Pb  Pb1  1  0.81  0.3  0.59  1.0
  Pb  Pb2  1  0.81  0.7  0.59  1.0

data_KTaPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   103.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaPb2
_chemical_formula_sum   'K1 Ta1 Pb2'
_cell_volume   105.58
_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  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.62  0.0  1.0
  Pb  Pb2  1  0.59  0.81  0.3  1.0
  Pb  Pb3  1  0.59  0.81  0.7  1.0

K Ta Pb Pb
K Ta Pb Pb 0 3 - - - 0 3 - - o 0 2 - o - 0 1 - o o 1 3 o - - 1 2 o o - 1 2 o o o 2 3 o o o 
KTaPb2 crystallizes in the triclinic P1 space group. K(1) is bonded in a 6-coordinate geometry to two equivalent Ta(1), two equivalent Pb(1), and two equivalent Pb(2) atoms. There is one shorter (2.23 Å) and one longer (3.62 Å) K(1)-Ta(1) bond length. There is one shorter (2.63 Å) and one longer (2.94 Å) K(1)-Pb(1) bond length. There is one shorter (2.25 Å) and one longer (2.62 Å) K(1)-Pb(2) bond length. Ta(1) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Pb(1), and two equivalent Pb(2) atoms. There is one shorter (2.25 Å) and one longer (2.62 Å) Ta(1)-Pb(1) bond length. There is one shorter (2.63 Å) and one longer (2.94 Å) Ta(1)-Pb(2) bond length. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Ta(1), and one Pb(2) atom. The Pb(1)-Pb(2) bond length is 2.37 Å. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Ta(1), and one Pb(1) atom.