data_KTiPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   4.75
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   92.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiPb2
_chemical_formula_sum   'K1 Ti1 Pb2'
_cell_volume   134.32
_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  0.79  0.0  0.59  1.0
  Ti  Ti3  1  0.21  0.37  0.76  1.0
  Pb  Pb1  1  0.82  0.37  0.33  1.0
  Pb  Pb2  1  0.87  0.0  0.19  1.0

data_KTiPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.75
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   92.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiPb2
_chemical_formula_sum   'K1 Ti1 Pb2'
_cell_volume   134.32
_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  0.79  0.0  0.59  1.0
  Ti  Ti1  1  0.21  0.37  0.76  1.0
  Pb  Pb2  1  0.82  0.37  0.33  1.0
  Pb  Pb3  1  0.87  0.0  0.19  1.0

K Ti Pb Pb
K Ti Pb Pb 0 1 o o o 0 1 + o o 0 0 + o o 0 2 o o o 1 1 + o o 2 3 o o o 