data_KTiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiPb
_chemical_formula_sum   'K1 Ti1 Pb1'
_cell_volume   87.16
_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
  K  K0  1  0.0  0.0  0.04  1.0
  Ti  Ti2  1  0.0  0.97  0.49  1.0
  Pb  Pb1  1  0.7  0.98  0.14  1.0

data_KTiPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiPb
_chemical_formula_sum   'K1 Ti1 Pb1'
_cell_volume   87.16
_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
  K  K0  1  0.0  0.0  0.04  1.0
  Ti  Ti1  1  0.0  0.97  0.49  1.0
  Pb  Pb2  1  0.7  0.98  0.14  1.0

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