data_K2CaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   6.78
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   95.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaPb
_chemical_formula_sum   'K2 Ca1 Pb1'
_cell_volume   167.04
_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  K1  1  0.64  0.39  0.4  1.0
  K  K2  1  0.83  0.39  0.63  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.74  0.0  0.01  1.0

data_K2CaPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   6.06
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaPb
_chemical_formula_sum   'K2 Ca1 Pb1'
_cell_volume   167.04
_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  0.17  0.37  0.61  1.0
  K  K1  1  0.36  0.6  0.61  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.26  0.99  0.0  1.0

K K Ca Pb
K K Ca Pb 0 1 o o o 2 3 - o o 