data_K2CaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.99
_cell_length_b   13.99
_cell_length_c   13.99
_cell_angle_alpha   17.23
_cell_angle_beta   17.23
_cell_angle_gamma   17.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaPb
_chemical_formula_sum   'K2 Ca1 Pb1'
_cell_volume   209.76
_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  0.0  0.0  0.03  1.0
  K  K2  1  0.0  0.0  0.32  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.67  1.0

data_K2CaPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.26
_cell_length_b   4.19
_cell_length_c   13.99
_cell_angle_alpha   90.0
_cell_angle_beta   99.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2CaPb
_chemical_formula_sum   'K4 Ca2 Pb2'
_cell_volume   419.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.68  1.0
  K  K1  2  0.0  0.0  0.97  1.0
  Ca  Ca2  2  0.0  0.0  0.0  1.0
  Pb  Pb3  2  0.0  0.0  0.33  1.0

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