data_KCaPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   131.08
_cell_angle_beta   131.08
_cell_angle_gamma   71.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaPb2
_chemical_formula_sum   'K1 Ca1 Pb2'
_cell_volume   131.0
_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  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.01  1.0
  Pb  Pb2  1  0.56  0.0  0.5  1.0
  Pb  Pb3  1  0.0  0.56  0.5  1.0

data_KCaPb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   125.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCaPb2
_chemical_formula_sum   'K2 Ca2 Pb4'
_cell_volume   262.01
_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  0.0  1.0
  Ca  Ca1  2  0.49  0.5  0.99  1.0
  Pb  Pb2  4  0.28  0.22  0.05  1.0

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