data_K2HfPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   5.62
_cell_angle_alpha   101.18
_cell_angle_beta   101.18
_cell_angle_gamma   28.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HfPb
_chemical_formula_sum   'K2 Hf1 Pb1'
_cell_volume   127.12
_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  0.96  0.0  0.43  1.0
  K  K2  1  0.38  0.0  0.08  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.17  0.0  0.75  1.0

data_K2HfPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   5.62
_cell_length_c   6.95
_cell_angle_alpha   101.18
_cell_angle_beta   104.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HfPb
_chemical_formula_sum   'K2 Hf1 Pb1'
_cell_volume   127.12
_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  0.08  0.38  1.0
  K  K1  1  0.0  0.43  0.96  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.75  0.17  1.0

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