data_KHf2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   130.71
_cell_angle_beta   130.71
_cell_angle_gamma   72.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Pb
_chemical_formula_sum   'K1 Hf2 Pb1'
_cell_volume   104.49
_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  K2  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.0  0.0  0.61  1.0
  Hf  Hf1  1  0.0  0.38  0.31  1.0
  Pb  Pb3  1  0.38  0.0  0.31  1.0

data_KHf2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   5.71
_cell_angle_alpha   114.64
_cell_angle_beta   114.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Pb
_chemical_formula_sum   'K1 Hf2 Pb1'
_cell_volume   104.49
_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  0.0  1.0
  Hf  Hf1  1  0.61  0.61  0.61  1.0
  Hf  Hf2  1  0.92  0.31  0.92  1.0
  Pb  Pb3  1  0.31  0.92  0.92  1.0

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