data_KHf2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   12.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Cd
_chemical_formula_sum   'K1 Hf2 Cd1'
_cell_volume   102.92
_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  K3  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.59  0.0  0.81  1.0
  Hf  Hf2  1  0.59  0.0  0.47  1.0
  Cd  Cd0  1  0.0  0.0  0.14  1.0

data_KHf2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   12.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Cd
_chemical_formula_sum   'K1 Hf2 Cd1'
_cell_volume   102.92
_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  0.59  0.0  0.47  1.0
  Hf  Hf2  1  0.59  0.0  0.81  1.0
  Cd  Cd3  1  0.0  0.0  0.14  1.0

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