data_KHf2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   5.49
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Ge
_chemical_formula_sum   'K1 Hf2 Ge1'
_cell_volume   93.69
_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  0.55  0.75  0.0  1.0
  Hf  Hf2  1  0.0  0.75  0.76  1.0
  Ge  Ge0  1  0.55  0.0  0.76  1.0

data_KHf2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.49
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Ge
_chemical_formula_sum   'K1 Hf2 Ge1'
_cell_volume   93.69
_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  -0.0  0.75  0.76  1.0
  Hf  Hf2  1  0.55  0.75  0.0  1.0
  Ge  Ge3  1  0.55  0.0  0.76  1.0

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