data_KHfGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   2.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfGe2
_chemical_formula_sum   'K1 Hf1 Ge2'
_cell_volume   86.13
_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  Hf2  1  0.46  0.0  0.0  1.0
  Ge  Ge0  1  0.73  0.1  0.48  1.0
  Ge  Ge1  1  0.73  0.9  0.48  1.0

data_KHfGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   101.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfGe2
_chemical_formula_sum   'K1 Hf1 Ge2'
_cell_volume   86.13
_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  0.46  0.0  1.0
  Ge  Ge2  1  0.48  0.73  0.1  1.0
  Ge  Ge3  1  0.48  0.73  0.9  1.0

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