data_KNb2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.41
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   91.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNb2Ge
_chemical_formula_sum   'K1 Nb2 Ge1'
_cell_volume   99.16
_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  0.6  0.0  0.39  1.0
  Nb  Nb2  1  0.87  0.7  0.63  1.0
  Nb  Nb3  1  0.58  0.0  0.24  1.0
  Ge  Ge0  1  0.29  0.7  0.92  1.0

data_KNb2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.43
_cell_length_c   8.47
_cell_angle_alpha   91.4
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNb2Ge
_chemical_formula_sum   'K1 Nb2 Ge1'
_cell_volume   99.16
_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  0.4  0.61  1.0
  Nb  Nb1  1  0.0  0.42  0.76  1.0
  Nb  Nb2  1  0.3  0.13  0.37  1.0
  Ge  Ge3  1  0.3  0.71  0.08  1.0

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