data_KCu2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   6.42
_cell_angle_alpha   111.23
_cell_angle_beta   111.23
_cell_angle_gamma   59.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu2Ge
_chemical_formula_sum   'K1 Cu2 Ge1'
_cell_volume   90.58
_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
  Cu  Cu0  1  0.86  0.0  0.25  1.0
  Cu  Cu1  1  0.85  0.0  0.6  1.0
  Ge  Ge2  1  0.36  0.0  0.92  1.0

data_KCu2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.25
_cell_length_c   6.29
_cell_angle_alpha   72.2
_cell_angle_beta   70.49
_cell_angle_gamma   60.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu2Ge
_chemical_formula_sum   'K1 Cu2 Ge1'
_cell_volume   90.58
_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
  Cu  Cu1  1  0.0  0.26  0.6  1.0
  Cu  Cu2  1  0.0  0.61  0.25  1.0
  Ge  Ge3  1  0.0  0.43  0.92  1.0

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