data_KCu2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu2Ge
_chemical_formula_sum   'K1 Cu2 Ge1'
_cell_volume   79.04
_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  0.88  1.0
  Cu  Cu0  1  0.59  0.59  0.72  1.0
  Cu  Cu1  1  0.0  0.0  0.84  1.0
  Ge  Ge2  1  0.59  0.59  0.26  1.0

data_KCu2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCu2Ge
_chemical_formula_sum   'K2 Cu4 Ge2'
_cell_volume   158.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.88  1.0
  Cu  Cu1  2  0.0  0.0  0.84  1.0
  Cu  Cu2  2  0.09  0.5  0.72  1.0
  Ge  Ge3  2  0.09  0.5  0.26  1.0

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