data_KCr2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.36
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCr2Ge
_chemical_formula_sum   'K1 Cr2 Ge1'
_cell_volume   90.84
_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
  Cr  Cr0  1  0.56  0.68  0.93  1.0
  Cr  Cr1  1  0.56  0.68  0.75  1.0
  Ge  Ge2  1  0.0  0.0  0.34  1.0

data_KCr2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.36
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCr2Ge
_chemical_formula_sum   'K1 Cr2 Ge1'
_cell_volume   90.84
_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
  Cr  Cr1  1  0.56  0.68  0.75  1.0
  Cr  Cr2  1  0.56  0.68  0.93  1.0
  Ge  Ge3  1  0.0  0.0  0.34  1.0

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