data_KLiGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiGe2
_chemical_formula_sum   'K1 Li1 Ge2'
_cell_volume   102.87
_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  K2  1  0.46  0.0  0.38  1.0
  Li  Li3  1  0.0  0.0  0.21  1.0
  Ge  Ge0  1  0.46  0.0  0.94  1.0
  Ge  Ge1  1  0.0  0.0  0.75  1.0

data_KLiGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiGe2
_chemical_formula_sum   'K1 Li1 Ge2'
_cell_volume   102.87
_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  0.46  0.0  0.38  1.0
  Li  Li1  1  0.0  0.0  0.21  1.0
  Ge  Ge2  1  0.0  0.0  0.75  1.0
  Ge  Ge3  1  0.46  0.0  0.94  1.0

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