data_LiZnGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59
_cell_length_b   8.59
_cell_length_c   8.59
_cell_angle_alpha   20.39
_cell_angle_beta   20.39
_cell_angle_gamma   20.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZnGe2
_chemical_formula_sum   'Li1 Zn1 Ge2'
_cell_volume   67.22
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.61  1.0
  Ge  Ge0  1  0.0  0.0  0.91  1.0
  Ge  Ge1  1  0.0  0.0  0.3  1.0

data_LiZnGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.26
_cell_length_b   3.04
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   101.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZnGe2
_chemical_formula_sum   'Li2 Zn2 Ge4'
_cell_volume   134.44
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Zn  Zn1  2  0.0  0.0  0.39  1.0
  Ge  Ge2  2  0.0  0.0  0.09  1.0
  Ge  Ge3  2  0.0  0.0  0.7  1.0

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