data_Zn3Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   13.86
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Ge
_chemical_formula_sum   'Zn18 Ge6'
_cell_volume   396.92
_cell_formula_units_Z   6
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
  Zn  Zn6  1  0.24  0.32  0.85  1.0
  Zn  Zn7  1  0.24  0.55  0.85  1.0
  Zn  Zn8  1  0.24  0.93  0.57  1.0
  Zn  Zn9  1  0.21  0.0  0.52  1.0
  Zn  Zn10  1  0.21  0.25  0.23  1.0
  Zn  Zn11  1  0.21  0.62  0.23  1.0
  Zn  Zn12  1  0.0  0.0  0.07  1.0
  Zn  Zn13  1  0.0  0.25  0.7  1.0
  Zn  Zn14  1  0.0  0.61  0.7  1.0
  Zn  Zn15  1  0.39  0.32  0.85  1.0
  Zn  Zn16  1  0.39  0.55  0.85  1.0
  Zn  Zn17  1  0.39  0.93  0.57  1.0
  Zn  Zn18  1  0.42  0.0  0.52  1.0
  Zn  Zn19  1  0.42  0.25  0.23  1.0
  Zn  Zn20  1  0.42  0.62  0.23  1.0
  Zn  Zn21  1  0.82  0.93  0.01  1.0
  Zn  Zn22  1  0.82  0.32  0.38  1.0
  Zn  Zn23  1  0.82  0.54  0.38  1.0
  Ge  Ge0  1  0.0  0.93  0.07  1.0
  Ge  Ge1  1  0.0  0.29  0.38  1.0
  Ge  Ge2  1  0.0  0.57  0.38  1.0
  Ge  Ge3  1  0.82  0.0  0.01  1.0
  Ge  Ge4  1  0.82  0.23  0.7  1.0
  Ge  Ge5  1  0.82  0.64  0.7  1.0

data_Zn3Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.08
_cell_length_b   5.63
_cell_length_c   13.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Ge
_chemical_formula_sum   'Zn18 Ge6'
_cell_volume   396.92
_cell_formula_units_Z   6
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
  Zn  Zn0  1  0.01  0.82  0.93  1.0
  Zn  Zn1  1  0.07  0.0  0.0  1.0
  Zn  Zn2  1  0.23  0.21  0.25  1.0
  Zn  Zn3  1  0.23  0.21  0.62  1.0
  Zn  Zn4  1  0.23  0.42  0.25  1.0
  Zn  Zn5  1  0.23  0.42  0.62  1.0
  Zn  Zn6  1  0.38  0.82  0.32  1.0
  Zn  Zn7  1  0.38  0.82  0.54  1.0
  Zn  Zn8  1  0.52  0.21  0.0  1.0
  Zn  Zn9  1  0.52  0.42  0.0  1.0
  Zn  Zn10  1  0.57  0.24  0.93  1.0
  Zn  Zn11  1  0.57  0.39  0.93  1.0
  Zn  Zn12  1  0.7  0.0  0.61  1.0
  Zn  Zn13  1  0.7  0.0  0.25  1.0
  Zn  Zn14  1  0.85  0.24  0.32  1.0
  Zn  Zn15  1  0.85  0.24  0.55  1.0
  Zn  Zn16  1  0.85  0.39  0.32  1.0
  Zn  Zn17  1  0.85  0.39  0.55  1.0
  Ge  Ge18  1  0.01  0.82  0.0  1.0
  Ge  Ge19  1  0.07  0.0  0.93  1.0
  Ge  Ge20  1  0.38  0.0  0.57  1.0
  Ge  Ge21  1  0.38  0.0  0.29  1.0
  Ge  Ge22  1  0.7  0.82  0.23  1.0
  Ge  Ge23  1  0.7  0.82  0.64  1.0

Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Ge Ge Ge Ge Ge Ge
Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Ge Ge Ge Ge Ge Ge 0 9 o o o 1 10 o o o 2 3 o + o 2 11 o o o 4 13 o o o 5 14 o o o 6 21 - o o 6 18 o - o 7 22 - o o 8 23 - o o 11 12 o + o 15 21 o + o 15 18 + o o 16 19 + o o 17 20 + o o 