data_Mg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ge
_chemical_formula_sum   'Mg4 Ge2'
_cell_volume   151.31
_cell_formula_units_Z   2
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
  Mg  Mg2  1  0.84  0.84  0.0  1.0
  Mg  Mg3  1  0.05  0.05  0.0  1.0
  Mg  Mg4  1  0.11  0.79  0.17  1.0
  Mg  Mg5  1  0.79  0.11  0.17  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.95  0.95  0.17  1.0

data_Mg2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.34
_cell_length_b   8.34
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2Ge
_chemical_formula_sum   'Mg8 Ge4'
_cell_volume   302.62
_cell_formula_units_Z   4
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
  Mg  Mg0  4  0.45  0.34  0.17  1.0
  Mg  Mg1  2  0.05  0.0  0.0  1.0
  Mg  Mg2  2  0.34  0.5  0.0  1.0
  Ge  Ge3  2  0.0  0.0  0.0  1.0
  Ge  Ge4  2  0.45  0.5  0.17  1.0

Mg Mg Mg Mg Ge Ge
Mg Mg Mg Mg Ge Ge 0 4 + + o 0 5 o o o 1 4 o o o 2 4 o + o 2 5 - o o 3 4 + o o 3 5 o - o 4 5 - - o 