data_MgGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   17.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGe2
_chemical_formula_sum   'Mg8 Ge16'
_cell_volume   489.93
_cell_formula_units_Z   8
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  Mg16  1  0.0  0.0  0.25  1.0
  Mg  Mg17  1  0.0  0.0  0.09  1.0
  Mg  Mg18  1  0.0  0.0  0.58  1.0
  Mg  Mg19  1  0.0  0.0  0.76  1.0
  Mg  Mg20  1  0.0  0.3  0.99  1.0
  Mg  Mg21  1  0.86  0.65  0.35  1.0
  Mg  Mg22  1  0.86  0.65  0.66  1.0
  Mg  Mg23  1  0.0  0.3  0.68  1.0
  Ge  Ge0  1  0.0  0.3  0.92  1.0
  Ge  Ge1  1  0.86  0.65  0.42  1.0
  Ge  Ge2  1  0.86  0.65  0.25  1.0
  Ge  Ge3  1  0.0  0.3  0.09  1.0
  Ge  Ge4  1  0.43  0.47  0.67  1.0
  Ge  Ge5  1  0.86  0.0  0.67  1.0
  Ge  Ge6  1  0.57  0.47  0.67  1.0
  Ge  Ge7  1  0.43  0.47  0.0  1.0
  Ge  Ge8  1  0.86  0.0  0.0  1.0
  Ge  Ge9  1  0.57  0.47  0.0  1.0
  Ge  Ge10  1  0.46  0.19  0.0  1.0
  Ge  Ge11  1  0.0  0.52  0.0  1.0
  Ge  Ge12  1  0.54  0.19  0.0  1.0
  Ge  Ge13  1  0.39  0.76  0.33  1.0
  Ge  Ge14  1  0.86  0.43  0.33  1.0
  Ge  Ge15  1  0.32  0.76  0.33  1.0

data_MgGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   17.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGe2
_chemical_formula_sum   'Mg8 Ge16'
_cell_volume   489.93
_cell_formula_units_Z   8
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  Mg0  1  -0.0  0.3  0.68  1.0
  Mg  Mg1  1  -0.0  0.3  0.99  1.0
  Mg  Mg2  1  0.0  0.0  0.09  1.0
  Mg  Mg3  1  0.0  0.0  0.25  1.0
  Mg  Mg4  1  0.0  0.0  0.58  1.0
  Mg  Mg5  1  0.0  0.0  0.76  1.0
  Mg  Mg6  1  0.86  0.65  0.35  1.0
  Mg  Mg7  1  0.86  0.65  0.66  1.0
  Ge  Ge8  1  -0.0  0.3  0.09  1.0
  Ge  Ge9  1  -0.0  0.3  0.92  1.0
  Ge  Ge10  1  -0.0  0.52  0.0  1.0
  Ge  Ge11  1  0.32  0.76  0.33  1.0
  Ge  Ge12  1  0.39  0.76  0.33  1.0
  Ge  Ge13  1  0.43  0.47  0.0  1.0
  Ge  Ge14  1  0.43  0.47  0.67  1.0
  Ge  Ge15  1  0.46  0.19  0.0  1.0
  Ge  Ge16  1  0.54  0.19  0.0  1.0
  Ge  Ge17  1  0.57  0.47  0.0  1.0
  Ge  Ge18  1  0.57  0.47  0.67  1.0
  Ge  Ge19  1  0.86  0.65  0.25  1.0
  Ge  Ge20  1  0.86  0.65  0.42  1.0
  Ge  Ge21  1  0.86  0.0  0.0  1.0
  Ge  Ge22  1  0.86  0.0  0.67  1.0
  Ge  Ge23  1  0.86  0.43  0.33  1.0

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