data_[Mn12Ge4I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.9170]
_cell_length_b [10.3443]
_cell_length_c [14.3786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Mn3GeI9]
_chemical_formula_sum '[Mn12 Ge4 I36]'
_cell_volume [2301.5784]
_cell_formula_units_Z [4]
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
[
  Mn  Mn0  4  0.0165  0.4382  0.2787  1
  Mn  Mn1  4  0.1126  0.1171  0.1706  1
  Mn  Mn2  4  0.3848  0.4178  0.8224  1
  Ge  Ge3  4  0.2460  0.2098  0.9913  1
  I  I4  4  0.0054  0.2691  0.4143  1
  I  I5  4  0.0965  0.3712  0.9367  1
  I  I6  4  0.1047  0.0531  0.8028  1
  I  I7  4  0.1426  0.6512  0.7747  1
  I  I8  4  0.2460  0.9226  0.6756  1
  I  I9  4  0.2534  0.3116  0.7963  1
  I  I10  4  0.3461  0.4781  0.1288  1
  I  I11  4  0.3816  0.0079  0.0588  1
  I  I12  4  0.4462  0.3747  0.4712  1
]