data_[In4Ge6I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0313]
_cell_length_b [8.8938]
_cell_length_c [7.6236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In2Ge3I8]
_chemical_formula_sum '[In4 Ge6 I16]'
_cell_volume [1086.9689]
_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
[
  In  In0  4  0.2369  0.5000  0.5116  1
  Ge  Ge1  4  0.0000  0.2576  0.0000  1
  Ge  Ge2  2  0.0000  0.0000  0.5000  1
  I  I3  8  0.1080  0.2370  0.3264  1
  I  I4  4  0.1085  0.0000  0.8281  1
  I  I5  4  0.1091  0.5000  0.8668  1
]