data_[Ge4Pb4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0666]
_cell_length_b [6.2660]
_cell_length_c [10.2086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GePbI4]
_chemical_formula_sum '[Ge4 Pb4 I16]'
_cell_volume [1159.0076]
_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
[
  Ge  Ge0  4  0.1028  0.0000  0.6647  1
  Pb  Pb1  4  0.2163  0.0000  0.2789  1
  I  I2  4  0.0529  0.0000  0.3572  1
  I  I3  4  0.1131  0.5000  0.6767  1
  I  I4  4  0.1438  0.0000  0.9708  1
  I  I5  4  0.2348  0.5000  0.3499  1
]