data_[Ge18I6Br72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [12.1701]
_cell_length_b [12.1701]
_cell_length_c [42.9126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ge3IBr12]
_chemical_formula_sum '[Ge18 I6 Br72]'
_cell_volume [5504.3002]
_cell_formula_units_Z [6]
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  18  0.0003  0.3072  0.6665  1
  I  I1  6  0.0000  0.0000  0.0667  1
  Br  Br2  18  0.0006  0.2162  0.6190  1
  Br  Br3  18  0.0781  0.8596  0.4946  1
  Br  Br4  18  0.0875  0.5147  0.3709  1
  Br  Br5  18  0.0879  0.2159  0.3476  1
]