data_[Ge4Te6I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.3218]
_cell_length_b [12.5515]
_cell_length_c [16.9057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ge2Te3I2]
_chemical_formula_sum '[Ge4 Te6 I4]'
_cell_volume [2402.3942]
_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
[
  Ge  Ge0  4  0.2819  0.3591  0.4356  1
  Te  Te1  4  0.3641  0.1803  0.5066  1
  Te  Te2  2  0.4011  0.5000  0.5190  1
  I  I3  4  0.1016  0.2695  0.5483  1
]