data_[Ge8As12I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.9146]
_cell_length_b [9.9586]
_cell_length_c [7.3225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ge2As3I]
_chemical_formula_sum '[Ge8 As12 I4]'
_cell_volume [632.1781]
_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  8  0.2291  0.1726  0.8280  1
  As  As1  8  0.1209  0.0571  0.4852  1
  As  As2  4  0.0000  0.2301  0.2500  1
  I  I3  4  0.0000  0.3946  0.7500  1
]