data_[Ge6As6I6]
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 [Pnc2]
_cell_length_a [20.2210]
_cell_length_b [6.5083]
_cell_length_c [14.4531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [GeAsI]
_chemical_formula_sum '[Ge6 As6 I6]'
_cell_volume [1902.1140]
_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  4  0.0005  0.1925  0.4388  1
  Ge  Ge1  2  0.0000  0.0000  0.6062  1
  As  As2  4  0.0845  0.1287  0.7117  1
  As  As3  2  0.0000  0.0000  0.8224  1
  I  I4  4  0.1291  0.2437  0.4617  1
  I  I5  2  0.0000  0.0000  0.1921  1
]