data_[Ga8Sn16I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9294]
_cell_length_b [7.8411]
_cell_length_c [23.4911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ga2Sn4I9]
_chemical_formula_sum '[Ga8 Sn16 I36]'
_cell_volume [2564.1186]
_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
[
  Ga  Ga0  8  0.0029  0.0031  0.6629  1
  Sn  Sn1  8  0.1651  0.4981  0.9946  1
  Sn  Sn2  8  0.1701  0.4732  0.6758  1
  I  I3  8  0.0134  0.3520  0.0827  1
  I  I4  8  0.1578  0.1777  0.2516  1
  I  I5  8  0.1721  0.1713  0.5834  1
  I  I6  8  0.1761  0.1647  0.9208  1
  I  I7  4  0.0000  0.3295  0.7500  1
]