data_[Zn12Sn4I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [14.0627]
_cell_length_b [14.6958]
_cell_length_c [10.6933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Zn3SnI9]
_chemical_formula_sum '[Zn12 Sn4 I36]'
_cell_volume [2209.9089]
_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
[
  Zn  Zn0  8  0.0021  0.1947  0.9512  1
  Zn  Zn1  4  0.2309  0.0000  0.0000  1
  Sn  Sn2  4  0.2020  0.5000  0.0000  1
  I  I3  8  0.0199  0.3728  0.9442  1
  I  I4  8  0.1337  0.1343  0.1017  1
  I  I5  8  0.1759  0.1673  0.4592  1
  I  I6  8  0.1761  0.4446  0.2898  1
  I  I7  4  0.0000  0.0937  0.7500  1
]