data_[Sn14S4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6630]
_cell_length_b [4.4660]
_cell_length_c [17.9802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn7(SI3)2]
_chemical_formula_sum '[Sn14 S4 I12]'
_cell_volume [1096.5524]
_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
[
  Sn  Sn0  4  0.1007  0.5000  0.9476  1
  Sn  Sn1  4  0.1251  0.5000  0.4732  1
  Sn  Sn2  4  0.2194  0.0000  0.2786  1
  Sn  Sn3  2  0.0000  0.0000  0.0000  1
  S  S4  4  0.1951  0.0000  0.4195  1
  I  I5  4  0.0532  0.5000  0.2406  1
  I  I6  4  0.1140  0.0000  0.6253  1
  I  I7  4  0.2490  0.0000  0.8808  1
]