data_[Sn6S4I4]
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 [16.5839]
_cell_length_b [4.3263]
_cell_length_c [7.4506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn3(SI)2]
_chemical_formula_sum '[Sn6 S4 I4]'
_cell_volume [494.0682]
_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  0.2444  0.0000  0.7204  1.0
  Sn  Sn1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.1660  0.0000  0.3300  1.0
  I  I3  4  0.0830  0.5000  0.8053  1.0
]