data_[Sn16Se8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0532]
_cell_length_b [16.1914]
_cell_length_c [7.5767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sn2SeI]
_chemical_formula_sum '[Sn16 Se8 I8]'
_cell_volume [1037.2268]
_cell_formula_units_Z [8]
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  8  0.2286  0.3118  0.2970  1
  Sn  Sn1  8  0.2381  0.4305  0.7057  1
  Se  Se2  4  0.0000  0.1843  0.2500  1
  Se  Se3  4  0.0000  0.4350  0.2500  1
  I  I4  4  0.0000  0.0617  0.7500  1
  I  I5  4  0.0000  0.3118  0.7500  1
]