data_[Si5S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [9.2014]
_cell_length_b [9.2014]
_cell_length_c [18.0719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Si5S8]
_chemical_formula_sum '[Si5 S8]'
_cell_volume [1325.0701]
_cell_formula_units_Z [1]
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
[
  Si  Si0  3  0.0000  0.5000  0.4641  1
  Si  Si1  2  0.3333  0.6667  0.5250  1
  S  S2  6  0.2106  0.4211  0.4649  1
  S  S3  2  0.3333  0.6667  0.6341  1
]