data_[Si4Sn16S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.2484]
_cell_length_b [7.0060]
_cell_length_c [13.7034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Si(Sn2S3)2]
_chemical_formula_sum '[Si4 Sn16 S24]'
_cell_volume [1262.5280]
_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
[
  Si  Si0  4  0.4176  0.2845  0.1133  1
  Sn  Sn1  4  0.1441  0.5468  0.0164  1
  Sn  Sn2  4  0.1870  0.0968  0.8314  1
  Sn  Sn3  4  0.3307  0.3301  0.3254  1
  Sn  Sn4  4  0.4658  0.1938  0.7091  1
  S  S5  4  0.0096  0.1961  0.8046  1
  S  S6  4  0.1750  0.2809  0.3642  1
  S  S7  4  0.2615  0.7596  0.5517  1
  S  S8  4  0.2879  0.3388  0.7294  1
  S  S9  4  0.4458  0.0455  0.0424  1
  S  S10  4  0.4548  0.4608  0.5580  1
]