data_[Si4B2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8288]
_cell_length_b [9.0392]
_cell_length_c [6.1289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Si2BS8]
_chemical_formula_sum '[Si4 B2 S16]'
_cell_volume [646.5296]
_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
[
  Si  Si0  4  0.1609  0.0000  0.5845  1
  B  B1  2  0.0000  0.0000  0.0000  1
  S  S2  8  0.0803  0.1984  0.6413  1
  S  S3  4  0.1409  0.0000  0.1997  1
  S  S4  4  0.1726  0.5000  0.1879  1
]