data_[Si2B2S2]
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 [P1]
_cell_length_a [3.2613]
_cell_length_b [3.5869]
_cell_length_c [9.1536]
_cell_angle_alpha [85.1696]
_cell_angle_beta [81.8244]
_cell_angle_gamma [76.9122]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SiBS]
_chemical_formula_sum '[Si2 B2 S2]'
_cell_volume [103.0871]
_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  1  0.3719  0.2980  0.0551  1
  Si  Si1  1  0.8445  0.5861  0.2912  1
  B  B2  1  0.1408  0.8326  0.9825  1
  B  B3  1  0.8757  0.0877  0.1613  1
  S  S4  1  0.2991  0.5302  0.4463  1
  S  S5  1  0.6865  0.9630  0.8550  1
]