data_[B2S8I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0276]
_cell_length_b [8.0713]
_cell_length_c [12.8344]
_cell_angle_alpha [88.2264]
_cell_angle_beta [88.8803]
_cell_angle_gamma [80.2148]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BS4I]
_chemical_formula_sum '[B2 S8 I2]'
_cell_volume [512.9293]
_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
[
  B  B0  2  0.1249  0.3703  0.6990  1
  S  S1  2  0.0412  0.5194  0.2097  1
  S  S2  2  0.1733  0.0194  0.6359  1
  S  S3  2  0.3057  0.2559  0.5990  1
  S  S4  2  0.4634  0.8665  0.7087  1
  I  I5  2  0.4131  0.9054  0.9005  1
]