data_[Bi8S8I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.0045]
_cell_length_b [9.9168]
_cell_length_c [16.2171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Bi4S4I3]
_chemical_formula_sum '[Bi8 S8 I6]'
_cell_volume [644.0089]
_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
[
  Bi  Bi0  4  0.0000  0.2649  0.5000  1
  Bi  Bi1  4  0.0000  0.5000  0.2089  1
  S  S2  8  0.0000  0.1821  0.3381  1
  I  I3  4  0.0000  0.0000  0.1133  1
  I  I4  2  0.0000  0.5000  0.0000  1
]