data_[Ba12Fe4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0638]
_cell_length_b [9.6104]
_cell_length_c [8.5463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3FeS5]
_chemical_formula_sum '[Ba12 Fe4 S20]'
_cell_volume [990.8408]
_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
[
  Ba  Ba0  8  0.1779  0.0190  0.0885  1
  Ba  Ba1  4  0.0165  0.2500  0.5952  1
  Fe  Fe2  4  0.1000  0.7500  0.8125  1
  S  S3  8  0.0609  0.5551  0.6941  1
  S  S4  4  0.0034  0.7500  0.0264  1
  S  S5  4  0.2217  0.2500  0.3664  1
  S  S6  4  0.2373  0.7500  0.3292  1
]