data_[Ba16Fe12S24F16]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4213]
_cell_length_b [18.9432]
_cell_length_c [6.0626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba4Fe3(S3F2)2]
_chemical_formula_sum '[Ba16 Fe12 S24 F16]'
_cell_volume [1426.5223]
_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  0.0027  0.0810  0.2431  1
  Ba  Ba1  8  0.2475  0.0809  0.7336  1
  Fe  Fe2  4  0.0507  0.2500  0.8608  1
  Fe  Fe3  4  0.1245  0.7500  0.4959  1
  Fe  Fe4  4  0.2004  0.2500  0.3562  1
  S  S5  8  0.0239  0.6537  0.2785  1
  S  S6  8  0.2260  0.6537  0.7148  1
  S  S7  4  0.0244  0.2500  0.2398  1
  S  S8  4  0.2254  0.2500  0.7352  1
  F  F9  8  0.1245  0.5002  0.4899  1
  F  F10  8  0.1255  0.0015  0.9901  1
]