data_[Ba2Fe4S4O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.1125]
_cell_length_b [9.8441]
_cell_length_c [6.6894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [BaFe2S2O]
_chemical_formula_sum '[Ba2 Fe4 S4 O2]'
_cell_volume [270.8115]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.0261  1.0
  Fe  Fe1  4  0.0000  0.3345  0.3775  1.0
  S  S2  4  0.0000  0.2893  0.7320  1.0
  O  O3  2  0.0000  0.5000  0.2235  1.0
]