data_[Ba4Fe8S12]
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 [Cmcm]
_cell_length_a [8.7532]
_cell_length_b [10.7473]
_cell_length_c [5.1651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaFe2S3]
_chemical_formula_sum '[Ba4 Fe8 S12]'
_cell_volume [485.9036]
_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  4  0.0000  0.3171  0.7500  1.0
  Fe  Fe1  8  0.1452  0.0000  0.0000  1.0
  S  S2  8  0.2097  0.3903  0.2500  1.0
  S  S3  4  0.0000  0.1102  0.2500  1.0
]