data_[Cs8Fe4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.5407]
_cell_length_b [14.0042]
_cell_length_c [6.1938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs2FeS2]
_chemical_formula_sum '[Cs8 Fe4 S8]'
_cell_volume [654.0752]
_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
[
  Cs  Cs0  8  0.1699  0.1486  0.0000  1
  Fe  Fe1  4  0.0000  0.5000  0.2500  1
  S  S2  8  0.1667  0.4091  0.0000  1
]