data_[Fe4Se4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [5.1826]
_cell_length_b [20.0944]
_cell_length_c [5.3071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Fe2Se2S]
_chemical_formula_sum '[Fe4 Se4 S2]'
_cell_volume [552.6988]
_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
[
  Fe  Fe0  4  0.0000  0.0634  0.0000  1
  Se  Se1  4  0.2500  0.1268  0.7616  1
  S  S2  2  0.2500  0.0000  0.2268  1
]