data_[Fe4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4148]
_cell_length_b [18.3293]
_cell_length_c [3.9922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [FeS]
_chemical_formula_sum '[Fe4 S4]'
_cell_volume [395.1307]
_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
[
  Fe  Fe0  2  0.2218  0.4621  0.8666  1
  Fe  Fe1  2  0.6484  0.4632  0.2942  1
  S  S2  2  0.0497  0.4233  0.3467  1
  S  S3  2  0.5801  0.4092  0.7952  1
]