data_[Fe1S5]
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 [P2/m]
_cell_length_a [5.7944]
_cell_length_b [3.2947]
_cell_length_c [6.1037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [FeS5]
_chemical_formula_sum '[Fe1 S5]'
_cell_volume [116.4062]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.0000  1.0
  S  S1  2  0.1733  0.5000  0.7895  1.0
  S  S2  2  0.3478  0.0000  0.2002  1.0
  S  S3  1  0.0000  0.0000  0.0000  1.0
]