data_[Fe3S5]
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 [P31m]
_cell_length_a [6.0867]
_cell_length_b [6.0867]
_cell_length_c [17.7384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Fe3S5]
_chemical_formula_sum '[Fe3 S5]'
_cell_volume [569.1221]
_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  2  0.3333  0.6667  0.4889  1
  Fe  Fe1  1  0.0000  0.0000  0.4798  1
  S  S2  3  0.0000  0.6545  0.4467  1
  S  S3  2  0.3333  0.6667  0.6011  1
]