data_[Fe18S24]
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 [R-3m]
_cell_length_a [6.6559]
_cell_length_b [6.6559]
_cell_length_c [16.8598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Fe3S4]
_chemical_formula_sum '[Fe18 S24]'
_cell_volume [646.8367]
_cell_formula_units_Z [6]
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  9  0.0000  0.5000  0.0000  1
  Fe  Fe1  6  0.0000  0.0000  0.1268  1
  Fe  Fe2  3  -0.0000  -0.0000  0.5000  1
  S  S3  18  0.0205  0.5103  0.2505  1
  S  S4  6  0.0000  0.0000  0.2541  1
]