data_[Fe4W4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  W  2.3600  1.3500  0.7667
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [11.1658]
_cell_length_b [2.9734]
_cell_length_c [5.2501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [FeWS]
_chemical_formula_sum '[Fe4 W4 S4]'
_cell_volume [174.3026]
_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  4  0.3276  0.0000  0.6829  1
  W  W1  2  0.0000  0.0000  0.5343  1
  W  W2  2  0.5000  0.0000  0.3488  1
  S  S3  4  0.1530  0.0000  0.2089  1
]