data_[Fe5P3S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.3681]
_cell_length_b [10.1542]
_cell_length_c [5.1972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Fe5(PS)3]
_chemical_formula_sum '[Fe5 P3 S3]'
_cell_volume [177.7428]
_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  0.0000  0.1781  0.0389  1
  Fe  Fe1  2  0.5000  0.3395  0.4669  1
  Fe  Fe2  1  0.0000  0.5000  0.9407  1
  P  P3  2  0.0000  0.3197  0.7209  1
  P  P4  1  0.5000  0.5000  0.1904  1
  S  S5  2  0.5000  0.1554  0.2862  1
  S  S6  1  0.0000  0.0000  0.8432  1
]