data_[Fe4P4S16]
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 [C2/m]
_cell_length_a [10.7221]
_cell_length_b [7.0748]
_cell_length_c [6.3073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FePS4]
_chemical_formula_sum '[Fe4 P4 S16]'
_cell_volume [478.0303]
_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  0.0000  0.2496  0.0000  1
  P  P1  4  0.2065  0.5000  0.8467  1
  S  S2  8  0.1331  0.2550  0.7253  1
  S  S3  4  0.0986  0.0000  0.1791  1
  S  S4  4  0.1174  0.5000  0.1374  1
]