data_[Fe4Pd4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [7.0730]
_cell_length_b [7.0730]
_cell_length_c [4.5713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [FePdS]
_chemical_formula_sum '[Fe4 Pd4 S4]'
_cell_volume [228.6887]
_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  0.1757  0.5000  0.5000  1
  Pd  Pd1  4  0.3125  0.5000  0.0000  1
  S  S2  4  0.0000  0.2582  0.5000  1
]