data_[Fe8S10]
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 [P4]
_cell_length_a [7.8954]
_cell_length_b [7.8954]
_cell_length_c [10.0691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [75]
_chemical_formula_structural [Fe4S5]
_chemical_formula_sum '[Fe8 S10]'
_cell_volume [627.6720]
_cell_formula_units_Z [2]
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  8  0.0953  0.2066  0.9962  1.0
  S  S1  8  0.1131  0.7034  0.8762  1.0
  S  S2  2  0.0000  0.0000  0.1185  1.0
]