data_[Na21Fe6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6251]
_cell_length_b [11.5764]
_cell_length_c [12.5797]
_cell_angle_alpha [116.5998]
_cell_angle_beta [101.9355]
_cell_angle_gamma [95.5317]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na7(FeS3)2]
_chemical_formula_sum '[Na21 Fe6 S18]'
_cell_volume [948.4815]
_cell_formula_units_Z [3]
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
[
  Na  Na0  2  0.0000  0.4197  0.5880  1
  Na  Na1  2  0.0125  0.0193  0.2788  1
  Na  Na2  2  0.0651  0.3264  0.7964  1
  Na  Na3  2  0.2733  0.3221  0.3319  1
  Na  Na4  2  0.2773  0.2915  0.0236  1
  Na  Na5  2  0.3667  0.8586  0.6515  1
  Na  Na6  2  0.3713  0.8791  0.3511  1
  Na  Na7  2  0.3789  0.6232  0.1087  1
  Na  Na8  2  0.4267  0.8991  0.0547  1
  Na  Na9  2  0.4981  0.4038  0.6179  1
  Na  Na10  1  0.0000  0.0000  0.0000  1
  Fe  Fe11  2  0.0866  0.6588  0.8897  1
  Fe  Fe12  2  0.1820  0.0798  0.5627  1
  Fe  Fe13  2  0.3391  0.6857  0.7701  1
  S  S14  2  0.0898  0.8475  0.4585  1
  S  S15  2  0.0993  0.7948  0.7973  1
  S  S16  2  0.1125  0.7959  0.0950  1
  S  S17  2  0.1738  0.5017  0.2073  1
  S  S18  2  0.3025  0.5644  0.5634  1
  S  S19  2  0.3310  0.1477  0.7667  1
  S  S20  2  0.3377  0.5505  0.8632  1
  S  S21  2  0.3521  0.1438  0.4626  1
  S  S22  2  0.3995  0.1535  0.1374  1
]