data_[Fe12Cu8S40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5523]
_cell_length_b [5.5652]
_cell_length_c [27.8484]
_cell_angle_alpha [89.8071]
_cell_angle_beta [89.8707]
_cell_angle_gamma [89.9236]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe3(CuS5)2]
_chemical_formula_sum '[Fe12 Cu8 S40]'
_cell_volume [860.4884]
_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  1  0.0025  0.9947  0.7993  1
  Fe  Fe1  1  0.0026  0.4948  0.1002  1
  Fe  Fe2  1  0.0028  0.4941  0.7007  1
  Fe  Fe3  1  0.4953  0.9936  0.1000  1
  Fe  Fe4  1  0.4984  1.0000  0.2995  1
  Fe  Fe5  1  0.5000  0.9993  0.7009  1
  Fe  Fe6  1  0.5002  0.0019  0.4987  1
  Fe  Fe7  1  0.5039  0.4977  0.0016  1
  Fe  Fe8  1  0.5064  0.0045  0.9011  1
  Fe  Fe9  1  0.9976  0.5077  0.4992  1
  Fe  Fe10  1  0.9978  0.0092  0.4000  1
  Fe  Fe11  1  0.9986  0.9908  0.1990  1
  Cu  Cu12  1  0.0003  0.0002  0.5998  1
  Cu  Cu13  1  0.0016  0.0071  0.0018  1
  Cu  Cu14  1  0.4978  0.4947  0.1983  1
  Cu  Cu15  1  0.4982  0.5018  0.7998  1
  Cu  Cu16  1  0.4996  0.5033  0.4006  1
  Cu  Cu17  1  0.5004  0.5006  0.5998  1
  Cu  Cu18  1  0.9978  0.5070  0.9000  1
  Cu  Cu19  1  0.9985  0.5000  0.2994  1
  S  S20  1  0.0897  0.6204  0.4228  1
  S  S21  1  0.0979  0.6005  0.6245  1
  S  S22  1  0.0997  0.6190  0.2195  1
  S  S23  1  0.1045  0.6228  0.8205  1
  S  S24  1  0.1135  0.1180  0.4764  1
  S  S25  1  0.1157  0.5933  0.0246  1
  S  S26  1  0.1180  0.0932  0.2749  1
  S  S27  1  0.1200  0.0946  0.8760  1
  S  S28  1  0.1204  0.1182  0.0809  1
  S  S29  1  0.1248  0.1204  0.6811  1
  S  S30  1  0.3756  0.0971  0.3753  1
  S  S31  1  0.3758  0.6234  0.5180  1
  S  S32  1  0.3777  0.6164  0.1195  1
  S  S33  1  0.3827  0.0903  0.1759  1
  S  S34  1  0.3836  0.6176  0.7192  1
  S  S35  1  0.3851  0.0929  0.7766  1
  S  S36  1  0.3982  0.6211  0.3194  1
  S  S37  1  0.4006  0.1013  0.5752  1
  S  S38  1  0.4052  0.1186  0.9768  1
  S  S39  1  0.4082  0.6175  0.9250  1
  S  S40  1  0.5945  0.8782  0.0249  1
  S  S41  1  0.5985  0.3785  0.2796  1
  S  S42  1  0.5996  0.8998  0.6245  1
  S  S43  1  0.6011  0.3781  0.8802  1
  S  S44  1  0.6142  0.9100  0.4230  1
  S  S45  1  0.6143  0.3809  0.0780  1
  S  S46  1  0.6165  0.3840  0.4805  1
  S  S47  1  0.6210  0.9024  0.2237  1
  S  S48  1  0.6224  0.9055  0.8241  1
  S  S49  1  0.6245  0.3779  0.6819  1
  S  S50  1  0.8754  0.8809  0.5186  1
  S  S51  1  0.8786  0.4051  0.9804  1
  S  S52  1  0.8789  0.9068  0.3240  1
  S  S53  1  0.8807  0.9055  0.9214  1
  S  S54  1  0.8821  0.8811  0.1227  1
  S  S55  1  0.8869  0.8835  0.7233  1
  S  S56  1  0.8954  0.3805  0.3795  1
  S  S57  1  0.9024  0.4001  0.5752  1
  S  S58  1  0.9055  0.3789  0.1760  1
  S  S59  1  0.9105  0.3822  0.7770  1
]