# generated using pymatgen
data_SiW48S95
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.14455100
_cell_length_b   22.10622300
_cell_length_c   14.20054100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiW48S95
_chemical_formula_sum   'Si1 W48 S95'
_cell_volume   6009.86369232
_cell_formula_units_Z   1
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
  Si  Si1  1  0.083333  0.791593  0.405685  1
  W  W2  1  -0.007714  0.746298  0.499229  1
  W  W3  1  0.083333  0.882648  0.499267  1
  W  W4  1  -0.000486  0.499649  0.499904  1
  W  W5  1  0.083333  0.624427  0.499138  1
  W  W6  1  0.174381  0.746298  0.499229  1
  W  W7  1  0.250540  0.875238  0.499173  1
  W  W8  1  0.000095  0.250308  0.500171  1
  W  W9  1  0.083333  0.374901  0.500075  1
  W  W10  1  0.167153  0.499649  0.499904  1
  W  W11  1  0.250684  0.624104  0.499918  1
  W  W12  1  0.334615  0.749865  0.499962  1
  W  W13  1  0.417246  0.874862  0.499943  1
  W  W14  1  -0.000586  0.001017  0.499909  1
  W  W15  1  0.083333  0.125946  0.500201  1
  W  W16  1  0.166572  0.250308  0.500171  1
  W  W17  1  0.250192  0.375105  0.500103  1
  W  W18  1  0.333750  0.499217  0.500079  1
  W  W19  1  0.417497  0.624555  0.500218  1
  W  W20  1  0.500623  0.749990  0.500136  1
  W  W21  1  0.583333  0.874945  0.500162  1
  W  W22  1  0.167253  0.001017  0.499909  1
  W  W23  1  0.250623  0.125709  0.500089  1
  W  W24  1  0.333460  0.250147  0.500077  1
  W  W25  1  0.416805  0.374863  0.500068  1
  W  W26  1  0.500252  0.499900  0.500168  1
  W  W27  1  0.583333  0.624480  0.500255  1
  W  W28  1  0.666043  0.749990  0.500136  1
  W  W29  1  0.749421  0.874862  0.499943  1
  W  W30  1  0.333539  0.000599  0.499906  1
  W  W31  1  0.416640  0.125045  0.500094  1
  W  W32  1  0.500268  0.250025  0.500034  1
  W  W33  1  0.583333  0.374732  0.500050  1
  W  W34  1  0.666414  0.499900  0.500168  1
  W  W35  1  0.749170  0.624555  0.500218  1
  W  W36  1  0.832052  0.749865  0.499962  1
  W  W37  1  0.916127  0.875238  0.499173  1
  W  W38  1  0.500272  0.000057  0.500088  1
  W  W39  1  0.583333  0.125017  0.500083  1
  W  W40  1  0.666398  0.250025  0.500034  1
  W  W41  1  0.749862  0.374863  0.500068  1
  W  W42  1  0.832917  0.499217  0.500079  1
  W  W43  1  0.915983  0.624104  0.499918  1
  W  W44  1  0.666395  0.000057  0.500088  1
  W  W45  1  0.750027  0.125045  0.500094  1
  W  W46  1  0.833207  0.250147  0.500077  1
  W  W47  1  0.916474  0.375105  0.500103  1
  W  W48  1  0.833128  0.000599  0.499906  1
  W  W49  1  0.916043  0.125709  0.500089  1
  S  S50  1  0.168278  0.918653  0.387592  1
  S  S51  1  0.083333  0.540899  0.389155  1
  S  S52  1  0.167875  0.664505  0.387593  1
  S  S53  1  0.252861  0.791887  0.387507  1
  S  S54  1  0.334081  0.917058  0.389174  1
  S  S55  1  0.083333  0.291798  0.389209  1
  S  S56  1  0.166680  0.416446  0.389231  1
  S  S57  1  0.250739  0.540833  0.389157  1
  S  S58  1  0.334577  0.666018  0.389390  1
  S  S59  1  0.417761  0.791556  0.389105  1
  S  S60  1  0.500218  0.916771  0.389240  1
  S  S61  1  0.083333  0.042979  0.389450  1
  S  S62  1  0.166902  0.167143  0.389444  1
  S  S63  1  0.250059  0.291793  0.389466  1
  S  S64  1  0.333592  0.416269  0.389117  1
  S  S65  1  0.416994  0.541264  0.389390  1
  S  S66  1  0.500448  0.666495  0.389403  1
  S  S67  1  0.583333  0.791741  0.389087  1
  S  S68  1  0.666449  0.916770  0.389240  1
  S  S69  1  0.250531  0.042648  0.389170  1
  S  S70  1  0.333720  0.167042  0.389172  1
  S  S71  1  0.416861  0.291612  0.389365  1
  S  S72  1  0.500111  0.416560  0.389405  1
  S  S73  1  0.583333  0.541437  0.389141  1
  S  S74  1  0.666219  0.666495  0.389403  1
  S  S75  1  0.748905  0.791556  0.389105  1
  S  S76  1  0.832585  0.917058  0.389174  1
  S  S77  1  0.417029  0.041767  0.389252  1
  S  S78  1  0.500015  0.166658  0.389439  1
  S  S79  1  0.583333  0.291636  0.389110  1
  S  S80  1  0.666556  0.416560  0.389405  1
  S  S81  1  0.749673  0.541264  0.389390  1
  S  S82  1  0.832090  0.666018  0.389389  1
  S  S83  1  0.913805  0.791887  0.387507  1
  S  S84  1  -0.001612  0.918653  0.387592  1
  S  S85  1  0.583333  0.041748  0.389242  1
  S  S86  1  0.666652  0.166658  0.389439  1
  S  S87  1  0.749805  0.291612  0.389365  1
  S  S88  1  0.833075  0.416269  0.389117  1
  S  S89  1  0.915928  0.540833  0.389157  1
  S  S90  1  -0.001209  0.664505  0.387593  1
  S  S91  1  0.749638  0.041767  0.389252  1
  S  S92  1  0.832947  0.167042  0.389172  1
  S  S93  1  0.916608  0.291793  0.389466  1
  S  S94  1  -0.000013  0.416446  0.389231  1
  S  S95  1  0.916136  0.042648  0.389170  1
  S  S96  1  -0.000235  0.167143  0.389444  1
  S  S97  1  0.083333  0.791666  0.597947  1
  S  S98  1  0.168326  0.918064  0.611535  1
  S  S99  1  0.083333  0.541333  0.610145  1
  S  S100  1  0.167201  0.664790  0.611486  1
  S  S101  1  0.252235  0.792246  0.611596  1
  S  S102  1  0.333669  0.916868  0.610158  1
  S  S103  1  0.083333  0.291840  0.611036  1
  S  S104  1  0.166699  0.416584  0.610822  1
  S  S105  1  0.250575  0.540983  0.610822  1
  S  S106  1  0.334172  0.666213  0.610627  1
  S  S107  1  0.417516  0.791605  0.610950  1
  S  S108  1  0.500087  0.916712  0.610906  1
  S  S109  1  0.083333  0.042562  0.610518  1
  S  S110  1  0.166929  0.167098  0.610928  1
  S  S111  1  0.250100  0.291810  0.610756  1
  S  S112  1  0.333598  0.416264  0.611077  1
  S  S113  1  0.416927  0.541260  0.610972  1
  S  S114  1  0.500377  0.666539  0.611059  1
  S  S115  1  0.583333  0.791758  0.611277  1
  S  S116  1  0.666580  0.916712  0.610906  1
  S  S117  1  0.250458  0.042452  0.610801  1
  S  S118  1  0.333726  0.167049  0.611027  1
  S  S119  1  0.416888  0.291607  0.610723  1
  S  S120  1  0.500120  0.416504  0.610732  1
  S  S121  1  0.583333  0.541393  0.611219  1
  S  S122  1  0.666290  0.666539  0.611059  1
  S  S123  1  0.749151  0.791605  0.610950  1
  S  S124  1  0.832997  0.916868  0.610158  1
  S  S125  1  0.416871  0.041719  0.610816  1
  S  S126  1  0.500023  0.166684  0.610681  1
  S  S127  1  0.583333  0.291625  0.610928  1
  S  S128  1  0.666547  0.416504  0.610732  1
  S  S129  1  0.749739  0.541260  0.610971  1
  S  S130  1  0.832494  0.666213  0.610627  1
  S  S131  1  0.914431  0.792246  0.611596  1
  S  S132  1  -0.001660  0.918064  0.611535  1
  S  S133  1  0.583333  0.041765  0.610914  1
  S  S134  1  0.666643  0.166684  0.610681  1
  S  S135  1  0.749779  0.291607  0.610723  1
  S  S136  1  0.833069  0.416264  0.611077  1
  S  S137  1  0.916091  0.540983  0.610822  1
  S  S138  1  -0.000534  0.664790  0.611485  1
  S  S139  1  0.749795  0.041719  0.610816  1
  S  S140  1  0.832941  0.167048  0.611027  1
  S  S141  1  0.916566  0.291810  0.610756  1
  S  S142  1  -0.000033  0.416584  0.610822  1
  S  S143  1  0.916209  0.042452  0.610801  1
  S  S144  1  -0.000262  0.167098  0.610928  1
