# 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  0.791632  0.404942  1
  W  W2  1  -0.007125  0.746524  0.499186  1
  W  W3  1  0.083333  0.882125  0.499168  1
  W  W4  1  -0.000423  0.499534  0.499900  1
  W  W5  1  0.083333  0.624322  0.499080  1
  W  W6  1  0.173792  0.746524  0.499186  1
  W  W7  1  0.250610  0.875323  0.499099  1
  W  W8  1  0.000028  0.250253  0.500166  1
  W  W9  1  0.083333  0.374855  0.500065  1
  W  W10  1  0.167090  0.499534  0.499900  1
  W  W11  1  0.250642  0.623963  0.499961  1
  W  W12  1  0.334668  0.749967  0.499988  1
  W  W13  1  0.417284  0.874974  0.499934  1
  W  W14  1  -0.000722  0.001057  0.499948  1
  W  W15  1  0.083333  0.125804  0.500215  1
  W  W16  1  0.166638  0.250253  0.500166  1
  W  W17  1  0.250181  0.374999  0.500090  1
  W  W18  1  0.333737  0.499284  0.500092  1
  W  W19  1  0.417365  0.624579  0.500216  1
  W  W20  1  0.500546  0.749974  0.500142  1
  W  W21  1  0.583333  0.875004  0.500156  1
  W  W22  1  0.167389  0.001057  0.499948  1
  W  W23  1  0.250527  0.125657  0.500109  1
  W  W24  1  0.333487  0.250126  0.500075  1
  W  W25  1  0.416821  0.374852  0.500062  1
  W  W26  1  0.500207  0.499843  0.500154  1
  W  W27  1  0.583333  0.624570  0.500245  1
  W  W28  1  0.666121  0.749974  0.500142  1
  W  W29  1  0.749382  0.874974  0.499934  1
  W  W30  1  0.333639  0.000604  0.499906  1
  W  W31  1  0.416726  0.125128  0.500087  1
  W  W32  1  0.500203  0.250040  0.500031  1
  W  W33  1  0.583333  0.374771  0.500039  1
  W  W34  1  0.666460  0.499843  0.500154  1
  W  W35  1  0.749302  0.624580  0.500216  1
  W  W36  1  0.831999  0.749967  0.499989  1
  W  W37  1  0.916057  0.875323  0.499099  1
  W  W38  1  0.500227  0.000134  0.500082  1
  W  W39  1  0.583333  0.125064  0.500074  1
  W  W40  1  0.666464  0.250040  0.500031  1
  W  W41  1  0.749846  0.374852  0.500062  1
  W  W42  1  0.832930  0.499284  0.500092  1
  W  W43  1  0.916025  0.623963  0.499961  1
  W  W44  1  0.666440  0.000134  0.500082  1
  W  W45  1  0.749941  0.125128  0.500087  1
  W  W46  1  0.833179  0.250126  0.500075  1
  W  W47  1  0.916486  0.374999  0.500090  1
  W  W48  1  0.833028  0.000604  0.499906  1
  W  W49  1  0.916140  0.125657  0.500109  1
  S  S50  1  0.168305  0.918675  0.387647  1
  S  S51  1  0.083333  0.540758  0.389047  1
  S  S52  1  0.167825  0.664467  0.387668  1
  S  S53  1  0.252808  0.791926  0.387622  1
  S  S54  1  0.334186  0.917140  0.389076  1
  S  S55  1  0.083333  0.291725  0.389192  1
  S  S56  1  0.166697  0.416350  0.389142  1
  S  S57  1  0.250673  0.540766  0.389074  1
  S  S58  1  0.334414  0.666075  0.389383  1
  S  S59  1  0.417745  0.791638  0.389061  1
  S  S60  1  0.500280  0.916848  0.389174  1
  S  S61  1  0.083333  0.042825  0.389418  1
  S  S62  1  0.166848  0.167086  0.389368  1
  S  S63  1  0.250087  0.291733  0.389336  1
  S  S64  1  0.333580  0.416274  0.389088  1
  S  S65  1  0.416975  0.541292  0.389320  1
  S  S66  1  0.500380  0.666483  0.389355  1
  S  S67  1  0.583333  0.791738  0.389113  1
  S  S68  1  0.666387  0.916848  0.389174  1
  S  S69  1  0.250600  0.042641  0.389082  1
  S  S70  1  0.333686  0.167010  0.389126  1
  S  S71  1  0.416836  0.291627  0.389235  1
  S  S72  1  0.500104  0.416547  0.389276  1
  S  S73  1  0.583333  0.541439  0.389168  1
  S  S74  1  0.666287  0.666483  0.389355  1
  S  S75  1  0.748921  0.791638  0.389061  1
  S  S76  1  0.832481  0.917140  0.389076  1
  S  S77  1  0.417047  0.041872  0.389149  1
  S  S78  1  0.500048  0.166718  0.389288  1
  S  S79  1  0.583333  0.291636  0.389058  1
  S  S80  1  0.666562  0.416547  0.389276  1
  S  S81  1  0.749692  0.541292  0.389320  1
  S  S82  1  0.832253  0.666076  0.389382  1
  S  S83  1  0.913859  0.791926  0.387622  1
  S  S84  1  -0.001638  0.918675  0.387647  1
  S  S85  1  0.583333  0.041798  0.389169  1
  S  S86  1  0.666619  0.166718  0.389288  1
  S  S87  1  0.749831  0.291627  0.389235  1
  S  S88  1  0.833087  0.416274  0.389088  1
  S  S89  1  0.915993  0.540766  0.389074  1
  S  S90  1  -0.001158  0.664467  0.387668  1
  S  S91  1  0.749620  0.041872  0.389149  1
  S  S92  1  0.832981  0.167010  0.389126  1
  S  S93  1  0.916580  0.291733  0.389335  1
  S  S94  1  -0.000030  0.416350  0.389142  1
  S  S95  1  0.916067  0.042641  0.389082  1
  S  S96  1  -0.000182  0.167086  0.389368  1
  S  S97  1  0.083333  0.791681  0.599304  1
  S  S98  1  0.168344  0.918017  0.611382  1
  S  S99  1  0.083333  0.541240  0.610196  1
  S  S100  1  0.167106  0.664759  0.611356  1
  S  S101  1  0.252165  0.792313  0.611424  1
  S  S102  1  0.333704  0.916914  0.610211  1
  S  S103  1  0.083333  0.291772  0.611077  1
  S  S104  1  0.166712  0.416492  0.610907  1
  S  S105  1  0.250505  0.540899  0.610898  1
  S  S106  1  0.334035  0.666258  0.610659  1
  S  S107  1  0.417515  0.791696  0.610996  1
  S  S108  1  0.500137  0.916797  0.610982  1
  S  S109  1  0.083333  0.042433  0.610587  1
  S  S110  1  0.166872  0.167048  0.611019  1
  S  S111  1  0.250128  0.291757  0.610886  1
  S  S112  1  0.333587  0.416264  0.611097  1
  S  S113  1  0.416914  0.541280  0.611036  1
  S  S114  1  0.500312  0.666523  0.611109  1
  S  S115  1  0.583333  0.791758  0.611261  1
  S  S116  1  0.666530  0.916797  0.610982  1
  S  S117  1  0.250537  0.042440  0.610901  1
  S  S118  1  0.333701  0.167017  0.611084  1
  S  S119  1  0.416866  0.291622  0.610859  1
  S  S120  1  0.500114  0.416490  0.610868  1
  S  S121  1  0.583333  0.541392  0.611203  1
  S  S122  1  0.666355  0.666523  0.611109  1
  S  S123  1  0.749152  0.791696  0.610996  1
  S  S124  1  0.832963  0.916914  0.610212  1
  S  S125  1  0.416898  0.041817  0.610918  1
  S  S126  1  0.500061  0.166739  0.610831  1
  S  S127  1  0.583333  0.291629  0.610979  1
  S  S128  1  0.666552  0.416490  0.610868  1
  S  S129  1  0.749753  0.541280  0.611036  1
  S  S130  1  0.832632  0.666258  0.610659  1
  S  S131  1  0.914502  0.792313  0.611424  1
  S  S132  1  -0.001678  0.918017  0.611382  1
  S  S133  1  0.583333  0.041815  0.610998  1
  S  S134  1  0.666605  0.166739  0.610831  1
  S  S135  1  0.749801  0.291622  0.610860  1
  S  S136  1  0.833079  0.416264  0.611097  1
  S  S137  1  0.916162  0.540899  0.610898  1
  S  S138  1  -0.000440  0.664759  0.611356  1
  S  S139  1  0.749769  0.041817  0.610918  1
  S  S140  1  0.832966  0.167017  0.611084  1
  S  S141  1  0.916539  0.291757  0.610886  1
  S  S142  1  -0.000045  0.416492  0.610907  1
  S  S143  1  0.916129  0.042440  0.610901  1
  S  S144  1  -0.000206  0.167048  0.611019  1
