# generated using pymatgen
data_CuW47S96
_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   CuW47S96
_chemical_formula_sum   'Cu1 W47 S96'
_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
  Cu  Cu1  1  0.000041  0.777742  0.500286  1
  W  W2  1  0.086471  0.878160  0.500111  1
  W  W3  1  0.999985  0.496642  0.499947  1
  W  W4  1  0.081784  0.620873  0.499869  1
  W  W5  1  0.169182  0.751084  0.500036  1
  W  W6  1  0.251444  0.875980  0.500022  1
  W  W7  1  0.999997  0.248884  0.500006  1
  W  W8  1  0.083422  0.373212  0.499996  1
  W  W9  1  0.167037  0.497774  0.499979  1
  W  W10  1  0.249135  0.624784  0.499973  1
  W  W11  1  0.333856  0.750349  0.499992  1
  W  W12  1  0.417138  0.875428  0.499985  1
  W  W13  1  0.000011  1.000367  0.500036  1
  W  W14  1  0.083631  0.124705  0.500001  1
  W  W15  1  0.166941  0.249271  0.500003  1
  W  W16  1  0.250223  0.374099  0.500004  1
  W  W17  1  0.333152  0.499951  0.499995  1
  W  W18  1  0.416481  0.625244  0.499989  1
  W  W19  1  0.500001  0.750242  0.499981  1
  W  W20  1  0.582886  0.875419  0.499983  1
  W  W21  1  0.168013  0.000779  0.500011  1
  W  W22  1  0.250627  0.125217  0.499993  1
  W  W23  1  0.333627  0.249952  0.500000  1
  W  W24  1  0.416713  0.375129  0.500004  1
  W  W25  1  0.499986  0.500227  0.499999  1
  W  W26  1  0.583500  0.625237  0.499984  1
  W  W27  1  0.666150  0.750335  0.499973  1
  W  W28  1  0.748580  0.875955  0.500004  1
  W  W29  1  0.334115  0.000580  0.499989  1
  W  W30  1  0.416953  0.125352  0.499992  1
  W  W31  1  0.499999  0.250264  0.500003  1
  W  W32  1  0.583267  0.375121  0.500010  1
  W  W33  1  0.666815  0.499937  0.499993  1
  W  W34  1  0.750840  0.624763  0.499956  1
  W  W35  1  0.830823  0.751047  0.500018  1
  W  W36  1  0.913566  0.878135  0.500097  1
  W  W37  1  0.500012  0.000418  0.499984  1
  W  W38  1  0.583061  0.125346  0.499994  1
  W  W39  1  0.666371  0.249940  0.500005  1
  W  W40  1  0.749756  0.374083  0.500008  1
  W  W41  1  0.832934  0.497752  0.499970  1
  W  W42  1  0.918169  0.620850  0.499860  1
  W  W43  1  0.665910  0.000566  0.499990  1
  W  W44  1  0.749388  0.125201  0.499995  1
  W  W45  1  0.833055  0.249258  0.500008  1
  W  W46  1  0.916560  0.373205  0.499998  1
  W  W47  1  0.832013  0.000759  0.500006  1
  W  W48  1  0.916379  0.124697  0.500002  1
  S  S49  1  0.087075  0.793907  0.390453  1
  S  S50  1  0.168855  0.918255  0.388447  1
  S  S51  1  0.083623  0.537937  0.388921  1
  S  S52  1  0.164731  0.666750  0.390641  1
  S  S53  1  0.251535  0.792502  0.388850  1
  S  S54  1  0.334351  0.917336  0.389034  1
  S  S55  1  0.083409  0.290309  0.389103  1
  S  S56  1  0.166845  0.414953  0.389050  1
  S  S57  1  0.249640  0.541335  0.389340  1
  S  S58  1  0.332745  0.666632  0.389457  1
  S  S59  1  0.416952  0.791934  0.389179  1
  S  S60  1  0.500015  0.917097  0.389063  1
  S  S61  1  0.083695  0.041662  0.389280  1
  S  S62  1  0.166967  0.166248  0.389159  1
  S  S63  1  0.250201  0.291074  0.389135  1
  S  S64  1  0.333286  0.416587  0.389342  1
  S  S65  1  0.416512  0.541863  0.389411  1
  S  S66  1  0.499992  0.666825  0.389330  1
  S  S67  1  0.583053  0.791928  0.389174  1
  S  S68  1  0.665672  0.917324  0.389033  1
  S  S69  1  0.250943  0.042234  0.389018  1
  S  S70  1  0.333742  0.166869  0.389113  1
  S  S71  1  0.416753  0.291894  0.389227  1
  S  S72  1  0.499991  0.416930  0.389307  1
  S  S73  1  0.583456  0.541854  0.389406  1
  S  S74  1  0.667235  0.666617  0.389440  1
  S  S75  1  0.748483  0.792480  0.388830  1
  S  S76  1  0.831179  0.918230  0.388445  1
  S  S77  1  0.417060  0.042162  0.389060  1
  S  S78  1  0.500008  0.167069  0.389135  1
  S  S79  1  0.583245  0.291888  0.389230  1
  S  S80  1  0.666690  0.416572  0.389344  1
  S  S81  1  0.750327  0.541309  0.389329  1
  S  S82  1  0.835242  0.666719  0.390624  1
  S  S83  1  0.912986  0.793862  0.390473  1
  S  S84  1  1.000015  0.917178  0.390081  1
  S  S85  1  0.582966  0.042156  0.389064  1
  S  S86  1  0.666271  0.166856  0.389118  1
  S  S87  1  0.749790  0.291058  0.389137  1
  S  S88  1  0.833130  0.414931  0.389045  1
  S  S89  1  0.916344  0.537913  0.388907  1
  S  S90  1  0.999978  0.659895  0.390154  1
  S  S91  1  0.749080  0.042217  0.389021  1
  S  S92  1  0.833040  0.166237  0.389161  1
  S  S93  1  0.916581  0.290302  0.389105  1
  S  S94  1  0.999990  0.414144  0.388774  1
  S  S95  1  0.916322  0.041653  0.389280  1
  S  S96  1  1.000002  0.165865  0.389209  1
  S  S97  1  0.087229  0.793977  0.609909  1
  S  S98  1  0.168909  0.918295  0.611649  1
  S  S99  1  0.083592  0.537997  0.610950  1
  S  S100  1  0.164686  0.666704  0.609270  1
  S  S101  1  0.251568  0.792496  0.611190  1
  S  S102  1  0.334374  0.917341  0.610961  1
  S  S103  1  0.083410  0.290315  0.610912  1
  S  S104  1  0.166838  0.414968  0.610947  1
  S  S105  1  0.249630  0.541343  0.610632  1
  S  S106  1  0.332736  0.666626  0.610516  1
  S  S107  1  0.416961  0.791934  0.610797  1
  S  S108  1  0.500015  0.917095  0.610911  1
  S  S109  1  0.083708  0.041679  0.610752  1
  S  S110  1  0.166973  0.166246  0.610841  1
  S  S111  1  0.250203  0.291073  0.610877  1
  S  S112  1  0.333285  0.416593  0.610665  1
  S  S113  1  0.416510  0.541869  0.610580  1
  S  S114  1  0.499995  0.666829  0.610642  1
  S  S115  1  0.583055  0.791924  0.610790  1
  S  S116  1  0.665657  0.917323  0.610959  1
  S  S117  1  0.250958  0.042244  0.610974  1
  S  S118  1  0.333743  0.166865  0.610878  1
  S  S119  1  0.416752  0.291893  0.610781  1
  S  S120  1  0.499988  0.416935  0.610703  1
  S  S121  1  0.583462  0.541862  0.610580  1
  S  S122  1  0.667252  0.666614  0.610504  1
  S  S123  1  0.748452  0.792470  0.611173  1
  S  S124  1  0.831123  0.918260  0.611631  1
  S  S125  1  0.417062  0.042160  0.610920  1
  S  S126  1  0.500006  0.167064  0.610860  1
  S  S127  1  0.583243  0.291885  0.610785  1
  S  S128  1  0.666694  0.416582  0.610668  1
  S  S129  1  0.750341  0.541327  0.610620  1
  S  S130  1  0.835282  0.666678  0.609260  1
  S  S131  1  0.912803  0.793937  0.609884  1
  S  S132  1  0.000007  0.917218  0.610087  1
  S  S133  1  0.582962  0.042152  0.610922  1
  S  S134  1  0.666270  0.166852  0.610883  1
  S  S135  1  0.749789  0.291059  0.610882  1
  S  S136  1  0.833138  0.414953  0.610946  1
  S  S137  1  0.916370  0.537976  0.610953  1
  S  S138  1  0.999974  0.660075  0.609381  1
  S  S139  1  0.749070  0.042222  0.610980  1
  S  S140  1  0.833037  0.166234  0.610846  1
  S  S141  1  0.916582  0.290309  0.610914  1
  S  S142  1  0.999989  0.414178  0.611195  1
  S  S143  1  0.916307  0.041669  0.610753  1
  S  S144  1  1.000002  0.165864  0.610800  1
