# 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  -0.000023  0.733328  0.499998  1
  W  W2  1  0.086846  0.877305  0.500000  1
  W  W3  1  0.000001  0.496734  0.499998  1
  W  W4  1  0.082314  0.620534  0.499999  1
  W  W5  1  0.166126  0.752208  0.500000  1
  W  W6  1  0.251484  0.876696  0.500001  1
  W  W7  1  -0.000000  0.248885  0.499997  1
  W  W8  1  0.083501  0.373245  0.499998  1
  W  W9  1  0.166915  0.497995  0.500000  1
  W  W10  1  0.248914  0.625549  0.500001  1
  W  W11  1  0.333819  0.750866  0.500001  1
  W  W12  1  0.417123  0.876074  0.500000  1
  W  W13  1  -0.000000  -0.000045  0.500001  1
  W  W14  1  0.083611  0.124609  0.499998  1
  W  W15  1  0.167010  0.249340  0.500000  1
  W  W16  1  0.250303  0.374345  0.500001  1
  W  W17  1  0.333081  0.500437  0.500002  1
  W  W18  1  0.416356  0.625799  0.500002  1
  W  W19  1  0.500000  0.750981  0.500001  1
  W  W20  1  0.582876  0.876074  0.499999  1
  W  W21  1  0.168257  0.000931  0.500002  1
  W  W22  1  0.250832  0.125488  0.500000  1
  W  W23  1  0.333703  0.250284  0.500000  1
  W  W24  1  0.416692  0.375618  0.500001  1
  W  W25  1  0.500000  0.500799  0.500002  1
  W  W26  1  0.583644  0.625799  0.500001  1
  W  W27  1  0.666181  0.750867  0.500000  1
  W  W28  1  0.748516  0.876696  0.499999  1
  W  W29  1  0.334268  0.001005  0.499999  1
  W  W30  1  0.416998  0.125840  0.499998  1
  W  W31  1  0.500000  0.250789  0.499997  1
  W  W32  1  0.583308  0.375618  0.500000  1
  W  W33  1  0.666919  0.500437  0.500000  1
  W  W34  1  0.751087  0.625550  0.500000  1
  W  W35  1  0.833876  0.752208  0.499999  1
  W  W36  1  0.913154  0.877308  0.499999  1
  W  W37  1  0.500000  0.000998  0.499998  1
  W  W38  1  0.583002  0.125840  0.499996  1
  W  W39  1  0.666297  0.250284  0.499996  1
  W  W40  1  0.749697  0.374345  0.499999  1
  W  W41  1  0.833087  0.497996  0.499999  1
  W  W42  1  0.917688  0.620536  0.499999  1
  W  W43  1  0.665732  0.001005  0.499996  1
  W  W44  1  0.749167  0.125488  0.499996  1
  W  W45  1  0.832990  0.249341  0.499997  1
  W  W46  1  0.916500  0.373246  0.499997  1
  W  W47  1  0.831742  0.000930  0.499999  1
  W  W48  1  0.916388  0.124609  0.499997  1
  S  S49  1  0.086271  0.795459  0.389811  1
  S  S50  1  0.169044  0.918518  0.388297  1
  S  S51  1  0.083674  0.537924  0.388726  1
  S  S52  1  0.164371  0.667473  0.390690  1
  S  S53  1  0.250628  0.792740  0.389791  1
  S  S54  1  0.334408  0.917818  0.388886  1
  S  S55  1  0.083454  0.290314  0.389125  1
  S  S56  1  0.166884  0.415133  0.389114  1
  S  S57  1  0.249526  0.541949  0.389450  1
  S  S58  1  0.332544  0.667253  0.389479  1
  S  S59  1  0.416795  0.792581  0.389208  1
  S  S60  1  0.500000  0.917716  0.389073  1
  S  S61  1  0.083581  0.041472  0.389291  1
  S  S62  1  0.166978  0.166243  0.389241  1
  S  S63  1  0.250230  0.291274  0.389150  1
  S  S64  1  0.333241  0.417064  0.389370  1
  S  S65  1  0.416453  0.542434  0.389464  1
  S  S66  1  0.500000  0.667475  0.389518  1
  S  S67  1  0.583206  0.792582  0.389208  1
  S  S68  1  0.665592  0.917818  0.388888  1
  S  S69  1  0.251030  0.042495  0.389050  1
  S  S70  1  0.333820  0.167225  0.389066  1
  S  S71  1  0.416757  0.292389  0.389244  1
  S  S72  1  0.500000  0.417482  0.389370  1
  S  S73  1  0.583548  0.542434  0.389464  1
  S  S74  1  0.667457  0.667254  0.389480  1
  S  S75  1  0.749373  0.792740  0.389793  1
  S  S76  1  0.830954  0.918519  0.388296  1
  S  S77  1  0.417092  0.042668  0.389019  1
  S  S78  1  0.500000  0.167590  0.389155  1
  S  S79  1  0.583243  0.292390  0.389245  1
  S  S80  1  0.666760  0.417065  0.389372  1
  S  S81  1  0.750476  0.541950  0.389451  1
  S  S82  1  0.835631  0.667473  0.390693  1
  S  S83  1  0.913730  0.795463  0.389808  1
  S  S84  1  -0.000000  0.916075  0.390771  1
  S  S85  1  0.582908  0.042668  0.389020  1
  S  S86  1  0.666179  0.167226  0.389068  1
  S  S87  1  0.749770  0.291275  0.389152  1
  S  S88  1  0.833117  0.415134  0.389116  1
  S  S89  1  0.916328  0.537926  0.388728  1
  S  S90  1  0.000004  0.657441  0.386119  1
  S  S91  1  0.748969  0.042495  0.389052  1
  S  S92  1  0.833021  0.166243  0.389243  1
  S  S93  1  0.916546  0.290315  0.389126  1
  S  S94  1  -0.000000  0.414162  0.388877  1
  S  S95  1  0.916418  0.041472  0.389292  1
  S  S96  1  -0.000001  0.165798  0.389286  1
  S  S97  1  0.086272  0.795460  0.610190  1
  S  S98  1  0.169044  0.918518  0.611702  1
  S  S99  1  0.083674  0.537924  0.611276  1
  S  S100  1  0.164371  0.667473  0.609308  1
  S  S101  1  0.250629  0.792741  0.610207  1
  S  S102  1  0.334408  0.917818  0.611110  1
  S  S103  1  0.083453  0.290314  0.610875  1
  S  S104  1  0.166883  0.415133  0.610888  1
  S  S105  1  0.249525  0.541950  0.610550  1
  S  S106  1  0.332544  0.667254  0.610519  1
  S  S107  1  0.416795  0.792582  0.610790  1
  S  S108  1  0.500000  0.917716  0.610925  1
  S  S109  1  0.083582  0.041473  0.610709  1
  S  S110  1  0.166978  0.166242  0.610757  1
  S  S111  1  0.250230  0.291274  0.610851  1
  S  S112  1  0.333241  0.417065  0.610632  1
  S  S113  1  0.416452  0.542435  0.610537  1
  S  S114  1  0.500000  0.667475  0.610480  1
  S  S115  1  0.583206  0.792581  0.610790  1
  S  S116  1  0.665592  0.917818  0.611113  1
  S  S117  1  0.251030  0.042494  0.610949  1
  S  S118  1  0.333820  0.167224  0.610936  1
  S  S119  1  0.416757  0.292389  0.610759  1
  S  S120  1  0.500000  0.417482  0.610633  1
  S  S121  1  0.583548  0.542436  0.610538  1
  S  S122  1  0.667457  0.667254  0.610519  1
  S  S123  1  0.749373  0.792740  0.610207  1
  S  S124  1  0.830954  0.918519  0.611706  1
  S  S125  1  0.417092  0.042667  0.610981  1
  S  S126  1  0.500000  0.167591  0.610847  1
  S  S127  1  0.583243  0.292389  0.610760  1
  S  S128  1  0.666759  0.417066  0.610634  1
  S  S129  1  0.750476  0.541951  0.610552  1
  S  S130  1  0.835632  0.667474  0.609306  1
  S  S131  1  0.913730  0.795463  0.610192  1
  S  S132  1  0.000000  0.916074  0.609229  1
  S  S133  1  0.582907  0.042667  0.610982  1
  S  S134  1  0.666179  0.167225  0.610938  1
  S  S135  1  0.749770  0.291275  0.610853  1
  S  S136  1  0.833118  0.415134  0.610889  1
  S  S137  1  0.916328  0.537927  0.611274  1
  S  S138  1  0.000003  0.657443  0.613876  1
  S  S139  1  0.748969  0.042495  0.610951  1
  S  S140  1  0.833022  0.166242  0.610759  1
  S  S141  1  0.916547  0.290315  0.610875  1
  S  S142  1  0.000001  0.414162  0.611127  1
  S  S143  1  0.916418  0.041474  0.610710  1
  S  S144  1  -0.000000  0.165798  0.610712  1
