# generated using pymatgen
data_CuW48S95
_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   CuW48S95
_chemical_formula_sum   'Cu1 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
  Cu  Cu1  1  0.083334  0.791682  0.369778  1
  W  W2  1  0.001114  0.750631  0.505286  1
  W  W3  1  0.083333  0.873879  0.505273  1
  W  W4  1  0.000021  0.500783  0.500097  1
  W  W5  1  0.083333  0.626876  0.502365  1
  W  W6  1  0.165552  0.750631  0.505286  1
  W  W7  1  0.248299  0.874125  0.502324  1
  W  W8  1  0.000076  0.250083  0.499366  1
  W  W9  1  0.083333  0.375468  0.499645  1
  W  W10  1  0.166646  0.500783  0.500098  1
  W  W11  1  0.249520  0.625789  0.500141  1
  W  W12  1  0.332501  0.750066  0.500065  1
  W  W13  1  0.416180  0.874589  0.499957  1
  W  W14  1  0.000421  -0.000720  0.500161  1
  W  W15  1  0.083333  0.124780  0.499332  1
  W  W16  1  0.166591  0.250083  0.499366  1
  W  W17  1  0.249870  0.375342  0.499543  1
  W  W18  1  0.333106  0.500494  0.499433  1
  W  W19  1  0.416461  0.625194  0.499184  1
  W  W20  1  0.499724  0.749929  0.499079  1
  W  W21  1  0.583333  0.874697  0.499401  1
  W  W22  1  0.166246  -0.000720  0.500161  1
  W  W23  1  0.249680  0.124640  0.499441  1
  W  W24  1  0.333137  0.249928  0.499558  1
  W  W25  1  0.416517  0.375155  0.499580  1
  W  W26  1  0.499937  0.500161  0.499276  1
  W  W27  1  0.583333  0.625118  0.498950  1
  W  W28  1  0.666942  0.749929  0.499080  1
  W  W29  1  0.750487  0.874589  0.499957  1
  W  W30  1  0.332737  -0.000437  0.500115  1
  W  W31  1  0.416422  0.124666  0.499736  1
  W  W32  1  0.499916  0.249845  0.499821  1
  W  W33  1  0.583333  0.375030  0.499650  1
  W  W34  1  0.666730  0.500161  0.499276  1
  W  W35  1  0.750205  0.625194  0.499184  1
  W  W36  1  0.834166  0.750066  0.500065  1
  W  W37  1  0.918367  0.874125  0.502324  1
  W  W38  1  0.499770  -0.000431  0.499833  1
  W  W39  1  0.583333  0.124629  0.499890  1
  W  W40  1  0.666751  0.249845  0.499821  1
  W  W41  1  0.750150  0.375155  0.499580  1
  W  W42  1  0.833561  0.500494  0.499433  1
  W  W43  1  0.917146  0.625789  0.500141  1
  W  W44  1  0.666897  -0.000431  0.499833  1
  W  W45  1  0.750244  0.124666  0.499736  1
  W  W46  1  0.833530  0.249928  0.499558  1
  W  W47  1  0.916797  0.375342  0.499543  1
  W  W48  1  0.833930  -0.000437  0.500115  1
  W  W49  1  0.916987  0.124640  0.499441  1
  S  S50  1  0.165131  0.913999  0.391351  1
  S  S51  1  0.083333  0.543439  0.390452  1
  S  S52  1  0.164774  0.669267  0.391347  1
  S  S53  1  0.246603  0.791858  0.391353  1
  S  S54  1  0.331774  0.915789  0.390397  1
  S  S55  1  0.083333  0.292018  0.388854  1
  S  S56  1  0.166540  0.417473  0.389168  1
  S  S57  1  0.249497  0.542588  0.389127  1
  S  S58  1  0.332745  0.667027  0.388984  1
  S  S59  1  0.415716  0.791613  0.388906  1
  S  S60  1  0.499523  0.916291  0.389078  1
  S  S61  1  0.083333  0.041072  0.389091  1
  S  S62  1  0.166610  0.166535  0.388697  1
  S  S63  1  0.249928  0.291872  0.388904  1
  S  S64  1  0.333168  0.417003  0.388941  1
  S  S65  1  0.416433  0.541856  0.388586  1
  S  S66  1  0.499780  0.666748  0.388283  1
  S  S67  1  0.583333  0.791583  0.388479  1
  S  S68  1  0.667144  0.916291  0.389078  1
  S  S69  1  0.249476  0.040845  0.389154  1
  S  S70  1  0.333155  0.166384  0.389017  1
  S  S71  1  0.416608  0.291615  0.389176  1
  S  S72  1  0.499948  0.416657  0.388958  1
  S  S73  1  0.583333  0.541704  0.388493  1
  S  S74  1  0.666887  0.666748  0.388283  1
  S  S75  1  0.750951  0.791613  0.388907  1
  S  S76  1  0.834893  0.915789  0.390398  1
  S  S77  1  0.416190  0.041097  0.389313  1
  S  S78  1  0.499921  0.166342  0.389321  1
  S  S79  1  0.583333  0.291506  0.389287  1
  S  S80  1  0.666719  0.416657  0.388958  1
  S  S81  1  0.750233  0.541856  0.388586  1
  S  S82  1  0.833922  0.667027  0.388984  1
  S  S83  1  0.920064  0.791858  0.391353  1
  S  S84  1  0.001536  0.913999  0.391351  1
  S  S85  1  0.583333  0.041217  0.389307  1
  S  S86  1  0.666745  0.166342  0.389321  1
  S  S87  1  0.750058  0.291615  0.389176  1
  S  S88  1  0.833498  0.417003  0.388941  1
  S  S89  1  0.917170  0.542588  0.389127  1
  S  S90  1  0.001892  0.669267  0.391347  1
  S  S91  1  0.750476  0.041097  0.389313  1
  S  S92  1  0.833511  0.166384  0.389017  1
  S  S93  1  0.916739  0.291872  0.388904  1
  S  S94  1  0.000127  0.417473  0.389168  1
  S  S95  1  0.917191  0.040845  0.389154  1
  S  S96  1  0.000057  0.166535  0.388697  1
  S  S97  1  0.083333  0.791707  0.616123  1
  S  S98  1  0.165939  0.916976  0.613989  1
  S  S99  1  0.083333  0.542140  0.611187  1
  S  S100  1  0.167383  0.667168  0.614010  1
  S  S101  1  0.250032  0.790942  0.613956  1
  S  S102  1  0.333125  0.916374  0.611128  1
  S  S103  1  0.083333  0.291855  0.610008  1
  S  S104  1  0.166662  0.417107  0.610348  1
  S  S105  1  0.250117  0.542281  0.610587  1
  S  S106  1  0.333382  0.666765  0.610471  1
  S  S107  1  0.416478  0.791258  0.610390  1
  S  S108  1  0.499928  0.916163  0.610342  1
  S  S109  1  0.083333  0.041610  0.610521  1
  S  S110  1  0.166521  0.166604  0.609972  1
  S  S111  1  0.249826  0.291822  0.610046  1
  S  S112  1  0.333200  0.417052  0.610083  1
  S  S113  1  0.416619  0.541949  0.609946  1
  S  S114  1  0.499974  0.666693  0.609743  1
  S  S115  1  0.583333  0.791329  0.609792  1
  S  S116  1  0.666739  0.916163  0.610342  1
  S  S117  1  0.249483  0.041468  0.610568  1
  S  S118  1  0.332982  0.166453  0.610111  1
  S  S119  1  0.416454  0.291689  0.610175  1
  S  S120  1  0.499922  0.416873  0.610080  1
  S  S121  1  0.583333  0.541892  0.609792  1
  S  S122  1  0.666693  0.666693  0.609743  1
  S  S123  1  0.750189  0.791258  0.610390  1
  S  S124  1  0.833542  0.916374  0.611128  1
  S  S125  1  0.416373  0.041298  0.610461  1
  S  S126  1  0.499832  0.166372  0.610347  1
  S  S127  1  0.583333  0.291622  0.610308  1
  S  S128  1  0.666744  0.416873  0.610080  1
  S  S129  1  0.750047  0.541949  0.609946  1
  S  S130  1  0.833284  0.666765  0.610471  1
  S  S131  1  0.916634  0.790942  0.613956  1
  S  S132  1  0.000728  0.916976  0.613989  1
  S  S133  1  0.583333  0.041183  0.610402  1
  S  S134  1  0.666835  0.166372  0.610347  1
  S  S135  1  0.750212  0.291689  0.610175  1
  S  S136  1  0.833468  0.417052  0.610083  1
  S  S137  1  0.916550  0.542281  0.610587  1
  S  S138  1  -0.000717  0.667168  0.614011  1
  S  S139  1  0.750293  0.041298  0.610461  1
  S  S140  1  0.833685  0.166453  0.610111  1
  S  S141  1  0.916840  0.291822  0.610046  1
  S  S142  1  0.000004  0.417107  0.610348  1
  S  S143  1  0.917184  0.041468  0.610568  1
  S  S144  1  0.000145  0.166604  0.609972  1
