# 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  0.083333  0.791772  0.371071  1
  W  W2  1  0.001066  0.750618  0.505648  1
  W  W3  1  0.083333  0.873971  0.505652  1
  W  W4  1  -0.000032  0.500647  0.500072  1
  W  W5  1  0.083333  0.626814  0.502468  1
  W  W6  1  0.165601  0.750618  0.505648  1
  W  W7  1  0.248376  0.874171  0.502429  1
  W  W8  1  0.000053  0.250208  0.499296  1
  W  W9  1  0.083333  0.375459  0.499663  1
  W  W10  1  0.166699  0.500647  0.500072  1
  W  W11  1  0.249634  0.625682  0.500183  1
  W  W12  1  0.332632  0.749988  0.500066  1
  W  W13  1  0.416313  0.874605  0.499862  1
  W  W14  1  0.000396  -0.000529  0.500163  1
  W  W15  1  0.083334  0.125074  0.499267  1
  W  W16  1  0.166614  0.250208  0.499296  1
  W  W17  1  0.249909  0.375316  0.499549  1
  W  W18  1  0.333220  0.500325  0.499416  1
  W  W19  1  0.416629  0.625015  0.499124  1
  W  W20  1  0.499794  0.749830  0.498946  1
  W  W21  1  0.583333  0.874705  0.499351  1
  W  W22  1  0.166271  -0.000529  0.500163  1
  W  W23  1  0.249767  0.124844  0.499358  1
  W  W24  1  0.333208  0.250025  0.499529  1
  W  W25  1  0.416607  0.375056  0.499612  1
  W  W26  1  0.499978  0.500000  0.499228  1
  W  W27  1  0.583333  0.624935  0.498790  1
  W  W28  1  0.666872  0.749830  0.498946  1
  W  W29  1  0.750354  0.874605  0.499862  1
  W  W30  1  0.332857  -0.000287  0.500017  1
  W  W31  1  0.416492  0.124747  0.499699  1
  W  W32  1  0.499939  0.249850  0.499853  1
  W  W33  1  0.583333  0.374941  0.499712  1
  W  W34  1  0.666688  0.500000  0.499228  1
  W  W35  1  0.750038  0.625015  0.499124  1
  W  W36  1  0.834035  0.749988  0.500066  1
  W  W37  1  0.918291  0.874171  0.502429  1
  W  W38  1  0.499830  -0.000362  0.499786  1
  W  W39  1  0.583333  0.124710  0.499882  1
  W  W40  1  0.666728  0.249849  0.499853  1
  W  W41  1  0.750059  0.375056  0.499613  1
  W  W42  1  0.833446  0.500325  0.499416  1
  W  W43  1  0.917033  0.625682  0.500183  1
  W  W44  1  0.666837  -0.000362  0.499786  1
  W  W45  1  0.750175  0.124747  0.499700  1
  W  W46  1  0.833458  0.250024  0.499529  1
  W  W47  1  0.916757  0.375316  0.499549  1
  W  W48  1  0.833810  -0.000288  0.500017  1
  W  W49  1  0.916900  0.124843  0.499358  1
  S  S50  1  0.165145  0.914119  0.391572  1
  S  S51  1  0.083333  0.543380  0.390458  1
  S  S52  1  0.164863  0.669217  0.391560  1
  S  S53  1  0.246686  0.791840  0.391560  1
  S  S54  1  0.331819  0.915841  0.390380  1
  S  S55  1  0.083333  0.292114  0.388696  1
  S  S56  1  0.166553  0.417347  0.389083  1
  S  S57  1  0.249600  0.542428  0.389137  1
  S  S58  1  0.332897  0.666891  0.388959  1
  S  S59  1  0.415811  0.791588  0.388843  1
  S  S60  1  0.499610  0.916379  0.388979  1
  S  S61  1  0.083334  0.041346  0.389056  1
  S  S62  1  0.166658  0.166746  0.388542  1
  S  S63  1  0.249993  0.291918  0.388732  1
  S  S64  1  0.333282  0.416853  0.388821  1
  S  S65  1  0.416547  0.541658  0.388453  1
  S  S66  1  0.499851  0.666602  0.388103  1
  S  S67  1  0.583333  0.791556  0.388340  1
  S  S68  1  0.667057  0.916379  0.388979  1
  S  S69  1  0.249558  0.041053  0.389098  1
  S  S70  1  0.333275  0.166537  0.388836  1
  S  S71  1  0.416700  0.291601  0.388990  1
  S  S72  1  0.500006  0.416498  0.388790  1
  S  S73  1  0.583333  0.541487  0.388272  1
  S  S74  1  0.666816  0.666602  0.388103  1
  S  S75  1  0.750856  0.791588  0.388843  1
  S  S76  1  0.834848  0.915841  0.390381  1
  S  S77  1  0.416325  0.041230  0.389170  1
  S  S78  1  0.499982  0.166426  0.389153  1
  S  S79  1  0.583333  0.291477  0.389152  1
  S  S80  1  0.666661  0.416498  0.388790  1
  S  S81  1  0.750119  0.541658  0.388453  1
  S  S82  1  0.833769  0.666891  0.388959  1
  S  S83  1  0.919981  0.791840  0.391560  1
  S  S84  1  0.001521  0.914119  0.391572  1
  S  S85  1  0.583334  0.041332  0.389174  1
  S  S86  1  0.666685  0.166426  0.389153  1
  S  S87  1  0.749967  0.291601  0.388991  1
  S  S88  1  0.833385  0.416852  0.388823  1
  S  S89  1  0.917067  0.542428  0.389137  1
  S  S90  1  0.001804  0.669217  0.391560  1
  S  S91  1  0.750342  0.041230  0.389170  1
  S  S92  1  0.833392  0.166537  0.388836  1
  S  S93  1  0.916673  0.291918  0.388732  1
  S  S94  1  0.000113  0.417347  0.389083  1
  S  S95  1  0.917109  0.041053  0.389099  1
  S  S96  1  0.000009  0.166746  0.388541  1
  S  S97  1  0.083333  0.791738  0.616486  1
  S  S98  1  0.166046  0.917242  0.614053  1
  S  S99  1  0.083333  0.541962  0.611168  1
  S  S100  1  0.167541  0.666996  0.614088  1
  S  S101  1  0.250296  0.790929  0.614029  1
  S  S102  1  0.333327  0.916504  0.611054  1
  S  S103  1  0.083333  0.291890  0.610111  1
  S  S104  1  0.166703  0.417008  0.610463  1
  S  S105  1  0.250251  0.542061  0.610559  1
  S  S106  1  0.333630  0.666610  0.610410  1
  S  S107  1  0.416704  0.791231  0.610274  1
  S  S108  1  0.500003  0.916223  0.610317  1
  S  S109  1  0.083333  0.041944  0.610440  1
  S  S110  1  0.166588  0.166822  0.609981  1
  S  S111  1  0.249869  0.291842  0.610151  1
  S  S112  1  0.333283  0.416917  0.610213  1
  S  S113  1  0.416754  0.541775  0.609985  1
  S  S114  1  0.500102  0.666558  0.609652  1
  S  S115  1  0.583333  0.791287  0.609701  1
  S  S116  1  0.666663  0.916223  0.610317  1
  S  S117  1  0.249626  0.041705  0.610465  1
  S  S118  1  0.333076  0.166581  0.610164  1
  S  S119  1  0.416509  0.291660  0.610394  1
  S  S120  1  0.499964  0.416771  0.610279  1
  S  S121  1  0.583333  0.541739  0.609808  1
  S  S122  1  0.666565  0.666558  0.609652  1
  S  S123  1  0.749962  0.791231  0.610274  1
  S  S124  1  0.833340  0.916504  0.611054  1
  S  S125  1  0.416469  0.041412  0.610478  1
  S  S126  1  0.499869  0.166408  0.610509  1
  S  S127  1  0.583333  0.291576  0.610563  1
  S  S128  1  0.666703  0.416771  0.610279  1
  S  S129  1  0.749913  0.541775  0.609985  1
  S  S130  1  0.833037  0.666610  0.610410  1
  S  S131  1  0.916371  0.790929  0.614029  1
  S  S132  1  0.000621  0.917242  0.614054  1
  S  S133  1  0.583333  0.041276  0.610484  1
  S  S134  1  0.666797  0.166408  0.610509  1
  S  S135  1  0.750157  0.291660  0.610395  1
  S  S136  1  0.833383  0.416917  0.610213  1
  S  S137  1  0.916416  0.542061  0.610559  1
  S  S138  1  -0.000875  0.666996  0.614089  1
  S  S139  1  0.750198  0.041412  0.610479  1
  S  S140  1  0.833591  0.166581  0.610164  1
  S  S141  1  0.916798  0.291841  0.610152  1
  S  S142  1  -0.000036  0.417008  0.610463  1
  S  S143  1  0.917041  0.041705  0.610465  1
  S  S144  1  0.000079  0.166822  0.609981  1
