# generated using pymatgen
data_CrW48S95
_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   CrW48S95
_chemical_formula_sum   'Cr1 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
  Cr  Cr1  1  0.083333  0.791710  0.347782  1
  W  W2  1  0.002448  0.751338  0.508396  1
  W  W3  1  0.083333  0.872516  0.508406  1
  W  W4  1  0.000101  0.500895  0.500546  1
  W  W5  1  0.083333  0.626998  0.504143  1
  W  W6  1  0.164218  0.751338  0.508396  1
  W  W7  1  0.248246  0.874090  0.503856  1
  W  W8  1  0.000052  0.250064  0.498994  1
  W  W9  1  0.083333  0.375551  0.499533  1
  W  W10  1  0.166565  0.500896  0.500547  1
  W  W11  1  0.249443  0.625989  0.500880  1
  W  W12  1  0.332278  0.750098  0.500604  1
  W  W13  1  0.416115  0.874598  0.500215  1
  W  W14  1  0.000512  -0.000917  0.500898  1
  W  W15  1  0.083333  0.124535  0.499224  1
  W  W16  1  0.166615  0.250064  0.498993  1
  W  W17  1  0.249863  0.375353  0.499246  1
  W  W18  1  0.333057  0.500705  0.499178  1
  W  W19  1  0.416256  0.625317  0.498843  1
  W  W20  1  0.499626  0.749917  0.498761  1
  W  W21  1  0.583333  0.874651  0.499362  1
  W  W22  1  0.166155  -0.000917  0.500898  1
  W  W23  1  0.249532  0.124481  0.499258  1
  W  W24  1  0.333127  0.249877  0.499055  1
  W  W25  1  0.416475  0.375194  0.498897  1
  W  W26  1  0.499943  0.500199  0.498505  1
  W  W27  1  0.583333  0.625245  0.498258  1
  W  W28  1  0.667040  0.749917  0.498761  1
  W  W29  1  0.750552  0.874598  0.500214  1
  W  W30  1  0.332715  -0.000589  0.500420  1
  W  W31  1  0.416440  0.124621  0.499474  1
  W  W32  1  0.499876  0.249799  0.499116  1
  W  W33  1  0.583333  0.375090  0.498741  1
  W  W34  1  0.666724  0.500199  0.498505  1
  W  W35  1  0.750411  0.625317  0.498843  1
  W  W36  1  0.834389  0.750098  0.500604  1
  W  W37  1  0.918420  0.874091  0.503857  1
  W  W38  1  0.499705  -0.000503  0.499876  1
  W  W39  1  0.583333  0.124541  0.499562  1
  W  W40  1  0.666791  0.249798  0.499116  1
  W  W41  1  0.750191  0.375194  0.498897  1
  W  W42  1  0.833609  0.500704  0.499177  1
  W  W43  1  0.917224  0.625989  0.500880  1
  W  W44  1  0.666961  -0.000503  0.499876  1
  W  W45  1  0.750227  0.124620  0.499474  1
  W  W46  1  0.833540  0.249877  0.499055  1
  W  W47  1  0.916804  0.375353  0.499246  1
  W  W48  1  0.833951  -0.000589  0.500420  1
  W  W49  1  0.917134  0.124481  0.499258  1
  S  S50  1  0.164361  0.912718  0.393015  1
  S  S51  1  0.083333  0.543961  0.391377  1
  S  S52  1  0.163849  0.670465  0.393125  1
  S  S53  1  0.244917  0.791963  0.392890  1
  S  S54  1  0.331371  0.915555  0.391036  1
  S  S55  1  0.083333  0.292099  0.388578  1
  S  S56  1  0.166493  0.417757  0.389168  1
  S  S57  1  0.249143  0.543036  0.389423  1
  S  S58  1  0.332175  0.667298  0.389165  1
  S  S59  1  0.415214  0.791669  0.389004  1
  S  S60  1  0.499428  0.916214  0.389113  1
  S  S61  1  0.083333  0.040508  0.389453  1
  S  S62  1  0.166539  0.166348  0.388449  1
  S  S63  1  0.249869  0.291903  0.388493  1
  S  S64  1  0.332996  0.417196  0.388566  1
  S  S65  1  0.416214  0.542028  0.388111  1
  S  S66  1  0.499585  0.666868  0.387787  1
  S  S67  1  0.583333  0.791646  0.388232  1
  S  S68  1  0.667238  0.916214  0.389113  1
  S  S69  1  0.249221  0.040372  0.389396  1
  S  S70  1  0.333046  0.166170  0.388722  1
  S  S71  1  0.416515  0.291579  0.388521  1
  S  S72  1  0.499854  0.416712  0.388139  1
  S  S73  1  0.583333  0.541835  0.387733  1
  S  S74  1  0.667082  0.666868  0.387787  1
  S  S75  1  0.751453  0.791669  0.389004  1
  S  S76  1  0.835296  0.915554  0.391036  1
  S  S77  1  0.416076  0.040881  0.389316  1
  S  S78  1  0.499896  0.166145  0.388861  1
  S  S79  1  0.583333  0.291421  0.388519  1
  S  S80  1  0.666813  0.416712  0.388139  1
  S  S81  1  0.750452  0.542028  0.388111  1
  S  S82  1  0.834492  0.667298  0.389164  1
  S  S83  1  0.921749  0.791963  0.392891  1
  S  S84  1  0.002306  0.912718  0.393015  1
  S  S85  1  0.583333  0.041015  0.389241  1
  S  S86  1  0.666770  0.166145  0.388861  1
  S  S87  1  0.750152  0.291579  0.388521  1
  S  S88  1  0.833671  0.417196  0.388565  1
  S  S89  1  0.917524  0.543036  0.389423  1
  S  S90  1  0.002818  0.670465  0.393125  1
  S  S91  1  0.750591  0.040881  0.389316  1
  S  S92  1  0.833621  0.166169  0.388722  1
  S  S93  1  0.916798  0.291903  0.388493  1
  S  S94  1  0.000174  0.417757  0.389168  1
  S  S95  1  0.917445  0.040372  0.389396  1
  S  S96  1  0.000128  0.166348  0.388450  1
  S  S97  1  0.083333  0.791704  0.621344  1
  S  S98  1  0.166168  0.917125  0.615607  1
  S  S99  1  0.083333  0.541844  0.612223  1
  S  S100  1  0.167552  0.666990  0.615680  1
  S  S101  1  0.250396  0.791007  0.615466  1
  S  S102  1  0.333477  0.916484  0.611938  1
  S  S103  1  0.083333  0.291800  0.609683  1
  S  S104  1  0.166751  0.416973  0.610371  1
  S  S105  1  0.250289  0.542279  0.610922  1
  S  S106  1  0.333566  0.666780  0.610828  1
  S  S107  1  0.416581  0.791166  0.610518  1
  S  S108  1  0.500023  0.916103  0.610466  1
  S  S109  1  0.083333  0.041666  0.611042  1
  S  S110  1  0.166502  0.166612  0.609712  1
  S  S111  1  0.249883  0.291785  0.609653  1
  S  S112  1  0.333311  0.417088  0.609632  1
  S  S113  1  0.416759  0.542004  0.609478  1
  S  S114  1  0.500016  0.666648  0.609259  1
  S  S115  1  0.583333  0.791200  0.609531  1
  S  S116  1  0.666644  0.916103  0.610466  1
  S  S117  1  0.249489  0.041504  0.610869  1
  S  S118  1  0.332951  0.166447  0.609740  1
  S  S119  1  0.416511  0.291716  0.609493  1
  S  S120  1  0.499983  0.416905  0.609263  1
  S  S121  1  0.583333  0.541946  0.609000  1
  S  S122  1  0.666651  0.666648  0.609259  1
  S  S123  1  0.750085  0.791166  0.610518  1
  S  S124  1  0.833189  0.916484  0.611938  1
  S  S125  1  0.416421  0.041373  0.610513  1
  S  S126  1  0.499849  0.166439  0.609907  1
  S  S127  1  0.583333  0.291676  0.609429  1
  S  S128  1  0.666684  0.416905  0.609263  1
  S  S129  1  0.749908  0.542004  0.609477  1
  S  S130  1  0.833100  0.666780  0.610828  1
  S  S131  1  0.916271  0.791007  0.615466  1
  S  S132  1  0.000498  0.917125  0.615608  1
  S  S133  1  0.583333  0.041212  0.610338  1
  S  S134  1  0.666818  0.166439  0.609907  1
  S  S135  1  0.750156  0.291716  0.609493  1
  S  S136  1  0.833356  0.417088  0.609631  1
  S  S137  1  0.916378  0.542279  0.610921  1
  S  S138  1  -0.000885  0.666990  0.615680  1
  S  S139  1  0.750246  0.041373  0.610513  1
  S  S140  1  0.833716  0.166447  0.609740  1
  S  S141  1  0.916783  0.291785  0.609653  1
  S  S142  1  -0.000084  0.416973  0.610370  1
  S  S143  1  0.917178  0.041504  0.610869  1
  S  S144  1  0.000164  0.166611  0.609713  1
