# 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  0.082329  0.778178  0.363952  1
  W  W2  1  -0.001085  0.751656  0.511433  1
  W  W3  1  0.083575  0.871076  0.506423  1
  W  W4  1  0.000012  0.500592  0.500022  1
  W  W5  1  0.083301  0.626474  0.504685  1
  W  W6  1  0.167536  0.752001  0.510947  1
  W  W7  1  0.249628  0.874434  0.504634  1
  W  W8  1  0.000092  0.249847  0.497827  1
  W  W9  1  0.083340  0.375249  0.498355  1
  W  W10  1  0.166645  0.500612  0.499975  1
  W  W11  1  0.249540  0.625976  0.501817  1
  W  W12  1  0.333019  0.750390  0.502562  1
  W  W13  1  0.416625  0.875078  0.501324  1
  W  W14  1  0.000510  -0.001313  0.500514  1
  W  W15  1  0.083367  0.124416  0.498388  1
  W  W16  1  0.166611  0.249857  0.497845  1
  W  W17  1  0.249865  0.375211  0.498042  1
  W  W18  1  0.333065  0.500494  0.498612  1
  W  W19  1  0.416519  0.625326  0.499588  1
  W  W20  1  0.499922  0.750235  0.500032  1
  W  W21  1  0.583350  0.875187  0.500263  1
  W  W22  1  0.166240  -0.001283  0.500535  1
  W  W23  1  0.249756  0.124503  0.498523  1
  W  W24  1  0.333162  0.249974  0.497822  1
  W  W25  1  0.416510  0.375210  0.497626  1
  W  W26  1  0.499900  0.500225  0.497940  1
  W  W27  1  0.583311  0.625236  0.498824  1
  W  W28  1  0.666718  0.750224  0.500077  1
  W  W29  1  0.750076  0.875064  0.501343  1
  W  W30  1  0.333122  -0.000131  0.500473  1
  W  W31  1  0.416561  0.125015  0.498733  1
  W  W32  1  0.499916  0.250150  0.497826  1
  W  W33  1  0.583336  0.375187  0.497451  1
  W  W34  1  0.666733  0.500212  0.497971  1
  W  W35  1  0.750101  0.625293  0.499698  1
  W  W36  1  0.833606  0.750350  0.502726  1
  W  W37  1  0.917077  0.874386  0.504672  1
  W  W38  1  0.499944  0.000096  0.499912  1
  W  W39  1  0.583360  0.125154  0.498771  1
  W  W40  1  0.666784  0.250137  0.497806  1
  W  W41  1  0.750157  0.375187  0.497632  1
  W  W42  1  0.833564  0.500452  0.498685  1
  W  W43  1  0.917057  0.625905  0.501989  1
  W  W44  1  0.666775  0.000087  0.499894  1
  W  W45  1  0.750161  0.124997  0.498682  1
  W  W46  1  0.833539  0.249955  0.497794  1
  W  W47  1  0.916813  0.375194  0.498054  1
  W  W48  1  0.833611  -0.000155  0.500418  1
  W  W49  1  0.916970  0.124472  0.498470  1
  S  S50  1  0.165053  0.912163  0.393063  1
  S  S51  1  0.083309  0.543999  0.391215  1
  S  S52  1  0.164154  0.671586  0.394339  1
  S  S53  1  0.246636  0.792153  0.394246  1
  S  S54  1  0.332116  0.915819  0.391607  1
  S  S55  1  0.083355  0.291866  0.387307  1
  S  S56  1  0.166466  0.417679  0.388071  1
  S  S57  1  0.249172  0.543394  0.389386  1
  S  S58  1  0.332346  0.667679  0.390570  1
  S  S59  1  0.415614  0.791926  0.390502  1
  S  S60  1  0.499608  0.916527  0.389751  1
  S  S61  1  0.083370  0.040012  0.388939  1
  S  S62  1  0.166609  0.166043  0.387494  1
  S  S63  1  0.249828  0.291770  0.387151  1
  S  S64  1  0.332965  0.417305  0.387360  1
  S  S65  1  0.416228  0.542431  0.387927  1
  S  S66  1  0.499643  0.667248  0.388690  1
  S  S67  1  0.583339  0.791969  0.389348  1
  S  S68  1  0.667111  0.916507  0.389746  1
  S  S69  1  0.249430  0.040173  0.389118  1
  S  S70  1  0.333114  0.166171  0.387652  1
  S  S71  1  0.416470  0.291708  0.387002  1
  S  S72  1  0.499834  0.416991  0.386892  1
  S  S73  1  0.583329  0.542193  0.387461  1
  S  S74  1  0.667022  0.667232  0.388748  1
  S  S75  1  0.751070  0.791879  0.390581  1
  S  S76  1  0.834611  0.915766  0.391613  1
  S  S77  1  0.416325  0.041145  0.389011  1
  S  S78  1  0.499938  0.166445  0.387735  1
  S  S79  1  0.583345  0.291674  0.386955  1
  S  S80  1  0.666837  0.416986  0.386903  1
  S  S81  1  0.750417  0.542422  0.387999  1
  S  S82  1  0.834273  0.667644  0.390747  1
  S  S83  1  0.920090  0.792027  0.394451  1
  S  S84  1  0.001817  0.912050  0.393149  1
  S  S85  1  0.583356  0.041391  0.388870  1
  S  S86  1  0.666773  0.166435  0.387703  1
  S  S87  1  0.750219  0.291695  0.386985  1
  S  S88  1  0.833700  0.417292  0.387389  1
  S  S89  1  0.917441  0.543367  0.389489  1
  S  S90  1  0.002398  0.671483  0.394460  1
  S  S91  1  0.750391  0.041122  0.388967  1
  S  S92  1  0.833611  0.166153  0.387606  1
  S  S93  1  0.916871  0.291770  0.387141  1
  S  S94  1  0.000200  0.417683  0.388090  1
  S  S95  1  0.917326  0.040126  0.389066  1
  S  S96  1  0.000126  0.166033  0.387474  1
  S  S97  1  0.083316  0.791340  0.621056  1
  S  S98  1  0.165834  0.916780  0.614629  1
  S  S99  1  0.083350  0.541165  0.611821  1
  S  S100  1  0.167243  0.665812  0.616558  1
  S  S101  1  0.252524  0.792416  0.617936  1
  S  S102  1  0.334104  0.917435  0.612805  1
  S  S103  1  0.083342  0.291550  0.608590  1
  S  S104  1  0.166755  0.416473  0.609382  1
  S  S105  1  0.250362  0.541667  0.610655  1
  S  S106  1  0.333831  0.666383  0.611867  1
  S  S107  1  0.417476  0.791723  0.611968  1
  S  S108  1  0.500320  0.917063  0.611239  1
  S  S109  1  0.083346  0.041557  0.610146  1
  S  S110  1  0.166520  0.166580  0.608820  1
  S  S111  1  0.249901  0.291659  0.608516  1
  S  S112  1  0.333327  0.416737  0.608669  1
  S  S113  1  0.416795  0.541522  0.609311  1
  S  S114  1  0.500191  0.666563  0.610114  1
  S  S115  1  0.583311  0.791762  0.610765  1
  S  S116  1  0.666387  0.917062  0.611239  1
  S  S117  1  0.249482  0.041716  0.610378  1
  S  S118  1  0.333024  0.166804  0.608941  1
  S  S119  1  0.416509  0.291865  0.608412  1
  S  S120  1  0.499980  0.416697  0.608298  1
  S  S121  1  0.583303  0.541555  0.608841  1
  S  S122  1  0.666399  0.666553  0.610162  1
  S  S123  1  0.749136  0.791730  0.612041  1
  S  S124  1  0.832621  0.917439  0.612781  1
  S  S125  1  0.416689  0.042215  0.610375  1
  S  S126  1  0.499927  0.167130  0.609122  1
  S  S127  1  0.583352  0.291934  0.608327  1
  S  S128  1  0.666683  0.416678  0.608314  1
  S  S129  1  0.749816  0.541472  0.609392  1
  S  S130  1  0.832753  0.666338  0.612043  1
  S  S131  1  0.913983  0.792521  0.618156  1
  S  S132  1  0.000932  0.916711  0.614539  1
  S  S133  1  0.583364  0.042190  0.610194  1
  S  S134  1  0.666812  0.167116  0.609100  1
  S  S135  1  0.750188  0.291833  0.608397  1
  S  S136  1  0.833333  0.416680  0.608695  1
  S  S137  1  0.916270  0.541572  0.610761  1
  S  S138  1  -0.000586  0.665532  0.616860  1
  S  S139  1  0.750054  0.042201  0.610326  1
  S  S140  1  0.833700  0.166771  0.608885  1
  S  S141  1  0.916791  0.291630  0.608504  1
  S  S142  1  -0.000072  0.416449  0.609405  1
  S  S143  1  0.917254  0.041685  0.610326  1
  S  S144  1  0.000181  0.166562  0.608787  1
