# generated using pymatgen
data_CrW47S96
_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   CrW47S96
_chemical_formula_sum   'Cr1 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
  Cr  Cr1  1  -0.000001  0.750011  0.500002  1
  W  W2  1  0.083010  0.874466  0.500000  1
  W  W3  1  0.000000  0.500191  0.500000  1
  W  W4  1  0.082961  0.625503  0.500000  1
  W  W5  1  0.165981  0.750027  0.500000  1
  W  W6  1  0.249807  0.874907  0.500000  1
  W  W7  1  0.000000  0.249997  0.500000  1
  W  W8  1  0.083328  0.375060  0.500000  1
  W  W9  1  0.166473  0.500265  0.500000  1
  W  W10  1  0.249761  0.625122  0.500000  1
  W  W11  1  0.332980  0.750018  0.500000  1
  W  W12  1  0.416614  0.874971  0.500000  1
  W  W13  1  0.000000  -0.000232  0.500000  1
  W  W14  1  0.083323  0.124920  0.500000  1
  W  W15  1  0.166660  0.249999  0.500000  1
  W  W16  1  0.249954  0.375073  0.500000  1
  W  W17  1  0.333257  0.500050  0.500000  1
  W  W18  1  0.416598  0.625039  0.500000  1
  W  W19  1  0.500000  0.749991  0.500000  1
  W  W20  1  0.583386  0.874971  0.500000  1
  W  W21  1  0.166500  -0.000277  0.500000  1
  W  W22  1  0.249953  0.124934  0.500000  1
  W  W23  1  0.333319  0.250003  0.500000  1
  W  W24  1  0.416657  0.375013  0.500000  1
  W  W25  1  0.500000  0.500020  0.500000  1
  W  W26  1  0.583402  0.625039  0.500000  1
  W  W27  1  0.667020  0.750018  0.500000  1
  W  W28  1  0.750193  0.874907  0.500000  1
  W  W29  1  0.333278  -0.000031  0.500000  1
  W  W30  1  0.416657  0.124996  0.500000  1
  W  W31  1  0.500000  0.250006  0.500000  1
  W  W32  1  0.583343  0.375013  0.500000  1
  W  W33  1  0.666743  0.500050  0.500000  1
  W  W34  1  0.750239  0.625122  0.500000  1
  W  W35  1  0.834019  0.750027  0.500000  1
  W  W36  1  0.916990  0.874466  0.500000  1
  W  W37  1  0.500000  -0.000012  0.500000  1
  W  W38  1  0.583343  0.124996  0.500000  1
  W  W39  1  0.666681  0.250003  0.500000  1
  W  W40  1  0.750046  0.375073  0.500000  1
  W  W41  1  0.833527  0.500265  0.500000  1
  W  W42  1  0.917039  0.625503  0.500000  1
  W  W43  1  0.666722  -0.000031  0.500000  1
  W  W44  1  0.750047  0.124934  0.500000  1
  W  W45  1  0.833340  0.249999  0.500000  1
  W  W46  1  0.916672  0.375060  0.500000  1
  W  W47  1  0.833500  -0.000277  0.500000  1
  W  W48  1  0.916677  0.124920  0.500000  1
  S  S49  1  0.080102  0.790045  0.392562  1
  S  S50  1  0.166371  0.916205  0.389221  1
  S  S51  1  0.083015  0.542112  0.389223  1
  S  S52  1  0.166296  0.666851  0.389163  1
  S  S53  1  0.249398  0.791685  0.389222  1
  S  S54  1  0.333272  0.916635  0.389261  1
  S  S55  1  0.083338  0.291678  0.389242  1
  S  S56  1  0.166607  0.416830  0.389273  1
  S  S57  1  0.249873  0.541761  0.389255  1
  S  S58  1  0.333184  0.666716  0.389260  1
  S  S59  1  0.416510  0.791619  0.389292  1
  S  S60  1  0.500000  0.916637  0.389249  1
  S  S61  1  0.083304  0.041525  0.389252  1
  S  S62  1  0.166651  0.166634  0.389244  1
  S  S63  1  0.249987  0.291695  0.389247  1
  S  S64  1  0.333310  0.416696  0.389242  1
  S  S65  1  0.416631  0.541686  0.389247  1
  S  S66  1  0.500000  0.666668  0.389254  1
  S  S67  1  0.583490  0.791619  0.389292  1
  S  S68  1  0.666728  0.916635  0.389261  1
  S  S69  1  0.249867  0.041538  0.389277  1
  S  S70  1  0.333306  0.166646  0.389245  1
  S  S71  1  0.416661  0.291668  0.389235  1
  S  S72  1  0.500000  0.416673  0.389236  1
  S  S73  1  0.583369  0.541686  0.389247  1
  S  S74  1  0.666816  0.666716  0.389260  1
  S  S75  1  0.750602  0.791685  0.389222  1
  S  S76  1  0.833629  0.916205  0.389221  1
  S  S77  1  0.416650  0.041661  0.389241  1
  S  S78  1  0.500000  0.166667  0.389235  1
  S  S79  1  0.583339  0.291668  0.389235  1
  S  S80  1  0.666690  0.416696  0.389242  1
  S  S81  1  0.750127  0.541761  0.389255  1
  S  S82  1  0.833704  0.666851  0.389163  1
  S  S83  1  0.919898  0.790045  0.392563  1
  S  S84  1  -0.000000  0.916299  0.389159  1
  S  S85  1  0.583350  0.041661  0.389241  1
  S  S86  1  0.666694  0.166646  0.389245  1
  S  S87  1  0.750013  0.291695  0.389247  1
  S  S88  1  0.833393  0.416830  0.389273  1
  S  S89  1  0.916985  0.542112  0.389223  1
  S  S90  1  0.000000  0.669903  0.392567  1
  S  S91  1  0.750133  0.041538  0.389277  1
  S  S92  1  0.833349  0.166634  0.389244  1
  S  S93  1  0.916662  0.291678  0.389242  1
  S  S94  1  0.000000  0.416730  0.389261  1
  S  S95  1  0.916696  0.041525  0.389251  1
  S  S96  1  0.000000  0.166626  0.389246  1
  S  S97  1  0.080101  0.790045  0.607437  1
  S  S98  1  0.166371  0.916205  0.610779  1
  S  S99  1  0.083015  0.542112  0.610777  1
  S  S100  1  0.166296  0.666851  0.610837  1
  S  S101  1  0.249398  0.791685  0.610778  1
  S  S102  1  0.333272  0.916635  0.610739  1
  S  S103  1  0.083338  0.291678  0.610758  1
  S  S104  1  0.166607  0.416830  0.610727  1
  S  S105  1  0.249873  0.541761  0.610745  1
  S  S106  1  0.333184  0.666716  0.610740  1
  S  S107  1  0.416510  0.791619  0.610708  1
  S  S108  1  0.500000  0.916637  0.610751  1
  S  S109  1  0.083304  0.041525  0.610748  1
  S  S110  1  0.166651  0.166634  0.610756  1
  S  S111  1  0.249987  0.291695  0.610753  1
  S  S112  1  0.333310  0.416696  0.610758  1
  S  S113  1  0.416631  0.541686  0.610753  1
  S  S114  1  0.500000  0.666668  0.610746  1
  S  S115  1  0.583490  0.791619  0.610708  1
  S  S116  1  0.666728  0.916635  0.610739  1
  S  S117  1  0.249867  0.041538  0.610723  1
  S  S118  1  0.333306  0.166646  0.610755  1
  S  S119  1  0.416661  0.291668  0.610765  1
  S  S120  1  0.500000  0.416673  0.610764  1
  S  S121  1  0.583369  0.541686  0.610753  1
  S  S122  1  0.666816  0.666716  0.610740  1
  S  S123  1  0.750602  0.791685  0.610778  1
  S  S124  1  0.833629  0.916205  0.610779  1
  S  S125  1  0.416650  0.041661  0.610759  1
  S  S126  1  0.500000  0.166667  0.610765  1
  S  S127  1  0.583339  0.291668  0.610765  1
  S  S128  1  0.666690  0.416696  0.610758  1
  S  S129  1  0.750127  0.541761  0.610745  1
  S  S130  1  0.833704  0.666851  0.610837  1
  S  S131  1  0.919899  0.790045  0.607437  1
  S  S132  1  -0.000000  0.916299  0.610841  1
  S  S133  1  0.583350  0.041661  0.610759  1
  S  S134  1  0.666694  0.166646  0.610755  1
  S  S135  1  0.750013  0.291695  0.610753  1
  S  S136  1  0.833393  0.416830  0.610727  1
  S  S137  1  0.916985  0.542112  0.610777  1
  S  S138  1  0.000000  0.669903  0.607433  1
  S  S139  1  0.750133  0.041538  0.610723  1
  S  S140  1  0.833349  0.166634  0.610756  1
  S  S141  1  0.916662  0.291678  0.610758  1
  S  S142  1  0.000000  0.416730  0.610739  1
  S  S143  1  0.916696  0.041525  0.610748  1
  S  S144  1  0.000000  0.166626  0.610754  1
