# 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  0.000003  0.745180  0.500000  1
  W  W2  1  0.082825  0.876831  0.500000  1
  W  W3  1  -0.000000  0.499287  0.500001  1
  W  W4  1  0.083863  0.624902  0.500001  1
  W  W5  1  0.167365  0.749802  0.500000  1
  W  W6  1  0.249934  0.875256  0.500000  1
  W  W7  1  -0.000000  0.249528  0.500000  1
  W  W8  1  0.082822  0.375257  0.500000  1
  W  W9  1  0.166185  0.500049  0.500000  1
  W  W10  1  0.249066  0.625734  0.500000  1
  W  W11  1  0.332770  0.750521  0.500000  1
  W  W12  1  0.416294  0.875322  0.500000  1
  W  W13  1  -0.000000  -0.000433  0.500000  1
  W  W14  1  0.083897  0.124993  0.499999  1
  W  W15  1  0.166754  0.249133  0.499999  1
  W  W16  1  0.250422  0.375547  0.499999  1
  W  W17  1  0.333030  0.499685  0.500000  1
  W  W18  1  0.416872  0.625732  0.500000  1
  W  W19  1  0.500000  0.749780  0.500000  1
  W  W20  1  0.583706  0.875322  0.500000  1
  W  W21  1  0.166836  -0.000889  0.500000  1
  W  W22  1  0.249577  0.125184  0.499999  1
  W  W23  1  0.333216  0.249861  0.499999  1
  W  W24  1  0.415808  0.375671  0.499999  1
  W  W25  1  0.500000  0.500305  0.500000  1
  W  W26  1  0.583128  0.625732  0.500000  1
  W  W27  1  0.667230  0.750521  0.500000  1
  W  W28  1  0.750066  0.875255  0.500000  1
  W  W29  1  0.333264  -0.000614  0.499999  1
  W  W30  1  0.417131  0.125561  0.499998  1
  W  W31  1  0.500000  0.249383  0.499998  1
  W  W32  1  0.584192  0.375671  0.499999  1
  W  W33  1  0.666969  0.499685  0.500000  1
  W  W34  1  0.750933  0.625734  0.500001  1
  W  W35  1  0.832634  0.749801  0.500000  1
  W  W36  1  0.917175  0.876831  0.500000  1
  W  W37  1  0.500000  -0.000109  0.499999  1
  W  W38  1  0.582869  0.125561  0.499998  1
  W  W39  1  0.666784  0.249861  0.499999  1
  W  W40  1  0.749578  0.375546  0.500000  1
  W  W41  1  0.833815  0.500049  0.500001  1
  W  W42  1  0.916135  0.624902  0.500001  1
  W  W43  1  0.666736  -0.000614  0.499999  1
  W  W44  1  0.750423  0.125184  0.499999  1
  W  W45  1  0.833246  0.249133  0.499999  1
  W  W46  1  0.917178  0.375257  0.500000  1
  W  W47  1  0.833164  -0.000889  0.500000  1
  W  W48  1  0.916103  0.124993  0.500000  1
  S  S49  1  0.079659  0.790126  0.394141  1
  S  S50  1  0.166621  0.916223  0.388685  1
  S  S51  1  0.082966  0.541679  0.389443  1
  S  S52  1  0.166168  0.667139  0.389193  1
  S  S53  1  0.249554  0.792131  0.389022  1
  S  S54  1  0.333223  0.916557  0.389314  1
  S  S55  1  0.083406  0.291490  0.389914  1
  S  S56  1  0.166499  0.416661  0.389746  1
  S  S57  1  0.249714  0.542096  0.389849  1
  S  S58  1  0.332994  0.666986  0.389785  1
  S  S59  1  0.416553  0.791840  0.389755  1
  S  S60  1  0.500000  0.916665  0.389616  1
  S  S61  1  0.083466  0.041471  0.389736  1
  S  S62  1  0.166677  0.166372  0.389164  1
  S  S63  1  0.249822  0.291799  0.389876  1
  S  S64  1  0.333095  0.416975  0.389113  1
  S  S65  1  0.416424  0.542064  0.389915  1
  S  S66  1  0.500000  0.666928  0.389288  1
  S  S67  1  0.583447  0.791840  0.389755  1
  S  S68  1  0.666777  0.916557  0.389314  1
  S  S69  1  0.250010  0.041487  0.389815  1
  S  S70  1  0.333265  0.166579  0.389664  1
  S  S71  1  0.416693  0.291906  0.389984  1
  S  S72  1  0.500000  0.416822  0.389995  1
  S  S73  1  0.583576  0.542064  0.389915  1
  S  S74  1  0.667006  0.666986  0.389785  1
  S  S75  1  0.750446  0.792131  0.389021  1
  S  S76  1  0.833379  0.916222  0.388685  1
  S  S77  1  0.416565  0.041813  0.389902  1
  S  S78  1  0.500000  0.166736  0.389096  1
  S  S79  1  0.583307  0.291906  0.389984  1
  S  S80  1  0.666905  0.416975  0.389113  1
  S  S81  1  0.750285  0.542095  0.389849  1
  S  S82  1  0.833831  0.667139  0.389193  1
  S  S83  1  0.920343  0.790123  0.394142  1
  S  S84  1  -0.000000  0.917025  0.388944  1
  S  S85  1  0.583435  0.041813  0.389902  1
  S  S86  1  0.666735  0.166579  0.389663  1
  S  S87  1  0.750178  0.291799  0.389876  1
  S  S88  1  0.833501  0.416661  0.389746  1
  S  S89  1  0.917034  0.541679  0.389443  1
  S  S90  1  -0.000000  0.666405  0.390371  1
  S  S91  1  0.749990  0.041487  0.389815  1
  S  S92  1  0.833323  0.166372  0.389164  1
  S  S93  1  0.916594  0.291490  0.389914  1
  S  S94  1  0.000000  0.416477  0.389110  1
  S  S95  1  0.916534  0.041471  0.389736  1
  S  S96  1  -0.000000  0.166178  0.389771  1
  S  S97  1  0.079659  0.790126  0.605859  1
  S  S98  1  0.166621  0.916223  0.611315  1
  S  S99  1  0.082966  0.541679  0.610556  1
  S  S100  1  0.166168  0.667139  0.610806  1
  S  S101  1  0.249553  0.792131  0.610978  1
  S  S102  1  0.333223  0.916557  0.610686  1
  S  S103  1  0.083406  0.291490  0.610087  1
  S  S104  1  0.166499  0.416662  0.610254  1
  S  S105  1  0.249714  0.542096  0.610151  1
  S  S106  1  0.332994  0.666986  0.610215  1
  S  S107  1  0.416553  0.791840  0.610245  1
  S  S108  1  0.500000  0.916665  0.610385  1
  S  S109  1  0.083466  0.041471  0.610265  1
  S  S110  1  0.166677  0.166372  0.610837  1
  S  S111  1  0.249822  0.291799  0.610125  1
  S  S112  1  0.333095  0.416975  0.610888  1
  S  S113  1  0.416424  0.542064  0.610085  1
  S  S114  1  0.500000  0.666928  0.610711  1
  S  S115  1  0.583447  0.791840  0.610245  1
  S  S116  1  0.666777  0.916557  0.610686  1
  S  S117  1  0.250009  0.041487  0.610186  1
  S  S118  1  0.333265  0.166579  0.610338  1
  S  S119  1  0.416693  0.291906  0.610018  1
  S  S120  1  0.500000  0.416823  0.610006  1
  S  S121  1  0.583576  0.542064  0.610085  1
  S  S122  1  0.667006  0.666986  0.610215  1
  S  S123  1  0.750446  0.792131  0.610978  1
  S  S124  1  0.833379  0.916222  0.611315  1
  S  S125  1  0.416565  0.041812  0.610100  1
  S  S126  1  0.500000  0.166736  0.610906  1
  S  S127  1  0.583307  0.291906  0.610018  1
  S  S128  1  0.666905  0.416975  0.610888  1
  S  S129  1  0.750285  0.542096  0.610151  1
  S  S130  1  0.833831  0.667139  0.610806  1
  S  S131  1  0.920343  0.790123  0.605858  1
  S  S132  1  -0.000000  0.917025  0.611056  1
  S  S133  1  0.583435  0.041812  0.610100  1
  S  S134  1  0.666735  0.166579  0.610338  1
  S  S135  1  0.750178  0.291799  0.610125  1
  S  S136  1  0.833501  0.416661  0.610254  1
  S  S137  1  0.917034  0.541679  0.610556  1
  S  S138  1  -0.000000  0.666405  0.609629  1
  S  S139  1  0.749990  0.041487  0.610186  1
  S  S140  1  0.833323  0.166372  0.610837  1
  S  S141  1  0.916594  0.291490  0.610087  1
  S  S142  1  -0.000000  0.416477  0.610890  1
  S  S143  1  0.916534  0.041471  0.610265  1
  S  S144  1  -0.000000  0.166178  0.610230  1
