# 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  0.000000  0.750008  0.500000  1
  W  W2  1  0.083002  0.874469  0.500000  1
  W  W3  1  0.000000  0.500183  0.500000  1
  W  W4  1  0.082969  0.625508  0.500000  1
  W  W5  1  0.165981  0.750020  0.500000  1
  W  W6  1  0.249816  0.874910  0.500000  1
  W  W7  1  0.000000  0.249995  0.500000  1
  W  W8  1  0.083329  0.375062  0.500000  1
  W  W9  1  0.166469  0.500267  0.500000  1
  W  W10  1  0.249760  0.625123  0.500000  1
  W  W11  1  0.332980  0.750020  0.500000  1
  W  W12  1  0.416614  0.874970  0.500000  1
  W  W13  1  0.000000  -0.000236  0.500000  1
  W  W14  1  0.083322  0.124918  0.500000  1
  W  W15  1  0.166658  0.249998  0.500000  1
  W  W16  1  0.249953  0.375072  0.500000  1
  W  W17  1  0.333256  0.500054  0.500000  1
  W  W18  1  0.416596  0.625041  0.500000  1
  W  W19  1  0.500000  0.749995  0.500000  1
  W  W20  1  0.583386  0.874970  0.500000  1
  W  W21  1  0.166499  -0.000282  0.500000  1
  W  W22  1  0.249953  0.124933  0.500000  1
  W  W23  1  0.333317  0.250004  0.500000  1
  W  W24  1  0.416654  0.375014  0.500000  1
  W  W25  1  0.500000  0.500022  0.500000  1
  W  W26  1  0.583404  0.625041  0.500000  1
  W  W27  1  0.667020  0.750020  0.500000  1
  W  W28  1  0.750184  0.874910  0.500000  1
  W  W29  1  0.333274  -0.000033  0.500000  1
  W  W30  1  0.416656  0.124994  0.500000  1
  W  W31  1  0.500000  0.250005  0.500000  1
  W  W32  1  0.583346  0.375014  0.500000  1
  W  W33  1  0.666744  0.500054  0.500000  1
  W  W34  1  0.750240  0.625123  0.500000  1
  W  W35  1  0.834019  0.750021  0.500000  1
  W  W36  1  0.916998  0.874469  0.500000  1
  W  W37  1  0.500000  -0.000012  0.500000  1
  W  W38  1  0.583344  0.124994  0.500000  1
  W  W39  1  0.666683  0.250004  0.500000  1
  W  W40  1  0.750047  0.375072  0.500000  1
  W  W41  1  0.833531  0.500267  0.500000  1
  W  W42  1  0.917031  0.625508  0.500000  1
  W  W43  1  0.666726  -0.000033  0.500000  1
  W  W44  1  0.750047  0.124933  0.500000  1
  W  W45  1  0.833342  0.249998  0.500000  1
  W  W46  1  0.916671  0.375062  0.500000  1
  W  W47  1  0.833501  -0.000282  0.500000  1
  W  W48  1  0.916678  0.124918  0.500000  1
  S  S49  1  0.080092  0.790042  0.392608  1
  S  S50  1  0.166369  0.916200  0.389247  1
  S  S51  1  0.083012  0.542117  0.389248  1
  S  S52  1  0.166295  0.666852  0.389179  1
  S  S53  1  0.249394  0.791683  0.389249  1
  S  S54  1  0.333271  0.916634  0.389280  1
  S  S55  1  0.083338  0.291679  0.389266  1
  S  S56  1  0.166605  0.416833  0.389297  1
  S  S57  1  0.249868  0.541765  0.389277  1
  S  S58  1  0.333179  0.666720  0.389281  1
  S  S59  1  0.416510  0.791620  0.389314  1
  S  S60  1  0.500000  0.916635  0.389271  1
  S  S61  1  0.083304  0.041519  0.389274  1
  S  S62  1  0.166649  0.166632  0.389268  1
  S  S63  1  0.249985  0.291695  0.389270  1
  S  S64  1  0.333308  0.416699  0.389267  1
  S  S65  1  0.416630  0.541689  0.389271  1
  S  S66  1  0.500000  0.666669  0.389276  1
  S  S67  1  0.583490  0.791620  0.389314  1
  S  S68  1  0.666729  0.916634  0.389280  1
  S  S69  1  0.249864  0.041534  0.389301  1
  S  S70  1  0.333304  0.166645  0.389270  1
  S  S71  1  0.416660  0.291668  0.389260  1
  S  S72  1  0.500000  0.416674  0.389260  1
  S  S73  1  0.583370  0.541689  0.389271  1
  S  S74  1  0.666821  0.666720  0.389281  1
  S  S75  1  0.750605  0.791683  0.389247  1
  S  S76  1  0.833631  0.916200  0.389247  1
  S  S77  1  0.416650  0.041659  0.389266  1
  S  S78  1  0.500000  0.166666  0.389260  1
  S  S79  1  0.583340  0.291668  0.389260  1
  S  S80  1  0.666692  0.416699  0.389267  1
  S  S81  1  0.750132  0.541765  0.389277  1
  S  S82  1  0.833705  0.666852  0.389179  1
  S  S83  1  0.919908  0.790042  0.392608  1
  S  S84  1  0.000000  0.916297  0.389176  1
  S  S85  1  0.583350  0.041659  0.389266  1
  S  S86  1  0.666696  0.166645  0.389270  1
  S  S87  1  0.750015  0.291695  0.389270  1
  S  S88  1  0.833395  0.416833  0.389297  1
  S  S89  1  0.916988  0.542117  0.389248  1
  S  S90  1  0.000000  0.669911  0.392612  1
  S  S91  1  0.750136  0.041534  0.389301  1
  S  S92  1  0.833351  0.166632  0.389268  1
  S  S93  1  0.916662  0.291679  0.389266  1
  S  S94  1  0.000000  0.416730  0.389280  1
  S  S95  1  0.916696  0.041519  0.389274  1
  S  S96  1  -0.000000  0.166625  0.389271  1
  S  S97  1  0.080092  0.790042  0.607392  1
  S  S98  1  0.166369  0.916200  0.610753  1
  S  S99  1  0.083012  0.542117  0.610752  1
  S  S100  1  0.166295  0.666852  0.610821  1
  S  S101  1  0.249394  0.791683  0.610751  1
  S  S102  1  0.333271  0.916634  0.610720  1
  S  S103  1  0.083338  0.291679  0.610734  1
  S  S104  1  0.166605  0.416833  0.610703  1
  S  S105  1  0.249868  0.541765  0.610723  1
  S  S106  1  0.333179  0.666720  0.610719  1
  S  S107  1  0.416510  0.791620  0.610686  1
  S  S108  1  0.500000  0.916635  0.610729  1
  S  S109  1  0.083304  0.041519  0.610726  1
  S  S110  1  0.166649  0.166632  0.610732  1
  S  S111  1  0.249985  0.291695  0.610730  1
  S  S112  1  0.333308  0.416699  0.610733  1
  S  S113  1  0.416630  0.541689  0.610729  1
  S  S114  1  0.500000  0.666669  0.610724  1
  S  S115  1  0.583490  0.791620  0.610686  1
  S  S116  1  0.666729  0.916634  0.610720  1
  S  S117  1  0.249864  0.041534  0.610699  1
  S  S118  1  0.333304  0.166645  0.610730  1
  S  S119  1  0.416660  0.291668  0.610740  1
  S  S120  1  0.500000  0.416674  0.610740  1
  S  S121  1  0.583370  0.541689  0.610729  1
  S  S122  1  0.666821  0.666720  0.610719  1
  S  S123  1  0.750606  0.791683  0.610751  1
  S  S124  1  0.833631  0.916200  0.610753  1
  S  S125  1  0.416650  0.041659  0.610734  1
  S  S126  1  0.500000  0.166666  0.610740  1
  S  S127  1  0.583340  0.291668  0.610740  1
  S  S128  1  0.666692  0.416699  0.610733  1
  S  S129  1  0.750132  0.541765  0.610723  1
  S  S130  1  0.833705  0.666852  0.610821  1
  S  S131  1  0.919908  0.790042  0.607392  1
  S  S132  1  0.000000  0.916297  0.610825  1
  S  S133  1  0.583350  0.041659  0.610734  1
  S  S134  1  0.666696  0.166645  0.610730  1
  S  S135  1  0.750015  0.291695  0.610730  1
  S  S136  1  0.833395  0.416833  0.610703  1
  S  S137  1  0.916988  0.542117  0.610752  1
  S  S138  1  0.000000  0.669911  0.607388  1
  S  S139  1  0.750136  0.041534  0.610699  1
  S  S140  1  0.833351  0.166632  0.610732  1
  S  S141  1  0.916662  0.291679  0.610734  1
  S  S142  1  0.000000  0.416730  0.610720  1
  S  S143  1  0.916696  0.041519  0.610726  1
  S  S144  1  -0.000000  0.166625  0.610729  1
