# 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  0.000473  0.745278  0.500000  1
  W  W2  1  0.082838  0.876865  0.500000  1
  W  W3  1  -0.000024  0.499360  0.500000  1
  W  W4  1  0.083414  0.624461  0.500000  1
  W  W5  1  0.167048  0.750237  0.500000  1
  W  W6  1  0.249782  0.875173  0.500000  1
  W  W7  1  0.000012  0.249710  0.500000  1
  W  W8  1  0.083320  0.374598  0.500000  1
  W  W9  1  0.166380  0.499865  0.500000  1
  W  W10  1  0.249465  0.625278  0.500000  1
  W  W11  1  0.332943  0.750723  0.500000  1
  W  W12  1  0.416709  0.875274  0.500000  1
  W  W13  1  -0.000018  0.000219  0.500000  1
  W  W14  1  0.083455  0.124927  0.500000  1
  W  W15  1  0.166718  0.249767  0.500000  1
  W  W16  1  0.250033  0.374886  0.500000  1
  W  W17  1  0.333204  0.500126  0.500000  1
  W  W18  1  0.416547  0.625352  0.500000  1
  W  W19  1  0.499987  0.750344  0.500000  1
  W  W20  1  0.583275  0.875274  0.499999  1
  W  W21  1  0.166866  -0.000367  0.500000  1
  W  W22  1  0.250100  0.124911  0.500000  1
  W  W23  1  0.333358  0.250030  0.500000  1
  W  W24  1  0.416587  0.375137  0.500000  1
  W  W25  1  0.499993  0.500294  0.500000  1
  W  W26  1  0.583405  0.625348  0.500000  1
  W  W27  1  0.667085  0.750728  0.499998  1
  W  W28  1  0.750236  0.875135  0.499998  1
  W  W29  1  0.333438  0.000152  0.500000  1
  W  W30  1  0.416724  0.125107  0.500000  1
  W  W31  1  0.499993  0.250109  0.500000  1
  W  W32  1  0.583390  0.375135  0.500000  1
  W  W33  1  0.666755  0.500112  0.500000  1
  W  W34  1  0.750465  0.625265  0.499998  1
  W  W35  1  0.832852  0.750129  0.499997  1
  W  W36  1  0.917195  0.876813  0.499998  1
  W  W37  1  0.500004  0.000192  0.500000  1
  W  W38  1  0.583270  0.125101  0.500000  1
  W  W39  1  0.666658  0.250018  0.500000  1
  W  W40  1  0.749954  0.374876  0.500000  1
  W  W41  1  0.833623  0.499863  0.500000  1
  W  W42  1  0.916437  0.624449  0.499999  1
  W  W43  1  0.666544  0.000144  0.500000  1
  W  W44  1  0.749894  0.124894  0.500000  1
  W  W45  1  0.833265  0.249765  0.500000  1
  W  W46  1  0.916668  0.374599  0.500000  1
  W  W47  1  0.833141  -0.000400  0.500000  1
  W  W48  1  0.916534  0.124920  0.500000  1
  S  S49  1  0.079682  0.790270  0.393786  1
  S  S50  1  0.166605  0.916534  0.388631  1
  S  S51  1  0.083060  0.541338  0.389231  1
  S  S52  1  0.166113  0.667020  0.389429  1
  S  S53  1  0.249500  0.792133  0.388882  1
  S  S54  1  0.333306  0.916828  0.389411  1
  S  S55  1  0.083352  0.291347  0.389302  1
  S  S56  1  0.166604  0.416504  0.389382  1
  S  S57  1  0.249740  0.541852  0.389460  1
  S  S58  1  0.333023  0.667101  0.389574  1
  S  S59  1  0.416529  0.791967  0.389336  1
  S  S60  1  0.499993  0.916877  0.389243  1
  S  S61  1  0.083495  0.041709  0.389309  1
  S  S62  1  0.166771  0.166504  0.389318  1
  S  S63  1  0.249980  0.291568  0.389342  1
  S  S64  1  0.333236  0.416787  0.389371  1
  S  S65  1  0.416525  0.541963  0.389446  1
  S  S66  1  0.499978  0.666987  0.389415  1
  S  S67  1  0.583474  0.791960  0.389346  1
  S  S68  1  0.666699  0.916811  0.389426  1
  S  S69  1  0.250004  0.041547  0.389290  1
  S  S70  1  0.333373  0.166679  0.389336  1
  S  S71  1  0.416651  0.291789  0.389354  1
  S  S72  1  0.499991  0.416855  0.389417  1
  S  S73  1  0.583448  0.541962  0.389442  1
  S  S74  1  0.666923  0.667097  0.389573  1
  S  S75  1  0.750515  0.792120  0.388845  1
  S  S76  1  0.833421  0.916485  0.388639  1
  S  S77  1  0.416697  0.041811  0.389286  1
  S  S78  1  0.499998  0.166787  0.389324  1
  S  S79  1  0.583348  0.291781  0.389361  1
  S  S80  1  0.666749  0.416776  0.389371  1
  S  S81  1  0.750212  0.541831  0.389459  1
  S  S82  1  0.833798  0.666971  0.389406  1
  S  S83  1  0.920661  0.790048  0.394094  1
  S  S84  1  -0.000004  0.917374  0.388929  1
  S  S85  1  0.583298  0.041809  0.389276  1
  S  S86  1  0.666625  0.166671  0.389335  1
  S  S87  1  0.750016  0.291564  0.389337  1
  S  S88  1  0.833384  0.416505  0.389387  1
  S  S89  1  0.916913  0.541345  0.389218  1
  S  S90  1  -0.000009  0.666471  0.390467  1
  S  S91  1  0.749993  0.041521  0.389300  1
  S  S92  1  0.833219  0.166497  0.389321  1
  S  S93  1  0.916649  0.291342  0.389311  1
  S  S94  1  -0.000008  0.416123  0.389253  1
  S  S95  1  0.916479  0.041708  0.389305  1
  S  S96  1  -0.000003  0.166399  0.389339  1
  S  S97  1  0.079682  0.790270  0.606214  1
  S  S98  1  0.166605  0.916534  0.611369  1
  S  S99  1  0.083060  0.541338  0.610769  1
  S  S100  1  0.166113  0.667020  0.610571  1
  S  S101  1  0.249500  0.792133  0.611118  1
  S  S102  1  0.333306  0.916828  0.610589  1
  S  S103  1  0.083352  0.291347  0.610698  1
  S  S104  1  0.166604  0.416504  0.610618  1
  S  S105  1  0.249740  0.541852  0.610540  1
  S  S106  1  0.333023  0.667101  0.610426  1
  S  S107  1  0.416529  0.791967  0.610664  1
  S  S108  1  0.499992  0.916877  0.610758  1
  S  S109  1  0.083495  0.041709  0.610690  1
  S  S110  1  0.166771  0.166504  0.610682  1
  S  S111  1  0.249980  0.291568  0.610658  1
  S  S112  1  0.333236  0.416787  0.610629  1
  S  S113  1  0.416525  0.541963  0.610554  1
  S  S114  1  0.499978  0.666987  0.610585  1
  S  S115  1  0.583474  0.791960  0.610656  1
  S  S116  1  0.666699  0.916812  0.610575  1
  S  S117  1  0.250004  0.041547  0.610710  1
  S  S118  1  0.333373  0.166679  0.610664  1
  S  S119  1  0.416651  0.291789  0.610646  1
  S  S120  1  0.499991  0.416855  0.610582  1
  S  S121  1  0.583448  0.541962  0.610558  1
  S  S122  1  0.666923  0.667097  0.610428  1
  S  S123  1  0.750515  0.792120  0.611157  1
  S  S124  1  0.833421  0.916485  0.611362  1
  S  S125  1  0.416697  0.041811  0.610714  1
  S  S126  1  0.499998  0.166787  0.610676  1
  S  S127  1  0.583348  0.291781  0.610638  1
  S  S128  1  0.666749  0.416776  0.610629  1
  S  S129  1  0.750212  0.541830  0.610542  1
  S  S130  1  0.833798  0.666971  0.610596  1
  S  S131  1  0.920661  0.790048  0.605907  1
  S  S132  1  -0.000004  0.917374  0.611071  1
  S  S133  1  0.583298  0.041809  0.610723  1
  S  S134  1  0.666625  0.166671  0.610665  1
  S  S135  1  0.750016  0.291564  0.610663  1
  S  S136  1  0.833384  0.416505  0.610613  1
  S  S137  1  0.916913  0.541345  0.610782  1
  S  S138  1  -0.000009  0.666471  0.609534  1
  S  S139  1  0.749993  0.041522  0.610700  1
  S  S140  1  0.833219  0.166497  0.610679  1
  S  S141  1  0.916649  0.291342  0.610689  1
  S  S142  1  -0.000008  0.416123  0.610747  1
  S  S143  1  0.916479  0.041708  0.610695  1
  S  S144  1  -0.000003  0.166399  0.610661  1
