# 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  0.749878  0.499999  1
  W  W2  1  0.083021  0.875438  0.500000  1
  W  W3  1  0.000000  0.500065  0.500000  1
  W  W4  1  0.083832  0.625002  0.500000  1
  W  W5  1  0.166821  0.749620  0.500000  1
  W  W6  1  0.249913  0.874987  0.500000  1
  W  W7  1  0.000000  0.249918  0.500000  1
  W  W8  1  0.083355  0.374894  0.500000  1
  W  W9  1  0.166293  0.500053  0.500000  1
  W  W10  1  0.249766  0.625128  0.500000  1
  W  W11  1  0.333081  0.750280  0.500000  1
  W  W12  1  0.416735  0.875088  0.500000  1
  W  W13  1  0.000000  -0.000226  0.500000  1
  W  W14  1  0.083372  0.124947  0.500000  1
  W  W15  1  0.166666  0.249917  0.500000  1
  W  W16  1  0.249964  0.374988  0.500000  1
  W  W17  1  0.333298  0.499990  0.500000  1
  W  W18  1  0.416675  0.625065  0.500000  1
  W  W19  1  0.500000  0.750079  0.500000  1
  W  W20  1  0.583265  0.875088  0.500000  1
  W  W21  1  0.166797  -0.000326  0.500000  1
  W  W22  1  0.250009  0.124958  0.500000  1
  W  W23  1  0.333327  0.249981  0.500000  1
  W  W24  1  0.416642  0.375006  0.500000  1
  W  W25  1  0.500000  0.500031  0.500000  1
  W  W26  1  0.583325  0.625065  0.500000  1
  W  W27  1  0.666918  0.750280  0.500000  1
  W  W28  1  0.750087  0.874987  0.500000  1
  W  W29  1  0.333388  0.000075  0.500000  1
  W  W30  1  0.416712  0.125036  0.500000  1
  W  W31  1  0.500000  0.249988  0.500000  1
  W  W32  1  0.583358  0.375006  0.500000  1
  W  W33  1  0.666702  0.499990  0.500000  1
  W  W34  1  0.750234  0.625128  0.500000  1
  W  W35  1  0.833179  0.749620  0.500000  1
  W  W36  1  0.916979  0.875438  0.500000  1
  W  W37  1  0.500000  0.000043  0.500000  1
  W  W38  1  0.583288  0.125036  0.500000  1
  W  W39  1  0.666673  0.249981  0.500000  1
  W  W40  1  0.750036  0.374988  0.500000  1
  W  W41  1  0.833706  0.500053  0.500000  1
  W  W42  1  0.916168  0.625003  0.500000  1
  W  W43  1  0.666612  0.000075  0.500000  1
  W  W44  1  0.749991  0.124958  0.500000  1
  W  W45  1  0.833334  0.249917  0.500000  1
  W  W46  1  0.916645  0.374894  0.500000  1
  W  W47  1  0.833203  -0.000326  0.500000  1
  W  W48  1  0.916628  0.124947  0.500000  1
  S  S49  1  0.080215  0.790155  0.392982  1
  S  S50  1  0.166591  0.916308  0.389104  1
  S  S51  1  0.083011  0.541887  0.389117  1
  S  S52  1  0.166584  0.666716  0.389090  1
  S  S53  1  0.249565  0.791801  0.389145  1
  S  S54  1  0.333373  0.916719  0.389403  1
  S  S55  1  0.083344  0.291583  0.389284  1
  S  S56  1  0.166592  0.416696  0.389301  1
  S  S57  1  0.249829  0.541669  0.389450  1
  S  S58  1  0.333253  0.666815  0.389455  1
  S  S59  1  0.416589  0.791738  0.389322  1
  S  S60  1  0.500000  0.916728  0.389238  1
  S  S61  1  0.083422  0.041528  0.389436  1
  S  S62  1  0.166667  0.166597  0.389303  1
  S  S63  1  0.249983  0.291636  0.389315  1
  S  S64  1  0.333297  0.416679  0.389321  1
  S  S65  1  0.416619  0.541711  0.389332  1
  S  S66  1  0.500000  0.666725  0.389338  1
  S  S67  1  0.583411  0.791738  0.389322  1
  S  S68  1  0.666627  0.916719  0.389403  1
  S  S69  1  0.249982  0.041585  0.389289  1
  S  S70  1  0.333341  0.166650  0.389308  1
  S  S71  1  0.416655  0.291668  0.389306  1
  S  S72  1  0.500000  0.416672  0.389315  1
  S  S73  1  0.583381  0.541711  0.389332  1
  S  S74  1  0.666747  0.666815  0.389455  1
  S  S75  1  0.750435  0.791801  0.389145  1
  S  S76  1  0.833409  0.916308  0.389104  1
  S  S77  1  0.416692  0.041716  0.389275  1
  S  S78  1  0.500000  0.166682  0.389266  1
  S  S79  1  0.583345  0.291668  0.389306  1
  S  S80  1  0.666703  0.416679  0.389321  1
  S  S81  1  0.750171  0.541669  0.389450  1
  S  S82  1  0.833416  0.666716  0.389090  1
  S  S83  1  0.919785  0.790155  0.392982  1
  S  S84  1  0.000000  0.916625  0.389065  1
  S  S85  1  0.583308  0.041716  0.389275  1
  S  S86  1  0.666659  0.166650  0.389308  1
  S  S87  1  0.750017  0.291636  0.389315  1
  S  S88  1  0.833408  0.416696  0.389301  1
  S  S89  1  0.916989  0.541887  0.389117  1
  S  S90  1  0.000000  0.669703  0.392988  1
  S  S91  1  0.750018  0.041585  0.389289  1
  S  S92  1  0.833333  0.166597  0.389303  1
  S  S93  1  0.916656  0.291583  0.389284  1
  S  S94  1  0.000000  0.416589  0.389421  1
  S  S95  1  0.916578  0.041528  0.389436  1
  S  S96  1  0.000000  0.166566  0.389318  1
  S  S97  1  0.080215  0.790155  0.607018  1
  S  S98  1  0.166591  0.916308  0.610896  1
  S  S99  1  0.083011  0.541887  0.610883  1
  S  S100  1  0.166584  0.666716  0.610910  1
  S  S101  1  0.249565  0.791801  0.610856  1
  S  S102  1  0.333373  0.916719  0.610597  1
  S  S103  1  0.083344  0.291583  0.610716  1
  S  S104  1  0.166592  0.416696  0.610699  1
  S  S105  1  0.249829  0.541669  0.610550  1
  S  S106  1  0.333253  0.666815  0.610545  1
  S  S107  1  0.416589  0.791738  0.610678  1
  S  S108  1  0.500000  0.916728  0.610762  1
  S  S109  1  0.083422  0.041528  0.610564  1
  S  S110  1  0.166667  0.166597  0.610697  1
  S  S111  1  0.249983  0.291636  0.610685  1
  S  S112  1  0.333297  0.416679  0.610679  1
  S  S113  1  0.416619  0.541711  0.610668  1
  S  S114  1  0.500000  0.666725  0.610662  1
  S  S115  1  0.583411  0.791738  0.610678  1
  S  S116  1  0.666627  0.916719  0.610597  1
  S  S117  1  0.249982  0.041585  0.610711  1
  S  S118  1  0.333341  0.166650  0.610692  1
  S  S119  1  0.416655  0.291668  0.610695  1
  S  S120  1  0.500000  0.416672  0.610685  1
  S  S121  1  0.583381  0.541711  0.610668  1
  S  S122  1  0.666747  0.666815  0.610545  1
  S  S123  1  0.750435  0.791801  0.610856  1
  S  S124  1  0.833409  0.916308  0.610896  1
  S  S125  1  0.416692  0.041716  0.610725  1
  S  S126  1  0.500000  0.166682  0.610734  1
  S  S127  1  0.583345  0.291668  0.610695  1
  S  S128  1  0.666703  0.416679  0.610679  1
  S  S129  1  0.750171  0.541669  0.610550  1
  S  S130  1  0.833416  0.666716  0.610910  1
  S  S131  1  0.919785  0.790155  0.607018  1
  S  S132  1  0.000000  0.916625  0.610935  1
  S  S133  1  0.583308  0.041716  0.610725  1
  S  S134  1  0.666659  0.166650  0.610692  1
  S  S135  1  0.750017  0.291636  0.610685  1
  S  S136  1  0.833408  0.416696  0.610699  1
  S  S137  1  0.916989  0.541887  0.610883  1
  S  S138  1  -0.000000  0.669703  0.607012  1
  S  S139  1  0.750018  0.041585  0.610711  1
  S  S140  1  0.833333  0.166597  0.610697  1
  S  S141  1  0.916656  0.291583  0.610716  1
  S  S142  1  0.000000  0.416589  0.610579  1
  S  S143  1  0.916578  0.041528  0.610564  1
  S  S144  1  0.000000  0.166566  0.610682  1
