# 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  0.750013  0.499998  1
  W  W2  1  0.083011  0.874461  0.499998  1
  W  W3  1  -0.000000  0.500194  0.500000  1
  W  W4  1  0.082952  0.625504  0.499998  1
  W  W5  1  0.165976  0.750032  0.499999  1
  W  W6  1  0.249803  0.874907  0.500000  1
  W  W7  1  -0.000000  0.249996  0.500000  1
  W  W8  1  0.083329  0.375058  0.500000  1
  W  W9  1  0.166469  0.500264  0.500000  1
  W  W10  1  0.249763  0.625121  0.500000  1
  W  W11  1  0.332975  0.750021  0.500000  1
  W  W12  1  0.416616  0.874974  0.500000  1
  W  W13  1  0.000000  -0.000228  0.500000  1
  W  W14  1  0.083324  0.124921  0.500000  1
  W  W15  1  0.166661  0.249998  0.500000  1
  W  W16  1  0.249958  0.375070  0.500000  1
  W  W17  1  0.333258  0.500050  0.500000  1
  W  W18  1  0.416598  0.625038  0.500000  1
  W  W19  1  0.500000  0.749991  0.500000  1
  W  W20  1  0.583384  0.874974  0.500000  1
  W  W21  1  0.166503  -0.000279  0.500000  1
  W  W22  1  0.249954  0.124937  0.500001  1
  W  W23  1  0.333322  0.250002  0.500000  1
  W  W24  1  0.416657  0.375011  0.500000  1
  W  W25  1  0.500000  0.500018  0.500000  1
  W  W26  1  0.583402  0.625038  0.500000  1
  W  W27  1  0.667025  0.750021  0.500000  1
  W  W28  1  0.750197  0.874907  0.500000  1
  W  W29  1  0.333279  -0.000030  0.500000  1
  W  W30  1  0.416660  0.124997  0.500000  1
  W  W31  1  0.500000  0.250006  0.500000  1
  W  W32  1  0.583343  0.375011  0.500000  1
  W  W33  1  0.666742  0.500050  0.500000  1
  W  W34  1  0.750237  0.625121  0.500000  1
  W  W35  1  0.834024  0.750032  0.499998  1
  W  W36  1  0.916989  0.874461  0.499998  1
  W  W37  1  0.500000  -0.000008  0.500000  1
  W  W38  1  0.583340  0.124996  0.500000  1
  W  W39  1  0.666678  0.250002  0.500000  1
  W  W40  1  0.750042  0.375070  0.500000  1
  W  W41  1  0.833531  0.500264  0.500000  1
  W  W42  1  0.917048  0.625504  0.499998  1
  W  W43  1  0.666721  -0.000030  0.500000  1
  W  W44  1  0.750046  0.124937  0.500000  1
  W  W45  1  0.833339  0.249998  0.500000  1
  W  W46  1  0.916671  0.375058  0.500000  1
  W  W47  1  0.833497  -0.000279  0.500000  1
  W  W48  1  0.916676  0.124921  0.500000  1
  S  S49  1  0.080109  0.790050  0.392577  1
  S  S50  1  0.166370  0.916204  0.389239  1
  S  S51  1  0.083014  0.542113  0.389242  1
  S  S52  1  0.166294  0.666850  0.389188  1
  S  S53  1  0.249394  0.791686  0.389239  1
  S  S54  1  0.333272  0.916637  0.389279  1
  S  S55  1  0.083338  0.291676  0.389257  1
  S  S56  1  0.166608  0.416829  0.389292  1
  S  S57  1  0.249875  0.541757  0.389276  1
  S  S58  1  0.333186  0.666717  0.389283  1
  S  S59  1  0.416508  0.791620  0.389315  1
  S  S60  1  0.500000  0.916640  0.389264  1
  S  S61  1  0.083306  0.041527  0.389272  1
  S  S62  1  0.166653  0.166635  0.389259  1
  S  S63  1  0.249989  0.291693  0.389263  1
  S  S64  1  0.333312  0.416692  0.389256  1
  S  S65  1  0.416632  0.541684  0.389265  1
  S  S66  1  0.500000  0.666669  0.389269  1
  S  S67  1  0.583492  0.791620  0.389315  1
  S  S68  1  0.666728  0.916637  0.389280  1
  S  S69  1  0.249867  0.041539  0.389295  1
  S  S70  1  0.333309  0.166647  0.389259  1
  S  S71  1  0.416662  0.291667  0.389248  1
  S  S72  1  0.500000  0.416672  0.389252  1
  S  S73  1  0.583368  0.541684  0.389265  1
  S  S74  1  0.666814  0.666717  0.389283  1
  S  S75  1  0.750606  0.791686  0.389239  1
  S  S76  1  0.833630  0.916204  0.389239  1
  S  S77  1  0.416651  0.041663  0.389254  1
  S  S78  1  0.500000  0.166668  0.389249  1
  S  S79  1  0.583338  0.291667  0.389248  1
  S  S80  1  0.666688  0.416692  0.389256  1
  S  S81  1  0.750125  0.541757  0.389277  1
  S  S82  1  0.833706  0.666850  0.389188  1
  S  S83  1  0.919891  0.790050  0.392577  1
  S  S84  1  -0.000000  0.916301  0.389186  1
  S  S85  1  0.583349  0.041663  0.389255  1
  S  S86  1  0.666691  0.166647  0.389259  1
  S  S87  1  0.750011  0.291693  0.389263  1
  S  S88  1  0.833392  0.416829  0.389292  1
  S  S89  1  0.916986  0.542113  0.389242  1
  S  S90  1  -0.000000  0.669896  0.392583  1
  S  S91  1  0.750133  0.041539  0.389295  1
  S  S92  1  0.833347  0.166635  0.389259  1
  S  S93  1  0.916662  0.291676  0.389257  1
  S  S94  1  -0.000000  0.416728  0.389279  1
  S  S95  1  0.916694  0.041527  0.389272  1
  S  S96  1  -0.000000  0.166626  0.389261  1
  S  S97  1  0.080109  0.790049  0.607424  1
  S  S98  1  0.166371  0.916204  0.610762  1
  S  S99  1  0.083014  0.542112  0.610759  1
  S  S100  1  0.166294  0.666850  0.610812  1
  S  S101  1  0.249394  0.791686  0.610762  1
  S  S102  1  0.333272  0.916637  0.610721  1
  S  S103  1  0.083338  0.291676  0.610743  1
  S  S104  1  0.166608  0.416829  0.610708  1
  S  S105  1  0.249875  0.541757  0.610724  1
  S  S106  1  0.333186  0.666717  0.610717  1
  S  S107  1  0.416508  0.791620  0.610685  1
  S  S108  1  0.500000  0.916640  0.610736  1
  S  S109  1  0.083306  0.041527  0.610728  1
  S  S110  1  0.166653  0.166635  0.610741  1
  S  S111  1  0.249989  0.291693  0.610737  1
  S  S112  1  0.333312  0.416692  0.610744  1
  S  S113  1  0.416632  0.541684  0.610736  1
  S  S114  1  0.500000  0.666669  0.610731  1
  S  S115  1  0.583492  0.791620  0.610685  1
  S  S116  1  0.666728  0.916637  0.610721  1
  S  S117  1  0.249867  0.041539  0.610705  1
  S  S118  1  0.333309  0.166647  0.610742  1
  S  S119  1  0.416662  0.291667  0.610752  1
  S  S120  1  0.500000  0.416672  0.610748  1
  S  S121  1  0.583368  0.541684  0.610736  1
  S  S122  1  0.666814  0.666717  0.610717  1
  S  S123  1  0.750606  0.791686  0.610762  1
  S  S124  1  0.833629  0.916204  0.610762  1
  S  S125  1  0.416651  0.041663  0.610746  1
  S  S126  1  0.500000  0.166668  0.610751  1
  S  S127  1  0.583338  0.291667  0.610752  1
  S  S128  1  0.666688  0.416692  0.610744  1
  S  S129  1  0.750125  0.541757  0.610724  1
  S  S130  1  0.833706  0.666850  0.610812  1
  S  S131  1  0.919891  0.790049  0.607424  1
  S  S132  1  0.000000  0.916301  0.610816  1
  S  S133  1  0.583349  0.041663  0.610746  1
  S  S134  1  0.666691  0.166647  0.610741  1
  S  S135  1  0.750011  0.291693  0.610737  1
  S  S136  1  0.833392  0.416828  0.610708  1
  S  S137  1  0.916986  0.542112  0.610759  1
  S  S138  1  0.000000  0.669896  0.607416  1
  S  S139  1  0.750133  0.041539  0.610705  1
  S  S140  1  0.833347  0.166635  0.610741  1
  S  S141  1  0.916662  0.291676  0.610743  1
  S  S142  1  -0.000000  0.416728  0.610721  1
  S  S143  1  0.916694  0.041527  0.610728  1
  S  S144  1  -0.000000  0.166626  0.610739  1
