# 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  -0.000001  0.754795  0.500000  1
  W  W2  1  0.083816  0.874767  0.500000  1
  W  W3  1  0.000000  0.500298  0.500000  1
  W  W4  1  0.084807  0.624463  0.500000  1
  W  W5  1  0.168132  0.749071  0.500000  1
  W  W6  1  0.250262  0.874857  0.500000  1
  W  W7  1  -0.000000  0.249784  0.500000  1
  W  W8  1  0.083134  0.374917  0.500000  1
  W  W9  1  0.165684  0.500287  0.500000  1
  W  W10  1  0.249695  0.625106  0.500000  1
  W  W11  1  0.333032  0.750390  0.500000  1
  W  W12  1  0.416598  0.875017  0.500000  1
  W  W13  1  0.000000  -0.001014  0.500000  1
  W  W14  1  0.083493  0.124549  0.500000  1
  W  W15  1  0.166591  0.249670  0.500000  1
  W  W16  1  0.249921  0.375109  0.500000  1
  W  W17  1  0.333176  0.500055  0.500000  1
  W  W18  1  0.416798  0.625227  0.500000  1
  W  W19  1  0.500000  0.750088  0.500000  1
  W  W20  1  0.583403  0.875017  0.500000  1
  W  W21  1  0.166899  -0.000564  0.500000  1
  W  W22  1  0.249744  0.124819  0.500000  1
  W  W23  1  0.333203  0.250085  0.500000  1
  W  W24  1  0.416313  0.375158  0.500000  1
  W  W25  1  0.500000  0.500370  0.500000  1
  W  W26  1  0.583202  0.625227  0.500000  1
  W  W27  1  0.666968  0.750390  0.500000  1
  W  W28  1  0.749738  0.874857  0.500000  1
  W  W29  1  0.333320  -0.000153  0.500000  1
  W  W30  1  0.416877  0.125021  0.500000  1
  W  W31  1  0.500000  0.249948  0.500000  1
  W  W32  1  0.583687  0.375158  0.500000  1
  W  W33  1  0.666824  0.500055  0.500000  1
  W  W34  1  0.750305  0.625106  0.500000  1
  W  W35  1  0.831868  0.749071  0.500000  1
  W  W36  1  0.916184  0.874768  0.500000  1
  W  W37  1  0.500000  -0.000006  0.500000  1
  W  W38  1  0.583123  0.125021  0.500000  1
  W  W39  1  0.666796  0.250085  0.500000  1
  W  W40  1  0.750079  0.375109  0.500000  1
  W  W41  1  0.834316  0.500287  0.500000  1
  W  W42  1  0.915193  0.624463  0.500000  1
  W  W43  1  0.666680  -0.000153  0.500000  1
  W  W44  1  0.750256  0.124820  0.500000  1
  W  W45  1  0.833409  0.249670  0.500000  1
  W  W46  1  0.916866  0.374917  0.500000  1
  W  W47  1  0.833101  -0.000564  0.500000  1
  W  W48  1  0.916507  0.124549  0.500001  1
  S  S49  1  0.082445  0.790745  0.391694  1
  S  S50  1  0.166884  0.916156  0.389254  1
  S  S51  1  0.082783  0.541944  0.388672  1
  S  S52  1  0.166849  0.666537  0.389147  1
  S  S53  1  0.249946  0.791806  0.388949  1
  S  S54  1  0.333436  0.916625  0.389508  1
  S  S55  1  0.083298  0.291481  0.389634  1
  S  S56  1  0.166406  0.416803  0.389670  1
  S  S57  1  0.249702  0.541648  0.389709  1
  S  S58  1  0.333252  0.666746  0.389623  1
  S  S59  1  0.416595  0.791708  0.389527  1
  S  S60  1  0.500000  0.916663  0.389582  1
  S  S61  1  0.083282  0.041002  0.389757  1
  S  S62  1  0.166555  0.166370  0.389548  1
  S  S63  1  0.249801  0.291683  0.389691  1
  S  S64  1  0.333111  0.416825  0.389566  1
  S  S65  1  0.416530  0.541883  0.389649  1
  S  S66  1  0.500000  0.666895  0.389513  1
  S  S67  1  0.583405  0.791708  0.389527  1
  S  S68  1  0.666564  0.916625  0.389508  1
  S  S69  1  0.249975  0.041462  0.389569  1
  S  S70  1  0.333250  0.166590  0.389781  1
  S  S71  1  0.416638  0.291760  0.389723  1
  S  S72  1  0.500000  0.416855  0.389859  1
  S  S73  1  0.583470  0.541883  0.389649  1
  S  S74  1  0.666748  0.666746  0.389623  1
  S  S75  1  0.750054  0.791806  0.388949  1
  S  S76  1  0.833116  0.916156  0.389254  1
  S  S77  1  0.416635  0.041634  0.389642  1
  S  S78  1  0.500000  0.166727  0.389545  1
  S  S79  1  0.583362  0.291760  0.389722  1
  S  S80  1  0.666889  0.416825  0.389566  1
  S  S81  1  0.750298  0.541648  0.389709  1
  S  S82  1  0.833151  0.666537  0.389147  1
  S  S83  1  0.917554  0.790746  0.391694  1
  S  S84  1  0.000000  0.915671  0.389554  1
  S  S85  1  0.583365  0.041634  0.389642  1
  S  S86  1  0.666750  0.166590  0.389781  1
  S  S87  1  0.750199  0.291683  0.389691  1
  S  S88  1  0.833594  0.416803  0.389670  1
  S  S89  1  0.917217  0.541944  0.388672  1
  S  S90  1  0.000000  0.671409  0.395236  1
  S  S91  1  0.750025  0.041462  0.389569  1
  S  S92  1  0.833445  0.166370  0.389548  1
  S  S93  1  0.916702  0.291481  0.389634  1
  S  S94  1  0.000000  0.416755  0.389693  1
  S  S95  1  0.916718  0.041002  0.389757  1
  S  S96  1  0.000000  0.166241  0.389778  1
  S  S97  1  0.082444  0.790745  0.608306  1
  S  S98  1  0.166884  0.916156  0.610746  1
  S  S99  1  0.082783  0.541944  0.611328  1
  S  S100  1  0.166849  0.666537  0.610853  1
  S  S101  1  0.249946  0.791806  0.611051  1
  S  S102  1  0.333436  0.916625  0.610492  1
  S  S103  1  0.083298  0.291481  0.610366  1
  S  S104  1  0.166406  0.416803  0.610330  1
  S  S105  1  0.249702  0.541648  0.610291  1
  S  S106  1  0.333252  0.666746  0.610377  1
  S  S107  1  0.416595  0.791708  0.610473  1
  S  S108  1  0.500000  0.916663  0.610418  1
  S  S109  1  0.083282  0.041002  0.610243  1
  S  S110  1  0.166555  0.166370  0.610452  1
  S  S111  1  0.249801  0.291683  0.610309  1
  S  S112  1  0.333111  0.416825  0.610434  1
  S  S113  1  0.416530  0.541883  0.610351  1
  S  S114  1  0.500000  0.666895  0.610487  1
  S  S115  1  0.583405  0.791708  0.610473  1
  S  S116  1  0.666564  0.916625  0.610492  1
  S  S117  1  0.249975  0.041462  0.610431  1
  S  S118  1  0.333250  0.166590  0.610219  1
  S  S119  1  0.416638  0.291760  0.610277  1
  S  S120  1  0.500000  0.416855  0.610141  1
  S  S121  1  0.583470  0.541883  0.610351  1
  S  S122  1  0.666748  0.666746  0.610377  1
  S  S123  1  0.750054  0.791806  0.611051  1
  S  S124  1  0.833116  0.916156  0.610746  1
  S  S125  1  0.416635  0.041634  0.610358  1
  S  S126  1  0.500000  0.166727  0.610455  1
  S  S127  1  0.583362  0.291760  0.610278  1
  S  S128  1  0.666889  0.416825  0.610434  1
  S  S129  1  0.750298  0.541648  0.610291  1
  S  S130  1  0.833151  0.666537  0.610853  1
  S  S131  1  0.917554  0.790746  0.608306  1
  S  S132  1  0.000000  0.915671  0.610447  1
  S  S133  1  0.583365  0.041634  0.610358  1
  S  S134  1  0.666750  0.166590  0.610219  1
  S  S135  1  0.750199  0.291683  0.610309  1
  S  S136  1  0.833594  0.416803  0.610330  1
  S  S137  1  0.917217  0.541944  0.611328  1
  S  S138  1  0.000000  0.671409  0.604764  1
  S  S139  1  0.750025  0.041462  0.610431  1
  S  S140  1  0.833445  0.166370  0.610452  1
  S  S141  1  0.916702  0.291481  0.610366  1
  S  S142  1  0.000000  0.416755  0.610307  1
  S  S143  1  0.916718  0.041002  0.610243  1
  S  S144  1  0.000000  0.166241  0.610222  1
