# generated using pymatgen
data_CdW47S96
_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   CdW47S96
_chemical_formula_sum   'Cd1 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
  Cd  Cd1  1  -0.000000  0.749664  0.500000  1
  W  W2  1  0.088018  0.877811  0.500000  1
  W  W3  1  0.000000  0.496490  0.500000  1
  W  W4  1  0.083558  0.619711  0.500000  1
  W  W5  1  0.171414  0.752314  0.500001  1
  W  W6  1  0.252800  0.876735  0.500001  1
  W  W7  1  -0.000000  0.248910  0.500000  1
  W  W8  1  0.083544  0.373142  0.500001  1
  W  W9  1  0.167379  0.497617  0.500001  1
  W  W10  1  0.249871  0.624948  0.500001  1
  W  W11  1  0.335327  0.750637  0.500001  1
  W  W12  1  0.417526  0.876032  0.500001  1
  W  W13  1  0.000000  -0.000087  0.500000  1
  W  W14  1  0.083583  0.124675  0.500001  1
  W  W15  1  0.167005  0.249287  0.500001  1
  W  W16  1  0.250417  0.374037  0.500002  1
  W  W17  1  0.333376  0.499847  0.500002  1
  W  W18  1  0.416715  0.625186  0.500001  1
  W  W19  1  0.500000  0.750542  0.500001  1
  W  W20  1  0.582474  0.876032  0.500000  1
  W  W21  1  0.168424  0.001554  0.500001  1
  W  W22  1  0.250846  0.125603  0.500001  1
  W  W23  1  0.333730  0.250116  0.500001  1
  W  W24  1  0.416751  0.375151  0.500002  1
  W  W25  1  0.500000  0.500135  0.499999  1
  W  W26  1  0.583284  0.625187  0.500001  1
  W  W27  1  0.664673  0.750637  0.499999  1
  W  W28  1  0.747200  0.876735  0.499999  1
  W  W29  1  0.334479  0.001175  0.500001  1
  W  W30  1  0.417034  0.125798  0.500001  1
  W  W31  1  0.500000  0.250514  0.500001  1
  W  W32  1  0.583249  0.375151  0.500001  1
  W  W33  1  0.666624  0.499847  0.500000  1
  W  W34  1  0.750129  0.624949  0.500000  1
  W  W35  1  0.828586  0.752315  0.500000  1
  W  W36  1  0.911982  0.877811  0.500000  1
  W  W37  1  0.500000  0.001057  0.500000  1
  W  W38  1  0.582966  0.125798  0.500000  1
  W  W39  1  0.666270  0.250116  0.500000  1
  W  W40  1  0.749583  0.374037  0.500000  1
  W  W41  1  0.832621  0.497618  0.500000  1
  W  W42  1  0.916443  0.619711  0.500000  1
  W  W43  1  0.665521  0.001175  0.499999  1
  W  W44  1  0.749154  0.125603  0.500000  1
  W  W45  1  0.832995  0.249287  0.500000  1
  W  W46  1  0.916456  0.373142  0.500000  1
  W  W47  1  0.831576  0.001554  0.500000  1
  W  W48  1  0.916417  0.124675  0.500000  1
  S  S49  1  0.093890  0.797164  0.385989  1
  S  S50  1  0.170017  0.919328  0.388737  1
  S  S51  1  0.084164  0.537356  0.388848  1
  S  S52  1  0.165598  0.667079  0.391135  1
  S  S53  1  0.253956  0.793116  0.388862  1
  S  S54  1  0.335095  0.918100  0.388762  1
  S  S55  1  0.083475  0.290266  0.389096  1
  S  S56  1  0.167069  0.414814  0.389061  1
  S  S57  1  0.250029  0.541376  0.389362  1
  S  S58  1  0.333371  0.666744  0.389337  1
  S  S59  1  0.417658  0.792493  0.388965  1
  S  S60  1  0.500000  0.917828  0.388922  1
  S  S61  1  0.083518  0.041592  0.389232  1
  S  S62  1  0.166964  0.166291  0.389169  1
  S  S63  1  0.250278  0.291066  0.389088  1
  S  S64  1  0.333391  0.416549  0.389274  1
  S  S65  1  0.416655  0.541781  0.389381  1
  S  S66  1  0.500000  0.666912  0.389361  1
  S  S67  1  0.582343  0.792493  0.388966  1
  S  S68  1  0.664905  0.918100  0.388763  1
  S  S69  1  0.251286  0.042808  0.388933  1
  S  S70  1  0.333874  0.167189  0.388993  1
  S  S71  1  0.416788  0.292032  0.389137  1
  S  S72  1  0.500000  0.416893  0.389262  1
  S  S73  1  0.583345  0.541781  0.389381  1
  S  S74  1  0.666629  0.666744  0.389338  1
  S  S75  1  0.746044  0.793116  0.388863  1
  S  S76  1  0.829983  0.919328  0.388738  1
  S  S77  1  0.417205  0.042754  0.388926  1
  S  S78  1  0.500000  0.167456  0.389049  1
  S  S79  1  0.583212  0.292032  0.389138  1
  S  S80  1  0.666609  0.416549  0.389274  1
  S  S81  1  0.749971  0.541376  0.389363  1
  S  S82  1  0.834402  0.667079  0.391135  1
  S  S83  1  0.906110  0.797164  0.385990  1
  S  S84  1  -0.000000  0.915813  0.390997  1
  S  S85  1  0.582795  0.042754  0.388926  1
  S  S86  1  0.666126  0.167189  0.388993  1
  S  S87  1  0.749722  0.291066  0.389088  1
  S  S88  1  0.832931  0.414814  0.389061  1
  S  S89  1  0.915836  0.537356  0.388848  1
  S  S90  1  -0.000000  0.655433  0.386088  1
  S  S91  1  0.748714  0.042808  0.388934  1
  S  S92  1  0.833036  0.166291  0.389170  1
  S  S93  1  0.916524  0.290266  0.389097  1
  S  S94  1  -0.000000  0.414009  0.388856  1
  S  S95  1  0.916482  0.041592  0.389232  1
  S  S96  1  -0.000000  0.165887  0.389229  1
  S  S97  1  0.093890  0.797164  0.614010  1
  S  S98  1  0.170017  0.919328  0.611262  1
  S  S99  1  0.084164  0.537356  0.611152  1
  S  S100  1  0.165598  0.667079  0.608864  1
  S  S101  1  0.253956  0.793116  0.611137  1
  S  S102  1  0.335095  0.918100  0.611237  1
  S  S103  1  0.083476  0.290266  0.610903  1
  S  S104  1  0.167069  0.414814  0.610938  1
  S  S105  1  0.250029  0.541376  0.610637  1
  S  S106  1  0.333371  0.666744  0.610661  1
  S  S107  1  0.417657  0.792493  0.611034  1
  S  S108  1  0.500000  0.917828  0.611078  1
  S  S109  1  0.083518  0.041592  0.610767  1
  S  S110  1  0.166964  0.166291  0.610830  1
  S  S111  1  0.250278  0.291066  0.610911  1
  S  S112  1  0.333391  0.416549  0.610725  1
  S  S113  1  0.416655  0.541781  0.610617  1
  S  S114  1  0.500000  0.666912  0.610638  1
  S  S115  1  0.582342  0.792493  0.611035  1
  S  S116  1  0.664905  0.918100  0.611238  1
  S  S117  1  0.251286  0.042808  0.611066  1
  S  S118  1  0.333874  0.167189  0.611006  1
  S  S119  1  0.416788  0.292032  0.610861  1
  S  S120  1  0.500000  0.416893  0.610737  1
  S  S121  1  0.583345  0.541781  0.610618  1
  S  S122  1  0.666629  0.666744  0.610662  1
  S  S123  1  0.746044  0.793116  0.611138  1
  S  S124  1  0.829983  0.919328  0.611263  1
  S  S125  1  0.417204  0.042754  0.611074  1
  S  S126  1  0.500000  0.167456  0.610951  1
  S  S127  1  0.583212  0.292032  0.610862  1
  S  S128  1  0.666609  0.416549  0.610725  1
  S  S129  1  0.749971  0.541376  0.610637  1
  S  S130  1  0.834402  0.667079  0.608865  1
  S  S131  1  0.906110  0.797164  0.614011  1
  S  S132  1  0.000000  0.915813  0.609003  1
  S  S133  1  0.582795  0.042754  0.611074  1
  S  S134  1  0.666126  0.167190  0.611007  1
  S  S135  1  0.749722  0.291066  0.610912  1
  S  S136  1  0.832931  0.414814  0.610939  1
  S  S137  1  0.915836  0.537356  0.611152  1
  S  S138  1  0.000000  0.655433  0.613912  1
  S  S139  1  0.748714  0.042808  0.611066  1
  S  S140  1  0.833036  0.166291  0.610830  1
  S  S141  1  0.916525  0.290266  0.610903  1
  S  S142  1  0.000000  0.414009  0.611144  1
  S  S143  1  0.916482  0.041592  0.610768  1
  S  S144  1  0.000000  0.165887  0.610771  1
