# 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  0.000002  0.750653  0.500000  1
  W  W2  1  0.089473  0.877449  0.500000  1
  W  W3  1  0.000001  0.496902  0.500000  1
  W  W4  1  0.083539  0.620276  0.500000  1
  W  W5  1  0.171092  0.751534  0.500000  1
  W  W6  1  0.252720  0.876706  0.500000  1
  W  W7  1  -0.000000  0.249160  0.500000  1
  W  W8  1  0.083529  0.373422  0.500000  1
  W  W9  1  0.167532  0.497788  0.500000  1
  W  W10  1  0.250000  0.624681  0.500000  1
  W  W11  1  0.335190  0.750299  0.500000  1
  W  W12  1  0.417484  0.875738  0.500000  1
  W  W13  1  -0.000001  -0.000214  0.500000  1
  W  W14  1  0.083519  0.124763  0.500000  1
  W  W15  1  0.166932  0.249442  0.500000  1
  W  W16  1  0.250439  0.374112  0.500000  1
  W  W17  1  0.333462  0.499748  0.500000  1
  W  W18  1  0.416786  0.624985  0.500000  1
  W  W19  1  0.500000  0.750243  0.500000  1
  W  W20  1  0.582516  0.875738  0.500000  1
  W  W21  1  0.168255  0.001772  0.500000  1
  W  W22  1  0.250754  0.125739  0.500000  1
  W  W23  1  0.333730  0.250126  0.500000  1
  W  W24  1  0.416800  0.375060  0.500000  1
  W  W25  1  0.500001  0.499968  0.500000  1
  W  W26  1  0.583213  0.624984  0.500000  1
  W  W27  1  0.664811  0.750301  0.500000  1
  W  W28  1  0.747281  0.876707  0.500000  1
  W  W29  1  0.334452  0.001045  0.500000  1
  W  W30  1  0.416986  0.125676  0.500000  1
  W  W31  1  0.500000  0.250403  0.500000  1
  W  W32  1  0.583200  0.375060  0.500000  1
  W  W33  1  0.666538  0.499748  0.500000  1
  W  W34  1  0.749997  0.624681  0.500000  1
  W  W35  1  0.828912  0.751523  0.500000  1
  W  W36  1  0.910522  0.877447  0.500000  1
  W  W37  1  0.500000  0.000854  0.500000  1
  W  W38  1  0.583014  0.125676  0.500000  1
  W  W39  1  0.666269  0.250126  0.500000  1
  W  W40  1  0.749561  0.374113  0.500000  1
  W  W41  1  0.832469  0.497789  0.500000  1
  W  W42  1  0.916447  0.620288  0.500000  1
  W  W43  1  0.665548  0.001045  0.500000  1
  W  W44  1  0.749246  0.125739  0.500000  1
  W  W45  1  0.833068  0.249442  0.500000  1
  W  W46  1  0.916470  0.373422  0.500000  1
  W  W47  1  0.831743  0.001773  0.500000  1
  W  W48  1  0.916481  0.124763  0.500000  1
  S  S49  1  0.094074  0.797775  0.385336  1
  S  S50  1  0.170523  0.919699  0.388520  1
  S  S51  1  0.084280  0.537662  0.388951  1
  S  S52  1  0.166058  0.666899  0.390703  1
  S  S53  1  0.253601  0.792814  0.389188  1
  S  S54  1  0.335136  0.917915  0.388770  1
  S  S55  1  0.083448  0.290514  0.389073  1
  S  S56  1  0.167110  0.414946  0.389039  1
  S  S57  1  0.250175  0.541205  0.389241  1
  S  S58  1  0.333431  0.666506  0.389306  1
  S  S59  1  0.417584  0.792204  0.388959  1
  S  S60  1  0.500000  0.917567  0.388961  1
  S  S61  1  0.083336  0.041604  0.389190  1
  S  S62  1  0.166867  0.166439  0.389129  1
  S  S63  1  0.250280  0.291127  0.389079  1
  S  S64  1  0.333473  0.416461  0.389222  1
  S  S65  1  0.416721  0.541615  0.389297  1
  S  S66  1  0.500000  0.666696  0.389250  1
  S  S67  1  0.582417  0.792204  0.388959  1
  S  S68  1  0.664864  0.917914  0.388770  1
  S  S69  1  0.251307  0.042944  0.388998  1
  S  S70  1  0.333863  0.167198  0.388980  1
  S  S71  1  0.416820  0.291942  0.389103  1
  S  S72  1  0.500000  0.416769  0.389177  1
  S  S73  1  0.583280  0.541614  0.389296  1
  S  S74  1  0.666566  0.666506  0.389306  1
  S  S75  1  0.746403  0.792813  0.389190  1
  S  S76  1  0.829475  0.919700  0.388519  1
  S  S77  1  0.417193  0.042605  0.388931  1
  S  S78  1  0.500000  0.167313  0.389056  1
  S  S79  1  0.583180  0.291942  0.389103  1
  S  S80  1  0.666527  0.416461  0.389222  1
  S  S81  1  0.749825  0.541204  0.389242  1
  S  S82  1  0.833933  0.666895  0.390696  1
  S  S83  1  0.905937  0.797774  0.385347  1
  S  S84  1  0.000000  0.915053  0.391604  1
  S  S85  1  0.582807  0.042605  0.388931  1
  S  S86  1  0.666137  0.167198  0.388980  1
  S  S87  1  0.749720  0.291127  0.389079  1
  S  S88  1  0.832890  0.414947  0.389038  1
  S  S89  1  0.915722  0.537668  0.388954  1
  S  S90  1  0.000005  0.656665  0.386830  1
  S  S91  1  0.748692  0.042944  0.388998  1
  S  S92  1  0.833133  0.166439  0.389129  1
  S  S93  1  0.916552  0.290514  0.389073  1
  S  S94  1  -0.000000  0.414361  0.388889  1
  S  S95  1  0.916663  0.041604  0.389190  1
  S  S96  1  -0.000000  0.166100  0.389220  1
  S  S97  1  0.094074  0.797775  0.614664  1
  S  S98  1  0.170523  0.919699  0.611479  1
  S  S99  1  0.084280  0.537662  0.611049  1
  S  S100  1  0.166058  0.666899  0.609297  1
  S  S101  1  0.253601  0.792814  0.610812  1
  S  S102  1  0.335136  0.917915  0.611230  1
  S  S103  1  0.083448  0.290514  0.610927  1
  S  S104  1  0.167110  0.414946  0.610961  1
  S  S105  1  0.250175  0.541205  0.610759  1
  S  S106  1  0.333431  0.666506  0.610694  1
  S  S107  1  0.417584  0.792204  0.611040  1
  S  S108  1  0.500000  0.917567  0.611039  1
  S  S109  1  0.083336  0.041604  0.610810  1
  S  S110  1  0.166867  0.166439  0.610871  1
  S  S111  1  0.250280  0.291127  0.610921  1
  S  S112  1  0.333473  0.416461  0.610777  1
  S  S113  1  0.416721  0.541615  0.610703  1
  S  S114  1  0.500000  0.666696  0.610750  1
  S  S115  1  0.582417  0.792204  0.611041  1
  S  S116  1  0.664864  0.917914  0.611229  1
  S  S117  1  0.251307  0.042944  0.611002  1
  S  S118  1  0.333863  0.167198  0.611020  1
  S  S119  1  0.416820  0.291942  0.610897  1
  S  S120  1  0.500000  0.416769  0.610822  1
  S  S121  1  0.583280  0.541614  0.610704  1
  S  S122  1  0.666566  0.666506  0.610694  1
  S  S123  1  0.746403  0.792813  0.610810  1
  S  S124  1  0.829475  0.919700  0.611481  1
  S  S125  1  0.417193  0.042605  0.611069  1
  S  S126  1  0.500000  0.167313  0.610944  1
  S  S127  1  0.583180  0.291942  0.610897  1
  S  S128  1  0.666527  0.416461  0.610777  1
  S  S129  1  0.749825  0.541204  0.610758  1
  S  S130  1  0.833933  0.666895  0.609304  1
  S  S131  1  0.905937  0.797774  0.614653  1
  S  S132  1  0.000000  0.915053  0.608396  1
  S  S133  1  0.582807  0.042605  0.611069  1
  S  S134  1  0.666137  0.167198  0.611020  1
  S  S135  1  0.749720  0.291127  0.610921  1
  S  S136  1  0.832890  0.414947  0.610962  1
  S  S137  1  0.915722  0.537668  0.611046  1
  S  S138  1  0.000005  0.656665  0.613170  1
  S  S139  1  0.748692  0.042944  0.611002  1
  S  S140  1  0.833133  0.166439  0.610871  1
  S  S141  1  0.916552  0.290514  0.610927  1
  S  S142  1  -0.000000  0.414361  0.611111  1
  S  S143  1  0.916663  0.041604  0.610810  1
  S  S144  1  -0.000000  0.166100  0.610780  1
