# generated using pymatgen
data_ScW47S96
_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   ScW47S96
_chemical_formula_sum   'Sc1 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
  Sc  Sc1  1  0.000000  0.750050  0.500000  1
  W  W2  1  0.086139  0.876754  0.500000  1
  W  W3  1  -0.000000  0.497922  0.500000  1
  W  W4  1  0.083629  0.621970  0.500000  1
  W  W5  1  0.169730  0.751302  0.500000  1
  W  W6  1  0.251801  0.876072  0.500000  1
  W  W7  1  -0.000000  0.249281  0.500000  1
  W  W8  1  0.083466  0.373774  0.500000  1
  W  W9  1  0.166990  0.498467  0.500000  1
  W  W10  1  0.249844  0.625082  0.500000  1
  W  W11  1  0.334662  0.750586  0.500000  1
  W  W12  1  0.417283  0.875694  0.500000  1
  W  W13  1  -0.000000  -0.000221  0.500000  1
  W  W14  1  0.083487  0.124766  0.500000  1
  W  W15  1  0.166872  0.249496  0.500000  1
  W  W16  1  0.250253  0.374351  0.500000  1
  W  W17  1  0.333357  0.499887  0.500000  1
  W  W18  1  0.416707  0.625146  0.499999  1
  W  W19  1  0.500000  0.750410  0.499999  1
  W  W20  1  0.582717  0.875694  0.500000  1
  W  W21  1  0.167954  0.000935  0.500000  1
  W  W22  1  0.250542  0.125334  0.500000  1
  W  W23  1  0.333611  0.250000  0.500000  1
  W  W24  1  0.416741  0.375026  0.500000  1
  W  W25  1  0.500000  0.500065  0.500000  1
  W  W26  1  0.583292  0.625146  0.500000  1
  W  W27  1  0.665338  0.750585  0.500000  1
  W  W28  1  0.748199  0.876072  0.500000  1
  W  W29  1  0.334167  0.000766  0.500000  1
  W  W30  1  0.416925  0.125452  0.500000  1
  W  W31  1  0.500000  0.250226  0.500000  1
  W  W32  1  0.583259  0.375026  0.500000  1
  W  W33  1  0.666643  0.499887  0.500000  1
  W  W34  1  0.750156  0.625082  0.500000  1
  W  W35  1  0.830270  0.751302  0.500000  1
  W  W36  1  0.913861  0.876754  0.500000  1
  W  W37  1  0.500000  0.000653  0.500000  1
  W  W38  1  0.583075  0.125452  0.500000  1
  W  W39  1  0.666389  0.250000  0.500000  1
  W  W40  1  0.749747  0.374351  0.500000  1
  W  W41  1  0.833010  0.498467  0.500000  1
  W  W42  1  0.916371  0.621970  0.500000  1
  W  W43  1  0.665833  0.000766  0.500000  1
  W  W44  1  0.749458  0.125334  0.500000  1
  W  W45  1  0.833128  0.249496  0.500000  1
  W  W46  1  0.916534  0.373774  0.500000  1
  W  W47  1  0.832046  0.000935  0.500000  1
  W  W48  1  0.916513  0.124766  0.500000  1
  S  S49  1  0.088678  0.794397  0.388562  1
  S  S50  1  0.168786  0.918189  0.389003  1
  S  S51  1  0.083734  0.539199  0.389080  1
  S  S52  1  0.166171  0.666922  0.390338  1
  S  S53  1  0.252409  0.792636  0.389011  1
  S  S54  1  0.334476  0.917569  0.388977  1
  S  S55  1  0.083415  0.290760  0.389165  1
  S  S56  1  0.166893  0.415468  0.389148  1
  S  S57  1  0.249947  0.541500  0.389482  1
  S  S58  1  0.333387  0.666837  0.389443  1
  S  S59  1  0.417352  0.792255  0.389040  1
  S  S60  1  0.500000  0.917407  0.389009  1
  S  S61  1  0.083521  0.041536  0.389390  1
  S  S62  1  0.166824  0.166390  0.389210  1
  S  S63  1  0.250187  0.291229  0.389186  1
  S  S64  1  0.333383  0.416560  0.389310  1
  S  S65  1  0.416638  0.541749  0.389373  1
  S  S66  1  0.500000  0.666842  0.389337  1
  S  S67  1  0.582648  0.792255  0.389040  1
  S  S68  1  0.665524  0.917569  0.388977  1
  S  S69  1  0.250918  0.042365  0.389030  1
  S  S70  1  0.333680  0.166927  0.389110  1
  S  S71  1  0.416763  0.291819  0.389197  1
  S  S72  1  0.500000  0.416773  0.389277  1
  S  S73  1  0.583362  0.541749  0.389373  1
  S  S74  1  0.666613  0.666837  0.389443  1
  S  S75  1  0.747591  0.792636  0.389011  1
  S  S76  1  0.831214  0.918189  0.389003  1
  S  S77  1  0.417054  0.042324  0.389024  1
  S  S78  1  0.500000  0.167084  0.389100  1
  S  S79  1  0.583237  0.291819  0.389197  1
  S  S80  1  0.666617  0.416560  0.389310  1
  S  S81  1  0.750053  0.541500  0.389482  1
  S  S82  1  0.833829  0.666922  0.390338  1
  S  S83  1  0.911322  0.794397  0.388562  1
  S  S84  1  0.000000  0.916161  0.390300  1
  S  S85  1  0.582946  0.042324  0.389024  1
  S  S86  1  0.666320  0.166927  0.389110  1
  S  S87  1  0.749813  0.291229  0.389185  1
  S  S88  1  0.833107  0.415468  0.389148  1
  S  S89  1  0.916266  0.539199  0.389080  1
  S  S90  1  0.000000  0.661229  0.388630  1
  S  S91  1  0.749082  0.042365  0.389030  1
  S  S92  1  0.833176  0.166390  0.389209  1
  S  S93  1  0.916585  0.290760  0.389165  1
  S  S94  1  0.000000  0.415065  0.389090  1
  S  S95  1  0.916479  0.041536  0.389390  1
  S  S96  1  0.000000  0.166144  0.389245  1
  S  S97  1  0.088678  0.794397  0.611438  1
  S  S98  1  0.168786  0.918189  0.610997  1
  S  S99  1  0.083734  0.539199  0.610920  1
  S  S100  1  0.166171  0.666922  0.609663  1
  S  S101  1  0.252409  0.792636  0.610990  1
  S  S102  1  0.334476  0.917569  0.611023  1
  S  S103  1  0.083415  0.290760  0.610835  1
  S  S104  1  0.166893  0.415468  0.610852  1
  S  S105  1  0.249947  0.541500  0.610518  1
  S  S106  1  0.333387  0.666837  0.610557  1
  S  S107  1  0.417352  0.792255  0.610961  1
  S  S108  1  0.500000  0.917407  0.610991  1
  S  S109  1  0.083521  0.041536  0.610610  1
  S  S110  1  0.166824  0.166390  0.610791  1
  S  S111  1  0.250187  0.291229  0.610815  1
  S  S112  1  0.333383  0.416560  0.610690  1
  S  S113  1  0.416638  0.541749  0.610627  1
  S  S114  1  0.500000  0.666842  0.610663  1
  S  S115  1  0.582648  0.792255  0.610961  1
  S  S116  1  0.665524  0.917569  0.611023  1
  S  S117  1  0.250918  0.042365  0.610970  1
  S  S118  1  0.333680  0.166927  0.610890  1
  S  S119  1  0.416763  0.291819  0.610803  1
  S  S120  1  0.500000  0.416773  0.610723  1
  S  S121  1  0.583362  0.541749  0.610627  1
  S  S122  1  0.666613  0.666837  0.610557  1
  S  S123  1  0.747591  0.792636  0.610990  1
  S  S124  1  0.831214  0.918189  0.610997  1
  S  S125  1  0.417054  0.042324  0.610976  1
  S  S126  1  0.500000  0.167084  0.610900  1
  S  S127  1  0.583237  0.291819  0.610803  1
  S  S128  1  0.666617  0.416560  0.610690  1
  S  S129  1  0.750053  0.541500  0.610518  1
  S  S130  1  0.833829  0.666922  0.609663  1
  S  S131  1  0.911322  0.794397  0.611438  1
  S  S132  1  -0.000000  0.916161  0.609701  1
  S  S133  1  0.582946  0.042324  0.610976  1
  S  S134  1  0.666320  0.166927  0.610890  1
  S  S135  1  0.749813  0.291229  0.610815  1
  S  S136  1  0.833107  0.415468  0.610852  1
  S  S137  1  0.916266  0.539199  0.610920  1
  S  S138  1  -0.000000  0.661229  0.611370  1
  S  S139  1  0.749082  0.042365  0.610970  1
  S  S140  1  0.833176  0.166390  0.610791  1
  S  S141  1  0.916585  0.290760  0.610835  1
  S  S142  1  -0.000000  0.415065  0.610910  1
  S  S143  1  0.916479  0.041536  0.610610  1
  S  S144  1  -0.000000  0.166144  0.610755  1
