# generated using pymatgen
data_ScW48S95
_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   ScW48S95
_chemical_formula_sum   'Sc1 W48 S95'
_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  0.083130  0.805945  0.361071  1
  W  W2  1  0.003625  0.749696  0.510836  1
  W  W3  1  0.083352  0.876013  0.517275  1
  W  W4  1  0.000029  0.499949  0.500868  1
  W  W5  1  0.083330  0.625130  0.505695  1
  W  W6  1  0.163021  0.749732  0.510778  1
  W  W7  1  0.248972  0.874700  0.505656  1
  W  W8  1  0.000012  0.249827  0.499338  1
  W  W9  1  0.083334  0.374927  0.499615  1
  W  W10  1  0.166639  0.499950  0.500865  1
  W  W11  1  0.249088  0.625505  0.501587  1
  W  W12  1  0.331534  0.750080  0.500418  1
  W  W13  1  0.416289  0.874644  0.499179  1
  W  W14  1  0.000484  -0.000673  0.503424  1
  W  W15  1  0.083335  0.124737  0.500627  1
  W  W16  1  0.166657  0.249828  0.499337  1
  W  W17  1  0.249955  0.374945  0.498900  1
  W  W18  1  0.333017  0.500230  0.498720  1
  W  W19  1  0.416207  0.625186  0.498163  1
  W  W20  1  0.499482  0.749949  0.497349  1
  W  W21  1  0.583337  0.874780  0.497507  1
  W  W22  1  0.166194  -0.000674  0.503425  1
  W  W23  1  0.249850  0.124693  0.499622  1
  W  W24  1  0.333285  0.249847  0.498391  1
  W  W25  1  0.416584  0.375056  0.497877  1
  W  W26  1  0.499876  0.500156  0.497558  1
  W  W27  1  0.583332  0.625149  0.497176  1
  W  W28  1  0.667186  0.749948  0.497344  1
  W  W29  1  0.750387  0.874642  0.499173  1
  W  W30  1  0.333030  -0.000300  0.500364  1
  W  W31  1  0.416571  0.124757  0.498345  1
  W  W32  1  0.499981  0.249901  0.497648  1
  W  W33  1  0.583333  0.375043  0.497485  1
  W  W34  1  0.666789  0.500155  0.497559  1
  W  W35  1  0.750458  0.625185  0.498162  1
  W  W36  1  0.835138  0.750076  0.500414  1
  W  W37  1  0.917706  0.874692  0.505655  1
  W  W38  1  0.499856  -0.000307  0.498172  1
  W  W39  1  0.583336  0.124782  0.497768  1
  W  W40  1  0.666688  0.249901  0.497648  1
  W  W41  1  0.750083  0.375054  0.497877  1
  W  W42  1  0.833647  0.500227  0.498722  1
  W  W43  1  0.917574  0.625497  0.501593  1
  W  W44  1  0.666818  -0.000307  0.498171  1
  W  W45  1  0.750099  0.124757  0.498344  1
  W  W46  1  0.833385  0.249847  0.498392  1
  W  W47  1  0.916713  0.374944  0.498900  1
  W  W48  1  0.833645  -0.000302  0.500358  1
  W  W49  1  0.916821  0.124693  0.499621  1
  S  S50  1  0.163333  0.912505  0.395996  1
  S  S51  1  0.083333  0.542974  0.391963  1
  S  S52  1  0.163041  0.669731  0.394434  1
  S  S53  1  0.242399  0.791886  0.393507  1
  S  S54  1  0.330924  0.915684  0.391300  1
  S  S55  1  0.083334  0.291599  0.388742  1
  S  S56  1  0.166385  0.417112  0.389015  1
  S  S57  1  0.248799  0.542678  0.389612  1
  S  S58  1  0.331355  0.667125  0.389300  1
  S  S59  1  0.414410  0.791526  0.388201  1
  S  S60  1  0.499240  0.916297  0.387477  1
  S  S61  1  0.083340  0.040486  0.391752  1
  S  S62  1  0.166319  0.166119  0.389125  1
  S  S63  1  0.249651  0.291540  0.388134  1
  S  S64  1  0.332819  0.416933  0.387773  1
  S  S65  1  0.415938  0.541895  0.387384  1
  S  S66  1  0.499337  0.666679  0.386745  1
  S  S67  1  0.583333  0.791506  0.386724  1
  S  S68  1  0.667433  0.916297  0.387475  1
  S  S69  1  0.248644  0.040373  0.390428  1
  S  S70  1  0.332771  0.166176  0.388058  1
  S  S71  1  0.416357  0.291564  0.387249  1
  S  S72  1  0.499802  0.416726  0.386905  1
  S  S73  1  0.583332  0.541729  0.386699  1
  S  S74  1  0.667327  0.666676  0.386743  1
  S  S75  1  0.752260  0.791523  0.388198  1
  S  S76  1  0.835755  0.915681  0.391298  1
  S  S77  1  0.415746  0.041049  0.388180  1
  S  S78  1  0.499762  0.166328  0.387178  1
  S  S79  1  0.583334  0.291569  0.386865  1
  S  S80  1  0.666865  0.416726  0.386905  1
  S  S81  1  0.750726  0.541893  0.387385  1
  S  S82  1  0.835312  0.667121  0.389303  1
  S  S83  1  0.924294  0.791874  0.393493  1
  S  S84  1  0.003347  0.912511  0.395981  1
  S  S85  1  0.583336  0.041235  0.387336  1
  S  S86  1  0.666908  0.166329  0.387178  1
  S  S87  1  0.750312  0.291563  0.387249  1
  S  S88  1  0.833847  0.416932  0.387773  1
  S  S89  1  0.917866  0.542674  0.389616  1
  S  S90  1  0.003618  0.669723  0.394445  1
  S  S91  1  0.750926  0.041049  0.388178  1
  S  S92  1  0.833900  0.166176  0.388057  1
  S  S93  1  0.917019  0.291540  0.388133  1
  S  S94  1  0.000283  0.417112  0.389016  1
  S  S95  1  0.918032  0.040374  0.390425  1
  S  S96  1  0.000351  0.166119  0.389125  1
  S  S97  1  0.083334  0.791599  0.624871  1
  S  S98  1  0.170413  0.918581  0.620038  1
  S  S99  1  0.083336  0.540069  0.613181  1
  S  S100  1  0.167302  0.664901  0.617429  1
  S  S101  1  0.250931  0.791473  0.615973  1
  S  S102  1  0.334855  0.916789  0.611981  1
  S  S103  1  0.083335  0.291487  0.610103  1
  S  S104  1  0.166962  0.416079  0.610508  1
  S  S105  1  0.250536  0.541395  0.610985  1
  S  S106  1  0.333744  0.666724  0.610330  1
  S  S107  1  0.416630  0.791122  0.609286  1
  S  S108  1  0.500404  0.916324  0.608818  1
  S  S109  1  0.083335  0.042257  0.613192  1
  S  S110  1  0.166924  0.166775  0.610603  1
  S  S111  1  0.250327  0.291567  0.609538  1
  S  S112  1  0.333599  0.416667  0.609101  1
  S  S113  1  0.416856  0.541811  0.608751  1
  S  S114  1  0.500081  0.666742  0.608111  1
  S  S115  1  0.583337  0.791343  0.607769  1
  S  S116  1  0.666271  0.916323  0.608815  1
  S  S117  1  0.250497  0.042155  0.611624  1
  S  S118  1  0.333657  0.166675  0.609401  1
  S  S119  1  0.416888  0.291679  0.608609  1
  S  S120  1  0.500097  0.416790  0.608281  1
  S  S121  1  0.583332  0.541894  0.608021  1
  S  S122  1  0.666583  0.666742  0.608110  1
  S  S123  1  0.750039  0.791120  0.609280  1
  S  S124  1  0.831824  0.916788  0.611972  1
  S  S125  1  0.417185  0.041708  0.609566  1
  S  S126  1  0.500154  0.166633  0.608549  1
  S  S127  1  0.583334  0.291686  0.608267  1
  S  S128  1  0.666570  0.416789  0.608281  1
  S  S129  1  0.749808  0.541810  0.608752  1
  S  S130  1  0.832919  0.666724  0.610332  1
  S  S131  1  0.915722  0.791481  0.615990  1
  S  S132  1  -0.003732  0.918576  0.620027  1
  S  S133  1  0.583337  0.041475  0.608582  1
  S  S134  1  0.666517  0.166633  0.608549  1
  S  S135  1  0.749782  0.291678  0.608608  1
  S  S136  1  0.833067  0.416664  0.609101  1
  S  S137  1  0.916127  0.541386  0.610989  1
  S  S138  1  -0.000637  0.664864  0.617463  1
  S  S139  1  0.749489  0.041707  0.609563  1
  S  S140  1  0.833014  0.166674  0.609400  1
  S  S141  1  0.916344  0.291566  0.609539  1
  S  S142  1  -0.000294  0.416078  0.610508  1
  S  S143  1  0.916176  0.042153  0.611621  1
  S  S144  1  -0.000254  0.166774  0.610602  1
