# 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  0.084306  0.820766  0.347942  1
  W  W2  1  0.004723  0.750571  0.510952  1
  W  W3  1  0.083334  0.873851  0.519126  1
  W  W4  1  0.000101  0.500512  0.501068  1
  W  W5  1  0.083318  0.626443  0.506047  1
  W  W6  1  0.161866  0.750543  0.510994  1
  W  W7  1  0.247417  0.873853  0.505643  1
  W  W8  1  0.000104  0.250036  0.499167  1
  W  W9  1  0.083329  0.375456  0.499669  1
  W  W10  1  0.166552  0.500515  0.501055  1
  W  W11  1  0.249323  0.625709  0.501405  1
  W  W12  1  0.331409  0.749684  0.499767  1
  W  W13  1  0.416205  0.874203  0.499260  1
  W  W14  1  0.000663  0.999465  0.503367  1
  W  W15  1  0.083325  0.124854  0.500607  1
  W  W16  1  0.166558  0.250037  0.499188  1
  W  W17  1  0.249857  0.375199  0.498888  1
  W  W18  1  0.333071  0.500489  0.498620  1
  W  W19  1  0.416367  0.625144  0.497879  1
  W  W20  1  0.499350  0.749704  0.497245  1
  W  W21  1  0.583324  0.874252  0.497967  1
  W  W22  1  0.166020  0.999562  0.503471  1
  W  W23  1  0.249500  0.124692  0.499801  1
  W  W24  1  0.333096  0.249861  0.498422  1
  W  W25  1  0.416403  0.374967  0.497728  1
  W  W26  1  0.499952  0.500114  0.497188  1
  W  W27  1  0.583318  0.625025  0.496860  1
  W  W28  1  0.667286  0.749701  0.497283  1
  W  W29  1  0.750439  0.874206  0.499278  1
  W  W30  1  0.332438  0.999275  0.500760  1
  W  W31  1  0.416322  0.124157  0.498815  1
  W  W32  1  0.499909  0.249408  0.497836  1
  W  W33  1  0.583329  0.374955  0.497271  1
  W  W34  1  0.666697  0.500109  0.497197  1
  W  W35  1  0.750267  0.625134  0.497932  1
  W  W36  1  0.835202  0.749658  0.499878  1
  W  W37  1  0.919281  0.873812  0.505637  1
  W  W38  1  0.499522  0.999004  0.498835  1
  W  W39  1  0.583332  0.124141  0.498354  1
  W  W40  1  0.666753  0.249405  0.497822  1
  W  W41  1  0.750260  0.374957  0.497724  1
  W  W42  1  0.833579  0.500482  0.498646  1
  W  W43  1  0.917304  0.625700  0.501449  1
  W  W44  1  0.667139  0.999002  0.498822  1
  W  W45  1  0.750347  0.124145  0.498779  1
  W  W46  1  0.833568  0.249850  0.498393  1
  W  W47  1  0.916803  0.375196  0.498885  1
  W  W48  1  0.834223  0.999259  0.500706  1
  W  W49  1  0.917179  0.124671  0.499742  1
  S  S50  1  0.163181  0.912803  0.395978  1
  S  S51  1  0.083318  0.543998  0.392365  1
  S  S52  1  0.163310  0.669873  0.395143  1
  S  S53  1  0.241612  0.791580  0.393011  1
  S  S54  1  0.330211  0.915095  0.391676  1
  S  S55  1  0.083334  0.291976  0.388732  1
  S  S56  1  0.166262  0.417680  0.389273  1
  S  S57  1  0.248756  0.542851  0.389663  1
  S  S58  1  0.331524  0.666878  0.388816  1
  S  S59  1  0.414400  0.791421  0.388012  1
  S  S60  1  0.499198  0.915909  0.387878  1
  S  S61  1  0.083339  0.040766  0.391651  1
  S  S62  1  0.166310  0.166256  0.389079  1
  S  S63  1  0.249589  0.291726  0.388212  1
  S  S64  1  0.332688  0.417061  0.387906  1
  S  S65  1  0.415884  0.541916  0.387207  1
  S  S66  1  0.499426  0.666652  0.386455  1
  S  S67  1  0.583329  0.791271  0.386814  1
  S  S68  1  0.667456  0.915905  0.387879  1
  S  S69  1  0.248652  0.040435  0.390618  1
  S  S70  1  0.332731  0.165863  0.388520  1
  S  S71  1  0.416276  0.291294  0.387566  1
  S  S72  1  0.499749  0.416585  0.386963  1
  S  S73  1  0.583326  0.541671  0.386402  1
  S  S74  1  0.667225  0.666652  0.386488  1
  S  S75  1  0.752248  0.791408  0.388075  1
  S  S76  1  0.836466  0.915056  0.391680  1
  S  S77  1  0.415464  0.040403  0.388752  1
  S  S78  1  0.499689  0.165596  0.387882  1
  S  S79  1  0.583326  0.291038  0.387360  1
  S  S80  1  0.666912  0.416585  0.386966  1
  S  S81  1  0.750770  0.541917  0.387235  1
  S  S82  1  0.835094  0.666877  0.388882  1
  S  S83  1  0.924873  0.791516  0.393193  1
  S  S84  1  0.003624  0.912556  0.395896  1
  S  S85  1  0.583326  0.040392  0.388246  1
  S  S86  1  0.666971  0.165593  0.387869  1
  S  S87  1  0.750380  0.291286  0.387547  1
  S  S88  1  0.833970  0.417064  0.387916  1
  S  S89  1  0.917892  0.542854  0.389693  1
  S  S90  1  0.003289  0.669880  0.395175  1
  S  S91  1  0.751192  0.040391  0.388719  1
  S  S92  1  0.833936  0.165851  0.388486  1
  S  S93  1  0.917073  0.291732  0.388197  1
  S  S94  1  0.000396  0.417681  0.389273  1
  S  S95  1  0.918034  0.040392  0.390564  1
  S  S96  1  0.000369  0.166257  0.389049  1
  S  S97  1  0.083311  0.791080  0.627560  1
  S  S98  1  0.169020  0.918598  0.620845  1
  S  S99  1  0.083325  0.540961  0.613278  1
  S  S100  1  0.168080  0.666246  0.617409  1
  S  S101  1  0.250314  0.790168  0.615756  1
  S  S102  1  0.334131  0.915981  0.611760  1
  S  S103  1  0.083324  0.291752  0.609830  1
  S  S104  1  0.166897  0.416555  0.610457  1
  S  S105  1  0.250648  0.541663  0.611038  1
  S  S106  1  0.334088  0.666685  0.610206  1
  S  S107  1  0.416308  0.790702  0.609227  1
  S  S108  1  0.500217  0.915644  0.609378  1
  S  S109  1  0.083297  0.042504  0.613343  1
  S  S110  1  0.166765  0.167034  0.610588  1
  S  S111  1  0.250154  0.291732  0.609315  1
  S  S112  1  0.333575  0.416811  0.608800  1
  S  S113  1  0.416979  0.541877  0.608482  1
  S  S114  1  0.500180  0.666564  0.607971  1
  S  S115  1  0.583307  0.790797  0.607970  1
  S  S116  1  0.666431  0.915653  0.609381  1
  S  S117  1  0.250208  0.042161  0.612064  1
  S  S118  1  0.333445  0.166537  0.609397  1
  S  S119  1  0.416737  0.291589  0.608341  1
  S  S120  1  0.500087  0.416776  0.607723  1
  S  S121  1  0.583319  0.541808  0.607604  1
  S  S122  1  0.666441  0.666557  0.607998  1
  S  S123  1  0.750298  0.790723  0.609282  1
  S  S124  1  0.832542  0.915981  0.611735  1
  S  S125  1  0.416710  0.041071  0.610150  1
  S  S126  1  0.500034  0.166115  0.608723  1
  S  S127  1  0.583334  0.291419  0.607842  1
  S  S128  1  0.666574  0.416769  0.607721  1
  S  S129  1  0.749663  0.541856  0.608507  1
  S  S130  1  0.832539  0.666642  0.610293  1
  S  S131  1  0.916332  0.790150  0.615816  1
  S  S132  1  0.997647  0.918577  0.620826  1
  S  S133  1  0.583335  0.040705  0.609015  1
  S  S134  1  0.666648  0.166110  0.608701  1
  S  S135  1  0.749934  0.291573  0.608323  1
  S  S136  1  0.833081  0.416797  0.608806  1
  S  S137  1  0.916006  0.541654  0.611066  1
  S  S138  1  0.998555  0.666283  0.617390  1
  S  S139  1  0.749969  0.041063  0.610120  1
  S  S140  1  0.833237  0.166513  0.609352  1
  S  S141  1  0.916504  0.291723  0.609296  1
  S  S142  1  0.999763  0.416549  0.610461  1
  S  S143  1  0.916475  0.042118  0.611957  1
  S  S144  1  0.999880  0.167026  0.610562  1
