# 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  0.083335  0.792722  0.357366  1
  W  W2  1  0.002291  0.751125  0.514642  1
  W  W3  1  0.083333  0.872813  0.515087  1
  W  W4  1  -0.000004  0.500560  0.500487  1
  W  W5  1  0.083333  0.626284  0.506591  1
  W  W6  1  0.164375  0.751125  0.514643  1
  W  W7  1  0.248727  0.874323  0.506517  1
  W  W8  1  0.000048  0.250050  0.498065  1
  W  W9  1  0.083333  0.375369  0.498650  1
  W  W10  1  0.166671  0.500559  0.500487  1
  W  W11  1  0.249257  0.626010  0.502020  1
  W  W12  1  0.331968  0.750023  0.501842  1
  W  W13  1  0.416243  0.874638  0.500334  1
  W  W14  1  0.000649  -0.001056  0.502350  1
  W  W15  1  0.083333  0.124771  0.499271  1
  W  W16  1  0.166618  0.250050  0.498065  1
  W  W17  1  0.249914  0.375260  0.498016  1
  W  W18  1  0.333087  0.500458  0.498283  1
  W  W19  1  0.416401  0.625151  0.498495  1
  W  W20  1  0.499625  0.749882  0.498280  1
  W  W21  1  0.583333  0.874760  0.498577  1
  W  W22  1  0.166017  -0.001056  0.502350  1
  W  W23  1  0.249677  0.124653  0.498790  1
  W  W24  1  0.333193  0.249970  0.497524  1
  W  W25  1  0.416552  0.375139  0.497125  1
  W  W26  1  0.499904  0.500130  0.497112  1
  W  W27  1  0.583333  0.625060  0.497389  1
  W  W28  1  0.667042  0.749882  0.498280  1
  W  W29  1  0.750423  0.874638  0.500334  1
  W  W30  1  0.332830  -0.000296  0.500553  1
  W  W31  1  0.416470  0.124798  0.498147  1
  W  W32  1  0.499918  0.249947  0.497126  1
  W  W33  1  0.583333  0.375056  0.496773  1
  W  W34  1  0.666763  0.500130  0.497112  1
  W  W35  1  0.750265  0.625151  0.498495  1
  W  W36  1  0.834698  0.750023  0.501841  1
  W  W37  1  0.917940  0.874323  0.506517  1
  W  W38  1  0.499793  -0.000305  0.498832  1
  W  W39  1  0.583333  0.124813  0.497810  1
  W  W40  1  0.666748  0.249947  0.497126  1
  W  W41  1  0.750115  0.375139  0.497125  1
  W  W42  1  0.833580  0.500458  0.498283  1
  W  W43  1  0.917409  0.626010  0.502020  1
  W  W44  1  0.666874  -0.000305  0.498832  1
  W  W45  1  0.750196  0.124798  0.498147  1
  W  W46  1  0.833473  0.249970  0.497524  1
  W  W47  1  0.916753  0.375261  0.498016  1
  W  W48  1  0.833837  -0.000296  0.500553  1
  W  W49  1  0.916990  0.124653  0.498790  1
  S  S50  1  0.163549  0.911410  0.395807  1
  S  S51  1  0.083333  0.544211  0.392163  1
  S  S52  1  0.162895  0.671554  0.395708  1
  S  S53  1  0.243084  0.792032  0.395525  1
  S  S54  1  0.330844  0.915414  0.392091  1
  S  S55  1  0.083333  0.292033  0.387523  1
  S  S56  1  0.166393  0.417804  0.388291  1
  S  S57  1  0.248870  0.543379  0.389526  1
  S  S58  1  0.331655  0.667449  0.390003  1
  S  S59  1  0.414570  0.791573  0.389397  1
  S  S60  1  0.499178  0.916170  0.388483  1
  S  S61  1  0.083333  0.040162  0.390568  1
  S  S62  1  0.166415  0.166166  0.387909  1
  S  S63  1  0.249729  0.291840  0.387080  1
  S  S64  1  0.332859  0.417259  0.387046  1
  S  S65  1  0.416039  0.542158  0.387103  1
  S  S66  1  0.499426  0.666853  0.387164  1
  S  S67  1  0.583333  0.791576  0.387627  1
  S  S68  1  0.667489  0.916170  0.388483  1
  S  S69  1  0.248777  0.040079  0.389864  1
  S  S70  1  0.332839  0.166093  0.387427  1
  S  S71  1  0.416396  0.291606  0.386477  1
  S  S72  1  0.499803  0.416813  0.386210  1
  S  S73  1  0.583333  0.541869  0.386376  1
  S  S74  1  0.667241  0.666853  0.387164  1
  S  S75  1  0.752096  0.791573  0.389397  1
  S  S76  1  0.835822  0.915415  0.392091  1
  S  S77  1  0.415800  0.040850  0.388462  1
  S  S78  1  0.499790  0.166197  0.386957  1
  S  S79  1  0.583333  0.291506  0.386249  1
  S  S80  1  0.666864  0.416813  0.386210  1
  S  S81  1  0.750627  0.542158  0.387103  1
  S  S82  1  0.835012  0.667449  0.390002  1
  S  S83  1  0.923582  0.792032  0.395525  1
  S  S84  1  0.003117  0.911410  0.395807  1
  S  S85  1  0.583333  0.041032  0.387835  1
  S  S86  1  0.666877  0.166197  0.386958  1
  S  S87  1  0.750271  0.291607  0.386478  1
  S  S88  1  0.833808  0.417259  0.387046  1
  S  S89  1  0.917797  0.543379  0.389525  1
  S  S90  1  0.003772  0.671553  0.395707  1
  S  S91  1  0.750866  0.040850  0.388463  1
  S  S92  1  0.833827  0.166093  0.387427  1
  S  S93  1  0.916938  0.291840  0.387080  1
  S  S94  1  0.000274  0.417804  0.388291  1
  S  S95  1  0.917890  0.040079  0.389864  1
  S  S96  1  0.000252  0.166166  0.387909  1
  S  S97  1  0.083333  0.791603  0.627982  1
  S  S98  1  0.167954  0.918175  0.619067  1
  S  S99  1  0.083333  0.540514  0.612895  1
  S  S100  1  0.167672  0.665040  0.618836  1
  S  S101  1  0.252162  0.791678  0.618698  1
  S  S102  1  0.334578  0.917147  0.612762  1
  S  S103  1  0.083333  0.291713  0.608866  1
  S  S104  1  0.166927  0.416366  0.609706  1
  S  S105  1  0.250691  0.541537  0.610793  1
  S  S106  1  0.334097  0.666317  0.611222  1
  S  S107  1  0.417167  0.791142  0.610580  1
  S  S108  1  0.500386  0.916498  0.609834  1
  S  S109  1  0.083333  0.042317  0.611789  1
  S  S110  1  0.166707  0.166973  0.609355  1
  S  S111  1  0.250159  0.291735  0.608502  1
  S  S112  1  0.333568  0.416712  0.608414  1
  S  S113  1  0.416982  0.541554  0.608640  1
  S  S114  1  0.500246  0.666463  0.608672  1
  S  S115  1  0.583333  0.791295  0.608836  1
  S  S116  1  0.666281  0.916498  0.609834  1
  S  S117  1  0.249889  0.042160  0.611055  1
  S  S118  1  0.333317  0.166841  0.608730  1
  S  S119  1  0.416722  0.291772  0.607897  1
  S  S120  1  0.500083  0.416672  0.607660  1
  S  S121  1  0.583333  0.541598  0.607849  1
  S  S122  1  0.666421  0.666463  0.608672  1
  S  S123  1  0.749500  0.791142  0.610580  1
  S  S124  1  0.832089  0.917147  0.612762  1
  S  S125  1  0.416922  0.041960  0.609798  1
  S  S126  1  0.500029  0.166837  0.608332  1
  S  S127  1  0.583333  0.291758  0.607630  1
  S  S128  1  0.666584  0.416672  0.607660  1
  S  S129  1  0.749684  0.541554  0.608640  1
  S  S130  1  0.832569  0.666317  0.611222  1
  S  S131  1  0.914506  0.791679  0.618697  1
  S  S132  1  -0.001288  0.918175  0.619067  1
  S  S133  1  0.583333  0.041716  0.609054  1
  S  S134  1  0.666637  0.166837  0.608332  1
  S  S135  1  0.749945  0.291772  0.607897  1
  S  S136  1  0.833098  0.416712  0.608415  1
  S  S137  1  0.915976  0.541537  0.610793  1
  S  S138  1  -0.001006  0.665040  0.618835  1
  S  S139  1  0.749745  0.041960  0.609798  1
  S  S140  1  0.833350  0.166842  0.608730  1
  S  S141  1  0.916508  0.291735  0.608502  1
  S  S142  1  -0.000260  0.416366  0.609706  1
  S  S143  1  0.916778  0.042161  0.611055  1
  S  S144  1  -0.000040  0.166972  0.609355  1
