# generated using pymatgen
data_NbW48S95
_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   NbW48S95
_chemical_formula_sum   'Nb1 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
  Nb  Nb1  1  0.083204  0.803028  0.378823  1
  W  W2  1  0.003757  0.751283  0.514017  1
  W  W3  1  0.083336  0.874764  0.521112  1
  W  W4  1  0.000073  0.500075  0.500640  1
  W  W5  1  0.083334  0.625434  0.507363  1
  W  W6  1  0.162876  0.751306  0.513954  1
  W  W7  1  0.249994  0.874584  0.507318  1
  W  W8  1  0.000228  0.249889  0.497134  1
  W  W9  1  0.083334  0.375294  0.497955  1
  W  W10  1  0.166591  0.500080  0.500635  1
  W  W11  1  0.249253  0.625774  0.502909  1
  W  W12  1  0.331710  0.750216  0.501892  1
  W  W13  1  0.416307  0.874416  0.500221  1
  W  W14  1  0.000833  0.999058  0.504216  1
  W  W15  1  0.083336  0.124756  0.499471  1
  W  W16  1  0.166441  0.249891  0.497133  1
  W  W17  1  0.250005  0.375032  0.497152  1
  W  W18  1  0.333108  0.500555  0.498179  1
  W  W19  1  0.416105  0.625167  0.498829  1
  W  W20  1  0.499668  0.749702  0.498491  1
  W  W21  1  0.583337  0.874623  0.498514  1
  W  W22  1  0.165837  0.999056  0.504203  1
  W  W23  1  0.249783  0.124584  0.498364  1
  W  W24  1  0.333197  0.249978  0.496176  1
  W  W25  1  0.416400  0.375018  0.495948  1
  W  W26  1  0.499997  0.500124  0.496851  1
  W  W27  1  0.583338  0.625197  0.497651  1
  W  W28  1  0.667001  0.749702  0.498487  1
  W  W29  1  0.750366  0.874415  0.500211  1
  W  W30  1  0.333038  0.999785  0.500543  1
  W  W31  1  0.416334  0.124574  0.497125  1
  W  W32  1  0.500026  0.249716  0.495485  1
  W  W33  1  0.583338  0.375204  0.495534  1
  W  W34  1  0.666674  0.500124  0.496850  1
  W  W35  1  0.750568  0.625164  0.498823  1
  W  W36  1  0.834956  0.750210  0.501897  1
  W  W37  1  0.916673  0.874588  0.507330  1
  W  W38  1  0.499957  0.999390  0.498282  1
  W  W39  1  0.583333  0.124712  0.496609  1
  W  W40  1  0.666645  0.249714  0.495483  1
  W  W41  1  0.750268  0.375013  0.495955  1
  W  W42  1  0.833560  0.500548  0.498180  1
  W  W43  1  0.917411  0.625771  0.502912  1
  W  W44  1  0.666714  0.999390  0.498278  1
  W  W45  1  0.750332  0.124572  0.497120  1
  W  W46  1  0.833475  0.249975  0.496176  1
  W  W47  1  0.916663  0.375030  0.497154  1
  W  W48  1  0.833637  0.999785  0.500539  1
  W  W49  1  0.916887  0.124584  0.498372  1
  S  S50  1  0.163672  0.911304  0.397436  1
  S  S51  1  0.083329  0.543874  0.392457  1
  S  S52  1  0.163071  0.670494  0.396652  1
  S  S53  1  0.242271  0.792530  0.394635  1
  S  S54  1  0.331237  0.915553  0.392039  1
  S  S55  1  0.083334  0.292034  0.386576  1
  S  S56  1  0.166424  0.417758  0.387729  1
  S  S57  1  0.248642  0.543453  0.389884  1
  S  S58  1  0.331226  0.667535  0.390417  1
  S  S59  1  0.414515  0.791271  0.389372  1
  S  S60  1  0.499211  0.915718  0.388166  1
  S  S61  1  0.083333  0.039811  0.391789  1
  S  S62  1  0.166302  0.165754  0.387486  1
  S  S63  1  0.249478  0.291705  0.386031  1
  S  S64  1  0.332714  0.417575  0.386422  1
  S  S65  1  0.415998  0.542378  0.387173  1
  S  S66  1  0.499242  0.666768  0.387477  1
  S  S67  1  0.583332  0.791355  0.387752  1
  S  S68  1  0.667462  0.915720  0.388158  1
  S  S69  1  0.248172  0.039583  0.390413  1
  S  S70  1  0.332645  0.165840  0.386491  1
  S  S71  1  0.416383  0.291564  0.385145  1
  S  S72  1  0.499669  0.417105  0.385434  1
  S  S73  1  0.583335  0.542213  0.386406  1
  S  S74  1  0.667432  0.666766  0.387470  1
  S  S75  1  0.752154  0.791265  0.389364  1
  S  S76  1  0.835440  0.915553  0.392030  1
  S  S77  1  0.415803  0.040420  0.387849  1
  S  S78  1  0.499636  0.165768  0.385712  1
  S  S79  1  0.583336  0.291619  0.384873  1
  S  S80  1  0.667006  0.417107  0.385435  1
  S  S81  1  0.750674  0.542374  0.387169  1
  S  S82  1  0.835447  0.667532  0.390418  1
  S  S83  1  0.924401  0.792528  0.394638  1
  S  S84  1  0.002989  0.911311  0.397429  1
  S  S85  1  0.583334  0.040654  0.387071  1
  S  S86  1  0.667028  0.165765  0.385711  1
  S  S87  1  0.750289  0.291561  0.385146  1
  S  S88  1  0.833951  0.417569  0.386422  1
  S  S89  1  0.918024  0.543450  0.389891  1
  S  S90  1  0.003591  0.670497  0.396672  1
  S  S91  1  0.750869  0.040419  0.387846  1
  S  S92  1  0.834025  0.165837  0.386491  1
  S  S93  1  0.917194  0.291704  0.386030  1
  S  S94  1  0.000242  0.417756  0.387729  1
  S  S95  1  0.918505  0.039587  0.390416  1
  S  S96  1  0.000366  0.165753  0.387489  1
  S  S97  1  0.083333  0.791529  0.631490  1
  S  S98  1  0.171167  0.918900  0.621844  1
  S  S99  1  0.083334  0.539671  0.613448  1
  S  S100  1  0.167305  0.664566  0.619079  1
  S  S101  1  0.251902  0.791945  0.618138  1
  S  S102  1  0.335639  0.917432  0.613113  1
  S  S103  1  0.083335  0.291594  0.607996  1
  S  S104  1  0.167086  0.415742  0.609286  1
  S  S105  1  0.250621  0.541054  0.611149  1
  S  S106  1  0.334027  0.666659  0.611702  1
  S  S107  1  0.417054  0.790966  0.610702  1
  S  S108  1  0.500450  0.916369  0.609687  1
  S  S109  1  0.083341  0.042893  0.613476  1
  S  S110  1  0.166955  0.167139  0.608969  1
  S  S111  1  0.250161  0.291474  0.607344  1
  S  S112  1  0.333634  0.416456  0.607586  1
  S  S113  1  0.417056  0.541404  0.608641  1
  S  S114  1  0.500109  0.666365  0.609018  1
  S  S115  1  0.583337  0.791251  0.609079  1
  S  S116  1  0.666229  0.916368  0.609682  1
  S  S117  1  0.250357  0.042613  0.611495  1
  S  S118  1  0.333521  0.167035  0.607747  1
  S  S119  1  0.416891  0.291547  0.606300  1
  S  S120  1  0.500000  0.416361  0.606608  1
  S  S121  1  0.583336  0.541545  0.607765  1
  S  S122  1  0.666569  0.666366  0.609011  1
  S  S123  1  0.749607  0.790968  0.610700  1
  S  S124  1  0.831027  0.917435  0.613107  1
  S  S125  1  0.417334  0.042034  0.609295  1
  S  S126  1  0.500003  0.166762  0.606895  1
  S  S127  1  0.583337  0.291641  0.605839  1
  S  S128  1  0.666674  0.416362  0.606608  1
  S  S129  1  0.749614  0.541404  0.608639  1
  S  S130  1  0.832638  0.666654  0.611710  1
  S  S131  1  0.914736  0.791954  0.618163  1
  S  S132  1  0.995504  0.918902  0.621851  1
  S  S133  1  0.583336  0.041765  0.608292  1
  S  S134  1  0.666662  0.166761  0.606894  1
  S  S135  1  0.749780  0.291539  0.606303  1
  S  S136  1  0.833034  0.416450  0.607591  1
  S  S137  1  0.916042  0.541047  0.611155  1
  S  S138  1  0.999355  0.664539  0.619109  1
  S  S139  1  0.749339  0.042031  0.609289  1
  S  S140  1  0.833144  0.167033  0.607749  1
  S  S141  1  0.916509  0.291472  0.607345  1
  S  S142  1  0.999581  0.415740  0.609290  1
  S  S143  1  0.916309  0.042615  0.611505  1
  S  S144  1  0.999718  0.167139  0.608972  1
