# 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  0.083413  0.806677  0.377570  1
  W  W2  1  0.004376  0.751167  0.513421  1
  W  W3  1  0.083307  0.875130  0.522602  1
  W  W4  1  0.999864  0.500186  0.500680  1
  W  W5  1  0.083335  0.625986  0.507202  1
  W  W6  1  0.162286  0.751129  0.513430  1
  W  W7  1  0.249738  0.874571  0.507243  1
  W  W8  1  0.000063  0.250023  0.497609  1
  W  W9  1  0.083342  0.375187  0.498289  1
  W  W10  1  0.166812  0.500180  0.500675  1
  W  W11  1  0.249050  0.625845  0.502739  1
  W  W12  1  0.331723  0.750174  0.501460  1
  W  W13  1  0.416131  0.874303  0.500045  1
  W  W14  1  0.001055  0.999128  0.504721  1
  W  W15  1  0.083339  0.124350  0.499983  1
  W  W16  1  0.166617  0.250030  0.497614  1
  W  W17  1  0.249684  0.375177  0.497380  1
  W  W18  1  0.333163  0.500547  0.498036  1
  W  W19  1  0.416209  0.625197  0.498441  1
  W  W20  1  0.499452  0.749794  0.498137  1
  W  W21  1  0.583315  0.874379  0.498290  1
  W  W22  1  0.165594  0.999128  0.504690  1
  W  W23  1  0.249533  0.124668  0.498693  1
  W  W24  1  0.333195  0.249628  0.496477  1
  W  W25  1  0.416653  0.375081  0.495972  1
  W  W26  1  0.499719  0.500207  0.496416  1
  W  W27  1  0.583340  0.625145  0.497157  1
  W  W28  1  0.667201  0.749793  0.498191  1
  W  W29  1  0.750499  0.874299  0.500138  1
  W  W30  1  0.332986  0.999400  0.500612  1
  W  W31  1  0.416415  0.124543  0.497180  1
  W  W32  1  0.499683  0.249754  0.495601  1
  W  W33  1  0.583348  0.374966  0.495444  1
  W  W34  1  0.666970  0.500212  0.496439  1
  W  W35  1  0.750468  0.625195  0.498476  1
  W  W36  1  0.834918  0.750177  0.501545  1
  W  W37  1  0.916887  0.874577  0.507348  1
  W  W38  1  0.499694  0.999385  0.498175  1
  W  W39  1  0.583333  0.124289  0.496531  1
  W  W40  1  0.666994  0.249756  0.495611  1
  W  W41  1  0.750036  0.375087  0.496003  1
  W  W42  1  0.833529  0.500552  0.498061  1
  W  W43  1  0.917637  0.625859  0.502749  1
  W  W44  1  0.666957  0.999382  0.498207  1
  W  W45  1  0.750249  0.124542  0.497218  1
  W  W46  1  0.833483  0.249630  0.496507  1
  W  W47  1  0.917005  0.375177  0.497392  1
  W  W48  1  0.833658  0.999408  0.500688  1
  W  W49  1  0.917135  0.124673  0.498728  1
  S  S50  1  0.163444  0.911337  0.397467  1
  S  S51  1  0.083334  0.544047  0.392637  1
  S  S52  1  0.163125  0.670454  0.396270  1
  S  S53  1  0.241806  0.792510  0.394218  1
  S  S54  1  0.331003  0.915360  0.391779  1
  S  S55  1  0.083340  0.291880  0.387035  1
  S  S56  1  0.166201  0.417824  0.387878  1
  S  S57  1  0.248677  0.543492  0.389754  1
  S  S58  1  0.331114  0.667479  0.390126  1
  S  S59  1  0.414253  0.791355  0.388898  1
  S  S60  1  0.499173  0.915672  0.388057  1
  S  S61  1  0.083317  0.039679  0.391918  1
  S  S62  1  0.166051  0.165798  0.388000  1
  S  S63  1  0.249562  0.291712  0.386456  1
  S  S64  1  0.332640  0.417379  0.386612  1
  S  S65  1  0.415758  0.542467  0.386759  1
  S  S66  1  0.499292  0.666900  0.387082  1
  S  S67  1  0.583341  0.791235  0.387438  1
  S  S68  1  0.667488  0.915660  0.388103  1
  S  S69  1  0.248036  0.039531  0.390820  1
  S  S70  1  0.332483  0.165582  0.386674  1
  S  S71  1  0.416096  0.291535  0.385355  1
  S  S72  1  0.499790  0.417032  0.385304  1
  S  S73  1  0.583350  0.542064  0.386079  1
  S  S74  1  0.667396  0.666909  0.387116  1
  S  S75  1  0.752399  0.791358  0.388976  1
  S  S76  1  0.835624  0.915360  0.391880  1
  S  S77  1  0.415476  0.040373  0.387816  1
  S  S78  1  0.499706  0.165748  0.385842  1
  S  S79  1  0.583344  0.291281  0.385081  1
  S  S80  1  0.666916  0.417043  0.385326  1
  S  S81  1  0.750934  0.542468  0.386787  1
  S  S82  1  0.835555  0.667494  0.390175  1
  S  S83  1  0.924773  0.792530  0.394315  1
  S  S84  1  0.003143  0.911326  0.397542  1
  S  S85  1  0.583339  0.040330  0.386943  1
  S  S86  1  0.666973  0.165746  0.385856  1
  S  S87  1  0.750589  0.291543  0.385383  1
  S  S88  1  0.834047  0.417384  0.386641  1
  S  S89  1  0.918002  0.543507  0.389764  1
  S  S90  1  0.003558  0.670493  0.396264  1
  S  S91  1  0.751188  0.040370  0.387861  1
  S  S92  1  0.834181  0.165582  0.386713  1
  S  S93  1  0.917110  0.291709  0.386467  1
  S  S94  1  0.000480  0.417827  0.387884  1
  S  S95  1  0.918603  0.039531  0.390868  1
  S  S96  1  0.000616  0.165785  0.388006  1
  S  S97  1  0.083335  0.791385  0.631663  1
  S  S98  1  0.171457  0.918968  0.622603  1
  S  S99  1  0.083338  0.539979  0.613183  1
  S  S100  1  0.167459  0.664921  0.619101  1
  S  S101  1  0.251469  0.791626  0.617653  1
  S  S102  1  0.335525  0.917082  0.613237  1
  S  S103  1  0.083338  0.291529  0.608442  1
  S  S104  1  0.166950  0.415989  0.609568  1
  S  S105  1  0.250800  0.541198  0.611120  1
  S  S106  1  0.334068  0.666645  0.611360  1
  S  S107  1  0.416785  0.790912  0.610556  1
  S  S108  1  0.500434  0.916249  0.609424  1
  S  S109  1  0.083340  0.042721  0.614421  1
  S  S110  1  0.166823  0.167147  0.609396  1
  S  S111  1  0.250364  0.291590  0.607646  1
  S  S112  1  0.333681  0.416453  0.607480  1
  S  S113  1  0.417015  0.541569  0.608390  1
  S  S114  1  0.500224  0.666451  0.608582  1
  S  S115  1  0.583306  0.791051  0.608813  1
  S  S116  1  0.666165  0.916247  0.609464  1
  S  S117  1  0.250447  0.042529  0.611705  1
  S  S118  1  0.333536  0.166734  0.608028  1
  S  S119  1  0.416727  0.291633  0.606452  1
  S  S120  1  0.500200  0.416549  0.606395  1
  S  S121  1  0.583333  0.541452  0.607106  1
  S  S122  1  0.666440  0.666436  0.608616  1
  S  S123  1  0.749845  0.790908  0.610649  1
  S  S124  1  0.831093  0.917096  0.613338  1
  S  S125  1  0.417138  0.041911  0.609318  1
  S  S126  1  0.500162  0.166655  0.606797  1
  S  S127  1  0.583338  0.291453  0.605783  1
  S  S128  1  0.666485  0.416556  0.606419  1
  S  S129  1  0.749673  0.541566  0.608420  1
  S  S130  1  0.832615  0.666624  0.611404  1
  S  S131  1  0.915199  0.791617  0.617724  1
  S  S132  1  0.995197  0.918988  0.622665  1
  S  S133  1  0.583320  0.041419  0.608189  1
  S  S134  1  0.666493  0.166659  0.606812  1
  S  S135  1  0.749946  0.291634  0.606478  1
  S  S136  1  0.833018  0.416454  0.607507  1
  S  S137  1  0.915892  0.541213  0.611135  1
  S  S138  1  0.999223  0.664956  0.619091  1
  S  S139  1  0.749499  0.041916  0.609372  1
  S  S140  1  0.833130  0.166739  0.608068  1
  S  S141  1  0.916329  0.291587  0.607655  1
  S  S142  1  0.999741  0.415991  0.609573  1
  S  S143  1  0.916216  0.042545  0.611751  1
  S  S144  1  0.999871  0.167147  0.609406  1
