# generated using pymatgen
data_W48SeS95
_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   W48SeS95
_chemical_formula_sum   'W48 Se1 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
  W  W1  1  -0.000906  0.749583  0.498082  1
  W  W2  1  0.083333  0.875966  0.498035  1
  W  W3  1  -0.000040  0.499948  0.500294  1
  W  W4  1  0.083333  0.624871  0.499511  1
  W  W5  1  0.167572  0.749583  0.498082  1
  W  W6  1  0.250172  0.875138  0.499464  1
  W  W7  1  -0.000022  0.250109  0.500339  1
  W  W8  1  0.083333  0.375042  0.500369  1
  W  W9  1  0.166707  0.499948  0.500294  1
  W  W10  1  0.250233  0.624852  0.500062  1
  W  W11  1  0.333614  0.749949  0.500071  1
  W  W12  1  0.416772  0.875048  0.500344  1
  W  W13  1  -0.000068  0.000329  0.500057  1
  W  W14  1  0.083333  0.125227  0.500437  1
  W  W15  1  0.166689  0.250109  0.500339  1
  W  W16  1  0.250032  0.375019  0.500323  1
  W  W17  1  0.333414  0.499921  0.500435  1
  W  W18  1  0.416807  0.624922  0.500509  1
  W  W19  1  0.500091  0.750002  0.500690  1
  W  W20  1  0.583333  0.875043  0.500658  1
  W  W21  1  0.166734  0.000329  0.500057  1
  W  W22  1  0.250061  0.125198  0.500435  1
  W  W23  1  0.333354  0.250084  0.500159  1
  W  W24  1  0.416715  0.374967  0.500104  1
  W  W25  1  0.500034  0.499948  0.500309  1
  W  W26  1  0.583333  0.624953  0.500642  1
  W  W27  1  0.666576  0.750002  0.500690  1
  W  W28  1  0.749895  0.875048  0.500344  1
  W  W29  1  0.333380  0.000139  0.500275  1
  W  W30  1  0.416704  0.125093  0.500222  1
  W  W31  1  0.500005  0.250034  0.499881  1
  W  W32  1  0.583333  0.374979  0.499931  1
  W  W33  1  0.666633  0.499948  0.500309  1
  W  W34  1  0.749860  0.624922  0.500509  1
  W  W35  1  0.833053  0.749949  0.500071  1
  W  W36  1  0.916495  0.875138  0.499464  1
  W  W37  1  0.500016  0.000092  0.500360  1
  W  W38  1  0.583333  0.125071  0.500010  1
  W  W39  1  0.666662  0.250034  0.499881  1
  W  W40  1  0.749952  0.374967  0.500104  1
  W  W41  1  0.833252  0.499921  0.500435  1
  W  W42  1  0.916434  0.624852  0.500062  1
  W  W43  1  0.666651  0.000092  0.500360  1
  W  W44  1  0.749963  0.125092  0.500222  1
  W  W45  1  0.833312  0.250084  0.500159  1
  W  W46  1  0.916635  0.375019  0.500323  1
  W  W47  1  0.833287  0.000140  0.500275  1
  W  W48  1  0.916606  0.125198  0.500435  1
  Se  Se49  1  0.083333  0.791624  0.374633  1
  S  S50  1  0.167318  0.917529  0.388643  1
  S  S51  1  0.083333  0.541301  0.389433  1
  S  S52  1  0.167182  0.665727  0.388674  1
  S  S53  1  0.251173  0.791709  0.388626  1
  S  S54  1  0.333712  0.916832  0.389411  1
  S  S55  1  0.083333  0.291690  0.389686  1
  S  S56  1  0.166681  0.416567  0.389684  1
  S  S57  1  0.250198  0.541365  0.389659  1
  S  S58  1  0.333706  0.666456  0.389568  1
  S  S59  1  0.417087  0.791610  0.389718  1
  S  S60  1  0.500142  0.916650  0.389823  1
  S  S61  1  0.083333  0.042038  0.389577  1
  S  S62  1  0.166678  0.166755  0.389758  1
  S  S63  1  0.249978  0.291679  0.389578  1
  S  S64  1  0.333333  0.416622  0.389648  1
  S  S65  1  0.416735  0.541596  0.389780  1
  S  S66  1  0.500122  0.666606  0.389973  1
  S  S67  1  0.583333  0.791626  0.390056  1
  S  S68  1  0.666524  0.916650  0.389823  1
  S  S69  1  0.250171  0.041959  0.389660  1
  S  S70  1  0.333319  0.166692  0.389628  1
  S  S71  1  0.416614  0.291648  0.389320  1
  S  S72  1  0.499975  0.416663  0.389408  1
  S  S73  1  0.583333  0.541659  0.389770  1
  S  S74  1  0.666545  0.666606  0.389973  1
  S  S75  1  0.749579  0.791610  0.389718  1
  S  S76  1  0.832954  0.916832  0.389411  1
  S  S77  1  0.416738  0.041697  0.389658  1
  S  S78  1  0.499953  0.166601  0.389331  1
  S  S79  1  0.583333  0.291620  0.389180  1
  S  S80  1  0.666691  0.416663  0.389408  1
  S  S81  1  0.749931  0.541596  0.389780  1
  S  S82  1  0.832960  0.666456  0.389568  1
  S  S83  1  0.915494  0.791709  0.388626  1
  S  S84  1  -0.000651  0.917529  0.388644  1
  S  S85  1  0.583333  0.041587  0.389594  1
  S  S86  1  0.666714  0.166601  0.389331  1
  S  S87  1  0.750053  0.291648  0.389320  1
  S  S88  1  0.833334  0.416622  0.389648  1
  S  S89  1  0.916469  0.541365  0.389659  1
  S  S90  1  -0.000515  0.665727  0.388674  1
  S  S91  1  0.749929  0.041697  0.389658  1
  S  S92  1  0.833347  0.166692  0.389628  1
  S  S93  1  0.916689  0.291679  0.389578  1
  S  S94  1  -0.000014  0.416567  0.389684  1
  S  S95  1  0.916496  0.041959  0.389660  1
  S  S96  1  -0.000011  0.166755  0.389758  1
  S  S97  1  0.083333  0.791655  0.606302  1
  S  S98  1  0.166498  0.916523  0.609874  1
  S  S99  1  0.083333  0.541819  0.610713  1
  S  S100  1  0.166627  0.666834  0.609929  1
  S  S101  1  0.249777  0.791604  0.609899  1
  S  S102  1  0.333134  0.916581  0.610682  1
  S  S103  1  0.083333  0.291679  0.611002  1
  S  S104  1  0.166694  0.416630  0.611002  1
  S  S105  1  0.250012  0.541600  0.610960  1
  S  S106  1  0.333332  0.666626  0.610906  1
  S  S107  1  0.416603  0.791674  0.611062  1
  S  S108  1  0.499929  0.916735  0.611125  1
  S  S109  1  0.083333  0.041718  0.610893  1
  S  S110  1  0.166696  0.166784  0.611096  1
  S  S111  1  0.250080  0.291642  0.610936  1
  S  S112  1  0.333448  0.416500  0.610967  1
  S  S113  1  0.416756  0.541505  0.611104  1
  S  S114  1  0.500002  0.666557  0.611316  1
  S  S115  1  0.583333  0.791654  0.611414  1
  S  S116  1  0.666737  0.916735  0.611125  1
  S  S117  1  0.250026  0.041708  0.610958  1
  S  S118  1  0.333445  0.166779  0.610963  1
  S  S119  1  0.416782  0.291598  0.610703  1
  S  S120  1  0.500073  0.416477  0.610759  1
  S  S121  1  0.583333  0.541460  0.611071  1
  S  S122  1  0.666665  0.666557  0.611316  1
  S  S123  1  0.750063  0.791674  0.611062  1
  S  S124  1  0.833533  0.916581  0.610683  1
  S  S125  1  0.416669  0.041742  0.610952  1
  S  S126  1  0.500085  0.166741  0.610684  1
  S  S127  1  0.583333  0.291593  0.610516  1
  S  S128  1  0.666594  0.416477  0.610759  1
  S  S129  1  0.749911  0.541505  0.611104  1
  S  S130  1  0.833335  0.666626  0.610906  1
  S  S131  1  0.916889  0.791604  0.609899  1
  S  S132  1  0.000169  0.916523  0.609874  1
  S  S133  1  0.583333  0.041796  0.610881  1
  S  S134  1  0.666581  0.166741  0.610684  1
  S  S135  1  0.749884  0.291598  0.610703  1
  S  S136  1  0.833219  0.416500  0.610967  1
  S  S137  1  0.916655  0.541600  0.610960  1
  S  S138  1  0.000039  0.666834  0.609929  1
  S  S139  1  0.749998  0.041742  0.610952  1
  S  S140  1  0.833222  0.166779  0.610963  1
  S  S141  1  0.916586  0.291642  0.610936  1
  S  S142  1  -0.000027  0.416630  0.611002  1
  S  S143  1  0.916641  0.041708  0.610958  1
  S  S144  1  -0.000030  0.166784  0.611096  1
