# generated using pymatgen
data_W48S95I
_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   W48S95I
_chemical_formula_sum   'W48 S95 I1'
_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  -0.002347  0.748823  0.490744  1
  W  W2  1  0.083333  0.877419  0.490575  1
  W  W3  1  -0.000121  0.500124  0.499805  1
  W  W4  1  0.083333  0.625183  0.495529  1
  W  W5  1  0.169014  0.748823  0.490744  1
  W  W6  1  0.249840  0.874925  0.495877  1
  W  W7  1  0.000003  0.250193  0.502055  1
  W  W8  1  0.083333  0.375132  0.501620  1
  W  W9  1  0.166788  0.500124  0.499805  1
  W  W10  1  0.250672  0.624617  0.497964  1
  W  W11  1  0.334032  0.749703  0.498317  1
  W  W12  1  0.416584  0.874867  0.500306  1
  W  W13  1  -0.000085  0.000762  0.497711  1
  W  W14  1  0.083333  0.125379  0.500479  1
  W  W15  1  0.166663  0.250193  0.502055  1
  W  W16  1  0.250076  0.375096  0.502101  1
  W  W17  1  0.333520  0.499885  0.501484  1
  W  W18  1  0.416926  0.624857  0.501028  1
  W  W19  1  0.500115  0.749903  0.501673  1
  W  W20  1  0.583333  0.874884  0.501879  1
  W  W21  1  0.166751  0.000762  0.497711  1
  W  W22  1  0.250043  0.125285  0.501296  1
  W  W23  1  0.333345  0.250087  0.502714  1
  W  W24  1  0.416737  0.374967  0.503005  1
  W  W25  1  0.500079  0.499931  0.502664  1
  W  W26  1  0.583333  0.624881  0.502284  1
  W  W27  1  0.666552  0.749903  0.501673  1
  W  W28  1  0.750082  0.874867  0.500306  1
  W  W29  1  0.333150  0.000074  0.500054  1
  W  W30  1  0.416585  0.125059  0.502299  1
  W  W31  1  0.500032  0.249989  0.503321  1
  W  W32  1  0.583333  0.374902  0.503427  1
  W  W33  1  0.666588  0.499931  0.502664  1
  W  W34  1  0.749741  0.624857  0.501028  1
  W  W35  1  0.832635  0.749703  0.498317  1
  W  W36  1  0.916826  0.874925  0.495877  1
  W  W37  1  0.499941  -0.000013  0.501780  1
  W  W38  1  0.583333  0.124996  0.502718  1
  W  W39  1  0.666635  0.249989  0.503321  1
  W  W40  1  0.749930  0.374967  0.503005  1
  W  W41  1  0.833147  0.499885  0.501484  1
  W  W42  1  0.915995  0.624617  0.497964  1
  W  W43  1  0.666725  -0.000013  0.501780  1
  W  W44  1  0.750082  0.125059  0.502299  1
  W  W45  1  0.833322  0.250087  0.502714  1
  W  W46  1  0.916591  0.375096  0.502101  1
  W  W47  1  0.833516  0.000074  0.500054  1
  W  W48  1  0.916623  0.125285  0.501297  1
  S  S49  1  0.169001  0.919604  0.384024  1
  S  S50  1  0.083333  0.540394  0.387722  1
  S  S51  1  0.168635  0.663530  0.384016  1
  S  S52  1  0.254175  0.791788  0.384281  1
  S  S53  1  0.334614  0.917239  0.388116  1
  S  S54  1  0.083333  0.291674  0.391251  1
  S  S55  1  0.166892  0.416103  0.390589  1
  S  S56  1  0.250962  0.540459  0.388995  1
  S  S57  1  0.334964  0.665937  0.388167  1
  S  S58  1  0.418185  0.791599  0.389372  1
  S  S59  1  0.500422  0.916772  0.390850  1
  S  S60  1  0.083333  0.043246  0.387717  1
  S  S61  1  0.166929  0.167351  0.390581  1
  S  S62  1  0.250268  0.291680  0.391640  1
  S  S63  1  0.333807  0.416216  0.391528  1
  S  S64  1  0.417289  0.541163  0.391032  1
  S  S65  1  0.500566  0.666466  0.390989  1
  S  S66  1  0.583333  0.791570  0.391156  1
  S  S67  1  0.666245  0.916771  0.390850  1
  S  S68  1  0.250872  0.042962  0.388932  1
  S  S69  1  0.333690  0.167137  0.391411  1
  S  S70  1  0.416937  0.291633  0.392354  1
  S  S71  1  0.500209  0.416368  0.392381  1
  S  S72  1  0.583333  0.541393  0.391819  1
  S  S73  1  0.666101  0.666466  0.390989  1
  S  S74  1  0.748482  0.791599  0.389372  1
  S  S75  1  0.832053  0.917239  0.388116  1
  S  S76  1  0.417090  0.042121  0.390830  1
  S  S77  1  0.500111  0.166912  0.392151  1
  S  S78  1  0.583334  0.291608  0.392686  1
  S  S79  1  0.666458  0.416368  0.392381  1
  S  S80  1  0.749378  0.541163  0.391032  1
  S  S81  1  0.831703  0.665937  0.388167  1
  S  S82  1  0.912492  0.791788  0.384281  1
  S  S83  1  -0.002334  0.919604  0.384024  1
  S  S84  1  0.583333  0.041937  0.391522  1
  S  S85  1  0.666555  0.166912  0.392151  1
  S  S86  1  0.749730  0.291633  0.392354  1
  S  S87  1  0.832860  0.416216  0.391528  1
  S  S88  1  0.915705  0.540459  0.388995  1
  S  S89  1  -0.001968  0.663530  0.384016  1
  S  S90  1  0.749576  0.042121  0.390830  1
  S  S91  1  0.832976  0.167137  0.391411  1
  S  S92  1  0.916398  0.291680  0.391640  1
  S  S93  1  -0.000225  0.416103  0.390589  1
  S  S94  1  0.915794  0.042962  0.388932  1
  S  S95  1  -0.000263  0.167351  0.390581  1
  S  S96  1  0.083333  0.791715  0.595511  1
  S  S97  1  0.165127  0.915785  0.605536  1
  S  S98  1  0.083333  0.543227  0.608987  1
  S  S99  1  0.166373  0.668208  0.605584  1
  S  S100  1  0.248170  0.791019  0.605872  1
  S  S101  1  0.331698  0.915918  0.609431  1
  S  S102  1  0.083333  0.291912  0.612719  1
  S  S103  1  0.166501  0.417451  0.611861  1
  S  S104  1  0.249603  0.542408  0.610653  1
  S  S105  1  0.332603  0.666924  0.610147  1
  S  S106  1  0.415730  0.791507  0.611133  1
  S  S107  1  0.499380  0.916343  0.612000  1
  S  S108  1  0.083333  0.041090  0.609554  1
  S  S109  1  0.166426  0.166428  0.612103  1
  S  S110  1  0.249788  0.291815  0.613078  1
  S  S111  1  0.333107  0.416970  0.613016  1
  S  S112  1  0.416350  0.541932  0.612530  1
  S  S113  1  0.499657  0.666648  0.612551  1
  S  S114  1  0.583333  0.791512  0.612678  1
  S  S115  1  0.667286  0.916343  0.612000  1
  S  S116  1  0.249291  0.041104  0.610595  1
  S  S117  1  0.332984  0.166424  0.612957  1
  S  S118  1  0.416492  0.291608  0.613826  1
  S  S119  1  0.499896  0.416757  0.613806  1
  S  S120  1  0.583333  0.541742  0.613326  1
  S  S121  1  0.667010  0.666648  0.612551  1
  S  S122  1  0.750937  0.791507  0.611133  1
  S  S123  1  0.834968  0.915918  0.609431  1
  S  S124  1  0.415952  0.041149  0.612032  1
  S  S125  1  0.499816  0.166326  0.613518  1
  S  S126  1  0.583333  0.291528  0.614208  1
  S  S127  1  0.666771  0.416757  0.613806  1
  S  S128  1  0.750317  0.541932  0.612530  1
  S  S129  1  0.834064  0.666924  0.610147  1
  S  S130  1  0.918497  0.791019  0.605872  1
  S  S131  1  0.001539  0.915785  0.605536  1
  S  S132  1  0.583333  0.041286  0.612747  1
  S  S133  1  0.666850  0.166326  0.613518  1
  S  S134  1  0.750175  0.291608  0.613826  1
  S  S135  1  0.833560  0.416970  0.613016  1
  S  S136  1  0.917064  0.542408  0.610653  1
  S  S137  1  0.000294  0.668208  0.605584  1
  S  S138  1  0.750714  0.041149  0.612032  1
  S  S139  1  0.833682  0.166424  0.612957  1
  S  S140  1  0.916878  0.291815  0.613078  1
  S  S141  1  0.000166  0.417451  0.611861  1
  S  S142  1  0.917376  0.041104  0.610595  1
  S  S143  1  0.000240  0.166428  0.612103  1
  I  I144  1  0.083333  0.791618  0.346557  1
