# 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  -0.002303  0.748868  0.490860  1
  W  W2  1  0.083333  0.877417  0.490760  1
  W  W3  1  -0.000131  0.500187  0.499954  1
  W  W4  1  0.083333  0.625233  0.495765  1
  W  W5  1  0.168970  0.748868  0.490859  1
  W  W6  1  0.249792  0.874953  0.495934  1
  W  W7  1  -0.000035  0.250233  0.502035  1
  W  W8  1  0.083333  0.375185  0.501551  1
  W  W9  1  0.166797  0.500188  0.499953  1
  W  W10  1  0.250659  0.624661  0.498101  1
  W  W11  1  0.333977  0.749691  0.498333  1
  W  W12  1  0.416526  0.874884  0.500378  1
  W  W13  1  -0.000036  0.000787  0.497950  1
  W  W14  1  0.083333  0.125396  0.500559  1
  W  W15  1  0.166702  0.250233  0.502034  1
  W  W16  1  0.250093  0.375119  0.502054  1
  W  W17  1  0.333527  0.499875  0.501486  1
  W  W18  1  0.416905  0.624829  0.501101  1
  W  W19  1  0.500088  0.749893  0.501705  1
  W  W20  1  0.583333  0.874929  0.501898  1
  W  W21  1  0.166703  0.000787  0.497949  1
  W  W22  1  0.250036  0.125328  0.501288  1
  W  W23  1  0.333362  0.250105  0.502609  1
  W  W24  1  0.416738  0.374939  0.502792  1
  W  W25  1  0.500080  0.499862  0.502623  1
  W  W26  1  0.583333  0.624825  0.502396  1
  W  W27  1  0.666579  0.749893  0.501705  1
  W  W28  1  0.750141  0.874884  0.500378  1
  W  W29  1  0.333088  0.000111  0.500135  1
  W  W30  1  0.416577  0.125100  0.502181  1
  W  W31  1  0.500048  0.249997  0.502915  1
  W  W32  1  0.583333  0.374836  0.503019  1
  W  W33  1  0.666587  0.499862  0.502623  1
  W  W34  1  0.749762  0.624829  0.501102  1
  W  W35  1  0.832690  0.749691  0.498334  1
  W  W36  1  0.916874  0.874953  0.495933  1
  W  W37  1  0.499908  0.000029  0.501847  1
  W  W38  1  0.583333  0.125060  0.502598  1
  W  W39  1  0.666619  0.249997  0.502915  1
  W  W40  1  0.749928  0.374939  0.502793  1
  W  W41  1  0.833140  0.499875  0.501487  1
  W  W42  1  0.916008  0.624661  0.498102  1
  W  W43  1  0.666758  0.000029  0.501847  1
  W  W44  1  0.750090  0.125099  0.502182  1
  W  W45  1  0.833304  0.250104  0.502609  1
  W  W46  1  0.916574  0.375119  0.502055  1
  W  W47  1  0.833579  0.000111  0.500135  1
  W  W48  1  0.916630  0.125328  0.501289  1
  S  S49  1  0.168913  0.919639  0.384203  1
  S  S50  1  0.083333  0.540475  0.388000  1
  S  S51  1  0.168587  0.663562  0.384215  1
  S  S52  1  0.254096  0.791779  0.384320  1
  S  S53  1  0.334510  0.917245  0.388245  1
  S  S54  1  0.083333  0.291681  0.391275  1
  S  S55  1  0.166913  0.416201  0.390673  1
  S  S56  1  0.250936  0.540522  0.389180  1
  S  S57  1  0.334935  0.665888  0.388290  1
  S  S58  1  0.418112  0.791581  0.389494  1
  S  S59  1  0.500348  0.916780  0.391016  1
  S  S60  1  0.083333  0.043226  0.387958  1
  S  S61  1  0.166896  0.167333  0.390647  1
  S  S62  1  0.250266  0.291683  0.391609  1
  S  S63  1  0.333792  0.416221  0.391455  1
  S  S64  1  0.417287  0.541131  0.391123  1
  S  S65  1  0.500563  0.666391  0.391169  1
  S  S66  1  0.583333  0.791553  0.391295  1
  S  S67  1  0.666318  0.916780  0.391015  1
  S  S68  1  0.250751  0.042912  0.389118  1
  S  S69  1  0.333644  0.167129  0.391342  1
  S  S70  1  0.416865  0.291598  0.392075  1
  S  S71  1  0.500178  0.416356  0.392152  1
  S  S72  1  0.583334  0.541338  0.391920  1
  S  S73  1  0.666104  0.666391  0.391169  1
  S  S74  1  0.748555  0.791581  0.389494  1
  S  S75  1  0.832157  0.917245  0.388245  1
  S  S76  1  0.417006  0.042083  0.390921  1
  S  S77  1  0.500103  0.166833  0.391929  1
  S  S78  1  0.583334  0.291561  0.392135  1
  S  S79  1  0.666489  0.416356  0.392152  1
  S  S80  1  0.749379  0.541131  0.391124  1
  S  S81  1  0.831732  0.665888  0.388290  1
  S  S82  1  0.912570  0.791778  0.384320  1
  S  S83  1  -0.002246  0.919640  0.384203  1
  S  S84  1  0.583333  0.041911  0.391640  1
  S  S85  1  0.666564  0.166833  0.391929  1
  S  S86  1  0.749801  0.291598  0.392076  1
  S  S87  1  0.832875  0.416221  0.391457  1
  S  S88  1  0.915731  0.540522  0.389180  1
  S  S89  1  -0.001920  0.663562  0.384216  1
  S  S90  1  0.749661  0.042083  0.390921  1
  S  S91  1  0.833023  0.167128  0.391343  1
  S  S92  1  0.916400  0.291683  0.391611  1
  S  S93  1  -0.000247  0.416200  0.390673  1
  S  S94  1  0.915916  0.042912  0.389119  1
  S  S95  1  -0.000230  0.167332  0.390648  1
  S  S96  1  0.083333  0.791701  0.595650  1
  S  S97  1  0.165147  0.915765  0.605698  1
  S  S98  1  0.083333  0.543253  0.609111  1
  S  S99  1  0.166396  0.668239  0.605746  1
  S  S100  1  0.248185  0.791043  0.605876  1
  S  S101  1  0.331610  0.915913  0.609403  1
  S  S102  1  0.083334  0.291937  0.612574  1
  S  S103  1  0.166515  0.417434  0.611789  1
  S  S104  1  0.249687  0.542412  0.610704  1
  S  S105  1  0.332598  0.666935  0.610148  1
  S  S106  1  0.415666  0.791455  0.611071  1
  S  S107  1  0.499332  0.916345  0.611935  1
  S  S108  1  0.083334  0.041134  0.609718  1
  S  S109  1  0.166447  0.166464  0.612042  1
  S  S110  1  0.249858  0.291814  0.612997  1
  S  S111  1  0.333187  0.416892  0.612896  1
  S  S112  1  0.416371  0.541841  0.612478  1
  S  S113  1  0.499634  0.666601  0.612517  1
  S  S114  1  0.583333  0.791519  0.612552  1
  S  S115  1  0.667334  0.916345  0.611935  1
  S  S116  1  0.249264  0.041175  0.610662  1
  S  S117  1  0.333013  0.166452  0.612850  1
  S  S118  1  0.416599  0.291558  0.613563  1
  S  S119  1  0.499961  0.416576  0.613558  1
  S  S120  1  0.583333  0.541603  0.613293  1
  S  S121  1  0.667033  0.666601  0.612517  1
  S  S122  1  0.751000  0.791456  0.611071  1
  S  S123  1  0.835057  0.915912  0.609403  1
  S  S124  1  0.415899  0.041219  0.611976  1
  S  S125  1  0.499805  0.166434  0.613297  1
  S  S126  1  0.583333  0.291462  0.613805  1
  S  S127  1  0.666706  0.416576  0.613558  1
  S  S128  1  0.750295  0.541841  0.612479  1
  S  S129  1  0.834068  0.666935  0.610149  1
  S  S130  1  0.918482  0.791043  0.605877  1
  S  S131  1  0.001519  0.915765  0.605698  1
  S  S132  1  0.583333  0.041365  0.612675  1
  S  S133  1  0.666862  0.166434  0.613298  1
  S  S134  1  0.750067  0.291558  0.613563  1
  S  S135  1  0.833480  0.416892  0.612897  1
  S  S136  1  0.916980  0.542412  0.610705  1
  S  S137  1  0.000271  0.668239  0.605747  1
  S  S138  1  0.750767  0.041219  0.611976  1
  S  S139  1  0.833653  0.166452  0.612851  1
  S  S140  1  0.916809  0.291814  0.612997  1
  S  S141  1  0.000152  0.417434  0.611789  1
  S  S142  1  0.917403  0.041175  0.610663  1
  S  S143  1  0.000220  0.166464  0.612042  1
  I  I144  1  0.083333  0.791665  0.346508  1
