# 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  -0.002338  0.748828  0.492350  1
  W  W2  1  0.083333  0.877390  0.492195  1
  W  W3  1  -0.000165  0.499996  0.499951  1
  W  W4  1  0.083333  0.625105  0.496255  1
  W  W5  1  0.169005  0.748828  0.492350  1
  W  W6  1  0.249902  0.874954  0.496613  1
  W  W7  1  -0.000033  0.250312  0.501643  1
  W  W8  1  0.083333  0.375184  0.501368  1
  W  W9  1  0.166831  0.499996  0.499951  1
  W  W10  1  0.250808  0.624421  0.498503  1
  W  W11  1  0.334265  0.749656  0.498859  1
  W  W12  1  0.416771  0.874868  0.500411  1
  W  W13  1  -0.000186  0.000954  0.498247  1
  W  W14  1  0.083333  0.125554  0.500445  1
  W  W15  1  0.166700  0.250312  0.501643  1
  W  W16  1  0.250087  0.375097  0.501701  1
  W  W17  1  0.333645  0.499778  0.501263  1
  W  W18  1  0.417054  0.624724  0.500970  1
  W  W19  1  0.500236  0.749804  0.501515  1
  W  W20  1  0.583333  0.874892  0.501622  1
  W  W21  1  0.166853  0.000954  0.498246  1
  W  W22  1  0.250092  0.125404  0.501062  1
  W  W23  1  0.333400  0.250148  0.502157  1
  W  W24  1  0.416799  0.374924  0.502434  1
  W  W25  1  0.500127  0.499805  0.502133  1
  W  W26  1  0.583333  0.624771  0.501872  1
  W  W27  1  0.666431  0.749804  0.501514  1
  W  W28  1  0.749896  0.874868  0.500412  1
  W  W29  1  0.333317  0.000136  0.500129  1
  W  W30  1  0.416680  0.125031  0.501848  1
  W  W31  1  0.500042  0.249938  0.502719  1
  W  W32  1  0.583333  0.374878  0.502795  1
  W  W33  1  0.666540  0.499805  0.502133  1
  W  W34  1  0.749612  0.624725  0.500969  1
  W  W35  1  0.832402  0.749656  0.498858  1
  W  W36  1  0.916765  0.874954  0.496614  1
  W  W37  1  0.499991  -0.000068  0.501468  1
  W  W38  1  0.583333  0.124934  0.502186  1
  W  W39  1  0.666625  0.249938  0.502719  1
  W  W40  1  0.749868  0.374924  0.502434  1
  W  W41  1  0.833022  0.499778  0.501263  1
  W  W42  1  0.915858  0.624422  0.498503  1
  W  W43  1  0.666676  -0.000068  0.501468  1
  W  W44  1  0.749988  0.125032  0.501848  1
  W  W45  1  0.833267  0.250148  0.502157  1
  W  W46  1  0.916580  0.375097  0.501701  1
  W  W47  1  0.833350  0.000136  0.500130  1
  W  W48  1  0.916575  0.125404  0.501063  1
  S  S49  1  0.168839  0.919599  0.385112  1
  S  S50  1  0.083333  0.540470  0.388066  1
  S  S51  1  0.168685  0.663655  0.385119  1
  S  S52  1  0.254081  0.791715  0.385396  1
  S  S53  1  0.334573  0.917186  0.388451  1
  S  S54  1  0.083333  0.291840  0.390816  1
  S  S55  1  0.166856  0.416209  0.390263  1
  S  S56  1  0.250927  0.540454  0.389108  1
  S  S57  1  0.334924  0.665937  0.388584  1
  S  S58  1  0.418191  0.791601  0.389510  1
  S  S59  1  0.500430  0.916743  0.390457  1
  S  S60  1  0.083333  0.043270  0.388102  1
  S  S61  1  0.166924  0.167423  0.390289  1
  S  S62  1  0.250262  0.291795  0.391089  1
  S  S63  1  0.333794  0.416249  0.391045  1
  S  S64  1  0.417278  0.541153  0.390665  1
  S  S65  1  0.500540  0.666438  0.390679  1
  S  S66  1  0.583333  0.791585  0.390851  1
  S  S67  1  0.666237  0.916743  0.390457  1
  S  S68  1  0.250923  0.042948  0.389036  1
  S  S69  1  0.333734  0.167145  0.390964  1
  S  S70  1  0.416980  0.291656  0.391716  1
  S  S71  1  0.500227  0.416355  0.391687  1
  S  S72  1  0.583333  0.541344  0.391229  1
  S  S73  1  0.666126  0.666440  0.390678  1
  S  S74  1  0.748476  0.791601  0.389511  1
  S  S75  1  0.832095  0.917186  0.388452  1
  S  S76  1  0.417139  0.042036  0.390422  1
  S  S77  1  0.500148  0.166862  0.391532  1
  S  S78  1  0.583333  0.291602  0.392045  1
  S  S79  1  0.666439  0.416355  0.391687  1
  S  S80  1  0.749388  0.541153  0.390664  1
  S  S81  1  0.831742  0.665937  0.388584  1
  S  S82  1  0.912586  0.791716  0.385396  1
  S  S83  1  -0.002173  0.919599  0.385113  1
  S  S84  1  0.583333  0.041837  0.390980  1
  S  S85  1  0.666518  0.166862  0.391532  1
  S  S86  1  0.749687  0.291656  0.391717  1
  S  S87  1  0.832872  0.416249  0.391045  1
  S  S88  1  0.915739  0.540454  0.389107  1
  S  S89  1  -0.002018  0.663656  0.385119  1
  S  S90  1  0.749528  0.042036  0.390422  1
  S  S91  1  0.832934  0.167145  0.390964  1
  S  S92  1  0.916404  0.291795  0.391089  1
  S  S93  1  -0.000190  0.416209  0.390263  1
  S  S94  1  0.915744  0.042948  0.389036  1
  S  S95  1  -0.000257  0.167423  0.390289  1
  S  S96  1  0.083333  0.791725  0.597298  1
  S  S97  1  0.165375  0.916186  0.606389  1
  S  S98  1  0.083333  0.542906  0.609335  1
  S  S99  1  0.166604  0.667843  0.606410  1
  S  S100  1  0.248660  0.791052  0.606704  1
  S  S101  1  0.332076  0.916105  0.609707  1
  S  S102  1  0.083333  0.291989  0.612405  1
  S  S103  1  0.166571  0.417272  0.611857  1
  S  S104  1  0.249826  0.542044  0.610872  1
  S  S105  1  0.332997  0.666700  0.610436  1
  S  S106  1  0.416179  0.791539  0.611310  1
  S  S107  1  0.499601  0.916462  0.612025  1
  S  S108  1  0.083333  0.041518  0.609869  1
  S  S109  1  0.166538  0.166722  0.611912  1
  S  S110  1  0.249880  0.291889  0.612692  1
  S  S111  1  0.333219  0.416834  0.612687  1
  S  S112  1  0.416575  0.541714  0.612375  1
  S  S113  1  0.499875  0.666519  0.612427  1
  S  S114  1  0.583333  0.791571  0.612536  1
  S  S115  1  0.667066  0.916462  0.612025  1
  S  S116  1  0.249617  0.041452  0.610764  1
  S  S117  1  0.333175  0.166592  0.612548  1
  S  S118  1  0.416571  0.291632  0.613311  1
  S  S119  1  0.499957  0.416700  0.613357  1
  S  S120  1  0.583333  0.541599  0.612948  1
  S  S121  1  0.666792  0.666519  0.612427  1
  S  S122  1  0.750487  0.791539  0.611310  1
  S  S123  1  0.834591  0.916105  0.609708  1
  S  S124  1  0.416235  0.041293  0.611950  1
  S  S125  1  0.499907  0.166346  0.613087  1
  S  S126  1  0.583333  0.291540  0.613640  1
  S  S127  1  0.666709  0.416700  0.613357  1
  S  S128  1  0.750092  0.541714  0.612374  1
  S  S129  1  0.833669  0.666700  0.610436  1
  S  S130  1  0.918007  0.791052  0.606704  1
  S  S131  1  0.001292  0.916186  0.606389  1
  S  S132  1  0.583333  0.041339  0.612485  1
  S  S133  1  0.666759  0.166346  0.613087  1
  S  S134  1  0.750096  0.291633  0.613311  1
  S  S135  1  0.833448  0.416835  0.612687  1
  S  S136  1  0.916841  0.542044  0.610871  1
  S  S137  1  0.000062  0.667843  0.606410  1
  S  S138  1  0.750431  0.041293  0.611951  1
  S  S139  1  0.833492  0.166592  0.612549  1
  S  S140  1  0.916787  0.291889  0.612692  1
  S  S141  1  0.000095  0.417272  0.611857  1
  S  S142  1  0.917050  0.041452  0.610764  1
  S  S143  1  0.000129  0.166722  0.611913  1
  I  I144  1  0.083333  0.791645  0.348809  1
