# generated using pymatgen
data_NiW48S95
_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   NiW48S95
_chemical_formula_sum   'Ni1 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
  Ni  Ni1  1  0.083333  0.791653  0.384008  1
  W  W2  1  0.000255  0.750161  0.505267  1
  W  W3  1  0.083333  0.874712  0.505205  1
  W  W4  1  -0.000144  0.500388  0.500079  1
  W  W5  1  0.083333  0.625756  0.502393  1
  W  W6  1  0.166412  0.750161  0.505267  1
  W  W7  1  0.249338  0.874671  0.502243  1
  W  W8  1  0.000062  0.249997  0.499114  1
  W  W9  1  0.083333  0.375034  0.499332  1
  W  W10  1  0.166811  0.500388  0.500079  1
  W  W11  1  0.249376  0.625604  0.500641  1
  W  W12  1  0.332541  0.750170  0.500459  1
  W  W13  1  0.416407  0.874738  0.499788  1
  W  W14  1  0.000248  -0.000706  0.500596  1
  W  W15  1  0.083333  0.124881  0.499400  1
  W  W16  1  0.166604  0.249997  0.499114  1
  W  W17  1  0.250000  0.375185  0.499279  1
  W  W18  1  0.333155  0.500073  0.499440  1
  W  W19  1  0.416594  0.625098  0.499254  1
  W  W20  1  0.499945  0.750082  0.498979  1
  W  W21  1  0.583333  0.874873  0.499031  1
  W  W22  1  0.166418  -0.000706  0.500596  1
  W  W23  1  0.250059  0.124846  0.499411  1
  W  W24  1  0.333233  0.249887  0.499280  1
  W  W25  1  0.416587  0.375105  0.499321  1
  W  W26  1  0.499980  0.500144  0.499067  1
  W  W27  1  0.583333  0.624977  0.498784  1
  W  W28  1  0.666722  0.750082  0.498979  1
  W  W29  1  0.750260  0.874738  0.499788  1
  W  W30  1  0.332954  -0.000096  0.500003  1
  W  W31  1  0.416490  0.124880  0.499453  1
  W  W32  1  0.500084  0.249999  0.499528  1
  W  W33  1  0.583333  0.374938  0.499358  1
  W  W34  1  0.666687  0.500144  0.499067  1
  W  W35  1  0.750073  0.625098  0.499254  1
  W  W36  1  0.834126  0.750170  0.500459  1
  W  W37  1  0.917329  0.874671  0.502243  1
  W  W38  1  0.500072  -0.000100  0.499424  1
  W  W39  1  0.583333  0.124880  0.499508  1
  W  W40  1  0.666583  0.249999  0.499528  1
  W  W41  1  0.750080  0.375105  0.499321  1
  W  W42  1  0.833512  0.500073  0.499440  1
  W  W43  1  0.917290  0.625604  0.500641  1
  W  W44  1  0.666594  -0.000100  0.499424  1
  W  W45  1  0.750177  0.124880  0.499453  1
  W  W46  1  0.833434  0.249887  0.499280  1
  W  W47  1  0.916667  0.375185  0.499279  1
  W  W48  1  0.833712  -0.000096  0.500003  1
  W  W49  1  0.916608  0.124846  0.499411  1
  S  S50  1  0.165340  0.914198  0.391546  1
  S  S51  1  0.083333  0.542728  0.390357  1
  S  S52  1  0.164830  0.668940  0.391585  1
  S  S53  1  0.246846  0.791903  0.391556  1
  S  S54  1  0.332317  0.916187  0.390121  1
  S  S55  1  0.083333  0.291760  0.388364  1
  S  S56  1  0.166587  0.417158  0.388871  1
  S  S57  1  0.249604  0.542475  0.389325  1
  S  S58  1  0.332682  0.666948  0.389457  1
  S  S59  1  0.415713  0.791581  0.388997  1
  S  S60  1  0.499616  0.916512  0.388693  1
  S  S61  1  0.083333  0.041031  0.389504  1
  S  S62  1  0.166678  0.166420  0.388572  1
  S  S63  1  0.250001  0.291745  0.388526  1
  S  S64  1  0.333265  0.416840  0.388528  1
  S  S65  1  0.416383  0.541775  0.388513  1
  S  S66  1  0.499777  0.666744  0.388211  1
  S  S67  1  0.583333  0.791654  0.388079  1
  S  S68  1  0.667051  0.916512  0.388693  1
  S  S69  1  0.249452  0.040994  0.389250  1
  S  S70  1  0.333269  0.166486  0.388532  1
  S  S71  1  0.416685  0.291611  0.388770  1
  S  S72  1  0.499976  0.416640  0.388584  1
  S  S73  1  0.583333  0.541639  0.388128  1
  S  S74  1  0.666890  0.666744  0.388211  1
  S  S75  1  0.750954  0.791581  0.388997  1
  S  S76  1  0.834349  0.916187  0.390121  1
  S  S77  1  0.416333  0.041379  0.388950  1
  S  S78  1  0.499941  0.166567  0.388861  1
  S  S79  1  0.583333  0.291592  0.388703  1
  S  S80  1  0.666691  0.416640  0.388584  1
  S  S81  1  0.750283  0.541775  0.388513  1
  S  S82  1  0.833985  0.666948  0.389457  1
  S  S83  1  0.919821  0.791903  0.391556  1
  S  S84  1  0.001327  0.914198  0.391546  1
  S  S85  1  0.583333  0.041584  0.388597  1
  S  S86  1  0.666726  0.166567  0.388861  1
  S  S87  1  0.749982  0.291611  0.388770  1
  S  S88  1  0.833402  0.416840  0.388528  1
  S  S89  1  0.917062  0.542475  0.389325  1
  S  S90  1  0.001837  0.668940  0.391585  1
  S  S91  1  0.750333  0.041379  0.388950  1
  S  S92  1  0.833398  0.166486  0.388532  1
  S  S93  1  0.916665  0.291745  0.388526  1
  S  S94  1  0.000080  0.417158  0.388871  1
  S  S95  1  0.917215  0.040994  0.389250  1
  S  S96  1  -0.000011  0.166420  0.388572  1
  S  S97  1  0.083333  0.791676  0.615349  1
  S  S98  1  0.166800  0.917076  0.614004  1
  S  S99  1  0.083333  0.541279  0.611357  1
  S  S100  1  0.167040  0.666415  0.614142  1
  S  S101  1  0.250549  0.791552  0.614005  1
  S  S102  1  0.333823  0.916826  0.611240  1
  S  S103  1  0.083333  0.291625  0.609915  1
  S  S104  1  0.166672  0.416602  0.610207  1
  S  S105  1  0.250271  0.541784  0.610667  1
  S  S106  1  0.333548  0.666625  0.610580  1
  S  S107  1  0.416878  0.791419  0.610320  1
  S  S108  1  0.500150  0.916510  0.610034  1
  S  S109  1  0.083333  0.041796  0.610656  1
  S  S110  1  0.166685  0.166683  0.609940  1
  S  S111  1  0.249940  0.291700  0.609847  1
  S  S112  1  0.333324  0.416716  0.610149  1
  S  S113  1  0.416697  0.541726  0.609915  1
  S  S114  1  0.500128  0.666723  0.609631  1
  S  S115  1  0.583333  0.791552  0.609756  1
  S  S116  1  0.666516  0.916510  0.610034  1
  S  S117  1  0.249839  0.041802  0.610597  1
  S  S118  1  0.333254  0.166653  0.610195  1
  S  S119  1  0.416551  0.291673  0.610028  1
  S  S120  1  0.499986  0.416805  0.609913  1
  S  S121  1  0.583333  0.541795  0.609736  1
  S  S122  1  0.666539  0.666723  0.609631  1
  S  S123  1  0.749788  0.791419  0.610320  1
  S  S124  1  0.832844  0.916826  0.611240  1
  S  S125  1  0.416760  0.041593  0.610272  1
  S  S126  1  0.499928  0.166565  0.610175  1
  S  S127  1  0.583333  0.291712  0.610344  1
  S  S128  1  0.666681  0.416805  0.609913  1
  S  S129  1  0.749969  0.541726  0.609915  1
  S  S130  1  0.833118  0.666625  0.610580  1
  S  S131  1  0.916117  0.791551  0.614006  1
  S  S132  1  -0.000134  0.917076  0.614004  1
  S  S133  1  0.583333  0.041545  0.610263  1
  S  S134  1  0.666739  0.166565  0.610175  1
  S  S135  1  0.750115  0.291673  0.610028  1
  S  S136  1  0.833343  0.416716  0.610149  1
  S  S137  1  0.916395  0.541784  0.610667  1
  S  S138  1  -0.000374  0.666415  0.614142  1
  S  S139  1  0.749907  0.041593  0.610272  1
  S  S140  1  0.833412  0.166653  0.610195  1
  S  S141  1  0.916726  0.291700  0.609847  1
  S  S142  1  -0.000006  0.416602  0.610207  1
  S  S143  1  0.916828  0.041802  0.610597  1
  S  S144  1  -0.000018  0.166683  0.609940  1
