# 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  0.791665  0.384116  1
  W  W2  1  0.000332  0.750233  0.505322  1
  W  W3  1  0.083333  0.874634  0.505278  1
  W  W4  1  -0.000081  0.500400  0.499941  1
  W  W5  1  0.083333  0.625783  0.502275  1
  W  W6  1  0.166334  0.750233  0.505322  1
  W  W7  1  0.249338  0.874635  0.502232  1
  W  W8  1  0.000069  0.250005  0.499131  1
  W  W9  1  0.083333  0.375055  0.499378  1
  W  W10  1  0.166748  0.500400  0.499941  1
  W  W11  1  0.249461  0.625628  0.500516  1
  W  W12  1  0.332563  0.750149  0.500394  1
  W  W13  1  0.416416  0.874735  0.499682  1
  W  W14  1  0.000280  -0.000696  0.500489  1
  W  W15  1  0.083333  0.124864  0.499311  1
  W  W16  1  0.166598  0.250005  0.499131  1
  W  W17  1  0.249961  0.375164  0.499333  1
  W  W18  1  0.333157  0.500123  0.499389  1
  W  W19  1  0.416584  0.625133  0.499181  1
  W  W20  1  0.499911  0.750072  0.498857  1
  W  W21  1  0.583333  0.874874  0.498990  1
  W  W22  1  0.166387  -0.000696  0.500489  1
  W  W23  1  0.250015  0.124816  0.499331  1
  W  W24  1  0.333227  0.249919  0.499391  1
  W  W25  1  0.416588  0.375097  0.499508  1
  W  W26  1  0.499983  0.500149  0.499164  1
  W  W27  1  0.583333  0.625028  0.498699  1
  W  W28  1  0.666755  0.750072  0.498857  1
  W  W29  1  0.750251  0.874735  0.499682  1
  W  W30  1  0.332980  -0.000174  0.499889  1
  W  W31  1  0.416517  0.124843  0.499506  1
  W  W32  1  0.500058  0.249968  0.499777  1
  W  W33  1  0.583333  0.374974  0.499689  1
  W  W34  1  0.666683  0.500149  0.499164  1
  W  W35  1  0.750083  0.625133  0.499181  1
  W  W36  1  0.834103  0.750149  0.500394  1
  W  W37  1  0.917329  0.874635  0.502232  1
  W  W38  1  0.500037  -0.000161  0.499450  1
  W  W39  1  0.583333  0.124856  0.499673  1
  W  W40  1  0.666608  0.249968  0.499777  1
  W  W41  1  0.750079  0.375097  0.499508  1
  W  W42  1  0.833509  0.500123  0.499389  1
  W  W43  1  0.917206  0.625628  0.500516  1
  W  W44  1  0.666630  -0.000161  0.499450  1
  W  W45  1  0.750150  0.124843  0.499506  1
  W  W46  1  0.833440  0.249919  0.499391  1
  W  W47  1  0.916705  0.375164  0.499333  1
  W  W48  1  0.833687  -0.000174  0.499889  1
  W  W49  1  0.916652  0.124816  0.499331  1
  S  S50  1  0.165313  0.914144  0.391586  1
  S  S51  1  0.083333  0.542759  0.390166  1
  S  S52  1  0.164856  0.669027  0.391614  1
  S  S53  1  0.246828  0.791896  0.391590  1
  S  S54  1  0.332297  0.916134  0.390019  1
  S  S55  1  0.083333  0.291781  0.388423  1
  S  S56  1  0.166581  0.417109  0.388889  1
  S  S57  1  0.249632  0.542487  0.389248  1
  S  S58  1  0.332713  0.666992  0.389314  1
  S  S59  1  0.415686  0.791584  0.388909  1
  S  S60  1  0.499640  0.916512  0.388656  1
  S  S61  1  0.083333  0.041060  0.389357  1
  S  S62  1  0.166672  0.166482  0.388546  1
  S  S63  1  0.250017  0.291751  0.388593  1
  S  S64  1  0.333289  0.416786  0.388646  1
  S  S65  1  0.416448  0.541767  0.388531  1
  S  S66  1  0.499776  0.666742  0.388125  1
  S  S67  1  0.583333  0.791684  0.388056  1
  S  S68  1  0.667027  0.916512  0.388656  1
  S  S69  1  0.249449  0.040973  0.389186  1
  S  S70  1  0.333314  0.166532  0.388637  1
  S  S71  1  0.416741  0.291616  0.388981  1
  S  S72  1  0.500020  0.416608  0.388819  1
  S  S73  1  0.583333  0.541602  0.388190  1
  S  S74  1  0.666891  0.666742  0.388125  1
  S  S75  1  0.750981  0.791584  0.388909  1
  S  S76  1  0.834370  0.916134  0.390019  1
  S  S77  1  0.416398  0.041371  0.388961  1
  S  S78  1  0.499981  0.166587  0.389035  1
  S  S79  1  0.583333  0.291614  0.389066  1
  S  S80  1  0.666647  0.416608  0.388820  1
  S  S81  1  0.750218  0.541767  0.388531  1
  S  S82  1  0.833954  0.666992  0.389314  1
  S  S83  1  0.919839  0.791896  0.391590  1
  S  S84  1  0.001354  0.914144  0.391586  1
  S  S85  1  0.583333  0.041592  0.388745  1
  S  S86  1  0.666685  0.166587  0.389035  1
  S  S87  1  0.749926  0.291616  0.388981  1
  S  S88  1  0.833378  0.416786  0.388646  1
  S  S89  1  0.917035  0.542487  0.389248  1
  S  S90  1  0.001810  0.669027  0.391614  1
  S  S91  1  0.750269  0.041371  0.388961  1
  S  S92  1  0.833353  0.166532  0.388637  1
  S  S93  1  0.916650  0.291751  0.388593  1
  S  S94  1  0.000086  0.417109  0.388889  1
  S  S95  1  0.917218  0.040973  0.389186  1
  S  S96  1  -0.000005  0.166482  0.388546  1
  S  S97  1  0.083333  0.791689  0.615489  1
  S  S98  1  0.166831  0.917113  0.613965  1
  S  S99  1  0.083333  0.541335  0.611225  1
  S  S100  1  0.167076  0.666402  0.614007  1
  S  S101  1  0.250622  0.791540  0.614004  1
  S  S102  1  0.333839  0.916784  0.611159  1
  S  S103  1  0.083333  0.291608  0.609931  1
  S  S104  1  0.166637  0.416691  0.610173  1
  S  S105  1  0.250231  0.541828  0.610481  1
  S  S106  1  0.333561  0.666646  0.610513  1
  S  S107  1  0.416875  0.791417  0.610198  1
  S  S108  1  0.500114  0.916441  0.609996  1
  S  S109  1  0.083333  0.041795  0.610559  1
  S  S110  1  0.166667  0.166659  0.609850  1
  S  S111  1  0.249869  0.291705  0.609918  1
  S  S112  1  0.333248  0.416781  0.610132  1
  S  S113  1  0.416672  0.541800  0.609868  1
  S  S114  1  0.500131  0.666759  0.609526  1
  S  S115  1  0.583333  0.791545  0.609575  1
  S  S116  1  0.666553  0.916441  0.609996  1
  S  S117  1  0.249817  0.041742  0.610425  1
  S  S118  1  0.333205  0.166599  0.610127  1
  S  S119  1  0.416509  0.291675  0.610214  1
  S  S120  1  0.499937  0.416872  0.610137  1
  S  S121  1  0.583333  0.541892  0.609707  1
  S  S122  1  0.666535  0.666760  0.609526  1
  S  S123  1  0.749792  0.791417  0.610198  1
  S  S124  1  0.832828  0.916784  0.611159  1
  S  S125  1  0.416699  0.041507  0.610226  1
  S  S126  1  0.499888  0.166492  0.610330  1
  S  S127  1  0.583333  0.291688  0.610597  1
  S  S128  1  0.666730  0.416872  0.610137  1
  S  S129  1  0.749995  0.541800  0.609867  1
  S  S130  1  0.833106  0.666646  0.610513  1
  S  S131  1  0.916045  0.791540  0.614004  1
  S  S132  1  -0.000164  0.917113  0.613965  1
  S  S133  1  0.583333  0.041468  0.610278  1
  S  S134  1  0.666779  0.166492  0.610330  1
  S  S135  1  0.750158  0.291675  0.610214  1
  S  S136  1  0.833419  0.416781  0.610132  1
  S  S137  1  0.916436  0.541828  0.610481  1
  S  S138  1  -0.000409  0.666402  0.614007  1
  S  S139  1  0.749968  0.041507  0.610226  1
  S  S140  1  0.833462  0.166599  0.610127  1
  S  S141  1  0.916798  0.291705  0.609918  1
  S  S142  1  0.000029  0.416691  0.610174  1
  S  S143  1  0.916849  0.041742  0.610425  1
  S  S144  1  -0.000001  0.166659  0.609850  1
