# generated using pymatgen
data_NiW47S96
_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   NiW47S96
_chemical_formula_sum   'Ni1 W47 S96'
_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  -0.000000  0.750051  0.500000  1
  W  W2  1  0.084841  0.876189  0.500000  1
  W  W3  1  -0.000000  0.499215  0.500000  1
  W  W4  1  0.083768  0.623266  0.500000  1
  W  W5  1  0.168588  0.750549  0.500000  1
  W  W6  1  0.250721  0.875407  0.500000  1
  W  W7  1  -0.000000  0.249726  0.500000  1
  W  W8  1  0.083400  0.374530  0.500000  1
  W  W9  1  0.166598  0.499506  0.500000  1
  W  W10  1  0.249895  0.625076  0.500000  1
  W  W11  1  0.333706  0.750339  0.500000  1
  W  W12  1  0.416957  0.875248  0.500000  1
  W  W13  1  -0.000000  -0.000138  0.500000  1
  W  W14  1  0.083401  0.124856  0.500000  1
  W  W15  1  0.166707  0.249800  0.500000  1
  W  W16  1  0.250053  0.374786  0.500000  1
  W  W17  1  0.333267  0.499998  0.500000  1
  W  W18  1  0.416657  0.625133  0.500000  1
  W  W19  1  0.500000  0.750164  0.500000  1
  W  W20  1  0.583043  0.875248  0.500000  1
  W  W21  1  0.167166  0.000167  0.500000  1
  W  W22  1  0.250164  0.125093  0.500000  1
  W  W23  1  0.333385  0.249981  0.500000  1
  W  W24  1  0.416665  0.375020  0.500000  1
  W  W25  1  0.500000  0.500080  0.500000  1
  W  W26  1  0.583343  0.625133  0.500000  1
  W  W27  1  0.666294  0.750339  0.500000  1
  W  W28  1  0.749279  0.875407  0.500000  1
  W  W29  1  0.333660  0.000292  0.500000  1
  W  W30  1  0.416751  0.125129  0.500000  1
  W  W31  1  0.500000  0.250051  0.500000  1
  W  W32  1  0.583335  0.375020  0.500000  1
  W  W33  1  0.666733  0.499998  0.500000  1
  W  W34  1  0.750105  0.625076  0.500000  1
  W  W35  1  0.831412  0.750549  0.500000  1
  W  W36  1  0.915159  0.876189  0.500000  1
  W  W37  1  0.500000  0.000202  0.500000  1
  W  W38  1  0.583249  0.125129  0.500000  1
  W  W39  1  0.666615  0.249981  0.500000  1
  W  W40  1  0.749947  0.374786  0.500000  1
  W  W41  1  0.833402  0.499506  0.500000  1
  W  W42  1  0.916232  0.623266  0.500000  1
  W  W43  1  0.666340  0.000292  0.500000  1
  W  W44  1  0.749836  0.125093  0.500000  1
  W  W45  1  0.833293  0.249800  0.500000  1
  W  W46  1  0.916600  0.374530  0.500000  1
  W  W47  1  0.832834  0.000167  0.500000  1
  W  W48  1  0.916599  0.124856  0.500000  1
  S  S49  1  0.083666  0.791847  0.391513  1
  S  S50  1  0.167680  0.917111  0.388733  1
  S  S51  1  0.083264  0.540654  0.388750  1
  S  S52  1  0.166217  0.666891  0.389774  1
  S  S53  1  0.250913  0.792246  0.388729  1
  S  S54  1  0.333884  0.917031  0.389166  1
  S  S55  1  0.083352  0.291338  0.389214  1
  S  S56  1  0.166713  0.416294  0.389226  1
  S  S57  1  0.249904  0.541649  0.389315  1
  S  S58  1  0.333308  0.666796  0.389302  1
  S  S59  1  0.416896  0.791877  0.389180  1
  S  S60  1  0.500000  0.916911  0.389132  1
  S  S61  1  0.083410  0.041551  0.389280  1
  S  S62  1  0.166685  0.166541  0.389247  1
  S  S63  1  0.250019  0.291517  0.389244  1
  S  S64  1  0.333313  0.416669  0.389296  1
  S  S65  1  0.416621  0.541753  0.389335  1
  S  S66  1  0.500000  0.666754  0.389293  1
  S  S67  1  0.583104  0.791877  0.389180  1
  S  S68  1  0.666116  0.917031  0.389166  1
  S  S69  1  0.250291  0.041865  0.389200  1
  S  S70  1  0.333424  0.166724  0.389221  1
  S  S71  1  0.416672  0.291700  0.389267  1
  S  S72  1  0.500000  0.416729  0.389303  1
  S  S73  1  0.583380  0.541753  0.389335  1
  S  S74  1  0.666692  0.666796  0.389302  1
  S  S75  1  0.749087  0.792246  0.388729  1
  S  S76  1  0.832320  0.917111  0.388733  1
  S  S77  1  0.416814  0.041867  0.389171  1
  S  S78  1  0.500000  0.166764  0.389217  1
  S  S79  1  0.583328  0.291700  0.389267  1
  S  S80  1  0.666687  0.416668  0.389296  1
  S  S81  1  0.750096  0.541649  0.389315  1
  S  S82  1  0.833783  0.666891  0.389774  1
  S  S83  1  0.916334  0.791847  0.391513  1
  S  S84  1  -0.000000  0.916204  0.389774  1
  S  S85  1  0.583186  0.041867  0.389171  1
  S  S86  1  0.666576  0.166724  0.389221  1
  S  S87  1  0.749981  0.291517  0.389244  1
  S  S88  1  0.833287  0.416294  0.389225  1
  S  S89  1  0.916736  0.540654  0.388750  1
  S  S90  1  -0.000000  0.666333  0.391543  1
  S  S91  1  0.749709  0.041865  0.389200  1
  S  S92  1  0.833315  0.166541  0.389247  1
  S  S93  1  0.916648  0.291338  0.389214  1
  S  S94  1  -0.000000  0.415988  0.389214  1
  S  S95  1  0.916590  0.041551  0.389280  1
  S  S96  1  -0.000000  0.166449  0.389286  1
  S  S97  1  0.083666  0.791847  0.608487  1
  S  S98  1  0.167680  0.917111  0.611267  1
  S  S99  1  0.083264  0.540654  0.611250  1
  S  S100  1  0.166217  0.666891  0.610226  1
  S  S101  1  0.250913  0.792246  0.611271  1
  S  S102  1  0.333884  0.917031  0.610834  1
  S  S103  1  0.083352  0.291338  0.610786  1
  S  S104  1  0.166713  0.416294  0.610775  1
  S  S105  1  0.249904  0.541649  0.610685  1
  S  S106  1  0.333308  0.666796  0.610698  1
  S  S107  1  0.416896  0.791877  0.610820  1
  S  S108  1  0.500000  0.916911  0.610868  1
  S  S109  1  0.083410  0.041551  0.610720  1
  S  S110  1  0.166685  0.166541  0.610753  1
  S  S111  1  0.250019  0.291517  0.610756  1
  S  S112  1  0.333313  0.416668  0.610704  1
  S  S113  1  0.416620  0.541753  0.610665  1
  S  S114  1  0.500000  0.666754  0.610707  1
  S  S115  1  0.583104  0.791877  0.610820  1
  S  S116  1  0.666116  0.917031  0.610834  1
  S  S117  1  0.250291  0.041865  0.610800  1
  S  S118  1  0.333424  0.166724  0.610779  1
  S  S119  1  0.416672  0.291700  0.610733  1
  S  S120  1  0.500000  0.416729  0.610697  1
  S  S121  1  0.583380  0.541753  0.610665  1
  S  S122  1  0.666692  0.666796  0.610698  1
  S  S123  1  0.749087  0.792246  0.611271  1
  S  S124  1  0.832320  0.917111  0.611267  1
  S  S125  1  0.416814  0.041867  0.610829  1
  S  S126  1  0.500000  0.166764  0.610783  1
  S  S127  1  0.583328  0.291700  0.610733  1
  S  S128  1  0.666687  0.416668  0.610704  1
  S  S129  1  0.750096  0.541649  0.610685  1
  S  S130  1  0.833783  0.666891  0.610226  1
  S  S131  1  0.916334  0.791847  0.608487  1
  S  S132  1  -0.000000  0.916204  0.610226  1
  S  S133  1  0.583186  0.041867  0.610829  1
  S  S134  1  0.666576  0.166724  0.610779  1
  S  S135  1  0.749981  0.291517  0.610756  1
  S  S136  1  0.833287  0.416294  0.610775  1
  S  S137  1  0.916736  0.540654  0.611250  1
  S  S138  1  -0.000000  0.666333  0.608457  1
  S  S139  1  0.749709  0.041865  0.610800  1
  S  S140  1  0.833315  0.166541  0.610753  1
  S  S141  1  0.916648  0.291338  0.610786  1
  S  S142  1  -0.000000  0.415988  0.610786  1
  S  S143  1  0.916590  0.041551  0.610720  1
  S  S144  1  -0.000000  0.166449  0.610714  1
