# 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  0.384021  1
  W  W2  1  0.000749  0.750373  0.505958  1
  W  W3  1  0.083333  0.874278  0.505985  1
  W  W4  1  -0.000004  0.500329  0.500186  1
  W  W5  1  0.083333  0.625933  0.502834  1
  W  W6  1  0.165918  0.750373  0.505957  1
  W  W7  1  0.249067  0.874537  0.502649  1
  W  W8  1  0.000056  0.250012  0.499061  1
  W  W9  1  0.083333  0.375137  0.499339  1
  W  W10  1  0.166670  0.500329  0.500186  1
  W  W11  1  0.249500  0.625507  0.500803  1
  W  W12  1  0.332610  0.750119  0.500551  1
  W  W13  1  0.416403  0.874812  0.499872  1
  W  W14  1  0.000261  -0.000593  0.500918  1
  W  W15  1  0.083333  0.124863  0.499533  1
  W  W16  1  0.166611  0.250012  0.499061  1
  W  W17  1  0.249928  0.375128  0.499155  1
  W  W18  1  0.333150  0.500195  0.499266  1
  W  W19  1  0.416502  0.625093  0.499200  1
  W  W20  1  0.499824  0.749990  0.498930  1
  W  W21  1  0.583333  0.874911  0.499055  1
  W  W22  1  0.166406  -0.000593  0.500918  1
  W  W23  1  0.249865  0.124819  0.499451  1
  W  W24  1  0.333225  0.249970  0.499039  1
  W  W25  1  0.416584  0.375065  0.498890  1
  W  W26  1  0.499937  0.500074  0.498795  1
  W  W27  1  0.583334  0.625015  0.498715  1
  W  W28  1  0.666843  0.749990  0.498930  1
  W  W29  1  0.750264  0.874812  0.499872  1
  W  W30  1  0.333006  -0.000147  0.500171  1
  W  W31  1  0.416542  0.124894  0.499290  1
  W  W32  1  0.499970  0.249970  0.498933  1
  W  W33  1  0.583333  0.375011  0.498774  1
  W  W34  1  0.666729  0.500074  0.498796  1
  W  W35  1  0.750164  0.625093  0.499201  1
  W  W36  1  0.834057  0.750118  0.500551  1
  W  W37  1  0.917600  0.874537  0.502649  1
  W  W38  1  0.499923  -0.000124  0.499359  1
  W  W39  1  0.583333  0.124921  0.499137  1
  W  W40  1  0.666696  0.249971  0.498934  1
  W  W41  1  0.750082  0.375065  0.498890  1
  W  W42  1  0.833515  0.500195  0.499266  1
  W  W43  1  0.917166  0.625507  0.500804  1
  W  W44  1  0.666744  -0.000124  0.499359  1
  W  W45  1  0.750125  0.124894  0.499291  1
  W  W46  1  0.833442  0.249970  0.499039  1
  W  W47  1  0.916739  0.375127  0.499155  1
  W  W48  1  0.833660  -0.000146  0.500171  1
  W  W49  1  0.916802  0.124819  0.499451  1
  S  S50  1  0.165102  0.914102  0.392118  1
  S  S51  1  0.083333  0.542943  0.390560  1
  S  S52  1  0.164770  0.669115  0.392149  1
  S  S53  1  0.246520  0.791842  0.391980  1
  S  S54  1  0.332044  0.916097  0.390385  1
  S  S55  1  0.083333  0.291833  0.388365  1
  S  S56  1  0.166543  0.417188  0.388836  1
  S  S57  1  0.249436  0.542480  0.389342  1
  S  S58  1  0.332523  0.667005  0.389426  1
  S  S59  1  0.415642  0.791644  0.389023  1
  S  S60  1  0.499588  0.916504  0.388698  1
  S  S61  1  0.083333  0.040950  0.389694  1
  S  S62  1  0.166591  0.166428  0.388582  1
  S  S63  1  0.249909  0.291754  0.388328  1
  S  S64  1  0.333132  0.416893  0.388356  1
  S  S65  1  0.416345  0.541841  0.388320  1
  S  S66  1  0.499729  0.666703  0.388165  1
  S  S67  1  0.583333  0.791636  0.388216  1
  S  S68  1  0.667079  0.916504  0.388698  1
  S  S69  1  0.249414  0.040930  0.389450  1
  S  S70  1  0.333127  0.166440  0.388529  1
  S  S71  1  0.416551  0.291624  0.388228  1
  S  S72  1  0.499910  0.416695  0.388066  1
  S  S73  1  0.583333  0.541680  0.387995  1
  S  S74  1  0.666938  0.666704  0.388164  1
  S  S75  1  0.751025  0.791644  0.389023  1
  S  S76  1  0.834623  0.916097  0.390385  1
  S  S77  1  0.416234  0.041344  0.388917  1
  S  S78  1  0.499880  0.166486  0.388397  1
  S  S79  1  0.583333  0.291585  0.388131  1
  S  S80  1  0.666757  0.416695  0.388067  1
  S  S81  1  0.750321  0.541839  0.388321  1
  S  S82  1  0.834143  0.667003  0.389426  1
  S  S83  1  0.920147  0.791842  0.391980  1
  S  S84  1  0.001565  0.914102  0.392118  1
  S  S85  1  0.583333  0.041480  0.388550  1
  S  S86  1  0.666787  0.166487  0.388398  1
  S  S87  1  0.750116  0.291624  0.388230  1
  S  S88  1  0.833535  0.416893  0.388355  1
  S  S89  1  0.917230  0.542480  0.389342  1
  S  S90  1  0.001896  0.669115  0.392149  1
  S  S91  1  0.750432  0.041345  0.388917  1
  S  S92  1  0.833539  0.166441  0.388529  1
  S  S93  1  0.916757  0.291754  0.388330  1
  S  S94  1  0.000124  0.417188  0.388837  1
  S  S95  1  0.917253  0.040930  0.389451  1
  S  S96  1  0.000076  0.166428  0.388583  1
  S  S97  1  0.083333  0.791670  0.616669  1
  S  S98  1  0.166739  0.917205  0.614545  1
  S  S99  1  0.083333  0.541323  0.611584  1
  S  S100  1  0.167229  0.666361  0.614571  1
  S  S101  1  0.250676  0.791396  0.614383  1
  S  S102  1  0.333744  0.916760  0.611378  1
  S  S103  1  0.083333  0.291655  0.609830  1
  S  S104  1  0.166711  0.416565  0.610249  1
  S  S105  1  0.250254  0.541670  0.610728  1
  S  S106  1  0.333606  0.666609  0.610708  1
  S  S107  1  0.416896  0.791446  0.610345  1
  S  S108  1  0.500146  0.916543  0.610059  1
  S  S109  1  0.083333  0.041882  0.610999  1
  S  S110  1  0.166630  0.166787  0.610023  1
  S  S111  1  0.249946  0.291699  0.609764  1
  S  S112  1  0.333355  0.416705  0.609790  1
  S  S113  1  0.416745  0.541692  0.609772  1
  S  S114  1  0.500096  0.666652  0.609579  1
  S  S115  1  0.583333  0.791518  0.609541  1
  S  S116  1  0.666521  0.916543  0.610059  1
  S  S117  1  0.249906  0.041844  0.610826  1
  S  S118  1  0.333261  0.166708  0.609956  1
  S  S119  1  0.416638  0.291699  0.609650  1
  S  S120  1  0.500004  0.416713  0.609523  1
  S  S121  1  0.583333  0.541700  0.609457  1
  S  S122  1  0.666571  0.666652  0.609580  1
  S  S123  1  0.749771  0.791447  0.610346  1
  S  S124  1  0.832923  0.916760  0.611378  1
  S  S125  1  0.416763  0.041681  0.610284  1
  S  S126  1  0.499988  0.166690  0.609820  1
  S  S127  1  0.583333  0.291691  0.609597  1
  S  S128  1  0.666663  0.416713  0.609525  1
  S  S129  1  0.749921  0.541691  0.609775  1
  S  S130  1  0.833062  0.666609  0.610710  1
  S  S131  1  0.915991  0.791396  0.614383  1
  S  S132  1  -0.000073  0.917205  0.614545  1
  S  S133  1  0.583333  0.041624  0.609943  1
  S  S134  1  0.666679  0.166690  0.609820  1
  S  S135  1  0.750028  0.291699  0.609651  1
  S  S136  1  0.833312  0.416706  0.609789  1
  S  S137  1  0.916412  0.541670  0.610729  1
  S  S138  1  -0.000563  0.666361  0.614571  1
  S  S139  1  0.749903  0.041681  0.610284  1
  S  S140  1  0.833406  0.166708  0.609957  1
  S  S141  1  0.916721  0.291699  0.609764  1
  S  S142  1  -0.000045  0.416565  0.610249  1
  S  S143  1  0.916761  0.041844  0.610826  1
  S  S144  1  0.000036  0.166787  0.610023  1
