# generated using pymatgen
data_HfW48S95
_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   HfW48S95
_chemical_formula_sum   'Hf1 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
  Hf  Hf1  1  0.083311  0.763944  0.366710  1
  W  W2  1  0.998519  0.752141  0.516736  1
  W  W3  1  0.083337  0.870569  0.511093  1
  W  W4  1  0.000034  0.501619  0.499152  1
  W  W5  1  0.083332  0.626197  0.504859  1
  W  W6  1  0.168143  0.752148  0.516716  1
  W  W7  1  0.248799  0.873913  0.507386  1
  W  W8  1  0.000258  0.250447  0.497157  1
  W  W9  1  0.083333  0.376154  0.497505  1
  W  W10  1  0.166631  0.501618  0.499145  1
  W  W11  1  0.250203  0.626350  0.502022  1
  W  W12  1  0.332413  0.750124  0.503800  1
  W  W13  1  0.416532  0.874731  0.502332  1
  W  W14  1  0.000577  0.998815  0.501968  1
  W  W15  1  0.083334  0.125067  0.498739  1
  W  W16  1  0.166410  0.250446  0.497155  1
  W  W17  1  0.249963  0.375808  0.496876  1
  W  W18  1  0.333210  0.500864  0.497661  1
  W  W19  1  0.416561  0.625356  0.499477  1
  W  W20  1  0.499954  0.749752  0.500592  1
  W  W21  1  0.583335  0.874925  0.500915  1
  W  W22  1  0.166093  0.998815  0.501968  1
  W  W23  1  0.249508  0.124612  0.498298  1
  W  W24  1  0.332988  0.250335  0.496428  1
  W  W25  1  0.416344  0.375442  0.495926  1
  W  W26  1  0.500110  0.500285  0.496797  1
  W  W27  1  0.583332  0.625181  0.498623  1
  W  W28  1  0.666713  0.749752  0.500595  1
  W  W29  1  0.750137  0.874732  0.502334  1
  W  W30  1  0.332802  0.000041  0.501009  1
  W  W31  1  0.416262  0.124797  0.497646  1
  W  W32  1  0.499939  0.250045  0.495804  1
  W  W33  1  0.583333  0.375362  0.495521  1
  W  W34  1  0.666555  0.500285  0.496803  1
  W  W35  1  0.750103  0.625357  0.499488  1
  W  W36  1  0.834254  0.750123  0.503809  1
  W  W37  1  0.917870  0.873912  0.507390  1
  W  W38  1  0.499786  0.999557  0.499759  1
  W  W39  1  0.583334  0.124936  0.497261  1
  W  W40  1  0.666730  0.250044  0.495807  1
  W  W41  1  0.750323  0.375442  0.495933  1
  W  W42  1  0.833454  0.500862  0.497673  1
  W  W43  1  0.916458  0.626347  0.502038  1
  W  W44  1  0.666883  0.999557  0.499759  1
  W  W45  1  0.750407  0.124797  0.497647  1
  W  W46  1  0.833680  0.250335  0.496432  1
  W  W47  1  0.916704  0.375808  0.496882  1
  W  W48  1  0.833867  0.000041  0.501010  1
  W  W49  1  0.917161  0.124611  0.498299  1
  S  S50  1  0.164422  0.911626  0.395904  1
  S  S51  1  0.083330  0.544718  0.390047  1
  S  S52  1  0.164162  0.671613  0.391820  1
  S  S53  1  0.245266  0.792390  0.396047  1
  S  S54  1  0.331177  0.915286  0.393475  1
  S  S55  1  0.083333  0.292658  0.386702  1
  S  S56  1  0.166500  0.418575  0.387281  1
  S  S57  1  0.249428  0.544151  0.388810  1
  S  S58  1  0.332693  0.668180  0.390729  1
  S  S59  1  0.415238  0.791604  0.391621  1
  S  S60  1  0.499257  0.915734  0.390223  1
  S  S61  1  0.083334  0.040091  0.390313  1
  S  S62  1  0.166423  0.166218  0.387449  1
  S  S63  1  0.249406  0.292214  0.386271  1
  S  S64  1  0.332795  0.417928  0.386104  1
  S  S65  1  0.416394  0.542801  0.387185  1
  S  S66  1  0.499616  0.667287  0.388634  1
  S  S67  1  0.583334  0.791748  0.390066  1
  S  S68  1  0.667412  0.915734  0.390223  1
  S  S69  1  0.248886  0.039838  0.389685  1
  S  S70  1  0.332605  0.166119  0.387033  1
  S  S71  1  0.416302  0.291781  0.385583  1
  S  S72  1  0.499651  0.417301  0.385417  1
  S  S73  1  0.583334  0.542633  0.386530  1
  S  S74  1  0.667052  0.667286  0.388638  1
  S  S75  1  0.751431  0.791603  0.391625  1
  S  S76  1  0.835492  0.915286  0.393477  1
  S  S77  1  0.416028  0.040383  0.388859  1
  S  S78  1  0.499581  0.165922  0.386454  1
  S  S79  1  0.583335  0.291796  0.385235  1
  S  S80  1  0.667019  0.417302  0.385420  1
  S  S81  1  0.750273  0.542802  0.387194  1
  S  S82  1  0.833971  0.668179  0.390740  1
  S  S83  1  0.921406  0.792387  0.396055  1
  S  S84  1  0.002248  0.911622  0.395907  1
  S  S85  1  0.583334  0.040555  0.388532  1
  S  S86  1  0.667087  0.165922  0.386455  1
  S  S87  1  0.750367  0.291782  0.385587  1
  S  S88  1  0.833871  0.417929  0.386112  1
  S  S89  1  0.917233  0.544150  0.388821  1
  S  S90  1  0.002493  0.671605  0.391831  1
  S  S91  1  0.750641  0.040383  0.388859  1
  S  S92  1  0.834065  0.166120  0.387037  1
  S  S93  1  0.917262  0.292216  0.386277  1
  S  S94  1  0.000164  0.418576  0.387285  1
  S  S95  1  0.917784  0.039838  0.389686  1
  S  S96  1  0.000245  0.166219  0.387450  1
  S  S97  1  0.083335  0.791410  0.627521  1
  S  S98  1  0.165747  0.917508  0.617556  1
  S  S99  1  0.083335  0.541398  0.611591  1
  S  S100  1  0.166907  0.664371  0.617922  1
  S  S101  1  0.254112  0.792956  0.621881  1
  S  S102  1  0.334247  0.917799  0.613789  1
  S  S103  1  0.083335  0.292529  0.607744  1
  S  S104  1  0.166972  0.417246  0.608312  1
  S  S105  1  0.250708  0.541962  0.610270  1
  S  S106  1  0.334030  0.665934  0.612704  1
  S  S107  1  0.417719  0.791229  0.612817  1
  S  S108  1  0.500266  0.916862  0.611821  1
  S  S109  1  0.083334  0.042497  0.611112  1
  S  S110  1  0.166671  0.167324  0.608555  1
  S  S111  1  0.249906  0.292235  0.607211  1
  S  S112  1  0.333507  0.417053  0.607372  1
  S  S113  1  0.417101  0.541260  0.608622  1
  S  S114  1  0.500239  0.666067  0.610438  1
  S  S115  1  0.583333  0.791432  0.611327  1
  S  S116  1  0.666402  0.916862  0.611821  1
  S  S117  1  0.249492  0.042219  0.611035  1
  S  S118  1  0.333086  0.167281  0.607692  1
  S  S119  1  0.416732  0.291982  0.606292  1
  S  S120  1  0.499952  0.416580  0.606485  1
  S  S121  1  0.583331  0.541347  0.608097  1
  S  S122  1  0.666421  0.666068  0.610445  1
  S  S123  1  0.748946  0.791231  0.612821  1
  S  S124  1  0.832421  0.917800  0.613791  1
  S  S125  1  0.416829  0.042344  0.609984  1
  S  S126  1  0.499857  0.167110  0.607135  1
  S  S127  1  0.583334  0.292043  0.605920  1
  S  S128  1  0.666712  0.416579  0.606489  1
  S  S129  1  0.749561  0.541259  0.608631  1
  S  S130  1  0.832633  0.665935  0.612719  1
  S  S131  1  0.912552  0.792959  0.621890  1
  S  S132  1  0.000924  0.917507  0.617556  1
  S  S133  1  0.583334  0.042253  0.609175  1
  S  S134  1  0.666811  0.167109  0.607136  1
  S  S135  1  0.749935  0.291981  0.606297  1
  S  S136  1  0.833159  0.417050  0.607380  1
  S  S137  1  0.915957  0.541956  0.610284  1
  S  S138  1  0.999761  0.664364  0.617936  1
  S  S139  1  0.749839  0.042344  0.609984  1
  S  S140  1  0.833583  0.167279  0.607694  1
  S  S141  1  0.916762  0.292234  0.607215  1
  S  S142  1  0.999696  0.417245  0.608316  1
  S  S143  1  0.917178  0.042218  0.611035  1
  S  S144  1  0.999998  0.167324  0.608555  1
