# 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  0.057438  0.808025  0.366907  1
  W  W2  1  0.001736  0.747831  0.514600  1
  W  W3  1  0.085618  0.875896  0.517092  1
  W  W4  1  0.000022  0.500150  0.501383  1
  W  W5  1  0.082939  0.626338  0.506238  1
  W  W6  1  0.161930  0.751753  0.509804  1
  W  W7  1  0.248526  0.874629  0.505804  1
  W  W8  1  0.000336  0.250257  0.499971  1
  W  W9  1  0.083520  0.375395  0.500306  1
  W  W10  1  0.167006  0.500333  0.500984  1
  W  W11  1  0.248998  0.625943  0.501054  1
  W  W12  1  0.331854  0.750188  0.500201  1
  W  W13  1  0.416749  0.874344  0.499173  1
  W  W14  1  0.001395  0.999832  0.503288  1
  W  W15  1  0.083771  0.125076  0.501104  1
  W  W16  1  0.166902  0.250165  0.499910  1
  W  W17  1  0.250087  0.375243  0.499146  1
  W  W18  1  0.333095  0.500558  0.498358  1
  W  W19  1  0.416442  0.625075  0.497658  1
  W  W20  1  0.499552  0.749709  0.497028  1
  W  W21  1  0.583731  0.874327  0.497260  1
  W  W22  1  0.166250  0.999330  0.503588  1
  W  W23  1  0.250032  0.124930  0.500048  1
  W  W24  1  0.333524  0.249907  0.498537  1
  W  W25  1  0.416773  0.375047  0.497556  1
  W  W26  1  0.499879  0.500030  0.496863  1
  W  W27  1  0.583164  0.624888  0.496512  1
  W  W28  1  0.667090  0.749545  0.496840  1
  W  W29  1  0.751195  0.874084  0.498540  1
  W  W30  1  0.333471  0.999680  0.500659  1
  W  W31  1  0.416911  0.124470  0.498504  1
  W  W32  1  0.500180  0.249683  0.497505  1
  W  W33  1  0.583400  0.374898  0.497003  1
  W  W34  1  0.666735  0.499972  0.496999  1
  W  W35  1  0.750156  0.624830  0.497802  1
  W  W36  1  0.834637  0.749342  0.500168  1
  W  W37  1  0.917515  0.874648  0.504452  1
  W  W38  1  0.500266  0.999338  0.498208  1
  W  W39  1  0.583794  0.124376  0.497735  1
  W  W40  1  0.667057  0.249661  0.497540  1
  W  W41  1  0.750193  0.374936  0.497703  1
  W  W42  1  0.833291  0.500161  0.498716  1
  W  W43  1  0.917151  0.625619  0.502102  1
  W  W44  1  0.667402  0.999272  0.497978  1
  W  W45  1  0.750704  0.124576  0.498377  1
  W  W46  1  0.833728  0.249899  0.498641  1
  W  W47  1  0.916963  0.375204  0.499379  1
  W  W48  1  0.834651  0.999319  0.499927  1
  W  W49  1  0.917307  0.124846  0.499937  1
  S  S50  1  0.164351  0.912805  0.395388  1
  S  S51  1  0.083391  0.543681  0.392691  1
  S  S52  1  0.162839  0.670486  0.394652  1
  S  S53  1  0.243362  0.792389  0.394327  1
  S  S54  1  0.331086  0.915547  0.391631  1
  S  S55  1  0.083600  0.292047  0.389383  1
  S  S56  1  0.166383  0.417390  0.389405  1
  S  S57  1  0.248774  0.542948  0.389289  1
  S  S58  1  0.331510  0.667295  0.388918  1
  S  S59  1  0.414697  0.791511  0.387855  1
  S  S60  1  0.499610  0.916062  0.387387  1
  S  S61  1  0.084063  0.041171  0.391704  1
  S  S62  1  0.166634  0.166511  0.389587  1
  S  S63  1  0.249780  0.291765  0.388525  1
  S  S64  1  0.332837  0.417028  0.387748  1
  S  S65  1  0.415919  0.541896  0.386738  1
  S  S66  1  0.499344  0.666607  0.386086  1
  S  S67  1  0.583345  0.791227  0.386245  1
  S  S68  1  0.667928  0.915865  0.387218  1
  S  S69  1  0.248988  0.040501  0.390915  1
  S  S70  1  0.333037  0.166089  0.388401  1
  S  S71  1  0.416456  0.291398  0.387203  1
  S  S72  1  0.499842  0.416549  0.386393  1
  S  S73  1  0.583341  0.541493  0.385968  1
  S  S74  1  0.667155  0.666331  0.386142  1
  S  S75  1  0.752134  0.790933  0.387654  1
  S  S76  1  0.835900  0.915692  0.389990  1
  S  S77  1  0.416086  0.040761  0.388294  1
  S  S78  1  0.500077  0.165977  0.387293  1
  S  S79  1  0.583615  0.291203  0.386762  1
  S  S80  1  0.667010  0.416460  0.386522  1
  S  S81  1  0.750670  0.541623  0.386900  1
  S  S82  1  0.834930  0.666473  0.389022  1
  S  S83  1  0.923594  0.791650  0.390251  1
  S  S84  1  0.002984  0.913525  0.392263  1
  S  S85  1  0.583794  0.040813  0.387279  1
  S  S86  1  0.667368  0.165972  0.387234  1
  S  S87  1  0.750696  0.291403  0.387267  1
  S  S88  1  0.834126  0.416837  0.387905  1
  S  S89  1  0.917790  0.542673  0.390100  1
  S  S90  1  0.003115  0.669524  0.394667  1
  S  S91  1  0.751595  0.040846  0.388163  1
  S  S92  1  0.834414  0.166234  0.388281  1
  S  S93  1  0.917403  0.291788  0.388620  1
  S  S94  1  0.000543  0.417439  0.389532  1
  S  S95  1  0.918758  0.040786  0.390396  1
  S  S96  1  0.000787  0.166595  0.389679  1
  S  S97  1  0.082954  0.791696  0.626250  1
  S  S98  1  0.170945  0.918978  0.621147  1
  S  S99  1  0.083784  0.540562  0.613162  1
  S  S100  1  0.167970  0.666871  0.616570  1
  S  S101  1  0.250418  0.790541  0.615747  1
  S  S102  1  0.335352  0.916518  0.612013  1
  S  S103  1  0.083654  0.291865  0.610783  1
  S  S104  1  0.167312  0.416559  0.610942  1
  S  S105  1  0.250782  0.541966  0.610870  1
  S  S106  1  0.334038  0.666582  0.609871  1
  S  S107  1  0.417010  0.790975  0.609428  1
  S  S108  1  0.500972  0.915956  0.608813  1
  S  S109  1  0.083482  0.042501  0.613644  1
  S  S110  1  0.167282  0.167094  0.611211  1
  S  S111  1  0.250724  0.291854  0.609828  1
  S  S112  1  0.333971  0.416970  0.608838  1
  S  S113  1  0.417095  0.541814  0.608310  1
  S  S114  1  0.500185  0.666483  0.607763  1
  S  S115  1  0.583480  0.790946  0.607544  1
  S  S116  1  0.666981  0.915782  0.608405  1
  S  S117  1  0.250921  0.042312  0.611831  1
  S  S118  1  0.334132  0.166684  0.609568  1
  S  S119  1  0.417197  0.291709  0.608408  1
  S  S120  1  0.500264  0.416793  0.607738  1
  S  S121  1  0.583266  0.541681  0.607384  1
  S  S122  1  0.666208  0.666397  0.607695  1
  S  S123  1  0.749910  0.790572  0.608972  1
  S  S124  1  0.832508  0.916438  0.611443  1
  S  S125  1  0.417710  0.041435  0.609845  1
  S  S126  1  0.500607  0.166403  0.608412  1
  S  S127  1  0.583587  0.291550  0.607823  1
  S  S128  1  0.666490  0.416670  0.607793  1
  S  S129  1  0.749366  0.541610  0.608630  1
  S  S130  1  0.832084  0.666585  0.610694  1
  S  S131  1  0.914428  0.792283  0.616227  1
  S  S132  1  0.997011  0.917976  0.618522  1
  S  S133  1  0.583945  0.041026  0.608524  1
  S  S134  1  0.666915  0.166326  0.608417  1
  S  S135  1  0.749913  0.291653  0.608553  1
  S  S136  1  0.832900  0.416648  0.609191  1
  S  S137  1  0.915591  0.541134  0.611248  1
  S  S138  1  0.998970  0.663049  0.620054  1
  S  S139  1  0.750250  0.041255  0.609243  1
  S  S140  1  0.833360  0.166647  0.609647  1
  S  S141  1  0.916468  0.291780  0.610019  1
  S  S142  1  0.999817  0.416442  0.611246  1
  S  S143  1  0.917003  0.042017  0.611682  1
  S  S144  1  1.000056  0.167088  0.611089  1
