# 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  0.057905  0.807548  0.368262  1
  W  W2  1  0.001574  0.747789  0.515464  1
  W  W3  1  0.085543  0.875950  0.517822  1
  W  W4  1  0.000064  0.500030  0.501489  1
  W  W5  1  0.083018  0.626208  0.506787  1
  W  W6  1  0.161954  0.751708  0.510549  1
  W  W7  1  0.248656  0.874607  0.506243  1
  W  W8  1  0.000337  0.250269  0.500057  1
  W  W9  1  0.083629  0.375378  0.500323  1
  W  W10  1  0.167037  0.500243  0.501168  1
  W  W11  1  0.249019  0.625843  0.501384  1
  W  W12  1  0.331882  0.750162  0.500361  1
  W  W13  1  0.416746  0.874373  0.499042  1
  W  W14  1  0.001364  0.999811  0.503743  1
  W  W15  1  0.083761  0.125204  0.501393  1
  W  W16  1  0.166923  0.250234  0.499928  1
  W  W17  1  0.250211  0.375164  0.499051  1
  W  W18  1  0.333224  0.500454  0.498290  1
  W  W19  1  0.416406  0.624985  0.497459  1
  W  W20  1  0.499536  0.749635  0.496584  1
  W  W21  1  0.583720  0.874393  0.496854  1
  W  W22  1  0.166256  0.999421  0.504064  1
  W  W23  1  0.250138  0.124956  0.500134  1
  W  W24  1  0.333624  0.249988  0.498337  1
  W  W25  1  0.416786  0.375039  0.497260  1
  W  W26  1  0.499905  0.499932  0.496456  1
  W  W27  1  0.583187  0.624804  0.495975  1
  W  W28  1  0.667004  0.749493  0.496397  1
  W  W29  1  0.751092  0.874082  0.498423  1
  W  W30  1  0.333554  0.999780  0.500749  1
  W  W31  1  0.416931  0.124626  0.498300  1
  W  W32  1  0.500196  0.249708  0.497170  1
  W  W33  1  0.583440  0.374911  0.496586  1
  W  W34  1  0.666646  0.499882  0.496519  1
  W  W35  1  0.750087  0.624732  0.497504  1
  W  W36  1  0.834630  0.749303  0.500328  1
  W  W37  1  0.917431  0.874672  0.504907  1
  W  W38  1  0.500281  0.999387  0.497955  1
  W  W39  1  0.583771  0.124566  0.497464  1
  W  W40  1  0.666961  0.249764  0.497278  1
  W  W41  1  0.750144  0.374887  0.497396  1
  W  W42  1  0.833342  0.500067  0.498499  1
  W  W43  1  0.917080  0.625553  0.502324  1
  W  W44  1  0.667327  0.999395  0.497765  1
  W  W45  1  0.750597  0.124663  0.498311  1
  W  W46  1  0.833691  0.250029  0.498599  1
  W  W47  1  0.916910  0.375177  0.499288  1
  W  W48  1  0.834564  0.999449  0.500049  1
  W  W49  1  0.917233  0.124956  0.500133  1
  S  S50  1  0.164312  0.912795  0.396093  1
  S  S51  1  0.083431  0.543690  0.392977  1
  S  S52  1  0.162807  0.670512  0.395232  1
  S  S53  1  0.243200  0.792366  0.394800  1
  S  S54  1  0.330950  0.915619  0.391780  1
  S  S55  1  0.083571  0.292074  0.389344  1
  S  S56  1  0.166510  0.417388  0.389371  1
  S  S57  1  0.248784  0.542880  0.389444  1
  S  S58  1  0.331311  0.667272  0.389021  1
  S  S59  1  0.414553  0.791503  0.387711  1
  S  S60  1  0.499510  0.916105  0.387081  1
  S  S61  1  0.084027  0.041208  0.392184  1
  S  S62  1  0.166653  0.166542  0.389719  1
  S  S63  1  0.249784  0.291712  0.388290  1
  S  S64  1  0.332811  0.417021  0.387436  1
  S  S65  1  0.415907  0.541816  0.386427  1
  S  S66  1  0.499216  0.666473  0.385650  1
  S  S67  1  0.583269  0.791266  0.385788  1
  S  S68  1  0.667989  0.915989  0.386956  1
  S  S69  1  0.248923  0.040481  0.391130  1
  S  S70  1  0.332968  0.166180  0.388182  1
  S  S71  1  0.416515  0.291446  0.386741  1
  S  S72  1  0.499826  0.416439  0.385856  1
  S  S73  1  0.583255  0.541392  0.385354  1
  S  S74  1  0.667213  0.666265  0.385648  1
  S  S75  1  0.752253  0.790894  0.387545  1
  S  S76  1  0.835958  0.915761  0.390221  1
  S  S77  1  0.416062  0.040885  0.388131  1
  S  S78  1  0.500048  0.166031  0.386828  1
  S  S79  1  0.583554  0.291252  0.386233  1
  S  S80  1  0.667067  0.416384  0.385943  1
  S  S81  1  0.750713  0.541483  0.386548  1
  S  S82  1  0.835010  0.666467  0.389074  1
  S  S83  1  0.923738  0.791662  0.390851  1
  S  S84  1  0.003077  0.913366  0.392889  1
  S  S85  1  0.583731  0.040992  0.386988  1
  S  S86  1  0.667408  0.166112  0.386910  1
  S  S87  1  0.750685  0.291349  0.386911  1
  S  S88  1  0.834130  0.416770  0.387584  1
  S  S89  1  0.917948  0.542672  0.390122  1
  S  S90  1  0.003228  0.669600  0.395327  1
  S  S91  1  0.751615  0.040945  0.388069  1
  S  S92  1  0.834379  0.166349  0.388299  1
  S  S93  1  0.917470  0.291786  0.388513  1
  S  S94  1  0.000615  0.417355  0.389490  1
  S  S95  1  0.918843  0.040847  0.390698  1
  S  S96  1  0.000780  0.166593  0.389835  1
  S  S97  1  0.082919  0.791685  0.626984  1
  S  S98  1  0.171130  0.919066  0.621587  1
  S  S99  1  0.083796  0.540318  0.613464  1
  S  S100  1  0.168077  0.666673  0.617124  1
  S  S101  1  0.250658  0.790527  0.616203  1
  S  S102  1  0.335583  0.916617  0.612128  1
  S  S103  1  0.083671  0.291918  0.610907  1
  S  S104  1  0.167516  0.416420  0.611043  1
  S  S105  1  0.250964  0.541730  0.611040  1
  S  S106  1  0.334204  0.666488  0.609956  1
  S  S107  1  0.417251  0.790951  0.609246  1
  S  S108  1  0.501058  0.915976  0.608546  1
  S  S109  1  0.083453  0.042683  0.614014  1
  S  S110  1  0.167441  0.167244  0.611347  1
  S  S111  1  0.250877  0.291806  0.609846  1
  S  S112  1  0.334091  0.416879  0.608825  1
  S  S113  1  0.417318  0.541710  0.608162  1
  S  S114  1  0.500277  0.666379  0.607322  1
  S  S115  1  0.583397  0.790954  0.607030  1
  S  S116  1  0.666848  0.915868  0.608132  1
  S  S117  1  0.251095  0.042419  0.612071  1
  S  S118  1  0.334250  0.166864  0.609548  1
  S  S119  1  0.417360  0.291776  0.608287  1
  S  S120  1  0.500334  0.416708  0.607494  1
  S  S121  1  0.583231  0.541631  0.606975  1
  S  S122  1  0.666104  0.666327  0.607238  1
  S  S123  1  0.749619  0.790494  0.608759  1
  S  S124  1  0.832209  0.916533  0.611524  1
  S  S125  1  0.417916  0.041632  0.609736  1
  S  S126  1  0.500629  0.166523  0.608299  1
  S  S127  1  0.583480  0.291665  0.607648  1
  S  S128  1  0.666472  0.416665  0.607526  1
  S  S129  1  0.749229  0.541436  0.608275  1
  S  S130  1  0.831822  0.666438  0.610680  1
  S  S131  1  0.914116  0.792310  0.616737  1
  S  S132  1  0.996832  0.918034  0.619067  1
  S  S133  1  0.583864  0.041224  0.608299  1
  S  S134  1  0.666815  0.166532  0.608338  1
  S  S135  1  0.749754  0.291700  0.608495  1
  S  S136  1  0.832746  0.416595  0.609059  1
  S  S137  1  0.915518  0.540956  0.611274  1
  S  S138  1  0.998868  0.662762  0.620527  1
  S  S139  1  0.750044  0.041370  0.609226  1
  S  S140  1  0.833152  0.166843  0.609716  1
  S  S141  1  0.916440  0.291856  0.610104  1
  S  S142  1  0.999804  0.416270  0.611294  1
  S  S143  1  0.916860  0.042176  0.611912  1
  S  S144  1  0.999980  0.167201  0.611336  1
