# generated using pymatgen
data_TaW48S95
_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   TaW48S95
_chemical_formula_sum   'Ta1 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
  Ta  Ta1  1  0.083333  0.763713  0.381141  1
  W  W2  1  0.998474  0.750236  0.520696  1
  W  W3  1  0.083333  0.869618  0.509707  1
  W  W4  1  0.999882  0.501327  0.499369  1
  W  W5  1  0.083333  0.625379  0.506683  1
  W  W6  1  0.168193  0.750236  0.520695  1
  W  W7  1  0.249223  0.874799  0.508318  1
  W  W8  1  1.000033  0.250480  0.496053  1
  W  W9  1  0.083334  0.375883  0.496720  1
  W  W10  1  0.166785  0.501327  0.499367  1
  W  W11  1  0.249783  0.626546  0.503912  1
  W  W12  1  0.332449  0.749897  0.506135  1
  W  W13  1  0.416860  0.875086  0.503045  1
  W  W14  1  0.000380  0.998761  0.502215  1
  W  W15  1  0.083333  0.124858  0.498316  1
  W  W16  1  0.166634  0.250480  0.496053  1
  W  W17  1  0.249874  0.375819  0.495785  1
  W  W18  1  0.333262  0.500768  0.497374  1
  W  W19  1  0.416598  0.625414  0.500369  1
  W  W20  1  0.499851  0.749993  0.501634  1
  W  W21  1  0.583333  0.874848  0.501257  1
  W  W22  1  0.166286  0.998761  0.502216  1
  W  W23  1  0.249350  0.124772  0.497545  1
  W  W24  1  0.333007  0.250240  0.494781  1
  W  W25  1  0.416582  0.375567  0.494188  1
  W  W26  1  0.499996  0.500454  0.496010  1
  W  W27  1  0.583333  0.625089  0.499050  1
  W  W28  1  0.666815  0.749993  0.501635  1
  W  W29  1  0.749807  0.875086  0.503045  1
  W  W30  1  0.332906  0.000034  0.500844  1
  W  W31  1  0.416520  0.125064  0.496195  1
  W  W32  1  0.499776  0.250302  0.493498  1
  W  W33  1  0.583334  0.375312  0.493436  1
  W  W34  1  0.666671  0.500454  0.496011  1
  W  W35  1  0.750069  0.625414  0.500370  1
  W  W36  1  0.834218  0.749897  0.506136  1
  W  W37  1  0.917444  0.874799  0.508318  1
  W  W38  1  0.499648  0.999893  0.499075  1
  W  W39  1  0.583333  0.124903  0.495473  1
  W  W40  1  0.666891  0.250302  0.493498  1
  W  W41  1  0.750085  0.375567  0.494189  1
  W  W42  1  0.833405  0.500768  0.497376  1
  W  W43  1  0.916884  0.626546  0.503914  1
  W  W44  1  0.667018  0.999893  0.499075  1
  W  W45  1  0.750147  0.125064  0.496194  1
  W  W46  1  0.833659  0.250239  0.494782  1
  W  W47  1  0.916793  0.375819  0.495787  1
  W  W48  1  0.833760  0.000034  0.500844  1
  W  W49  1  0.917317  0.124772  0.497544  1
  S  S50  1  0.164739  0.911679  0.395949  1
  S  S51  1  0.083333  0.544368  0.390745  1
  S  S52  1  0.162819  0.671655  0.393039  1
  S  S53  1  0.245140  0.792087  0.399566  1
  S  S54  1  0.331537  0.915072  0.393811  1
  S  S55  1  0.083333  0.292497  0.385648  1
  S  S56  1  0.166308  0.418810  0.386605  1
  S  S57  1  0.249305  0.544824  0.389499  1
  S  S58  1  0.332278  0.668371  0.392464  1
  S  S59  1  0.414678  0.791532  0.393078  1
  S  S60  1  0.499457  0.915634  0.390244  1
  S  S61  1  0.083333  0.039505  0.390427  1
  S  S62  1  0.166135  0.166117  0.386668  1
  S  S63  1  0.249421  0.292373  0.384870  1
  S  S64  1  0.332643  0.418186  0.385002  1
  S  S65  1  0.416083  0.543412  0.387056  1
  S  S66  1  0.499585  0.667608  0.389505  1
  S  S67  1  0.583333  0.791513  0.390793  1
  S  S68  1  0.667210  0.915634  0.390244  1
  S  S69  1  0.248896  0.039723  0.389525  1
  S  S70  1  0.332390  0.165846  0.385711  1
  S  S71  1  0.415937  0.292037  0.383491  1
  S  S72  1  0.499727  0.417864  0.383722  1
  S  S73  1  0.583334  0.542992  0.386053  1
  S  S74  1  0.667083  0.667607  0.389506  1
  S  S75  1  0.751987  0.791531  0.393078  1
  S  S76  1  0.835130  0.915072  0.393811  1
  S  S77  1  0.415763  0.040351  0.388035  1
  S  S78  1  0.499673  0.165968  0.384463  1
  S  S79  1  0.583333  0.291834  0.382788  1
  S  S80  1  0.666940  0.417864  0.383722  1
  S  S81  1  0.750585  0.543412  0.387057  1
  S  S82  1  0.834388  0.668371  0.392465  1
  S  S83  1  0.921527  0.792087  0.399566  1
  S  S84  1  0.001928  0.911678  0.395948  1
  S  S85  1  0.583333  0.040200  0.387359  1
  S  S86  1  0.666993  0.165968  0.384462  1
  S  S87  1  0.750730  0.292037  0.383492  1
  S  S88  1  0.834025  0.418186  0.385004  1
  S  S89  1  0.917362  0.544825  0.389501  1
  S  S90  1  0.003847  0.671654  0.393039  1
  S  S91  1  0.750902  0.040350  0.388034  1
  S  S92  1  0.834277  0.165846  0.385711  1
  S  S93  1  0.917246  0.292374  0.384871  1
  S  S94  1  0.000358  0.418810  0.386606  1
  S  S95  1  0.917770  0.039722  0.389524  1
  S  S96  1  0.000532  0.166117  0.386668  1
  S  S97  1  0.083333  0.791346  0.630171  1
  S  S98  1  0.165576  0.917275  0.617255  1
  S  S99  1  0.083334  0.540027  0.612388  1
  S  S100  1  0.166766  0.662817  0.621251  1
  S  S101  1  0.254760  0.794053  0.623776  1
  S  S102  1  0.334748  0.918320  0.614439  1
  S  S103  1  0.083334  0.292194  0.606736  1
  S  S104  1  0.166987  0.416685  0.607824  1
  S  S105  1  0.251123  0.541327  0.610712  1
  S  S106  1  0.334267  0.665493  0.614510  1
  S  S107  1  0.417928  0.791686  0.614107  1
  S  S108  1  0.500670  0.917576  0.611964  1
  S  S109  1  0.083333  0.042468  0.611114  1
  S  S110  1  0.166591  0.167581  0.607823  1
  S  S111  1  0.250296  0.292208  0.605953  1
  S  S112  1  0.333805  0.416544  0.606285  1
  S  S113  1  0.417181  0.540896  0.608608  1
  S  S114  1  0.500514  0.666073  0.611200  1
  S  S115  1  0.583333  0.791571  0.612263  1
  S  S116  1  0.665996  0.917576  0.611964  1
  S  S117  1  0.249766  0.042594  0.610791  1
  S  S118  1  0.333331  0.167389  0.606401  1
  S  S119  1  0.416790  0.292082  0.604389  1
  S  S120  1  0.500257  0.416386  0.604922  1
  S  S121  1  0.583333  0.540858  0.607755  1
  S  S122  1  0.666152  0.666073  0.611201  1
  S  S123  1  0.748738  0.791687  0.614108  1
  S  S124  1  0.831919  0.918320  0.614439  1
  S  S125  1  0.416899  0.043012  0.609241  1
  S  S126  1  0.500180  0.167618  0.605261  1
  S  S127  1  0.583333  0.291950  0.603669  1
  S  S128  1  0.666409  0.416386  0.604923  1
  S  S129  1  0.749485  0.540896  0.608609  1
  S  S130  1  0.832400  0.665493  0.614512  1
  S  S131  1  0.911906  0.794053  0.623776  1
  S  S132  1  0.001091  0.917275  0.617254  1
  S  S133  1  0.583333  0.042681  0.608167  1
  S  S134  1  0.666487  0.167618  0.605261  1
  S  S135  1  0.749877  0.292081  0.604389  1
  S  S136  1  0.832862  0.416543  0.606287  1
  S  S137  1  0.915544  0.541327  0.610715  1
  S  S138  1  0.999901  0.662817  0.621252  1
  S  S139  1  0.749768  0.043012  0.609241  1
  S  S140  1  0.833335  0.167388  0.606401  1
  S  S141  1  0.916371  0.292208  0.605954  1
  S  S142  1  0.999681  0.416685  0.607826  1
  S  S143  1  0.916900  0.042594  0.610790  1
  S  S144  1  1.000075  0.167580  0.607823  1
