# 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  0.083340  0.762483  0.377945  1
  W  W2  1  0.998477  0.750362  0.518346  1
  W  W3  1  0.083333  0.869610  0.507739  1
  W  W4  1  0.000056  0.501442  0.498775  1
  W  W5  1  0.083334  0.625256  0.504956  1
  W  W6  1  0.168193  0.750361  0.518351  1
  W  W7  1  0.249099  0.874384  0.506903  1
  W  W8  1  0.000207  0.250336  0.495978  1
  W  W9  1  0.083333  0.375933  0.496553  1
  W  W10  1  0.166611  0.501442  0.498775  1
  W  W11  1  0.249970  0.626451  0.502856  1
  W  W12  1  0.332303  0.749968  0.505296  1
  W  W13  1  0.416771  0.875086  0.503166  1
  W  W14  1  0.000417  0.998535  0.500787  1
  W  W15  1  0.083333  0.124927  0.497494  1
  W  W16  1  0.166459  0.250336  0.495978  1
  W  W17  1  0.250085  0.375765  0.496033  1
  W  W18  1  0.333177  0.500889  0.497555  1
  W  W19  1  0.416464  0.625544  0.500473  1
  W  W20  1  0.500006  0.749966  0.502095  1
  W  W21  1  0.583333  0.875186  0.502184  1
  W  W22  1  0.166249  0.998535  0.500784  1
  W  W23  1  0.249462  0.124537  0.497353  1
  W  W24  1  0.332965  0.250423  0.495565  1
  W  W25  1  0.416358  0.375617  0.495351  1
  W  W26  1  0.500225  0.500498  0.497044  1
  W  W27  1  0.583334  0.625369  0.499796  1
  W  W28  1  0.666661  0.749966  0.502097  1
  W  W29  1  0.749895  0.875086  0.503170  1
  W  W30  1  0.332768  0.000199  0.500693  1
  W  W31  1  0.416320  0.125015  0.497290  1
  W  W32  1  0.499982  0.250275  0.495175  1
  W  W33  1  0.583333  0.375566  0.495054  1
  W  W34  1  0.666442  0.500498  0.497044  1
  W  W35  1  0.750204  0.625544  0.500473  1
  W  W36  1  0.834364  0.749968  0.505298  1
  W  W37  1  0.917567  0.874384  0.506907  1
  W  W38  1  0.499759  0.999848  0.500259  1
  W  W39  1  0.583333  0.125182  0.497189  1
  W  W40  1  0.666684  0.250275  0.495175  1
  W  W41  1  0.750309  0.375617  0.495351  1
  W  W42  1  0.833490  0.500890  0.497555  1
  W  W43  1  0.916698  0.626451  0.502854  1
  W  W44  1  0.666907  0.999848  0.500261  1
  W  W45  1  0.750345  0.125015  0.497291  1
  W  W46  1  0.833700  0.250423  0.495566  1
  W  W47  1  0.916581  0.375765  0.496033  1
  W  W48  1  0.833897  0.000198  0.500696  1
  W  W49  1  0.917204  0.124537  0.497355  1
  S  S50  1  0.164937  0.911567  0.394191  1
  S  S51  1  0.083334  0.544075  0.389443  1
  S  S52  1  0.163031  0.671262  0.391014  1
  S  S53  1  0.245581  0.791950  0.397581  1
  S  S54  1  0.331828  0.915286  0.393358  1
  S  S55  1  0.083333  0.292577  0.385494  1
  S  S56  1  0.166599  0.418597  0.386489  1
  S  S57  1  0.249439  0.544542  0.388857  1
  S  S58  1  0.332623  0.668350  0.391700  1
  S  S59  1  0.415195  0.791573  0.393026  1
  S  S60  1  0.499520  0.915857  0.390954  1
  S  S61  1  0.083332  0.039705  0.389156  1
  S  S62  1  0.166492  0.166078  0.386263  1
  S  S63  1  0.249500  0.292270  0.385190  1
  S  S64  1  0.332910  0.418220  0.385434  1
  S  S65  1  0.416492  0.543264  0.387594  1
  S  S66  1  0.499655  0.667651  0.389898  1
  S  S67  1  0.583334  0.791939  0.391475  1
  S  S68  1  0.667148  0.915857  0.390957  1
  S  S69  1  0.249128  0.039739  0.388735  1
  S  S70  1  0.332742  0.166144  0.386293  1
  S  S71  1  0.416400  0.291989  0.384793  1
  S  S72  1  0.499691  0.417778  0.385060  1
  S  S73  1  0.583334  0.543192  0.386982  1
  S  S74  1  0.667012  0.667651  0.389899  1
  S  S75  1  0.751471  0.791574  0.393029  1
  S  S76  1  0.834837  0.915285  0.393362  1
  S  S77  1  0.416267  0.040445  0.388768  1
  S  S78  1  0.499671  0.166024  0.386006  1
  S  S79  1  0.583333  0.292091  0.384495  1
  S  S80  1  0.666976  0.417778  0.385061  1
  S  S81  1  0.750175  0.543264  0.387595  1
  S  S82  1  0.834044  0.668352  0.391701  1
  S  S83  1  0.921083  0.791951  0.397583  1
  S  S84  1  0.001727  0.911566  0.394195  1
  S  S85  1  0.583333  0.040629  0.388822  1
  S  S86  1  0.666996  0.166024  0.386006  1
  S  S87  1  0.750267  0.291989  0.384794  1
  S  S88  1  0.833757  0.418220  0.385434  1
  S  S89  1  0.917229  0.544542  0.388856  1
  S  S90  1  0.003639  0.671265  0.391011  1
  S  S91  1  0.750400  0.040444  0.388771  1
  S  S92  1  0.833924  0.166144  0.386294  1
  S  S93  1  0.917166  0.292270  0.385191  1
  S  S94  1  0.000067  0.418597  0.386489  1
  S  S95  1  0.917537  0.039738  0.388737  1
  S  S96  1  0.000173  0.166078  0.386264  1
  S  S97  1  0.083334  0.791283  0.627874  1
  S  S98  1  0.165309  0.916918  0.615679  1
  S  S99  1  0.083333  0.540451  0.611685  1
  S  S100  1  0.166586  0.663146  0.619418  1
  S  S101  1  0.254223  0.793811  0.622512  1
  S  S102  1  0.334065  0.918204  0.613874  1
  S  S103  1  0.083333  0.292291  0.606672  1
  S  S104  1  0.166980  0.416877  0.607582  1
  S  S105  1  0.250707  0.541616  0.610356  1
  S  S106  1  0.333786  0.665735  0.614059  1
  S  S107  1  0.417587  0.791554  0.614022  1
  S  S108  1  0.500217  0.917380  0.612881  1
  S  S109  1  0.083334  0.042218  0.609739  1
  S  S110  1  0.166532  0.167224  0.607454  1
  S  S111  1  0.249808  0.292158  0.606303  1
  S  S112  1  0.333462  0.416919  0.606977  1
  S  S113  1  0.416996  0.541100  0.609000  1
  S  S114  1  0.500151  0.666140  0.611782  1
  S  S115  1  0.583333  0.791741  0.612931  1
  S  S116  1  0.666446  0.917380  0.612884  1
  S  S117  1  0.249160  0.042189  0.610320  1
  S  S118  1  0.332845  0.167433  0.606986  1
  S  S119  1  0.416660  0.292083  0.605635  1
  S  S120  1  0.499920  0.416554  0.606272  1
  S  S121  1  0.583334  0.541289  0.608826  1
  S  S122  1  0.666517  0.666138  0.611784  1
  S  S123  1  0.749079  0.791554  0.614025  1
  S  S124  1  0.832602  0.918204  0.613877  1
  S  S125  1  0.416534  0.042749  0.610013  1
  S  S126  1  0.499760  0.167501  0.606890  1
  S  S127  1  0.583333  0.292233  0.605430  1
  S  S128  1  0.666747  0.416554  0.606272  1
  S  S129  1  0.749672  0.541100  0.609000  1
  S  S130  1  0.832883  0.665735  0.614058  1
  S  S131  1  0.912446  0.793809  0.622511  1
  S  S132  1  0.001358  0.916918  0.615683  1
  S  S133  1  0.583332  0.042767  0.609582  1
  S  S134  1  0.666905  0.167501  0.606890  1
  S  S135  1  0.750006  0.292083  0.605635  1
  S  S136  1  0.833205  0.416919  0.606977  1
  S  S137  1  0.915960  0.541617  0.610355  1
  S  S138  1  0.000082  0.663149  0.619415  1
  S  S139  1  0.750132  0.042750  0.610016  1
  S  S140  1  0.833821  0.167433  0.606987  1
  S  S141  1  0.916859  0.292158  0.606303  1
  S  S142  1  0.999687  0.416878  0.607582  1
  S  S143  1  0.917507  0.042189  0.610324  1
  S  S144  1  0.000134  0.167224  0.607454  1
