# generated using pymatgen
data_TaW47S96
_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   TaW47S96
_chemical_formula_sum   'Ta1 W47 S96'
_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  -0.000000  0.750005  0.500000  1
  W  W2  1  0.083833  0.875473  0.500000  1
  W  W3  1  -0.000000  0.499796  0.500000  1
  W  W4  1  0.083561  0.624396  0.500000  1
  W  W5  1  0.167393  0.750142  0.500000  1
  W  W6  1  0.250217  0.875108  0.500000  1
  W  W7  1  -0.000000  0.249932  0.500000  1
  W  W8  1  0.083333  0.374915  0.500000  1
  W  W9  1  0.166641  0.499761  0.500000  1
  W  W10  1  0.249975  0.625036  0.500000  1
  W  W11  1  0.333576  0.750154  0.500000  1
  W  W12  1  0.416739  0.875054  0.500000  1
  W  W13  1  -0.000000  -0.000048  0.500000  1
  W  W14  1  0.083344  0.124936  0.500000  1
  W  W15  1  0.166655  0.249949  0.500000  1
  W  W16  1  0.249956  0.374962  0.500000  1
  W  W17  1  0.333294  0.500039  0.500000  1
  W  W18  1  0.416650  0.625078  0.500000  1
  W  W19  1  0.500000  0.750111  0.500000  1
  W  W20  1  0.583261  0.875054  0.500000  1
  W  W21  1  0.166934  0.000097  0.500000  1
  W  W22  1  0.250048  0.124974  0.500000  1
  W  W23  1  0.333329  0.249995  0.500000  1
  W  W24  1  0.416639  0.375020  0.500000  1
  W  W25  1  0.500000  0.500069  0.500000  1
  W  W26  1  0.583350  0.625078  0.500000  1
  W  W27  1  0.666424  0.750154  0.500000  1
  W  W28  1  0.749783  0.875108  0.500000  1
  W  W29  1  0.333398  0.000028  0.500000  1
  W  W30  1  0.416682  0.124987  0.500000  1
  W  W31  1  0.500000  0.250003  0.500000  1
  W  W32  1  0.583361  0.375020  0.500000  1
  W  W33  1  0.666706  0.500039  0.500000  1
  W  W34  1  0.750025  0.625036  0.500000  1
  W  W35  1  0.832607  0.750142  0.500000  1
  W  W36  1  0.916167  0.875473  0.500000  1
  W  W37  1  0.500000  0.000002  0.500000  1
  W  W38  1  0.583318  0.124987  0.500000  1
  W  W39  1  0.666671  0.249995  0.500000  1
  W  W40  1  0.750044  0.374962  0.500000  1
  W  W41  1  0.833359  0.499761  0.500000  1
  W  W42  1  0.916439  0.624396  0.500000  1
  W  W43  1  0.666602  0.000028  0.500000  1
  W  W44  1  0.749952  0.124974  0.500000  1
  W  W45  1  0.833345  0.249949  0.500000  1
  W  W46  1  0.916667  0.374915  0.500000  1
  W  W47  1  0.833066  0.000097  0.500000  1
  W  W48  1  0.916656  0.124936  0.500000  1
  S  S49  1  0.084859  0.792429  0.388231  1
  S  S50  1  0.167016  0.916948  0.389251  1
  S  S51  1  0.083447  0.541272  0.389246  1
  S  S52  1  0.166662  0.666676  0.389561  1
  S  S53  1  0.250467  0.791783  0.389249  1
  S  S54  1  0.333423  0.916705  0.389365  1
  S  S55  1  0.083310  0.291612  0.389427  1
  S  S56  1  0.166662  0.416537  0.389353  1
  S  S57  1  0.249951  0.541679  0.389432  1
  S  S58  1  0.333317  0.666722  0.389421  1
  S  S59  1  0.416786  0.791748  0.389330  1
  S  S60  1  0.500000  0.916703  0.389375  1
  S  S61  1  0.083358  0.041609  0.389431  1
  S  S62  1  0.166669  0.166612  0.389448  1
  S  S63  1  0.249980  0.291649  0.389442  1
  S  S64  1  0.333290  0.416690  0.389459  1
  S  S65  1  0.416643  0.541723  0.389452  1
  S  S66  1  0.500000  0.666735  0.389435  1
  S  S67  1  0.583214  0.791748  0.389330  1
  S  S68  1  0.666577  0.916705  0.389365  1
  S  S69  1  0.250124  0.041720  0.389344  1
  S  S70  1  0.333335  0.166655  0.389443  1
  S  S71  1  0.416665  0.291672  0.389455  1
  S  S72  1  0.500000  0.416713  0.389476  1
  S  S73  1  0.583357  0.541723  0.389452  1
  S  S74  1  0.666683  0.666722  0.389421  1
  S  S75  1  0.749533  0.791783  0.389249  1
  S  S76  1  0.832984  0.916948  0.389251  1
  S  S77  1  0.416698  0.041655  0.389415  1
  S  S78  1  0.500000  0.166664  0.389449  1
  S  S79  1  0.583335  0.291672  0.389455  1
  S  S80  1  0.666710  0.416690  0.389459  1
  S  S81  1  0.750049  0.541679  0.389432  1
  S  S82  1  0.833338  0.666676  0.389561  1
  S  S83  1  0.915141  0.792429  0.388231  1
  S  S84  1  -0.000000  0.916650  0.389561  1
  S  S85  1  0.583302  0.041655  0.389415  1
  S  S86  1  0.666665  0.166655  0.389443  1
  S  S87  1  0.750020  0.291649  0.389442  1
  S  S88  1  0.833338  0.416537  0.389353  1
  S  S89  1  0.916553  0.541272  0.389246  1
  S  S90  1  -0.000000  0.665143  0.388240  1
  S  S91  1  0.749876  0.041720  0.389344  1
  S  S92  1  0.833331  0.166612  0.389448  1
  S  S93  1  0.916690  0.291612  0.389427  1
  S  S94  1  0.000000  0.416571  0.389381  1
  S  S95  1  0.916642  0.041609  0.389431  1
  S  S96  1  -0.000000  0.166604  0.389443  1
  S  S97  1  0.084859  0.792429  0.611769  1
  S  S98  1  0.167016  0.916948  0.610749  1
  S  S99  1  0.083447  0.541272  0.610754  1
  S  S100  1  0.166662  0.666676  0.610439  1
  S  S101  1  0.250467  0.791783  0.610751  1
  S  S102  1  0.333423  0.916705  0.610635  1
  S  S103  1  0.083310  0.291612  0.610573  1
  S  S104  1  0.166662  0.416537  0.610647  1
  S  S105  1  0.249951  0.541679  0.610568  1
  S  S106  1  0.333317  0.666722  0.610579  1
  S  S107  1  0.416786  0.791748  0.610670  1
  S  S108  1  0.500000  0.916703  0.610625  1
  S  S109  1  0.083358  0.041609  0.610569  1
  S  S110  1  0.166669  0.166612  0.610552  1
  S  S111  1  0.249980  0.291649  0.610558  1
  S  S112  1  0.333290  0.416690  0.610541  1
  S  S113  1  0.416643  0.541723  0.610548  1
  S  S114  1  0.500000  0.666735  0.610565  1
  S  S115  1  0.583214  0.791748  0.610670  1
  S  S116  1  0.666577  0.916705  0.610635  1
  S  S117  1  0.250124  0.041720  0.610656  1
  S  S118  1  0.333335  0.166655  0.610557  1
  S  S119  1  0.416665  0.291672  0.610545  1
  S  S120  1  0.500000  0.416713  0.610524  1
  S  S121  1  0.583357  0.541723  0.610548  1
  S  S122  1  0.666683  0.666722  0.610579  1
  S  S123  1  0.749533  0.791783  0.610751  1
  S  S124  1  0.832984  0.916948  0.610749  1
  S  S125  1  0.416698  0.041655  0.610585  1
  S  S126  1  0.500000  0.166664  0.610551  1
  S  S127  1  0.583335  0.291672  0.610545  1
  S  S128  1  0.666710  0.416690  0.610541  1
  S  S129  1  0.750049  0.541679  0.610568  1
  S  S130  1  0.833338  0.666676  0.610439  1
  S  S131  1  0.915141  0.792429  0.611769  1
  S  S132  1  -0.000000  0.916650  0.610439  1
  S  S133  1  0.583302  0.041655  0.610585  1
  S  S134  1  0.666665  0.166655  0.610557  1
  S  S135  1  0.750020  0.291649  0.610558  1
  S  S136  1  0.833338  0.416537  0.610647  1
  S  S137  1  0.916553  0.541272  0.610754  1
  S  S138  1  0.000000  0.665143  0.611760  1
  S  S139  1  0.749876  0.041720  0.610656  1
  S  S140  1  0.833331  0.166612  0.610552  1
  S  S141  1  0.916690  0.291612  0.610573  1
  S  S142  1  0.000000  0.416571  0.610619  1
  S  S143  1  0.916642  0.041609  0.610569  1
  S  S144  1  0.000000  0.166604  0.610557  1
