# 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  0.749996  0.500000  1
  W  W2  1  0.083892  0.875227  0.500000  1
  W  W3  1  -0.000000  0.500058  0.500000  1
  W  W4  1  0.083297  0.624474  0.500000  1
  W  W5  1  0.167193  0.750291  0.500000  1
  W  W6  1  0.249990  0.874964  0.500000  1
  W  W7  1  -0.000000  0.249991  0.500000  1
  W  W8  1  0.083469  0.374981  0.500000  1
  W  W9  1  0.166633  0.499889  0.500000  1
  W  W10  1  0.250046  0.624995  0.500000  1
  W  W11  1  0.333475  0.750078  0.500000  1
  W  W12  1  0.416782  0.874876  0.500000  1
  W  W13  1  -0.000000  0.000035  0.500000  1
  W  W14  1  0.083187  0.124830  0.500000  1
  W  W15  1  0.166644  0.250157  0.500000  1
  W  W16  1  0.249759  0.374983  0.500000  1
  W  W17  1  0.333238  0.500235  0.500000  1
  W  W18  1  0.416473  0.625027  0.500000  1
  W  W19  1  0.500000  0.750186  0.500000  1
  W  W20  1  0.583218  0.874876  0.500000  1
  W  W21  1  0.166819  0.000032  0.500000  1
  W  W22  1  0.250136  0.124844  0.500000  1
  W  W23  1  0.333312  0.250015  0.500000  1
  W  W24  1  0.416807  0.374966  0.500000  1
  W  W25  1  0.500000  0.500095  0.500000  1
  W  W26  1  0.583527  0.625027  0.500000  1
  W  W27  1  0.666525  0.750078  0.500000  1
  W  W28  1  0.750010  0.874964  0.500000  1
  W  W29  1  0.333298  0.000078  0.500000  1
  W  W30  1  0.416479  0.124866  0.500000  1
  W  W31  1  0.500000  0.250175  0.500000  1
  W  W32  1  0.583193  0.374966  0.500000  1
  W  W33  1  0.666762  0.500235  0.500000  1
  W  W34  1  0.749954  0.624995  0.500000  1
  W  W35  1  0.832807  0.750291  0.500000  1
  W  W36  1  0.916108  0.875227  0.500000  1
  W  W37  1  0.500000  -0.000069  0.500000  1
  W  W38  1  0.583521  0.124866  0.500000  1
  W  W39  1  0.666688  0.250015  0.500000  1
  W  W40  1  0.750241  0.374983  0.500000  1
  W  W41  1  0.833367  0.499889  0.500000  1
  W  W42  1  0.916703  0.624474  0.500000  1
  W  W43  1  0.666702  0.000078  0.500000  1
  W  W44  1  0.749864  0.124844  0.500000  1
  W  W45  1  0.833356  0.250157  0.500000  1
  W  W46  1  0.916531  0.374981  0.500000  1
  W  W47  1  0.833181  0.000032  0.500000  1
  W  W48  1  0.916813  0.124830  0.500000  1
  S  S49  1  0.084731  0.792355  0.388252  1
  S  S50  1  0.166921  0.916893  0.389462  1
  S  S51  1  0.083455  0.541374  0.389448  1
  S  S52  1  0.166592  0.666704  0.389887  1
  S  S53  1  0.250386  0.791714  0.389448  1
  S  S54  1  0.333359  0.916641  0.389720  1
  S  S55  1  0.083285  0.291681  0.389708  1
  S  S56  1  0.166655  0.416656  0.389585  1
  S  S57  1  0.249910  0.541726  0.389628  1
  S  S58  1  0.333262  0.666712  0.389616  1
  S  S59  1  0.416724  0.791657  0.389566  1
  S  S60  1  0.500000  0.916634  0.389688  1
  S  S61  1  0.083336  0.041574  0.389637  1
  S  S62  1  0.166646  0.166639  0.389843  1
  S  S63  1  0.249996  0.291689  0.389721  1
  S  S64  1  0.333297  0.416718  0.389855  1
  S  S65  1  0.416647  0.541723  0.389708  1
  S  S66  1  0.500000  0.666696  0.389788  1
  S  S67  1  0.583276  0.791657  0.389566  1
  S  S68  1  0.666641  0.916641  0.389720  1
  S  S69  1  0.250030  0.041661  0.389592  1
  S  S70  1  0.333297  0.166666  0.389731  1
  S  S71  1  0.416638  0.291670  0.389730  1
  S  S72  1  0.500000  0.416756  0.389728  1
  S  S73  1  0.583353  0.541723  0.389708  1
  S  S74  1  0.666738  0.666712  0.389616  1
  S  S75  1  0.749614  0.791714  0.389448  1
  S  S76  1  0.833079  0.916893  0.389462  1
  S  S77  1  0.416676  0.041586  0.389708  1
  S  S78  1  0.500000  0.166640  0.389886  1
  S  S79  1  0.583362  0.291670  0.389730  1
  S  S80  1  0.666703  0.416718  0.389855  1
  S  S81  1  0.750090  0.541726  0.389628  1
  S  S82  1  0.833408  0.666704  0.389887  1
  S  S83  1  0.915269  0.792355  0.388252  1
  S  S84  1  -0.000000  0.916580  0.389902  1
  S  S85  1  0.583324  0.041586  0.389708  1
  S  S86  1  0.666703  0.166666  0.389731  1
  S  S87  1  0.750004  0.291689  0.389721  1
  S  S88  1  0.833345  0.416656  0.389585  1
  S  S89  1  0.916545  0.541374  0.389448  1
  S  S90  1  -0.000000  0.665267  0.388253  1
  S  S91  1  0.749970  0.041661  0.389592  1
  S  S92  1  0.833354  0.166639  0.389843  1
  S  S93  1  0.916715  0.291681  0.389708  1
  S  S94  1  -0.000000  0.416671  0.389736  1
  S  S95  1  0.916664  0.041574  0.389637  1
  S  S96  1  -0.000000  0.166644  0.389715  1
  S  S97  1  0.084731  0.792355  0.611748  1
  S  S98  1  0.166921  0.916893  0.610538  1
  S  S99  1  0.083455  0.541374  0.610552  1
  S  S100  1  0.166592  0.666704  0.610113  1
  S  S101  1  0.250386  0.791714  0.610552  1
  S  S102  1  0.333359  0.916641  0.610280  1
  S  S103  1  0.083285  0.291681  0.610292  1
  S  S104  1  0.166655  0.416656  0.610415  1
  S  S105  1  0.249910  0.541726  0.610372  1
  S  S106  1  0.333262  0.666712  0.610384  1
  S  S107  1  0.416724  0.791657  0.610434  1
  S  S108  1  0.500000  0.916634  0.610312  1
  S  S109  1  0.083336  0.041574  0.610363  1
  S  S110  1  0.166646  0.166639  0.610157  1
  S  S111  1  0.249996  0.291689  0.610279  1
  S  S112  1  0.333297  0.416718  0.610145  1
  S  S113  1  0.416647  0.541723  0.610292  1
  S  S114  1  0.500000  0.666696  0.610212  1
  S  S115  1  0.583276  0.791657  0.610434  1
  S  S116  1  0.666641  0.916641  0.610280  1
  S  S117  1  0.250030  0.041661  0.610408  1
  S  S118  1  0.333297  0.166666  0.610269  1
  S  S119  1  0.416638  0.291670  0.610270  1
  S  S120  1  0.500000  0.416756  0.610272  1
  S  S121  1  0.583353  0.541723  0.610292  1
  S  S122  1  0.666738  0.666712  0.610384  1
  S  S123  1  0.749614  0.791714  0.610552  1
  S  S124  1  0.833079  0.916893  0.610538  1
  S  S125  1  0.416676  0.041586  0.610292  1
  S  S126  1  0.500000  0.166640  0.610114  1
  S  S127  1  0.583362  0.291670  0.610270  1
  S  S128  1  0.666703  0.416718  0.610145  1
  S  S129  1  0.750090  0.541726  0.610372  1
  S  S130  1  0.833408  0.666704  0.610113  1
  S  S131  1  0.915269  0.792355  0.611748  1
  S  S132  1  -0.000000  0.916580  0.610098  1
  S  S133  1  0.583324  0.041586  0.610292  1
  S  S134  1  0.666703  0.166666  0.610269  1
  S  S135  1  0.750004  0.291689  0.610279  1
  S  S136  1  0.833345  0.416656  0.610415  1
  S  S137  1  0.916545  0.541374  0.610552  1
  S  S138  1  -0.000000  0.665267  0.611747  1
  S  S139  1  0.749970  0.041661  0.610408  1
  S  S140  1  0.833354  0.166639  0.610157  1
  S  S141  1  0.916715  0.291681  0.610292  1
  S  S142  1  -0.000000  0.416671  0.610264  1
  S  S143  1  0.916664  0.041574  0.610363  1
  S  S144  1  0.000000  0.166644  0.610285  1
