# 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  0.749999  0.500000  1
  W  W2  1  0.083835  0.875371  0.500000  1
  W  W3  1  -0.000000  0.499891  0.500000  1
  W  W4  1  0.083466  0.624447  0.500000  1
  W  W5  1  0.167303  0.750183  0.500000  1
  W  W6  1  0.250136  0.875050  0.500000  1
  W  W7  1  -0.000000  0.249967  0.500000  1
  W  W8  1  0.083353  0.374979  0.500000  1
  W  W9  1  0.166627  0.499836  0.500000  1
  W  W10  1  0.249972  0.625037  0.500000  1
  W  W11  1  0.333518  0.750117  0.500000  1
  W  W12  1  0.416716  0.874981  0.500000  1
  W  W13  1  -0.000000  -0.000048  0.500000  1
  W  W14  1  0.083313  0.124906  0.500000  1
  W  W15  1  0.166652  0.250005  0.500000  1
  W  W16  1  0.249911  0.375003  0.500000  1
  W  W17  1  0.333263  0.500094  0.500000  1
  W  W18  1  0.416605  0.625074  0.500000  1
  W  W19  1  0.500000  0.750100  0.500000  1
  W  W20  1  0.583283  0.874981  0.500000  1
  W  W21  1  0.166866  0.000052  0.500000  1
  W  W22  1  0.250037  0.124933  0.500000  1
  W  W23  1  0.333319  0.250005  0.500000  1
  W  W24  1  0.416662  0.375023  0.500000  1
  W  W25  1  0.500000  0.500082  0.500000  1
  W  W26  1  0.583395  0.625074  0.500000  1
  W  W27  1  0.666482  0.750117  0.500000  1
  W  W28  1  0.749864  0.875050  0.500000  1
  W  W29  1  0.333345  0.000002  0.500000  1
  W  W30  1  0.416635  0.124953  0.500000  1
  W  W31  1  0.500000  0.250033  0.500000  1
  W  W32  1  0.583338  0.375023  0.500000  1
  W  W33  1  0.666737  0.500094  0.500000  1
  W  W34  1  0.750028  0.625037  0.500000  1
  W  W35  1  0.832697  0.750183  0.500000  1
  W  W36  1  0.916165  0.875371  0.500000  1
  W  W37  1  0.500000  -0.000039  0.500000  1
  W  W38  1  0.583365  0.124953  0.500000  1
  W  W39  1  0.666681  0.250005  0.500000  1
  W  W40  1  0.750089  0.375003  0.500000  1
  W  W41  1  0.833373  0.499836  0.500000  1
  W  W42  1  0.916534  0.624447  0.500000  1
  W  W43  1  0.666655  0.000002  0.500000  1
  W  W44  1  0.749963  0.124933  0.500000  1
  W  W45  1  0.833348  0.250005  0.500000  1
  W  W46  1  0.916647  0.374979  0.500000  1
  W  W47  1  0.833134  0.000052  0.500000  1
  W  W48  1  0.916687  0.124906  0.500000  1
  S  S49  1  0.084810  0.792399  0.388263  1
  S  S50  1  0.166963  0.916911  0.389358  1
  S  S51  1  0.083444  0.541330  0.389355  1
  S  S52  1  0.166624  0.666692  0.389701  1
  S  S53  1  0.250416  0.791748  0.389355  1
  S  S54  1  0.333381  0.916665  0.389531  1
  S  S55  1  0.083307  0.291652  0.389585  1
  S  S56  1  0.166657  0.416595  0.389491  1
  S  S57  1  0.249932  0.541710  0.389552  1
  S  S58  1  0.333289  0.666712  0.389538  1
  S  S59  1  0.416760  0.791699  0.389464  1
  S  S60  1  0.500000  0.916662  0.389545  1
  S  S61  1  0.083341  0.041591  0.389556  1
  S  S62  1  0.166657  0.166625  0.389625  1
  S  S63  1  0.249982  0.291674  0.389597  1
  S  S64  1  0.333286  0.416711  0.389636  1
  S  S65  1  0.416643  0.541724  0.389592  1
  S  S66  1  0.500000  0.666714  0.389590  1
  S  S67  1  0.583240  0.791699  0.389464  1
  S  S68  1  0.666619  0.916665  0.389531  1
  S  S69  1  0.250083  0.041691  0.389490  1
  S  S70  1  0.333316  0.166653  0.389606  1
  S  S71  1  0.416659  0.291675  0.389612  1
  S  S72  1  0.500000  0.416728  0.389624  1
  S  S73  1  0.583357  0.541724  0.389592  1
  S  S74  1  0.666711  0.666712  0.389538  1
  S  S75  1  0.749584  0.791748  0.389355  1
  S  S76  1  0.833037  0.916911  0.389358  1
  S  S77  1  0.416680  0.041621  0.389580  1
  S  S78  1  0.500000  0.166653  0.389651  1
  S  S79  1  0.583341  0.291675  0.389612  1
  S  S80  1  0.666714  0.416711  0.389636  1
  S  S81  1  0.750068  0.541710  0.389552  1
  S  S82  1  0.833376  0.666692  0.389701  1
  S  S83  1  0.915190  0.792399  0.388263  1
  S  S84  1  -0.000000  0.916612  0.389704  1
  S  S85  1  0.583320  0.041621  0.389580  1
  S  S86  1  0.666684  0.166653  0.389606  1
  S  S87  1  0.750018  0.291674  0.389597  1
  S  S88  1  0.833343  0.416595  0.389491  1
  S  S89  1  0.916556  0.541330  0.389355  1
  S  S90  1  -0.000000  0.665191  0.388268  1
  S  S91  1  0.749917  0.041691  0.389490  1
  S  S92  1  0.833343  0.166625  0.389625  1
  S  S93  1  0.916693  0.291652  0.389585  1
  S  S94  1  -0.000000  0.416634  0.389545  1
  S  S95  1  0.916659  0.041591  0.389556  1
  S  S96  1  0.000000  0.166625  0.389596  1
  S  S97  1  0.084810  0.792399  0.611737  1
  S  S98  1  0.166963  0.916911  0.610642  1
  S  S99  1  0.083444  0.541330  0.610645  1
  S  S100  1  0.166624  0.666692  0.610299  1
  S  S101  1  0.250416  0.791748  0.610645  1
  S  S102  1  0.333381  0.916665  0.610469  1
  S  S103  1  0.083307  0.291652  0.610415  1
  S  S104  1  0.166657  0.416595  0.610509  1
  S  S105  1  0.249932  0.541710  0.610448  1
  S  S106  1  0.333289  0.666712  0.610462  1
  S  S107  1  0.416760  0.791699  0.610536  1
  S  S108  1  0.500000  0.916662  0.610455  1
  S  S109  1  0.083341  0.041591  0.610444  1
  S  S110  1  0.166657  0.166625  0.610375  1
  S  S111  1  0.249982  0.291674  0.610403  1
  S  S112  1  0.333286  0.416711  0.610364  1
  S  S113  1  0.416643  0.541724  0.610408  1
  S  S114  1  0.500000  0.666714  0.610410  1
  S  S115  1  0.583240  0.791699  0.610536  1
  S  S116  1  0.666619  0.916665  0.610469  1
  S  S117  1  0.250083  0.041691  0.610510  1
  S  S118  1  0.333316  0.166653  0.610394  1
  S  S119  1  0.416659  0.291675  0.610388  1
  S  S120  1  0.500000  0.416728  0.610376  1
  S  S121  1  0.583357  0.541724  0.610408  1
  S  S122  1  0.666711  0.666712  0.610462  1
  S  S123  1  0.749584  0.791748  0.610645  1
  S  S124  1  0.833037  0.916911  0.610642  1
  S  S125  1  0.416680  0.041621  0.610420  1
  S  S126  1  0.500000  0.166653  0.610349  1
  S  S127  1  0.583341  0.291675  0.610388  1
  S  S128  1  0.666714  0.416711  0.610364  1
  S  S129  1  0.750068  0.541710  0.610448  1
  S  S130  1  0.833376  0.666692  0.610299  1
  S  S131  1  0.915190  0.792399  0.611737  1
  S  S132  1  0.000000  0.916612  0.610296  1
  S  S133  1  0.583320  0.041621  0.610420  1
  S  S134  1  0.666684  0.166653  0.610394  1
  S  S135  1  0.750018  0.291674  0.610403  1
  S  S136  1  0.833343  0.416595  0.610509  1
  S  S137  1  0.916556  0.541330  0.610645  1
  S  S138  1  -0.000000  0.665191  0.611732  1
  S  S139  1  0.749917  0.041691  0.610510  1
  S  S140  1  0.833343  0.166625  0.610375  1
  S  S141  1  0.916693  0.291652  0.610415  1
  S  S142  1  -0.000000  0.416634  0.610455  1
  S  S143  1  0.916659  0.041591  0.610444  1
  S  S144  1  0.000000  0.166625  0.610404  1
