# generated using pymatgen
data_TiW47S96
_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   TiW47S96
_chemical_formula_sum   'Ti1 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
  Ti  Ti1  1  -0.000000  0.750090  0.500000  1
  W  W2  1  0.085090  0.876151  0.500000  1
  W  W3  1  0.000000  0.498551  0.500000  1
  W  W4  1  0.083527  0.623037  0.500000  1
  W  W5  1  0.168634  0.750777  0.500000  1
  W  W6  1  0.251296  0.875743  0.500000  1
  W  W7  1  -0.000000  0.249715  0.500000  1
  W  W8  1  0.083475  0.374276  0.500000  1
  W  W9  1  0.167177  0.498966  0.500000  1
  W  W10  1  0.249807  0.625048  0.500000  1
  W  W11  1  0.334366  0.750132  0.500000  1
  W  W12  1  0.417084  0.875321  0.500000  1
  W  W13  1  -0.000000  -0.000137  0.500000  1
  W  W14  1  0.083419  0.125073  0.500000  1
  W  W15  1  0.166828  0.249819  0.500000  1
  W  W16  1  0.250268  0.374589  0.500000  1
  W  W17  1  0.333458  0.499834  0.500000  1
  W  W18  1  0.416761  0.624912  0.500000  1
  W  W19  1  0.500000  0.750060  0.500000  1
  W  W20  1  0.582916  0.875321  0.500000  1
  W  W21  1  0.167434  0.000880  0.500000  1
  W  W22  1  0.250335  0.125339  0.500000  1
  W  W23  1  0.333527  0.250032  0.500000  1
  W  W24  1  0.416755  0.374971  0.500000  1
  W  W25  1  0.500000  0.499921  0.500000  1
  W  W26  1  0.583239  0.624912  0.500000  1
  W  W27  1  0.665634  0.750132  0.500000  1
  W  W28  1  0.748704  0.875743  0.500000  1
  W  W29  1  0.333891  0.000517  0.500000  1
  W  W30  1  0.416819  0.125288  0.500000  1
  W  W31  1  0.500000  0.250124  0.500000  1
  W  W32  1  0.583245  0.374971  0.500000  1
  W  W33  1  0.666542  0.499834  0.500000  1
  W  W34  1  0.750193  0.625048  0.500000  1
  W  W35  1  0.831366  0.750777  0.500000  1
  W  W36  1  0.914910  0.876151  0.500000  1
  W  W37  1  0.500000  0.000367  0.500000  1
  W  W38  1  0.583181  0.125288  0.500000  1
  W  W39  1  0.666473  0.250032  0.500000  1
  W  W40  1  0.749732  0.374589  0.500000  1
  W  W41  1  0.832823  0.498966  0.500000  1
  W  W42  1  0.916473  0.623037  0.500000  1
  W  W43  1  0.666109  0.000517  0.500000  1
  W  W44  1  0.749665  0.125339  0.500000  1
  W  W45  1  0.833172  0.249819  0.500000  1
  W  W46  1  0.916525  0.374276  0.500000  1
  W  W47  1  0.832566  0.000880  0.500000  1
  W  W48  1  0.916581  0.125073  0.500000  1
  S  S49  1  0.085244  0.792661  0.391742  1
  S  S50  1  0.168199  0.917811  0.389444  1
  S  S51  1  0.083667  0.539876  0.389462  1
  S  S52  1  0.166479  0.666745  0.389883  1
  S  S53  1  0.251774  0.792318  0.389440  1
  S  S54  1  0.334265  0.917304  0.389068  1
  S  S55  1  0.083421  0.291192  0.389151  1
  S  S56  1  0.166950  0.415830  0.389152  1
  S  S57  1  0.250114  0.541443  0.389431  1
  S  S58  1  0.333499  0.666646  0.389430  1
  S  S59  1  0.417224  0.791921  0.389088  1
  S  S60  1  0.500000  0.917058  0.389110  1
  S  S61  1  0.083485  0.041819  0.389408  1
  S  S62  1  0.166784  0.166667  0.389186  1
  S  S63  1  0.250178  0.291423  0.389142  1
  S  S64  1  0.333466  0.416527  0.389216  1
  S  S65  1  0.416713  0.541576  0.389249  1
  S  S66  1  0.500000  0.666597  0.389239  1
  S  S67  1  0.582776  0.791921  0.389088  1
  S  S68  1  0.665735  0.917304  0.389068  1
  S  S69  1  0.250660  0.042273  0.389108  1
  S  S70  1  0.333573  0.166882  0.389119  1
  S  S71  1  0.416753  0.291731  0.389169  1
  S  S72  1  0.500000  0.416645  0.389197  1
  S  S73  1  0.583287  0.541576  0.389249  1
  S  S74  1  0.666501  0.666646  0.389430  1
  S  S75  1  0.748226  0.792318  0.389440  1
  S  S76  1  0.831801  0.917811  0.389444  1
  S  S77  1  0.416946  0.042089  0.389090  1
  S  S78  1  0.500000  0.166901  0.389133  1
  S  S79  1  0.583247  0.291731  0.389169  1
  S  S80  1  0.666534  0.416527  0.389216  1
  S  S81  1  0.749886  0.541443  0.389431  1
  S  S82  1  0.833521  0.666745  0.389883  1
  S  S83  1  0.914756  0.792661  0.391742  1
  S  S84  1  -0.000000  0.916544  0.389862  1
  S  S85  1  0.583054  0.042089  0.389090  1
  S  S86  1  0.666427  0.166882  0.389119  1
  S  S87  1  0.749822  0.291423  0.389142  1
  S  S88  1  0.833050  0.415830  0.389152  1
  S  S89  1  0.916333  0.539876  0.389462  1
  S  S90  1  -0.000000  0.664692  0.391818  1
  S  S91  1  0.749340  0.042273  0.389108  1
  S  S92  1  0.833216  0.166667  0.389186  1
  S  S93  1  0.916579  0.291192  0.389151  1
  S  S94  1  -0.000000  0.415504  0.389120  1
  S  S95  1  0.916515  0.041819  0.389408  1
  S  S96  1  0.000000  0.166553  0.389197  1
  S  S97  1  0.085244  0.792661  0.608258  1
  S  S98  1  0.168199  0.917811  0.610556  1
  S  S99  1  0.083667  0.539876  0.610538  1
  S  S100  1  0.166479  0.666745  0.610117  1
  S  S101  1  0.251774  0.792318  0.610560  1
  S  S102  1  0.334265  0.917304  0.610932  1
  S  S103  1  0.083421  0.291192  0.610849  1
  S  S104  1  0.166950  0.415830  0.610848  1
  S  S105  1  0.250114  0.541443  0.610569  1
  S  S106  1  0.333499  0.666646  0.610570  1
  S  S107  1  0.417224  0.791921  0.610912  1
  S  S108  1  0.500000  0.917058  0.610890  1
  S  S109  1  0.083485  0.041819  0.610592  1
  S  S110  1  0.166784  0.166667  0.610814  1
  S  S111  1  0.250178  0.291423  0.610858  1
  S  S112  1  0.333466  0.416527  0.610784  1
  S  S113  1  0.416713  0.541576  0.610751  1
  S  S114  1  0.500000  0.666597  0.610761  1
  S  S115  1  0.582776  0.791921  0.610912  1
  S  S116  1  0.665735  0.917304  0.610932  1
  S  S117  1  0.250660  0.042273  0.610892  1
  S  S118  1  0.333573  0.166882  0.610881  1
  S  S119  1  0.416753  0.291731  0.610831  1
  S  S120  1  0.500000  0.416645  0.610803  1
  S  S121  1  0.583287  0.541576  0.610751  1
  S  S122  1  0.666501  0.666646  0.610570  1
  S  S123  1  0.748226  0.792318  0.610560  1
  S  S124  1  0.831801  0.917811  0.610556  1
  S  S125  1  0.416946  0.042089  0.610910  1
  S  S126  1  0.500000  0.166901  0.610867  1
  S  S127  1  0.583247  0.291731  0.610831  1
  S  S128  1  0.666534  0.416527  0.610784  1
  S  S129  1  0.749886  0.541443  0.610569  1
  S  S130  1  0.833521  0.666745  0.610117  1
  S  S131  1  0.914756  0.792661  0.608258  1
  S  S132  1  0.000000  0.916544  0.610138  1
  S  S133  1  0.583054  0.042089  0.610910  1
  S  S134  1  0.666427  0.166882  0.610881  1
  S  S135  1  0.749822  0.291423  0.610858  1
  S  S136  1  0.833050  0.415830  0.610848  1
  S  S137  1  0.916333  0.539876  0.610538  1
  S  S138  1  -0.000000  0.664692  0.608182  1
  S  S139  1  0.749340  0.042273  0.610892  1
  S  S140  1  0.833216  0.166667  0.610814  1
  S  S141  1  0.916579  0.291192  0.610849  1
  S  S142  1  0.000000  0.415504  0.610880  1
  S  S143  1  0.916515  0.041819  0.610592  1
  S  S144  1  0.000000  0.166553  0.610803  1
