# 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  0.750008  0.500000  1
  W  W2  1  0.083978  0.875285  0.500000  1
  W  W3  1  0.000000  0.499674  0.500000  1
  W  W4  1  0.083307  0.624387  0.500000  1
  W  W5  1  0.167291  0.750346  0.500000  1
  W  W6  1  0.250341  0.875165  0.500000  1
  W  W7  1  0.000000  0.249808  0.500000  1
  W  W8  1  0.083316  0.374807  0.500000  1
  W  W9  1  0.166361  0.499736  0.500000  1
  W  W10  1  0.249677  0.625213  0.500000  1
  W  W11  1  0.333489  0.750391  0.500000  1
  W  W12  1  0.416807  0.875139  0.500000  1
  W  W13  1  0.000000  -0.000379  0.500000  1
  W  W14  1  0.083350  0.124759  0.500000  1
  W  W15  1  0.166627  0.249850  0.500000  1
  W  W16  1  0.249863  0.374971  0.500000  1
  W  W17  1  0.333161  0.500145  0.500000  1
  W  W18  1  0.416562  0.625228  0.500000  1
  W  W19  1  0.500000  0.750238  0.500000  1
  W  W20  1  0.583193  0.875139  0.500000  1
  W  W21  1  0.167089  -0.000104  0.500000  1
  W  W22  1  0.250067  0.124881  0.500000  1
  W  W23  1  0.333303  0.249980  0.500000  1
  W  W24  1  0.416586  0.375073  0.500000  1
  W  W25  1  0.500000  0.500185  0.500000  1
  W  W26  1  0.583438  0.625228  0.500000  1
  W  W27  1  0.666511  0.750391  0.500000  1
  W  W28  1  0.749659  0.875165  0.500000  1
  W  W29  1  0.333480  0.000043  0.500000  1
  W  W30  1  0.416712  0.124960  0.500000  1
  W  W31  1  0.500000  0.250005  0.500000  1
  W  W32  1  0.583414  0.375073  0.500000  1
  W  W33  1  0.666839  0.500145  0.500000  1
  W  W34  1  0.750323  0.625213  0.500000  1
  W  W35  1  0.832709  0.750346  0.500000  1
  W  W36  1  0.916022  0.875285  0.500000  1
  W  W37  1  0.500000  0.000006  0.500000  1
  W  W38  1  0.583288  0.124960  0.500000  1
  W  W39  1  0.666697  0.249980  0.500000  1
  W  W40  1  0.750137  0.374971  0.500000  1
  W  W41  1  0.833639  0.499736  0.500000  1
  W  W42  1  0.916693  0.624387  0.500000  1
  W  W43  1  0.666520  0.000043  0.500000  1
  W  W44  1  0.749933  0.124881  0.500000  1
  W  W45  1  0.833373  0.249850  0.500000  1
  W  W46  1  0.916684  0.374807  0.500000  1
  W  W47  1  0.832911  -0.000104  0.500000  1
  W  W48  1  0.916650  0.124759  0.500000  1
  S  S49  1  0.083693  0.791838  0.389590  1
  S  S50  1  0.167078  0.916752  0.389164  1
  S  S51  1  0.083223  0.541332  0.389157  1
  S  S52  1  0.166261  0.666880  0.389655  1
  S  S53  1  0.250316  0.791926  0.389157  1
  S  S54  1  0.333518  0.916755  0.389334  1
  S  S55  1  0.083299  0.291512  0.389422  1
  S  S56  1  0.166564  0.416542  0.389349  1
  S  S57  1  0.249704  0.541804  0.389539  1
  S  S58  1  0.333120  0.666882  0.389511  1
  S  S59  1  0.416759  0.791838  0.389309  1
  S  S60  1  0.500000  0.916751  0.389305  1
  S  S61  1  0.083379  0.041360  0.389513  1
  S  S62  1  0.166656  0.166490  0.389473  1
  S  S63  1  0.249934  0.291629  0.389487  1
  S  S64  1  0.333196  0.416764  0.389514  1
  S  S65  1  0.416561  0.541841  0.389515  1
  S  S66  1  0.500000  0.666849  0.389474  1
  S  S67  1  0.583241  0.791838  0.389309  1
  S  S68  1  0.666482  0.916755  0.389334  1
  S  S69  1  0.250157  0.041629  0.389330  1
  S  S70  1  0.333334  0.166619  0.389483  1
  S  S71  1  0.416644  0.291695  0.389514  1
  S  S72  1  0.500000  0.416786  0.389545  1
  S  S73  1  0.583439  0.541841  0.389515  1
  S  S74  1  0.666880  0.666882  0.389511  1
  S  S75  1  0.749684  0.791926  0.389157  1
  S  S76  1  0.832922  0.916752  0.389164  1
  S  S77  1  0.416730  0.041653  0.389382  1
  S  S78  1  0.500000  0.166663  0.389470  1
  S  S79  1  0.583356  0.291695  0.389514  1
  S  S80  1  0.666804  0.416764  0.389514  1
  S  S81  1  0.750296  0.541804  0.389539  1
  S  S82  1  0.833739  0.666880  0.389655  1
  S  S83  1  0.916307  0.791838  0.389590  1
  S  S84  1  -0.000000  0.916240  0.389657  1
  S  S85  1  0.583270  0.041653  0.389382  1
  S  S86  1  0.666666  0.166619  0.389483  1
  S  S87  1  0.750066  0.291629  0.389487  1
  S  S88  1  0.833436  0.416542  0.389349  1
  S  S89  1  0.916777  0.541332  0.389157  1
  S  S90  1  0.000000  0.666327  0.389584  1
  S  S91  1  0.749843  0.041629  0.389330  1
  S  S92  1  0.833344  0.166490  0.389473  1
  S  S93  1  0.916701  0.291512  0.389422  1
  S  S94  1  -0.000000  0.416456  0.389376  1
  S  S95  1  0.916621  0.041360  0.389513  1
  S  S96  1  0.000000  0.166441  0.389483  1
  S  S97  1  0.083693  0.791838  0.610410  1
  S  S98  1  0.167078  0.916752  0.610836  1
  S  S99  1  0.083223  0.541332  0.610843  1
  S  S100  1  0.166261  0.666880  0.610345  1
  S  S101  1  0.250316  0.791926  0.610843  1
  S  S102  1  0.333518  0.916755  0.610666  1
  S  S103  1  0.083299  0.291512  0.610578  1
  S  S104  1  0.166564  0.416542  0.610651  1
  S  S105  1  0.249704  0.541804  0.610461  1
  S  S106  1  0.333120  0.666882  0.610489  1
  S  S107  1  0.416759  0.791838  0.610691  1
  S  S108  1  0.500000  0.916751  0.610695  1
  S  S109  1  0.083379  0.041360  0.610487  1
  S  S110  1  0.166656  0.166490  0.610527  1
  S  S111  1  0.249934  0.291629  0.610513  1
  S  S112  1  0.333196  0.416764  0.610486  1
  S  S113  1  0.416561  0.541841  0.610485  1
  S  S114  1  0.500000  0.666849  0.610526  1
  S  S115  1  0.583241  0.791838  0.610691  1
  S  S116  1  0.666482  0.916755  0.610666  1
  S  S117  1  0.250157  0.041629  0.610670  1
  S  S118  1  0.333334  0.166619  0.610517  1
  S  S119  1  0.416644  0.291695  0.610486  1
  S  S120  1  0.500000  0.416786  0.610455  1
  S  S121  1  0.583439  0.541841  0.610485  1
  S  S122  1  0.666880  0.666882  0.610489  1
  S  S123  1  0.749684  0.791926  0.610843  1
  S  S124  1  0.832922  0.916752  0.610836  1
  S  S125  1  0.416730  0.041653  0.610618  1
  S  S126  1  0.500000  0.166663  0.610530  1
  S  S127  1  0.583356  0.291695  0.610486  1
  S  S128  1  0.666804  0.416764  0.610486  1
  S  S129  1  0.750296  0.541804  0.610461  1
  S  S130  1  0.833739  0.666880  0.610345  1
  S  S131  1  0.916307  0.791838  0.610410  1
  S  S132  1  0.000000  0.916240  0.610343  1
  S  S133  1  0.583270  0.041653  0.610618  1
  S  S134  1  0.666666  0.166619  0.610517  1
  S  S135  1  0.750066  0.291629  0.610513  1
  S  S136  1  0.833436  0.416542  0.610651  1
  S  S137  1  0.916777  0.541332  0.610843  1
  S  S138  1  0.000000  0.666327  0.610416  1
  S  S139  1  0.749843  0.041629  0.610670  1
  S  S140  1  0.833344  0.166490  0.610527  1
  S  S141  1  0.916701  0.291512  0.610578  1
  S  S142  1  0.000000  0.416456  0.610624  1
  S  S143  1  0.916621  0.041360  0.610487  1
  S  S144  1  0.000000  0.166441  0.610517  1
