# 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  0.750000  0.500000  1
  W  W2  1  0.084030  0.874939  0.500000  1
  W  W3  1  0.000000  0.500144  0.500000  1
  W  W4  1  0.082978  0.624548  0.500000  1
  W  W5  1  0.167035  0.750497  0.500000  1
  W  W6  1  0.249950  0.874878  0.500000  1
  W  W7  1  -0.000000  0.249689  0.500000  1
  W  W8  1  0.083641  0.374806  0.500000  1
  W  W9  1  0.166184  0.500016  0.500000  1
  W  W10  1  0.249683  0.625277  0.500000  1
  W  W11  1  0.333232  0.750330  0.500000  1
  W  W12  1  0.416988  0.874792  0.500000  1
  W  W13  1  0.000000  -0.000463  0.500000  1
  W  W14  1  0.082918  0.124403  0.500000  1
  W  W15  1  0.166545  0.250239  0.500000  1
  W  W16  1  0.249292  0.375018  0.500000  1
  W  W17  1  0.333023  0.500726  0.500000  1
  W  W18  1  0.416168  0.625227  0.500000  1
  W  W19  1  0.500000  0.750414  0.500000  1
  W  W20  1  0.583012  0.874792  0.500000  1
  W  W21  1  0.166955  -0.000447  0.500000  1
  W  W22  1  0.250378  0.124535  0.500000  1
  W  W23  1  0.333212  0.249997  0.500000  1
  W  W24  1  0.417071  0.375129  0.500000  1
  W  W25  1  0.500000  0.500448  0.500000  1
  W  W26  1  0.583832  0.625227  0.500000  1
  W  W27  1  0.666768  0.750330  0.500000  1
  W  W28  1  0.750050  0.874878  0.500000  1
  W  W29  1  0.333367  0.000138  0.500000  1
  W  W30  1  0.416157  0.124689  0.500000  1
  W  W31  1  0.500000  0.250614  0.500000  1
  W  W32  1  0.582929  0.375129  0.500000  1
  W  W33  1  0.666977  0.500726  0.500000  1
  W  W34  1  0.750317  0.625277  0.500000  1
  W  W35  1  0.832965  0.750497  0.500000  1
  W  W36  1  0.915970  0.874939  0.500000  1
  W  W37  1  0.500000  -0.000218  0.500000  1
  W  W38  1  0.583843  0.124689  0.500000  1
  W  W39  1  0.666787  0.249997  0.500000  1
  W  W40  1  0.750708  0.375019  0.500000  1
  W  W41  1  0.833816  0.500016  0.500000  1
  W  W42  1  0.917022  0.624548  0.500000  1
  W  W43  1  0.666633  0.000138  0.500000  1
  W  W44  1  0.749622  0.124535  0.500000  1
  W  W45  1  0.833455  0.250239  0.500000  1
  W  W46  1  0.916359  0.374805  0.500000  1
  W  W47  1  0.833045  -0.000447  0.500000  1
  W  W48  1  0.917082  0.124403  0.500000  1
  S  S49  1  0.083484  0.791697  0.389543  1
  S  S50  1  0.166913  0.916504  0.389218  1
  S  S51  1  0.083147  0.541593  0.389216  1
  S  S52  1  0.166128  0.666965  0.389900  1
  S  S53  1  0.250102  0.791806  0.389190  1
  S  S54  1  0.333479  0.916614  0.389737  1
  S  S55  1  0.083182  0.291506  0.389648  1
  S  S56  1  0.166458  0.416825  0.389460  1
  S  S57  1  0.249514  0.541988  0.389640  1
  S  S58  1  0.332967  0.666957  0.389592  1
  S  S59  1  0.416617  0.791654  0.389453  1
  S  S60  1  0.500000  0.916569  0.389536  1
  S  S61  1  0.083366  0.041092  0.389656  1
  S  S62  1  0.166597  0.166401  0.390059  1
  S  S63  1  0.249891  0.291700  0.389745  1
  S  S64  1  0.333146  0.416927  0.390117  1
  S  S65  1  0.416511  0.542012  0.389678  1
  S  S66  1  0.500000  0.666837  0.389875  1
  S  S67  1  0.583383  0.791654  0.389453  1
  S  S68  1  0.666521  0.916614  0.389737  1
  S  S69  1  0.249983  0.041408  0.389490  1
  S  S70  1  0.333239  0.166644  0.389705  1
  S  S71  1  0.416517  0.291827  0.389773  1
  S  S72  1  0.500000  0.417147  0.389699  1
  S  S73  1  0.583489  0.542011  0.389678  1
  S  S74  1  0.667033  0.666957  0.389592  1
  S  S75  1  0.749898  0.791806  0.389190  1
  S  S76  1  0.833087  0.916504  0.389218  1
  S  S77  1  0.416746  0.041500  0.389622  1
  S  S78  1  0.500000  0.166696  0.390187  1
  S  S79  1  0.583483  0.291827  0.389773  1
  S  S80  1  0.666854  0.416927  0.390117  1
  S  S81  1  0.750486  0.541988  0.389640  1
  S  S82  1  0.833872  0.666965  0.389900  1
  S  S83  1  0.916516  0.791697  0.389543  1
  S  S84  1  0.000000  0.916043  0.389913  1
  S  S85  1  0.583254  0.041500  0.389622  1
  S  S86  1  0.666761  0.166644  0.389705  1
  S  S87  1  0.750109  0.291700  0.389745  1
  S  S88  1  0.833542  0.416825  0.389459  1
  S  S89  1  0.916853  0.541593  0.389216  1
  S  S90  1  -0.000000  0.666574  0.389525  1
  S  S91  1  0.750017  0.041408  0.389490  1
  S  S92  1  0.833403  0.166401  0.390059  1
  S  S93  1  0.916818  0.291505  0.389648  1
  S  S94  1  -0.000000  0.416527  0.389836  1
  S  S95  1  0.916634  0.041092  0.389656  1
  S  S96  1  0.000000  0.166333  0.389619  1
  S  S97  1  0.083484  0.791697  0.610457  1
  S  S98  1  0.166913  0.916504  0.610782  1
  S  S99  1  0.083147  0.541593  0.610784  1
  S  S100  1  0.166128  0.666965  0.610100  1
  S  S101  1  0.250102  0.791806  0.610810  1
  S  S102  1  0.333479  0.916614  0.610263  1
  S  S103  1  0.083182  0.291506  0.610352  1
  S  S104  1  0.166458  0.416825  0.610541  1
  S  S105  1  0.249514  0.541988  0.610360  1
  S  S106  1  0.332967  0.666957  0.610408  1
  S  S107  1  0.416617  0.791654  0.610547  1
  S  S108  1  0.500000  0.916569  0.610464  1
  S  S109  1  0.083366  0.041092  0.610344  1
  S  S110  1  0.166597  0.166401  0.609941  1
  S  S111  1  0.249891  0.291700  0.610256  1
  S  S112  1  0.333146  0.416927  0.609883  1
  S  S113  1  0.416511  0.542012  0.610322  1
  S  S114  1  0.500000  0.666837  0.610125  1
  S  S115  1  0.583383  0.791654  0.610547  1
  S  S116  1  0.666521  0.916614  0.610263  1
  S  S117  1  0.249983  0.041408  0.610510  1
  S  S118  1  0.333239  0.166644  0.610295  1
  S  S119  1  0.416517  0.291827  0.610227  1
  S  S120  1  0.500000  0.417147  0.610301  1
  S  S121  1  0.583489  0.542011  0.610322  1
  S  S122  1  0.667033  0.666957  0.610408  1
  S  S123  1  0.749898  0.791806  0.610810  1
  S  S124  1  0.833087  0.916504  0.610782  1
  S  S125  1  0.416746  0.041500  0.610379  1
  S  S126  1  0.500000  0.166696  0.609813  1
  S  S127  1  0.583483  0.291827  0.610227  1
  S  S128  1  0.666854  0.416927  0.609883  1
  S  S129  1  0.750486  0.541988  0.610360  1
  S  S130  1  0.833872  0.666965  0.610100  1
  S  S131  1  0.916516  0.791697  0.610457  1
  S  S132  1  0.000000  0.916043  0.610087  1
  S  S133  1  0.583254  0.041500  0.610378  1
  S  S134  1  0.666761  0.166644  0.610295  1
  S  S135  1  0.750109  0.291700  0.610255  1
  S  S136  1  0.833542  0.416825  0.610541  1
  S  S137  1  0.916853  0.541593  0.610784  1
  S  S138  1  -0.000000  0.666574  0.610475  1
  S  S139  1  0.750017  0.041408  0.610510  1
  S  S140  1  0.833403  0.166401  0.609941  1
  S  S141  1  0.916818  0.291505  0.610352  1
  S  S142  1  -0.000000  0.416527  0.610164  1
  S  S143  1  0.916634  0.041092  0.610344  1
  S  S144  1  0.000000  0.166333  0.610381  1
