# 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  0.083955  0.875174  0.500000  1
  W  W3  1  -0.000000  0.499845  0.500000  1
  W  W4  1  0.083218  0.624457  0.500000  1
  W  W5  1  0.167191  0.750363  0.500000  1
  W  W6  1  0.250209  0.875064  0.500000  1
  W  W7  1  0.000000  0.249891  0.500000  1
  W  W8  1  0.083314  0.374952  0.500000  1
  W  W9  1  0.166311  0.499874  0.500000  1
  W  W10  1  0.249625  0.625234  0.500000  1
  W  W11  1  0.333385  0.750336  0.500000  1
  W  W12  1  0.416745  0.875011  0.500000  1
  W  W13  1  0.000000  -0.000425  0.500000  1
  W  W14  1  0.083316  0.124743  0.500000  1
  W  W15  1  0.166605  0.249933  0.500000  1
  W  W16  1  0.249806  0.375068  0.500000  1
  W  W17  1  0.333120  0.500208  0.500000  1
  W  W18  1  0.416516  0.625222  0.500000  1
  W  W19  1  0.500000  0.750184  0.500000  1
  W  W20  1  0.583255  0.875011  0.500000  1
  W  W21  1  0.166999  -0.000207  0.500000  1
  W  W22  1  0.250016  0.124826  0.500000  1
  W  W23  1  0.333269  0.250002  0.500000  1
  W  W24  1  0.416599  0.375108  0.500000  1
  W  W25  1  0.500000  0.500217  0.500000  1
  W  W26  1  0.583484  0.625222  0.500000  1
  W  W27  1  0.666615  0.750336  0.500000  1
  W  W28  1  0.749791  0.875064  0.500000  1
  W  W29  1  0.333380  -0.000059  0.500000  1
  W  W30  1  0.416652  0.124900  0.500000  1
  W  W31  1  0.500000  0.250030  0.500000  1
  W  W32  1  0.583401  0.375108  0.500000  1
  W  W33  1  0.666880  0.500208  0.500000  1
  W  W34  1  0.750375  0.625234  0.500000  1
  W  W35  1  0.832809  0.750363  0.500000  1
  W  W36  1  0.916045  0.875174  0.500000  1
  W  W37  1  0.500000  -0.000109  0.500000  1
  W  W38  1  0.583348  0.124900  0.500000  1
  W  W39  1  0.666731  0.250002  0.500000  1
  W  W40  1  0.750194  0.375068  0.500000  1
  W  W41  1  0.833689  0.499874  0.500000  1
  W  W42  1  0.916782  0.624458  0.500000  1
  W  W43  1  0.666620  -0.000059  0.500000  1
  W  W44  1  0.749984  0.124826  0.500000  1
  W  W45  1  0.833395  0.249933  0.500000  1
  W  W46  1  0.916686  0.374952  0.500000  1
  W  W47  1  0.833001  -0.000207  0.500000  1
  W  W48  1  0.916684  0.124743  0.500000  1
  S  S49  1  0.083634  0.791797  0.389630  1
  S  S50  1  0.166988  0.916675  0.389224  1
  S  S51  1  0.083210  0.541440  0.389208  1
  S  S52  1  0.166206  0.666904  0.389759  1
  S  S53  1  0.250224  0.791865  0.389204  1
  S  S54  1  0.333441  0.916658  0.389489  1
  S  S55  1  0.083283  0.291613  0.389605  1
  S  S56  1  0.166549  0.416657  0.389484  1
  S  S57  1  0.249672  0.541852  0.389642  1
  S  S58  1  0.333069  0.666854  0.389614  1
  S  S59  1  0.416712  0.791746  0.389432  1
  S  S60  1  0.500000  0.916644  0.389489  1
  S  S61  1  0.083346  0.041334  0.389640  1
  S  S62  1  0.166624  0.166520  0.389662  1
  S  S63  1  0.249920  0.291689  0.389664  1
  S  S64  1  0.333188  0.416808  0.389687  1
  S  S65  1  0.416551  0.541846  0.389655  1
  S  S66  1  0.500000  0.666800  0.389618  1
  S  S67  1  0.583288  0.791746  0.389432  1
  S  S68  1  0.666559  0.916658  0.389489  1
  S  S69  1  0.250081  0.041572  0.389478  1
  S  S70  1  0.333293  0.166611  0.389680  1
  S  S71  1  0.416632  0.291710  0.389702  1
  S  S72  1  0.500000  0.416816  0.389712  1
  S  S73  1  0.583449  0.541846  0.389655  1
  S  S74  1  0.666931  0.666854  0.389614  1
  S  S75  1  0.749776  0.791865  0.389204  1
  S  S76  1  0.833012  0.916675  0.389224  1
  S  S77  1  0.416694  0.041575  0.389592  1
  S  S78  1  0.500000  0.166632  0.389693  1
  S  S79  1  0.583368  0.291710  0.389702  1
  S  S80  1  0.666812  0.416808  0.389687  1
  S  S81  1  0.750328  0.541852  0.389642  1
  S  S82  1  0.833794  0.666904  0.389759  1
  S  S83  1  0.916366  0.791797  0.389630  1
  S  S84  1  -0.000000  0.916174  0.389769  1
  S  S85  1  0.583306  0.041575  0.389592  1
  S  S86  1  0.666707  0.166611  0.389680  1
  S  S87  1  0.750080  0.291689  0.389664  1
  S  S88  1  0.833451  0.416657  0.389484  1
  S  S89  1  0.916790  0.541440  0.389208  1
  S  S90  1  -0.000000  0.666392  0.389621  1
  S  S91  1  0.749919  0.041572  0.389478  1
  S  S92  1  0.833376  0.166520  0.389662  1
  S  S93  1  0.916717  0.291613  0.389605  1
  S  S94  1  -0.000000  0.416593  0.389526  1
  S  S95  1  0.916654  0.041334  0.389640  1
  S  S96  1  0.000000  0.166488  0.389647  1
  S  S97  1  0.083634  0.791797  0.610370  1
  S  S98  1  0.166988  0.916675  0.610776  1
  S  S99  1  0.083210  0.541440  0.610792  1
  S  S100  1  0.166206  0.666904  0.610241  1
  S  S101  1  0.250224  0.791865  0.610796  1
  S  S102  1  0.333441  0.916658  0.610511  1
  S  S103  1  0.083283  0.291613  0.610395  1
  S  S104  1  0.166549  0.416657  0.610516  1
  S  S105  1  0.249672  0.541852  0.610358  1
  S  S106  1  0.333069  0.666854  0.610386  1
  S  S107  1  0.416712  0.791746  0.610568  1
  S  S108  1  0.500000  0.916644  0.610511  1
  S  S109  1  0.083346  0.041334  0.610360  1
  S  S110  1  0.166624  0.166520  0.610338  1
  S  S111  1  0.249920  0.291689  0.610336  1
  S  S112  1  0.333188  0.416808  0.610313  1
  S  S113  1  0.416551  0.541846  0.610345  1
  S  S114  1  0.500000  0.666800  0.610382  1
  S  S115  1  0.583288  0.791746  0.610568  1
  S  S116  1  0.666559  0.916658  0.610511  1
  S  S117  1  0.250081  0.041572  0.610522  1
  S  S118  1  0.333293  0.166611  0.610320  1
  S  S119  1  0.416632  0.291710  0.610298  1
  S  S120  1  0.500000  0.416816  0.610288  1
  S  S121  1  0.583449  0.541846  0.610345  1
  S  S122  1  0.666931  0.666854  0.610386  1
  S  S123  1  0.749776  0.791865  0.610796  1
  S  S124  1  0.833012  0.916675  0.610776  1
  S  S125  1  0.416694  0.041575  0.610408  1
  S  S126  1  0.500000  0.166632  0.610307  1
  S  S127  1  0.583368  0.291710  0.610298  1
  S  S128  1  0.666812  0.416808  0.610313  1
  S  S129  1  0.750328  0.541852  0.610358  1
  S  S130  1  0.833794  0.666904  0.610241  1
  S  S131  1  0.916366  0.791797  0.610370  1
  S  S132  1  -0.000000  0.916174  0.610231  1
  S  S133  1  0.583306  0.041575  0.610408  1
  S  S134  1  0.666707  0.166611  0.610320  1
  S  S135  1  0.750080  0.291689  0.610336  1
  S  S136  1  0.833451  0.416657  0.610516  1
  S  S137  1  0.916790  0.541440  0.610792  1
  S  S138  1  -0.000000  0.666392  0.610379  1
  S  S139  1  0.749919  0.041572  0.610522  1
  S  S140  1  0.833376  0.166520  0.610338  1
  S  S141  1  0.916717  0.291613  0.610395  1
  S  S142  1  0.000000  0.416593  0.610474  1
  S  S143  1  0.916654  0.041334  0.610360  1
  S  S144  1  -0.000000  0.166488  0.610353  1
