# generated using pymatgen
data_TiW48S95
_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   TiW48S95
_chemical_formula_sum   'Ti1 W48 S95'
_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  0.050751  0.810369  0.368987  1
  W  W2  1  0.001795  0.748751  0.510508  1
  W  W3  1  0.085170  0.874954  0.512688  1
  W  W4  1  0.000145  0.500238  0.500808  1
  W  W5  1  0.082991  0.626422  0.503690  1
  W  W6  1  0.162171  0.752035  0.506201  1
  W  W7  1  0.248588  0.874552  0.503591  1
  W  W8  1  0.000370  0.250151  0.501343  1
  W  W9  1  0.083546  0.375397  0.501046  1
  W  W10  1  0.166981  0.500444  0.500412  1
  W  W11  1  0.249073  0.626078  0.499299  1
  W  W12  1  0.331922  0.750176  0.498291  1
  W  W13  1  0.416791  0.874354  0.498141  1
  W  W14  1  0.001386  0.999518  0.502143  1
  W  W15  1  0.083785  0.124839  0.501609  1
  W  W16  1  0.166855  0.250065  0.501281  1
  W  W17  1  0.250041  0.375230  0.500349  1
  W  W18  1  0.333070  0.500610  0.498636  1
  W  W19  1  0.416482  0.625137  0.496945  1
  W  W20  1  0.499649  0.749759  0.495868  1
  W  W21  1  0.583788  0.874293  0.496594  1
  W  W22  1  0.166311  0.999235  0.502776  1
  W  W23  1  0.249972  0.124814  0.501068  1
  W  W24  1  0.333510  0.249828  0.500630  1
  W  W25  1  0.416773  0.375054  0.499559  1
  W  W26  1  0.499946  0.500063  0.497807  1
  W  W27  1  0.583243  0.624953  0.496132  1
  W  W28  1  0.667169  0.749597  0.495643  1
  W  W29  1  0.751335  0.874087  0.497452  1
  W  W30  1  0.333522  0.999580  0.500584  1
  W  W31  1  0.416901  0.124380  0.500266  1
  W  W32  1  0.500222  0.249590  0.500231  1
  W  W33  1  0.583508  0.374898  0.499340  1
  W  W34  1  0.666843  0.500048  0.497904  1
  W  W35  1  0.750339  0.624918  0.497016  1
  W  W36  1  0.834705  0.749390  0.498300  1
  W  W37  1  0.917285  0.874691  0.502178  1
  W  W38  1  0.500311  0.999274  0.498787  1
  W  W39  1  0.583893  0.124265  0.499842  1
  W  W40  1  0.667156  0.249603  0.500273  1
  W  W41  1  0.750343  0.374928  0.499703  1
  W  W42  1  0.833400  0.500241  0.498951  1
  W  W43  1  0.917216  0.625705  0.500470  1
  W  W44  1  0.667455  0.999214  0.498537  1
  W  W45  1  0.750823  0.124472  0.500114  1
  W  W46  1  0.833869  0.249801  0.500740  1
  W  W47  1  0.917063  0.375209  0.500582  1
  W  W48  1  0.834757  0.999177  0.499727  1
  W  W49  1  0.917382  0.124675  0.500839  1
  S  S50  1  0.164724  0.913576  0.393669  1
  S  S51  1  0.083441  0.543201  0.391348  1
  S  S52  1  0.163217  0.670437  0.392278  1
  S  S53  1  0.243960  0.792421  0.391944  1
  S  S54  1  0.331461  0.915953  0.390435  1
  S  S55  1  0.083604  0.291809  0.390673  1
  S  S56  1  0.166501  0.416947  0.389965  1
  S  S57  1  0.249021  0.542539  0.388652  1
  S  S58  1  0.331904  0.667097  0.387422  1
  S  S59  1  0.415012  0.791686  0.386505  1
  S  S60  1  0.499795  0.916510  0.387036  1
  S  S61  1  0.084135  0.041390  0.391191  1
  S  S62  1  0.166731  0.166591  0.390644  1
  S  S63  1  0.249961  0.291572  0.390267  1
  S  S64  1  0.333103  0.416599  0.389100  1
  S  S65  1  0.416142  0.541467  0.387048  1
  S  S66  1  0.499536  0.666444  0.385375  1
  S  S67  1  0.583444  0.791379  0.385172  1
  S  S68  1  0.667847  0.916253  0.386849  1
  S  S69  1  0.249258  0.040901  0.390957  1
  S  S70  1  0.333270  0.166228  0.390191  1
  S  S71  1  0.416652  0.291220  0.389758  1
  S  S72  1  0.500020  0.416168  0.388394  1
  S  S73  1  0.583437  0.541095  0.386586  1
  S  S74  1  0.667129  0.666149  0.385367  1
  S  S75  1  0.751988  0.791092  0.386197  1
  S  S76  1  0.835484  0.916184  0.388504  1
  S  S77  1  0.416313  0.041182  0.389118  1
  S  S78  1  0.500241  0.166159  0.389720  1
  S  S79  1  0.583727  0.291031  0.389634  1
  S  S80  1  0.667011  0.416068  0.388497  1
  S  S81  1  0.750573  0.541254  0.387081  1
  S  S82  1  0.834814  0.666303  0.387475  1
  S  S83  1  0.922823  0.792095  0.387751  1
  S  S84  1  0.002591  0.913583  0.389877  1
  S  S85  1  0.583876  0.041212  0.388453  1
  S  S86  1  0.667340  0.166149  0.389645  1
  S  S87  1  0.750628  0.291255  0.389789  1
  S  S88  1  0.834015  0.416430  0.389188  1
  S  S89  1  0.917629  0.542265  0.389420  1
  S  S90  1  0.002719  0.669329  0.392445  1
  S  S91  1  0.751446  0.041284  0.388958  1
  S  S92  1  0.834268  0.166375  0.389972  1
  S  S93  1  0.917238  0.291574  0.390329  1
  S  S94  1  0.000454  0.417010  0.390034  1
  S  S95  1  0.918562  0.041106  0.390216  1
  S  S96  1  0.000706  0.166699  0.390683  1
  S  S97  1  0.082924  0.791616  0.622443  1
  S  S98  1  0.170040  0.918001  0.618393  1
  S  S99  1  0.083822  0.541345  0.611888  1
  S  S100  1  0.167667  0.667611  0.613725  1
  S  S101  1  0.249916  0.790375  0.613155  1
  S  S102  1  0.334973  0.915970  0.610906  1
  S  S103  1  0.083674  0.291983  0.611900  1
  S  S104  1  0.167115  0.417129  0.611316  1
  S  S105  1  0.250436  0.542642  0.610099  1
  S  S106  1  0.333786  0.666860  0.608420  1
  S  S107  1  0.416819  0.790879  0.608003  1
  S  S108  1  0.500897  0.915470  0.608404  1
  S  S109  1  0.083363  0.041709  0.613165  1
  S  S110  1  0.167064  0.166696  0.612171  1
  S  S111  1  0.250428  0.291973  0.611337  1
  S  S112  1  0.333688  0.417425  0.609924  1
  S  S113  1  0.416858  0.542320  0.608388  1
  S  S114  1  0.500130  0.666788  0.606919  1
  S  S115  1  0.583594  0.790803  0.606491  1
  S  S116  1  0.667196  0.915239  0.607947  1
  S  S117  1  0.250702  0.041678  0.611883  1
  S  S118  1  0.333846  0.166307  0.611185  1
  S  S119  1  0.416966  0.291776  0.610640  1
  S  S120  1  0.500208  0.417239  0.609422  1
  S  S121  1  0.583392  0.542198  0.607827  1
  S  S122  1  0.666462  0.666685  0.606806  1
  S  S123  1  0.750232  0.790461  0.607571  1
  S  S124  1  0.832854  0.915979  0.610436  1
  S  S125  1  0.417501  0.040825  0.610601  1
  S  S126  1  0.500527  0.166033  0.610584  1
  S  S127  1  0.583690  0.291600  0.610385  1
  S  S128  1  0.666721  0.417125  0.609474  1
  S  S129  1  0.749741  0.542181  0.608720  1
  S  S130  1  0.832558  0.666927  0.609278  1
  S  S131  1  0.914990  0.792071  0.613699  1
  S  S132  1  0.997834  0.917105  0.616020  1
  S  S133  1  0.584042  0.040392  0.609617  1
  S  S134  1  0.667131  0.165928  0.610615  1
  S  S135  1  0.750268  0.291751  0.610824  1
  S  S136  1  0.833326  0.417155  0.610312  1
  S  S137  1  0.915989  0.541741  0.610518  1
  S  S138  1  0.999402  0.664000  0.616912  1
  S  S139  1  0.750614  0.040639  0.609944  1
  S  S140  1  0.833776  0.166222  0.611277  1
  S  S141  1  0.916798  0.291873  0.611567  1
  S  S142  1  0.000048  0.417015  0.611644  1
  S  S143  1  0.917400  0.041271  0.611566  1
  S  S144  1  0.000238  0.166688  0.611984  1
