# 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  0.050254  0.810130  0.369008  1
  W  W2  1  0.001807  0.748777  0.511269  1
  W  W3  1  0.085263  0.874767  0.513003  1
  W  W4  1  0.000115  0.500318  0.500950  1
  W  W5  1  0.082924  0.626522  0.504226  1
  W  W6  1  0.162194  0.752103  0.506845  1
  W  W7  1  0.248490  0.874572  0.504150  1
  W  W8  1  0.000375  0.250140  0.500940  1
  W  W9  1  0.083493  0.375382  0.500845  1
  W  W10  1  0.166956  0.500472  0.500508  1
  W  W11  1  0.249050  0.626145  0.499728  1
  W  W12  1  0.331899  0.750190  0.498982  1
  W  W13  1  0.416804  0.874369  0.498741  1
  W  W14  1  0.001376  0.999498  0.502256  1
  W  W15  1  0.083785  0.124725  0.501451  1
  W  W16  1  0.166890  0.249997  0.500930  1
  W  W17  1  0.249976  0.375294  0.499966  1
  W  W18  1  0.332980  0.500663  0.498500  1
  W  W19  1  0.416471  0.625184  0.497283  1
  W  W20  1  0.499635  0.749831  0.496611  1
  W  W21  1  0.583764  0.874283  0.497215  1
  W  W22  1  0.166354  0.999182  0.502954  1
  W  W23  1  0.249915  0.124822  0.500836  1
  W  W24  1  0.333460  0.249802  0.499949  1
  W  W25  1  0.416794  0.375063  0.498804  1
  W  W26  1  0.499935  0.500140  0.497463  1
  W  W27  1  0.583187  0.624998  0.496496  1
  W  W28  1  0.667180  0.749626  0.496455  1
  W  W29  1  0.751396  0.874084  0.498096  1
  W  W30  1  0.333471  0.999555  0.500730  1
  W  W31  1  0.416963  0.124350  0.499743  1
  W  W32  1  0.500232  0.249644  0.499188  1
  W  W33  1  0.583472  0.374908  0.498398  1
  W  W34  1  0.666887  0.500072  0.497603  1
  W  W35  1  0.750365  0.624978  0.497472  1
  W  W36  1  0.834585  0.749382  0.499143  1
  W  W37  1  0.917322  0.874637  0.502741  1
  W  W38  1  0.500308  0.999302  0.498803  1
  W  W39  1  0.583908  0.124207  0.499107  1
  W  W40  1  0.667274  0.249560  0.499198  1
  W  W41  1  0.750380  0.374983  0.498940  1
  W  W42  1  0.833350  0.500292  0.498883  1
  W  W43  1  0.917240  0.625732  0.501017  1
  W  W44  1  0.667558  0.999175  0.498515  1
  W  W45  1  0.750909  0.124460  0.499485  1
  W  W46  1  0.833907  0.249715  0.499992  1
  W  W47  1  0.917135  0.375187  0.500181  1
  W  W48  1  0.834823  0.999067  0.499812  1
  W  W49  1  0.917474  0.124575  0.500502  1
  S  S50  1  0.164758  0.913488  0.394023  1
  S  S51  1  0.083424  0.543429  0.391671  1
  S  S52  1  0.163139  0.670587  0.392862  1
  S  S53  1  0.243992  0.792422  0.392624  1
  S  S54  1  0.331447  0.915776  0.390906  1
  S  S55  1  0.083673  0.291800  0.390407  1
  S  S56  1  0.166343  0.417095  0.389820  1
  S  S57  1  0.248871  0.542799  0.388808  1
  S  S58  1  0.331878  0.667227  0.387943  1
  S  S59  1  0.414951  0.791679  0.387230  1
  S  S60  1  0.499792  0.916356  0.387488  1
  S  S61  1  0.084180  0.041171  0.391213  1
  S  S62  1  0.166642  0.166442  0.390396  1
  S  S63  1  0.249814  0.291655  0.389847  1
  S  S64  1  0.332972  0.416764  0.388729  1
  S  S65  1  0.415996  0.541710  0.387058  1
  S  S66  1  0.499522  0.666681  0.385918  1
  S  S67  1  0.583498  0.791349  0.385948  1
  S  S68  1  0.667869  0.915999  0.387301  1
  S  S69  1  0.249228  0.040774  0.391008  1
  S  S70  1  0.333196  0.166072  0.389760  1
  S  S71  1  0.416484  0.291245  0.388949  1
  S  S72  1  0.499949  0.416415  0.387715  1
  S  S73  1  0.583489  0.541357  0.386542  1
  S  S74  1  0.667124  0.666321  0.385983  1
  S  S75  1  0.751974  0.791077  0.386972  1
  S  S76  1  0.835566  0.915927  0.388903  1
  S  S77  1  0.416212  0.040941  0.389034  1
  S  S78  1  0.500211  0.166055  0.388981  1
  S  S79  1  0.583809  0.291045  0.388644  1
  S  S80  1  0.667049  0.416264  0.387853  1
  S  S81  1  0.750656  0.541565  0.387118  1
  S  S82  1  0.834878  0.666437  0.388109  1
  S  S83  1  0.922645  0.791964  0.388532  1
  S  S84  1  0.002647  0.913397  0.390253  1
  S  S85  1  0.583955  0.040909  0.388232  1
  S  S86  1  0.667411  0.165941  0.388838  1
  S  S87  1  0.750811  0.291329  0.388954  1
  S  S88  1  0.834209  0.416615  0.388817  1
  S  S89  1  0.917649  0.542478  0.389659  1
  S  S90  1  0.002703  0.669475  0.393038  1
  S  S91  1  0.751589  0.041043  0.388777  1
  S  S92  1  0.834495  0.166185  0.389390  1
  S  S93  1  0.917354  0.291570  0.389826  1
  S  S94  1  0.000519  0.417227  0.389924  1
  S  S95  1  0.918597  0.040845  0.390132  1
  S  S96  1  0.000803  0.166597  0.390407  1
  S  S97  1  0.082952  0.791649  0.623113  1
  S  S98  1  0.169866  0.918065  0.618837  1
  S  S99  1  0.083822  0.541271  0.612135  1
  S  S100  1  0.167639  0.667617  0.614278  1
  S  S101  1  0.249879  0.790426  0.613851  1
  S  S102  1  0.334930  0.916085  0.611354  1
  S  S103  1  0.083698  0.291876  0.611526  1
  S  S104  1  0.167072  0.417023  0.611123  1
  S  S105  1  0.250436  0.542586  0.610213  1
  S  S106  1  0.333799  0.666780  0.608928  1
  S  S107  1  0.416736  0.790936  0.608706  1
  S  S108  1  0.500891  0.915708  0.608824  1
  S  S109  1  0.083360  0.041707  0.613240  1
  S  S110  1  0.167020  0.166674  0.611927  1
  S  S111  1  0.250505  0.291981  0.610786  1
  S  S112  1  0.333805  0.417305  0.609403  1
  S  S113  1  0.416840  0.542165  0.608283  1
  S  S114  1  0.500105  0.666748  0.607402  1
  S  S115  1  0.583608  0.790855  0.607271  1
  S  S116  1  0.667206  0.915406  0.608366  1
  S  S117  1  0.250705  0.041822  0.611930  1
  S  S118  1  0.333975  0.166365  0.610624  1
  S  S119  1  0.417035  0.291739  0.609696  1
  S  S120  1  0.500256  0.417151  0.608652  1
  S  S121  1  0.583412  0.542004  0.607667  1
  S  S122  1  0.666402  0.666583  0.607370  1
  S  S123  1  0.750219  0.790560  0.608447  1
  S  S124  1  0.832958  0.916073  0.610944  1
  S  S125  1  0.417496  0.040989  0.610444  1
  S  S126  1  0.500635  0.166212  0.609695  1
  S  S127  1  0.583789  0.291546  0.609221  1
  S  S128  1  0.666646  0.416949  0.608718  1
  S  S129  1  0.749672  0.542060  0.608744  1
  S  S130  1  0.832561  0.666825  0.609980  1
  S  S131  1  0.914968  0.792076  0.614474  1
  S  S132  1  0.998011  0.917148  0.616331  1
  S  S133  1  0.584144  0.040574  0.609302  1
  S  S134  1  0.667136  0.165995  0.609678  1
  S  S135  1  0.750251  0.291736  0.609835  1
  S  S136  1  0.833288  0.417003  0.609820  1
  S  S137  1  0.915879  0.541610  0.610743  1
  S  S138  1  0.999375  0.664000  0.617615  1
  S  S139  1  0.750690  0.040833  0.609713  1
  S  S140  1  0.833806  0.166220  0.610660  1
  S  S141  1  0.916682  0.291780  0.610993  1
  S  S142  1  0.999982  0.416951  0.611456  1
  S  S143  1  0.917401  0.041301  0.611567  1
  S  S144  1  0.000202  0.166705  0.611660  1
