# 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  0.083334  0.792027  0.378585  1
  W  W2  1  0.001750  0.750855  0.513519  1
  W  W3  1  0.083333  0.873342  0.513785  1
  W  W4  1  -0.000004  0.500072  0.500367  1
  W  W5  1  0.083333  0.625142  0.506268  1
  W  W6  1  0.164916  0.750855  0.513519  1
  W  W7  1  0.249844  0.874888  0.506017  1
  W  W8  1  0.000037  0.249751  0.498116  1
  W  W9  1  0.083333  0.374962  0.498606  1
  W  W10  1  0.166670  0.500072  0.500367  1
  W  W11  1  0.249069  0.625819  0.502249  1
  W  W12  1  0.332052  0.750296  0.502020  1
  W  W13  1  0.416589  0.874907  0.499998  1
  W  W14  1  0.000347  -0.001143  0.502493  1
  W  W15  1  0.083333  0.124464  0.499465  1
  W  W16  1  0.166629  0.249751  0.498117  1
  W  W17  1  0.249917  0.374988  0.497959  1
  W  W18  1  0.333013  0.500364  0.498338  1
  W  W19  1  0.416246  0.625297  0.498761  1
  W  W20  1  0.499664  0.750088  0.498255  1
  W  W21  1  0.583333  0.874968  0.498219  1
  W  W22  1  0.166319  -0.001143  0.502493  1
  W  W23  1  0.249814  0.124569  0.498716  1
  W  W24  1  0.333237  0.249878  0.497396  1
  W  W25  1  0.416524  0.375153  0.497075  1
  W  W26  1  0.499862  0.500241  0.497262  1
  W  W27  1  0.583333  0.625224  0.497591  1
  W  W28  1  0.667003  0.750088  0.498255  1
  W  W29  1  0.750078  0.874907  0.499998  1
  W  W30  1  0.333222  -0.000072  0.500211  1
  W  W31  1  0.416604  0.124945  0.497808  1
  W  W32  1  0.499959  0.250067  0.496894  1
  W  W33  1  0.583333  0.375158  0.496753  1
  W  W34  1  0.666805  0.500242  0.497262  1
  W  W35  1  0.750421  0.625297  0.498761  1
  W  W36  1  0.834615  0.750295  0.502020  1
  W  W37  1  0.916823  0.874888  0.506016  1
  W  W38  1  0.499930  -0.000068  0.498356  1
  W  W39  1  0.583333  0.125004  0.497429  1
  W  W40  1  0.666708  0.250068  0.496894  1
  W  W41  1  0.750142  0.375153  0.497074  1
  W  W42  1  0.833654  0.500364  0.498338  1
  W  W43  1  0.917597  0.625819  0.502249  1
  W  W44  1  0.666737  -0.000068  0.498356  1
  W  W45  1  0.750062  0.124945  0.497808  1
  W  W46  1  0.833430  0.249878  0.497395  1
  W  W47  1  0.916749  0.374988  0.497959  1
  W  W48  1  0.833445  -0.000072  0.500211  1
  W  W49  1  0.916853  0.124569  0.498715  1
  S  S50  1  0.164044  0.911808  0.395433  1
  S  S51  1  0.083333  0.543394  0.391824  1
  S  S52  1  0.163007  0.670968  0.395428  1
  S  S53  1  0.243704  0.792191  0.395181  1
  S  S54  1  0.331574  0.915811  0.391498  1
  S  S55  1  0.083333  0.291659  0.387553  1
  S  S56  1  0.166396  0.417358  0.388189  1
  S  S57  1  0.248850  0.543266  0.389557  1
  S  S58  1  0.331469  0.667560  0.390281  1
  S  S59  1  0.414622  0.791639  0.389279  1
  S  S60  1  0.499367  0.916355  0.388019  1
  S  S61  1  0.083333  0.039874  0.390786  1
  S  S62  1  0.166353  0.165894  0.388016  1
  S  S63  1  0.249665  0.291600  0.387057  1
  S  S64  1  0.332786  0.417211  0.387055  1
  S  S65  1  0.415965  0.542302  0.387351  1
  S  S66  1  0.499345  0.666935  0.387397  1
  S  S67  1  0.583333  0.791640  0.387480  1
  S  S68  1  0.667299  0.916354  0.388020  1
  S  S69  1  0.248830  0.040081  0.389729  1
  S  S70  1  0.332819  0.166090  0.387225  1
  S  S71  1  0.416351  0.291678  0.386370  1
  S  S72  1  0.499771  0.416970  0.386293  1
  S  S73  1  0.583333  0.542036  0.386645  1
  S  S74  1  0.667322  0.666935  0.387397  1
  S  S75  1  0.752045  0.791639  0.389279  1
  S  S76  1  0.835092  0.915811  0.391498  1
  S  S77  1  0.415977  0.041107  0.387998  1
  S  S78  1  0.499827  0.166411  0.386607  1
  S  S79  1  0.583333  0.291702  0.386078  1
  S  S80  1  0.666895  0.416970  0.386293  1
  S  S81  1  0.750702  0.542302  0.387351  1
  S  S82  1  0.835197  0.667560  0.390281  1
  S  S83  1  0.922962  0.792191  0.395181  1
  S  S84  1  0.002623  0.911807  0.395433  1
  S  S85  1  0.583333  0.041276  0.387340  1
  S  S86  1  0.666840  0.166411  0.386607  1
  S  S87  1  0.750316  0.291679  0.386370  1
  S  S88  1  0.833881  0.417211  0.387055  1
  S  S89  1  0.917817  0.543266  0.389557  1
  S  S90  1  0.003660  0.670968  0.395428  1
  S  S91  1  0.750690  0.041107  0.387998  1
  S  S92  1  0.833848  0.166090  0.387225  1
  S  S93  1  0.917001  0.291600  0.387056  1
  S  S94  1  0.000270  0.417359  0.388190  1
  S  S95  1  0.917837  0.040081  0.389728  1
  S  S96  1  0.000314  0.165894  0.388016  1
  S  S97  1  0.083334  0.791622  0.626953  1
  S  S98  1  0.169211  0.917973  0.618433  1
  S  S99  1  0.083333  0.539804  0.612850  1
  S  S100  1  0.166898  0.664173  0.618364  1
  S  S101  1  0.252647  0.792745  0.618138  1
  S  S102  1  0.335210  0.917499  0.612522  1
  S  S103  1  0.083333  0.291383  0.608891  1
  S  S104  1  0.166928  0.415975  0.609659  1
  S  S105  1  0.250534  0.541318  0.610784  1
  S  S106  1  0.333778  0.666524  0.611355  1
  S  S107  1  0.417283  0.791456  0.610468  1
  S  S108  1  0.500576  0.916783  0.609480  1
  S  S109  1  0.083333  0.041912  0.611902  1
  S  S110  1  0.166798  0.166695  0.609407  1
  S  S111  1  0.250193  0.291505  0.608465  1
  S  S112  1  0.333501  0.416601  0.608383  1
  S  S113  1  0.416852  0.541603  0.608730  1
  S  S114  1  0.500181  0.666699  0.608759  1
  S  S115  1  0.583333  0.791571  0.608691  1
  S  S116  1  0.666090  0.916782  0.609479  1
  S  S117  1  0.250210  0.042112  0.610946  1
  S  S118  1  0.333467  0.166793  0.608586  1
  S  S119  1  0.416749  0.291758  0.607727  1
  S  S120  1  0.500047  0.416713  0.607642  1
  S  S121  1  0.583333  0.541725  0.607955  1
  S  S122  1  0.666485  0.666698  0.608759  1
  S  S123  1  0.749383  0.791456  0.610468  1
  S  S124  1  0.831457  0.917499  0.612522  1
  S  S125  1  0.417190  0.042177  0.609454  1
  S  S126  1  0.500096  0.166967  0.608031  1
  S  S127  1  0.583334  0.291823  0.607479  1
  S  S128  1  0.666620  0.416713  0.607642  1
  S  S129  1  0.749815  0.541603  0.608731  1
  S  S130  1  0.832888  0.666524  0.611355  1
  S  S131  1  0.914019  0.792745  0.618138  1
  S  S132  1  -0.002544  0.917973  0.618433  1
  S  S133  1  0.583333  0.041925  0.608662  1
  S  S134  1  0.666570  0.166967  0.608031  1
  S  S135  1  0.749918  0.291758  0.607726  1
  S  S136  1  0.833165  0.416600  0.608383  1
  S  S137  1  0.916133  0.541318  0.610785  1
  S  S138  1  -0.000231  0.664173  0.618364  1
  S  S139  1  0.749477  0.042178  0.609454  1
  S  S140  1  0.833199  0.166793  0.608585  1
  S  S141  1  0.916475  0.291505  0.608464  1
  S  S142  1  -0.000262  0.415975  0.609659  1
  S  S143  1  0.916456  0.042112  0.610946  1
  S  S144  1  -0.000131  0.166695  0.609407  1
