# generated using pymatgen
data_TaW48S95
_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   TaW48S95
_chemical_formula_sum   'Ta1 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
  Ta  Ta1  1  0.083334  0.764650  0.382460  1
  W  W2  1  0.998452  0.750151  0.521543  1
  W  W3  1  0.083334  0.869629  0.509858  1
  W  W4  1  0.999841  0.501187  0.498402  1
  W  W5  1  0.083334  0.625410  0.506772  1
  W  W6  1  0.168217  0.750151  0.521540  1
  W  W7  1  0.249391  0.875019  0.508867  1
  W  W8  1  -0.000016  0.250408  0.493799  1
  W  W9  1  0.083332  0.375768  0.494655  1
  W  W10  1  0.166825  0.501187  0.498401  1
  W  W11  1  0.249691  0.626536  0.504287  1
  W  W12  1  0.332581  0.749912  0.507447  1
  W  W13  1  0.416902  0.875138  0.504349  1
  W  W14  1  0.000380  0.998806  0.501515  1
  W  W15  1  0.083333  0.124791  0.496371  1
  W  W16  1  0.166679  0.250409  0.493798  1
  W  W17  1  0.249854  0.375727  0.494270  1
  W  W18  1  0.333291  0.500701  0.497233  1
  W  W19  1  0.416625  0.625362  0.501584  1
  W  W20  1  0.499874  0.750030  0.503499  1
  W  W21  1  0.583334  0.874880  0.502906  1
  W  W22  1  0.166287  0.998805  0.501514  1
  W  W23  1  0.249381  0.124793  0.496164  1
  W  W24  1  0.333071  0.250178  0.493537  1
  W  W25  1  0.416657  0.375501  0.493757  1
  W  W26  1  0.499955  0.500417  0.496725  1
  W  W27  1  0.583334  0.625039  0.500678  1
  W  W28  1  0.666794  0.750030  0.503499  1
  W  W29  1  0.749767  0.875137  0.504351  1
  W  W30  1  0.332999  0.000044  0.500899  1
  W  W31  1  0.416582  0.125109  0.495943  1
  W  W32  1  0.499760  0.250307  0.493241  1
  W  W33  1  0.583333  0.375272  0.493511  1
  W  W34  1  0.666712  0.500417  0.496725  1
  W  W35  1  0.750043  0.625362  0.501585  1
  W  W36  1  0.834088  0.749912  0.507450  1
  W  W37  1  0.917277  0.875020  0.508868  1
  W  W38  1  0.499679  -0.000005  0.499954  1
  W  W39  1  0.583333  0.124904  0.495763  1
  W  W40  1  0.666906  0.250308  0.493242  1
  W  W41  1  0.750008  0.375501  0.493758  1
  W  W42  1  0.833375  0.500701  0.497234  1
  W  W43  1  0.916976  0.626536  0.504289  1
  W  W44  1  0.666987  -0.000004  0.499954  1
  W  W45  1  0.750083  0.125109  0.495945  1
  W  W46  1  0.833594  0.250178  0.493539  1
  W  W47  1  0.916811  0.375728  0.494272  1
  W  W48  1  0.833668  0.000044  0.500900  1
  W  W49  1  0.917284  0.124793  0.496166  1
  S  S50  1  0.164910  0.911392  0.395919  1
  S  S51  1  0.083333  0.544669  0.390213  1
  S  S52  1  0.162869  0.671977  0.393651  1
  S  S53  1  0.245449  0.792021  0.400734  1
  S  S54  1  0.331942  0.914864  0.394396  1
  S  S55  1  0.083332  0.292430  0.383257  1
  S  S56  1  0.166472  0.418981  0.384960  1
  S  S57  1  0.249581  0.545095  0.389258  1
  S  S58  1  0.332550  0.668523  0.393522  1
  S  S59  1  0.414941  0.791482  0.394610  1
  S  S60  1  0.499632  0.915524  0.391574  1
  S  S61  1  0.083333  0.039088  0.389172  1
  S  S62  1  0.166310  0.165875  0.384622  1
  S  S63  1  0.249823  0.292361  0.383014  1
  S  S64  1  0.333036  0.418356  0.384254  1
  S  S65  1  0.416352  0.543682  0.387645  1
  S  S66  1  0.499755  0.667744  0.391157  1
  S  S67  1  0.583334  0.791483  0.392612  1
  S  S68  1  0.667039  0.915523  0.391575  1
  S  S69  1  0.249213  0.039413  0.388790  1
  S  S70  1  0.332811  0.165650  0.384598  1
  S  S71  1  0.416261  0.292099  0.382691  1
  S  S72  1  0.499942  0.418122  0.383778  1
  S  S73  1  0.583334  0.543221  0.387125  1
  S  S74  1  0.666913  0.667744  0.391158  1
  S  S75  1  0.751728  0.791481  0.394612  1
  S  S76  1  0.834726  0.914864  0.394398  1
  S  S77  1  0.416067  0.040183  0.388216  1
  S  S78  1  0.499920  0.165893  0.384295  1
  S  S79  1  0.583333  0.291878  0.382538  1
  S  S80  1  0.666724  0.418122  0.383778  1
  S  S81  1  0.750315  0.543682  0.387646  1
  S  S82  1  0.834118  0.668524  0.393524  1
  S  S83  1  0.921220  0.792022  0.400737  1
  S  S84  1  0.001757  0.911392  0.395920  1
  S  S85  1  0.583333  0.040026  0.387977  1
  S  S86  1  0.666746  0.165893  0.384296  1
  S  S87  1  0.750405  0.292099  0.382693  1
  S  S88  1  0.833630  0.418357  0.384255  1
  S  S89  1  0.917085  0.545095  0.389260  1
  S  S90  1  0.003799  0.671978  0.393651  1
  S  S91  1  0.750599  0.040183  0.388217  1
  S  S92  1  0.833854  0.165650  0.384600  1
  S  S93  1  0.916841  0.292361  0.383016  1
  S  S94  1  0.000193  0.418981  0.384961  1
  S  S95  1  0.917453  0.039413  0.388791  1
  S  S96  1  0.000354  0.165874  0.384624  1
  S  S97  1  0.083335  0.791514  0.630815  1
  S  S98  1  0.165586  0.917688  0.617185  1
  S  S99  1  0.083333  0.539576  0.611605  1
  S  S100  1  0.166669  0.662535  0.621704  1
  S  S101  1  0.254631  0.794320  0.624614  1
  S  S102  1  0.334636  0.918688  0.615189  1
  S  S103  1  0.083331  0.291991  0.604444  1
  S  S104  1  0.166797  0.416276  0.606240  1
  S  S105  1  0.250871  0.540931  0.610396  1
  S  S106  1  0.334011  0.665283  0.615468  1
  S  S107  1  0.417793  0.791821  0.615702  1
  S  S108  1  0.500602  0.917875  0.613317  1
  S  S109  1  0.083334  0.042843  0.609973  1
  S  S110  1  0.166400  0.167747  0.605905  1
  S  S111  1  0.250033  0.292057  0.604261  1
  S  S112  1  0.333482  0.416159  0.605553  1
  S  S113  1  0.416893  0.540539  0.609267  1
  S  S114  1  0.500411  0.665904  0.612844  1
  S  S115  1  0.583334  0.791663  0.614164  1
  S  S116  1  0.666066  0.917875  0.613318  1
  S  S117  1  0.249565  0.042984  0.610066  1
  S  S118  1  0.333014  0.167512  0.605488  1
  S  S119  1  0.416481  0.291968  0.603866  1
  S  S120  1  0.500144  0.416067  0.605136  1
  S  S121  1  0.583333  0.540486  0.608849  1
  S  S122  1  0.666255  0.665903  0.612844  1
  S  S123  1  0.748876  0.791821  0.615704  1
  S  S124  1  0.832032  0.918688  0.615191  1
  S  S125  1  0.416654  0.043351  0.609561  1
  S  S126  1  0.500063  0.167770  0.605311  1
  S  S127  1  0.583332  0.291811  0.603631  1
  S  S128  1  0.666522  0.416067  0.605137  1
  S  S129  1  0.749774  0.540539  0.609268  1
  S  S130  1  0.832656  0.665284  0.615471  1
  S  S131  1  0.912040  0.794321  0.624616  1
  S  S132  1  0.001083  0.917689  0.617185  1
  S  S133  1  0.583333  0.042940  0.609036  1
  S  S134  1  0.666602  0.167770  0.605312  1
  S  S135  1  0.750183  0.291968  0.603867  1
  S  S136  1  0.833184  0.416160  0.605555  1
  S  S137  1  0.915795  0.540931  0.610400  1
  S  S138  1  -0.000000  0.662534  0.621705  1
  S  S139  1  0.750012  0.043351  0.609562  1
  S  S140  1  0.833650  0.167511  0.605490  1
  S  S141  1  0.916632  0.292057  0.604264  1
  S  S142  1  0.999868  0.416276  0.606241  1
  S  S143  1  0.917102  0.042984  0.610068  1
  S  S144  1  0.000265  0.167746  0.605906  1
