# generated using pymatgen
data_BaW48S95
_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   BaW48S95
_chemical_formula_sum   'Ba1 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
  Ba  Ba1  1  0.083333  0.791958  0.282195  1
  W  W2  1  0.003470  0.751825  0.512394  1
  W  W3  1  0.083333  0.871513  0.512370  1
  W  W4  1  0.000042  0.501097  0.500985  1
  W  W5  1  0.083333  0.627129  0.505754  1
  W  W6  1  0.163196  0.751825  0.512393  1
  W  W7  1  0.248120  0.873998  0.505614  1
  W  W8  1  0.000121  0.250210  0.498983  1
  W  W9  1  0.083333  0.375717  0.499720  1
  W  W10  1  0.166624  0.501097  0.500985  1
  W  W11  1  0.249419  0.626231  0.501554  1
  W  W12  1  0.332087  0.749913  0.501386  1
  W  W13  1  0.415988  0.874394  0.500795  1
  W  W14  1  0.000777  -0.001003  0.501515  1
  W  W15  1  0.083333  0.124803  0.499347  1
  W  W16  1  0.166546  0.250209  0.498983  1
  W  W17  1  0.249819  0.375544  0.499238  1
  W  W18  1  0.333062  0.500690  0.499164  1
  W  W19  1  0.416444  0.625225  0.498921  1
  W  W20  1  0.499644  0.749804  0.498928  1
  W  W21  1  0.583333  0.874487  0.499603  1
  W  W22  1  0.165890  -0.001003  0.501515  1
  W  W23  1  0.249531  0.124564  0.499348  1
  W  W24  1  0.333039  0.249938  0.498905  1
  W  W25  1  0.416482  0.375246  0.498658  1
  W  W26  1  0.499911  0.500241  0.498254  1
  W  W27  1  0.583333  0.625086  0.498142  1
  W  W28  1  0.667023  0.749804  0.498928  1
  W  W29  1  0.750679  0.874393  0.500796  1
  W  W30  1  0.332539  -0.000636  0.500930  1
  W  W31  1  0.416306  0.124515  0.499485  1
  W  W32  1  0.499844  0.249786  0.498934  1
  W  W33  1  0.583333  0.375078  0.498478  1
  W  W34  1  0.666755  0.500241  0.498253  1
  W  W35  1  0.750222  0.625225  0.498922  1
  W  W36  1  0.834580  0.749913  0.501387  1
  W  W37  1  0.918546  0.873999  0.505615  1
  W  W38  1  0.499697  -0.000656  0.500054  1
  W  W39  1  0.583333  0.124451  0.499481  1
  W  W40  1  0.666823  0.249786  0.498934  1
  W  W41  1  0.750185  0.375246  0.498658  1
  W  W42  1  0.833604  0.500690  0.499164  1
  W  W43  1  0.917248  0.626232  0.501554  1
  W  W44  1  0.666970  -0.000656  0.500054  1
  W  W45  1  0.750361  0.124516  0.499486  1
  W  W46  1  0.833628  0.249938  0.498905  1
  W  W47  1  0.916847  0.375544  0.499238  1
  W  W48  1  0.834128  -0.000636  0.500931  1
  W  W49  1  0.917136  0.124564  0.499349  1
  S  S50  1  0.163613  0.911788  0.395103  1
  S  S51  1  0.083333  0.544463  0.392179  1
  S  S52  1  0.163327  0.671536  0.395173  1
  S  S53  1  0.243648  0.791792  0.395114  1
  S  S54  1  0.330900  0.915259  0.392025  1
  S  S55  1  0.083333  0.292356  0.388622  1
  S  S56  1  0.166392  0.418048  0.389420  1
  S  S57  1  0.249012  0.543270  0.389840  1
  S  S58  1  0.332117  0.667322  0.389729  1
  S  S59  1  0.414983  0.791571  0.389569  1
  S  S60  1  0.499239  0.915990  0.389511  1
  S  S61  1  0.083333  0.040548  0.389940  1
  S  S62  1  0.166528  0.166447  0.388514  1
  S  S63  1  0.249772  0.292058  0.388478  1
  S  S64  1  0.332906  0.417308  0.388437  1
  S  S65  1  0.416134  0.542079  0.387963  1
  S  S66  1  0.499581  0.666853  0.387721  1
  S  S67  1  0.583333  0.791531  0.388364  1
  S  S68  1  0.667428  0.915990  0.389512  1
  S  S69  1  0.249091  0.040232  0.389888  1
  S  S70  1  0.332965  0.166126  0.388706  1
  S  S71  1  0.416449  0.291577  0.388420  1
  S  S72  1  0.499827  0.416747  0.387915  1
  S  S73  1  0.583333  0.541809  0.387438  1
  S  S74  1  0.667085  0.666853  0.387721  1
  S  S75  1  0.751684  0.791572  0.389570  1
  S  S76  1  0.835768  0.915259  0.392026  1
  S  S77  1  0.415899  0.040638  0.389636  1
  S  S78  1  0.499814  0.166010  0.388898  1
  S  S79  1  0.583333  0.291372  0.388436  1
  S  S80  1  0.666839  0.416747  0.387915  1
  S  S81  1  0.750532  0.542079  0.387963  1
  S  S82  1  0.834549  0.667322  0.389729  1
  S  S83  1  0.923018  0.791794  0.395115  1
  S  S84  1  0.003054  0.911788  0.395104  1
  S  S85  1  0.583333  0.040777  0.389373  1
  S  S86  1  0.666853  0.166010  0.388897  1
  S  S87  1  0.750218  0.291577  0.388420  1
  S  S88  1  0.833761  0.417308  0.388437  1
  S  S89  1  0.917654  0.543270  0.389840  1
  S  S90  1  0.003339  0.671536  0.395173  1
  S  S91  1  0.750768  0.040638  0.389638  1
  S  S92  1  0.833702  0.166126  0.388707  1
  S  S93  1  0.916895  0.292059  0.388477  1
  S  S94  1  0.000274  0.418048  0.389420  1
  S  S95  1  0.917576  0.040232  0.389889  1
  S  S96  1  0.000139  0.166447  0.388515  1
  S  S97  1  0.083333  0.791720  0.626765  1
  S  S98  1  0.166173  0.917599  0.617353  1
  S  S99  1  0.083333  0.541658  0.613005  1
  S  S100  1  0.167916  0.666738  0.617461  1
  S  S101  1  0.250810  0.790774  0.617327  1
  S  S102  1  0.333681  0.916576  0.612845  1
  S  S103  1  0.083334  0.291926  0.609741  1
  S  S104  1  0.166804  0.417028  0.610579  1
  S  S105  1  0.250511  0.542223  0.611204  1
  S  S106  1  0.333906  0.666526  0.611238  1
  S  S107  1  0.416781  0.790948  0.610977  1
  S  S108  1  0.500079  0.916019  0.610758  1
  S  S109  1  0.083334  0.042050  0.611322  1
  S  S110  1  0.166516  0.166811  0.609782  1
  S  S111  1  0.249885  0.291895  0.609508  1
  S  S112  1  0.333393  0.417103  0.609517  1
  S  S113  1  0.416872  0.541884  0.609437  1
  S  S114  1  0.500154  0.666476  0.609354  1
  S  S115  1  0.583333  0.791028  0.609750  1
  S  S116  1  0.666588  0.916019  0.610758  1
  S  S117  1  0.249407  0.041722  0.611132  1
  S  S118  1  0.332936  0.166558  0.609679  1
  S  S119  1  0.416476  0.291761  0.609222  1
  S  S120  1  0.499994  0.416923  0.608936  1
  S  S121  1  0.583333  0.541823  0.608845  1
  S  S122  1  0.666513  0.666476  0.609355  1
  S  S123  1  0.749886  0.790948  0.610977  1
  S  S124  1  0.832985  0.916576  0.612846  1
  S  S125  1  0.416455  0.041385  0.610702  1
  S  S126  1  0.499838  0.166418  0.609698  1
  S  S127  1  0.583333  0.291693  0.609132  1
  S  S128  1  0.666673  0.416923  0.608936  1
  S  S129  1  0.749795  0.541884  0.609437  1
  S  S130  1  0.832761  0.666526  0.611238  1
  S  S131  1  0.915856  0.790774  0.617328  1
  S  S132  1  0.000494  0.917598  0.617354  1
  S  S133  1  0.583334  0.041158  0.610354  1
  S  S134  1  0.666828  0.166418  0.609698  1
  S  S135  1  0.750191  0.291761  0.609222  1
  S  S136  1  0.833273  0.417103  0.609517  1
  S  S137  1  0.916155  0.542223  0.611204  1
  S  S138  1  -0.001250  0.666738  0.617461  1
  S  S139  1  0.750211  0.041385  0.610703  1
  S  S140  1  0.833731  0.166559  0.609680  1
  S  S141  1  0.916781  0.291895  0.609508  1
  S  S142  1  -0.000137  0.417028  0.610579  1
  S  S143  1  0.917260  0.041722  0.611132  1
  S  S144  1  0.000151  0.166811  0.609782  1
