# generated using pymatgen
data_BaW47S96
_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   BaW47S96
_chemical_formula_sum   'Ba1 W47 S96'
_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  0.000006  0.746873  0.500000  1
  W  W2  1  0.091743  0.881473  0.499999  1
  W  W3  1  -0.000001  0.492402  0.500001  1
  W  W4  1  0.084184  0.612514  0.500000  1
  W  W5  1  0.176318  0.755231  0.499999  1
  W  W6  1  0.255314  0.878458  0.499998  1
  W  W7  1  -0.000000  0.248382  0.499999  1
  W  W8  1  0.084086  0.371269  0.500000  1
  W  W9  1  0.168911  0.494753  0.500000  1
  W  W10  1  0.249440  0.624969  0.500000  1
  W  W11  1  0.337233  0.750868  0.499998  1
  W  W12  1  0.418349  0.876741  0.499998  1
  W  W13  1  0.000000  0.000789  0.499999  1
  W  W14  1  0.083743  0.125171  0.499998  1
  W  W15  1  0.167455  0.248911  0.499999  1
  W  W16  1  0.251346  0.373015  0.500000  1
  W  W17  1  0.333630  0.499628  0.500000  1
  W  W18  1  0.416697  0.625057  0.500000  1
  W  W19  1  0.500001  0.750544  0.499999  1
  W  W20  1  0.581654  0.876741  0.499999  1
  W  W21  1  0.170126  0.004148  0.499998  1
  W  W22  1  0.251673  0.126603  0.499998  1
  W  W23  1  0.334329  0.250319  0.499999  1
  W  W24  1  0.416993  0.375304  0.500000  1
  W  W25  1  0.499999  0.500099  0.500000  1
  W  W26  1  0.583301  0.625057  0.500000  1
  W  W27  1  0.662768  0.750867  0.500000  1
  W  W28  1  0.744689  0.878456  0.499999  1
  W  W29  1  0.335517  0.002474  0.499997  1
  W  W30  1  0.417426  0.126557  0.499998  1
  W  W31  1  0.500000  0.251004  0.499999  1
  W  W32  1  0.583006  0.375303  0.500000  1
  W  W33  1  0.666369  0.499626  0.500001  1
  W  W34  1  0.750557  0.624967  0.500001  1
  W  W35  1  0.823686  0.755227  0.500000  1
  W  W36  1  0.908259  0.881470  0.500000  1
  W  W37  1  0.500000  0.001861  0.499998  1
  W  W38  1  0.582575  0.126556  0.499999  1
  W  W39  1  0.665671  0.250318  0.500000  1
  W  W40  1  0.748653  0.373015  0.500001  1
  W  W41  1  0.831086  0.494752  0.500001  1
  W  W42  1  0.915810  0.612515  0.500000  1
  W  W43  1  0.664485  0.002472  0.499999  1
  W  W44  1  0.748328  0.126599  0.499999  1
  W  W45  1  0.832544  0.248910  0.500000  1
  W  W46  1  0.915913  0.371268  0.500001  1
  W  W47  1  0.829876  0.004146  0.499999  1
  W  W48  1  0.916257  0.125171  0.499999  1
  S  S49  1  0.102708  0.802721  0.384899  1
  S  S50  1  0.173334  0.922802  0.388699  1
  S  S51  1  0.085513  0.531504  0.388166  1
  S  S52  1  0.163798  0.667437  0.393021  1
  S  S53  1  0.258230  0.794740  0.388271  1
  S  S54  1  0.336782  0.919519  0.388423  1
  S  S55  1  0.083759  0.289100  0.388746  1
  S  S56  1  0.168050  0.412473  0.388705  1
  S  S57  1  0.250340  0.541125  0.389527  1
  S  S58  1  0.333269  0.666573  0.389471  1
  S  S59  1  0.418764  0.792972  0.388710  1
  S  S60  1  0.500001  0.918687  0.388545  1
  S  S61  1  0.083804  0.042474  0.389244  1
  S  S62  1  0.167307  0.166427  0.388920  1
  S  S63  1  0.250864  0.290477  0.388799  1
  S  S64  1  0.333785  0.416403  0.389103  1
  S  S65  1  0.416738  0.541694  0.389327  1
  S  S66  1  0.499999  0.666711  0.389278  1
  S  S67  1  0.581237  0.792971  0.388709  1
  S  S68  1  0.663220  0.919518  0.388422  1
  S  S69  1  0.252824  0.044517  0.388465  1
  S  S70  1  0.334541  0.167850  0.388643  1
  S  S71  1  0.417059  0.292408  0.388896  1
  S  S72  1  0.499999  0.417044  0.389045  1
  S  S73  1  0.583260  0.541693  0.389326  1
  S  S74  1  0.666729  0.666572  0.389470  1
  S  S75  1  0.741773  0.794738  0.388271  1
  S  S76  1  0.826670  0.922799  0.388699  1
  S  S77  1  0.417788  0.043756  0.388595  1
  S  S78  1  0.500000  0.168193  0.388738  1
  S  S79  1  0.582941  0.292408  0.388896  1
  S  S80  1  0.666214  0.416402  0.389103  1
  S  S81  1  0.749658  0.541122  0.389526  1
  S  S82  1  0.836197  0.667434  0.393020  1
  S  S83  1  0.897297  0.802716  0.384901  1
  S  S84  1  0.000001  0.916709  0.392025  1
  S  S85  1  0.582213  0.043755  0.388594  1
  S  S86  1  0.665459  0.167849  0.388642  1
  S  S87  1  0.749136  0.290476  0.388799  1
  S  S88  1  0.831949  0.412472  0.388704  1
  S  S89  1  0.914485  0.531504  0.388166  1
  S  S90  1  -0.000003  0.642527  0.383496  1
  S  S91  1  0.747177  0.044515  0.388464  1
  S  S92  1  0.832693  0.166426  0.388920  1
  S  S93  1  0.916241  0.289100  0.388746  1
  S  S94  1  -0.000001  0.410919  0.388497  1
  S  S95  1  0.916197  0.042473  0.389244  1
  S  S96  1  -0.000000  0.165883  0.388966  1
  S  S97  1  0.102707  0.802721  0.615101  1
  S  S98  1  0.173333  0.922802  0.611304  1
  S  S99  1  0.085513  0.531504  0.611833  1
  S  S100  1  0.163798  0.667437  0.606979  1
  S  S101  1  0.258230  0.794740  0.611731  1
  S  S102  1  0.336782  0.919519  0.611579  1
  S  S103  1  0.083759  0.289100  0.611254  1
  S  S104  1  0.168050  0.412473  0.611295  1
  S  S105  1  0.250340  0.541125  0.610473  1
  S  S106  1  0.333269  0.666573  0.610530  1
  S  S107  1  0.418764  0.792972  0.611292  1
  S  S108  1  0.500001  0.918687  0.611456  1
  S  S109  1  0.083803  0.042474  0.610757  1
  S  S110  1  0.167307  0.166427  0.611082  1
  S  S111  1  0.250864  0.290477  0.611201  1
  S  S112  1  0.333785  0.416403  0.610897  1
  S  S113  1  0.416738  0.541694  0.610673  1
  S  S114  1  0.499999  0.666711  0.610722  1
  S  S115  1  0.581237  0.792972  0.611291  1
  S  S116  1  0.663220  0.919518  0.611578  1
  S  S117  1  0.252824  0.044517  0.611538  1
  S  S118  1  0.334542  0.167850  0.611359  1
  S  S119  1  0.417059  0.292409  0.611104  1
  S  S120  1  0.499999  0.417044  0.610955  1
  S  S121  1  0.583260  0.541693  0.610673  1
  S  S122  1  0.666729  0.666572  0.610530  1
  S  S123  1  0.741773  0.794738  0.611729  1
  S  S124  1  0.826670  0.922799  0.611302  1
  S  S125  1  0.417788  0.043756  0.611408  1
  S  S126  1  0.500000  0.168194  0.611264  1
  S  S127  1  0.582941  0.292408  0.611104  1
  S  S128  1  0.666214  0.416402  0.610897  1
  S  S129  1  0.749658  0.541122  0.610473  1
  S  S130  1  0.836197  0.667434  0.606980  1
  S  S131  1  0.897297  0.802716  0.615099  1
  S  S132  1  0.000001  0.916709  0.607975  1
  S  S133  1  0.582213  0.043755  0.611407  1
  S  S134  1  0.665459  0.167849  0.611359  1
  S  S135  1  0.749136  0.290476  0.611201  1
  S  S136  1  0.831949  0.412472  0.611295  1
  S  S137  1  0.914484  0.531504  0.611833  1
  S  S138  1  -0.000003  0.642527  0.616504  1
  S  S139  1  0.747177  0.044515  0.611537  1
  S  S140  1  0.832693  0.166427  0.611081  1
  S  S141  1  0.916241  0.289100  0.611254  1
  S  S142  1  -0.000001  0.410919  0.611502  1
  S  S143  1  0.916197  0.042473  0.610757  1
  S  S144  1  -0.000000  0.165883  0.611035  1
