# 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  0.000000  0.749547  0.500000  1
  W  W2  1  0.092754  0.881114  0.500000  1
  W  W3  1  -0.000000  0.492999  0.499996  1
  W  W4  1  0.084480  0.614101  0.499999  1
  W  W5  1  0.177121  0.754261  0.500000  1
  W  W6  1  0.255709  0.878422  0.500000  1
  W  W7  1  0.000001  0.248131  0.499997  1
  W  W8  1  0.083919  0.371335  0.499996  1
  W  W9  1  0.168581  0.494754  0.499997  1
  W  W10  1  0.249880  0.624757  0.499999  1
  W  W11  1  0.338022  0.751108  0.499999  1
  W  W12  1  0.418515  0.876910  0.499998  1
  W  W13  1  0.000000  0.000008  0.500000  1
  W  W14  1  0.083721  0.124732  0.499999  1
  W  W15  1  0.167322  0.248758  0.499998  1
  W  W16  1  0.251026  0.372988  0.499997  1
  W  W17  1  0.333653  0.499565  0.499998  1
  W  W18  1  0.416868  0.625021  0.499998  1
  W  W19  1  0.499999  0.750824  0.499997  1
  W  W20  1  0.581485  0.876910  0.499997  1
  W  W21  1  0.170431  0.003775  0.500000  1
  W  W22  1  0.251688  0.126473  0.499999  1
  W  W23  1  0.334227  0.250292  0.499997  1
  W  W24  1  0.416941  0.375242  0.499996  1
  W  W25  1  0.500000  0.500048  0.499997  1
  W  W26  1  0.583132  0.625021  0.499998  1
  W  W27  1  0.661979  0.751108  0.499998  1
  W  W28  1  0.744290  0.878422  0.499998  1
  W  W29  1  0.335674  0.002504  0.499999  1
  W  W30  1  0.417414  0.126614  0.499997  1
  W  W31  1  0.500000  0.251002  0.499996  1
  W  W32  1  0.583059  0.375242  0.499995  1
  W  W33  1  0.666347  0.499564  0.499996  1
  W  W34  1  0.750118  0.624757  0.499999  1
  W  W35  1  0.822878  0.754261  0.499999  1
  W  W36  1  0.907245  0.881114  0.500000  1
  W  W37  1  0.500000  0.002057  0.499997  1
  W  W38  1  0.582587  0.126614  0.499996  1
  W  W39  1  0.665774  0.250292  0.499995  1
  W  W40  1  0.748975  0.372988  0.499995  1
  W  W41  1  0.831418  0.494754  0.499995  1
  W  W42  1  0.915519  0.614101  0.500000  1
  W  W43  1  0.664326  0.002504  0.499996  1
  W  W44  1  0.748314  0.126474  0.499997  1
  W  W45  1  0.832679  0.248758  0.499997  1
  W  W46  1  0.916081  0.371334  0.499995  1
  W  W47  1  0.829570  0.003776  0.499998  1
  W  W48  1  0.916280  0.124733  0.499999  1
  S  S49  1  0.103994  0.802230  0.384945  1
  S  S50  1  0.173820  0.922541  0.388407  1
  S  S51  1  0.085370  0.532473  0.388550  1
  S  S52  1  0.165294  0.667044  0.392751  1
  S  S53  1  0.258858  0.794581  0.388466  1
  S  S54  1  0.336953  0.919563  0.388367  1
  S  S55  1  0.083625  0.289043  0.388817  1
  S  S56  1  0.167729  0.412582  0.388674  1
  S  S57  1  0.250287  0.540820  0.389559  1
  S  S58  1  0.333717  0.666640  0.389532  1
  S  S59  1  0.419063  0.793260  0.388485  1
  S  S60  1  0.500000  0.918937  0.388515  1
  S  S61  1  0.083795  0.041898  0.389358  1
  S  S62  1  0.167206  0.166180  0.388985  1
  S  S63  1  0.250663  0.290435  0.388834  1
  S  S64  1  0.333624  0.416323  0.389189  1
  S  S65  1  0.416753  0.541649  0.389328  1
  S  S66  1  0.500000  0.666828  0.389316  1
  S  S67  1  0.580937  0.793260  0.388485  1
  S  S68  1  0.663047  0.919563  0.388368  1
  S  S69  1  0.252910  0.044383  0.388470  1
  S  S70  1  0.334478  0.167843  0.388660  1
  S  S71  1  0.416994  0.292383  0.388922  1
  S  S72  1  0.500000  0.416988  0.389086  1
  S  S73  1  0.583248  0.541649  0.389328  1
  S  S74  1  0.666283  0.666639  0.389532  1
  S  S75  1  0.741142  0.794581  0.388467  1
  S  S76  1  0.826179  0.922541  0.388407  1
  S  S77  1  0.417803  0.043859  0.388542  1
  S  S78  1  0.500000  0.168233  0.388738  1
  S  S79  1  0.583006  0.292384  0.388922  1
  S  S80  1  0.666376  0.416322  0.389189  1
  S  S81  1  0.749713  0.540820  0.389560  1
  S  S82  1  0.834704  0.667044  0.392751  1
  S  S83  1  0.896004  0.802230  0.384944  1
  S  S84  1  -0.000000  0.915640  0.392514  1
  S  S85  1  0.582198  0.043859  0.388542  1
  S  S86  1  0.665523  0.167843  0.388660  1
  S  S87  1  0.749338  0.290435  0.388835  1
  S  S88  1  0.832271  0.412581  0.388675  1
  S  S89  1  0.914630  0.532473  0.388550  1
  S  S90  1  -0.000000  0.644999  0.385040  1
  S  S91  1  0.747090  0.044383  0.388470  1
  S  S92  1  0.832795  0.166180  0.388986  1
  S  S93  1  0.916376  0.289043  0.388817  1
  S  S94  1  -0.000000  0.411394  0.388548  1
  S  S95  1  0.916206  0.041898  0.389358  1
  S  S96  1  0.000000  0.165506  0.389047  1
  S  S97  1  0.103994  0.802230  0.615055  1
  S  S98  1  0.173820  0.922541  0.611593  1
  S  S99  1  0.085370  0.532473  0.611453  1
  S  S100  1  0.165294  0.667044  0.607249  1
  S  S101  1  0.258857  0.794581  0.611534  1
  S  S102  1  0.336953  0.919563  0.611634  1
  S  S103  1  0.083626  0.289043  0.611185  1
  S  S104  1  0.167729  0.412582  0.611329  1
  S  S105  1  0.250287  0.540820  0.610443  1
  S  S106  1  0.333716  0.666640  0.610470  1
  S  S107  1  0.419062  0.793260  0.611517  1
  S  S108  1  0.500000  0.918937  0.611488  1
  S  S109  1  0.083795  0.041898  0.610643  1
  S  S110  1  0.167206  0.166180  0.611016  1
  S  S111  1  0.250663  0.290434  0.611167  1
  S  S112  1  0.333624  0.416323  0.610815  1
  S  S113  1  0.416752  0.541649  0.610675  1
  S  S114  1  0.500000  0.666828  0.610686  1
  S  S115  1  0.580938  0.793260  0.611517  1
  S  S116  1  0.663047  0.919563  0.611635  1
  S  S117  1  0.252910  0.044383  0.611531  1
  S  S118  1  0.334478  0.167843  0.611342  1
  S  S119  1  0.416994  0.292383  0.611082  1
  S  S120  1  0.500000  0.416988  0.610918  1
  S  S121  1  0.583248  0.541649  0.610676  1
  S  S122  1  0.666282  0.666640  0.610471  1
  S  S123  1  0.741142  0.794581  0.611535  1
  S  S124  1  0.826180  0.922541  0.611594  1
  S  S125  1  0.417803  0.043859  0.611461  1
  S  S126  1  0.500000  0.168233  0.611266  1
  S  S127  1  0.583006  0.292384  0.611082  1
  S  S128  1  0.666376  0.416323  0.610815  1
  S  S129  1  0.749713  0.540820  0.610444  1
  S  S130  1  0.834704  0.667044  0.607251  1
  S  S131  1  0.896004  0.802230  0.615056  1
  S  S132  1  -0.000000  0.915640  0.607486  1
  S  S133  1  0.582198  0.043858  0.611461  1
  S  S134  1  0.665523  0.167843  0.611342  1
  S  S135  1  0.749338  0.290434  0.611168  1
  S  S136  1  0.832270  0.412582  0.611330  1
  S  S137  1  0.914630  0.532473  0.611453  1
  S  S138  1  -0.000000  0.645000  0.614961  1
  S  S139  1  0.747091  0.044383  0.611532  1
  S  S140  1  0.832795  0.166180  0.611017  1
  S  S141  1  0.916376  0.289043  0.611185  1
  S  S142  1  -0.000000  0.411394  0.611456  1
  S  S143  1  0.916206  0.041898  0.610643  1
  S  S144  1  0.000001  0.165506  0.610955  1
