# 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  0.749569  0.500000  1
  W  W2  1  0.093776  0.881250  0.499998  1
  W  W3  1  -0.000000  0.493175  0.500000  1
  W  W4  1  0.084133  0.613428  0.500000  1
  W  W5  1  0.177748  0.754910  0.499999  1
  W  W6  1  0.255735  0.878379  0.499998  1
  W  W7  1  -0.000000  0.248575  0.500000  1
  W  W8  1  0.084011  0.371687  0.500000  1
  W  W9  1  0.168918  0.495316  0.500000  1
  W  W10  1  0.249761  0.624743  0.499999  1
  W  W11  1  0.337704  0.750463  0.499998  1
  W  W12  1  0.418527  0.876544  0.499997  1
  W  W13  1  -0.000000  0.000016  0.499999  1
  W  W14  1  0.083698  0.124976  0.500000  1
  W  W15  1  0.167272  0.249021  0.500000  1
  W  W16  1  0.251217  0.373151  0.500000  1
  W  W17  1  0.333672  0.499458  0.500000  1
  W  W18  1  0.416892  0.624707  0.500000  1
  W  W19  1  0.500000  0.750177  0.499998  1
  W  W20  1  0.581473  0.876544  0.499999  1
  W  W21  1  0.169775  0.003887  0.499997  1
  W  W22  1  0.251489  0.126664  0.500000  1
  W  W23  1  0.334201  0.250326  0.500000  1
  W  W24  1  0.416972  0.375165  0.500000  1
  W  W25  1  0.500000  0.499768  0.500000  1
  W  W26  1  0.583108  0.624707  0.500000  1
  W  W27  1  0.662297  0.750463  0.499999  1
  W  W28  1  0.744265  0.878379  0.500000  1
  W  W29  1  0.335548  0.002415  0.499998  1
  W  W30  1  0.417348  0.126507  0.499999  1
  W  W31  1  0.500000  0.250921  0.500000  1
  W  W32  1  0.583028  0.375165  0.500000  1
  W  W33  1  0.666327  0.499458  0.500000  1
  W  W34  1  0.750239  0.624743  0.500000  1
  W  W35  1  0.822252  0.754910  0.500000  1
  W  W36  1  0.906224  0.881250  0.500000  1
  W  W37  1  0.500000  0.001792  0.499999  1
  W  W38  1  0.582652  0.126507  0.500000  1
  W  W39  1  0.665799  0.250326  0.500000  1
  W  W40  1  0.748783  0.373151  0.500000  1
  W  W41  1  0.831082  0.495316  0.500000  1
  W  W42  1  0.915867  0.613428  0.500000  1
  W  W43  1  0.664452  0.002415  0.500000  1
  W  W44  1  0.748511  0.126663  0.500000  1
  W  W45  1  0.832728  0.249021  0.500000  1
  W  W46  1  0.915989  0.371687  0.500000  1
  W  W47  1  0.830225  0.003887  0.500000  1
  W  W48  1  0.916302  0.124976  0.500000  1
  S  S49  1  0.104786  0.802685  0.384311  1
  S  S50  1  0.174077  0.922852  0.388143  1
  S  S51  1  0.085514  0.532334  0.388250  1
  S  S52  1  0.164311  0.667556  0.392744  1
  S  S53  1  0.259205  0.794569  0.388177  1
  S  S54  1  0.337094  0.919476  0.388407  1
  S  S55  1  0.083673  0.289403  0.388771  1
  S  S56  1  0.167972  0.412888  0.388765  1
  S  S57  1  0.250530  0.541027  0.389379  1
  S  S58  1  0.333591  0.666191  0.389397  1
  S  S59  1  0.419030  0.792748  0.388635  1
  S  S60  1  0.500000  0.918610  0.388514  1
  S  S61  1  0.083417  0.042106  0.389216  1
  S  S62  1  0.167144  0.166465  0.388906  1
  S  S63  1  0.250699  0.290571  0.388813  1
  S  S64  1  0.333763  0.416254  0.389047  1
  S  S65  1  0.416842  0.541354  0.389263  1
  S  S66  1  0.500000  0.666382  0.389140  1
  S  S67  1  0.580970  0.792748  0.388635  1
  S  S68  1  0.662906  0.919476  0.388406  1
  S  S69  1  0.252659  0.044489  0.388631  1
  S  S70  1  0.334437  0.167845  0.388662  1
  S  S71  1  0.417012  0.292293  0.388874  1
  S  S72  1  0.500000  0.416785  0.388978  1
  S  S73  1  0.583158  0.541354  0.389263  1
  S  S74  1  0.666409  0.666191  0.389397  1
  S  S75  1  0.740795  0.794569  0.388175  1
  S  S76  1  0.825923  0.922852  0.388142  1
  S  S77  1  0.417764  0.043723  0.388575  1
  S  S78  1  0.500000  0.168111  0.388754  1
  S  S79  1  0.582988  0.292293  0.388874  1
  S  S80  1  0.666237  0.416254  0.389047  1
  S  S81  1  0.749470  0.541027  0.389379  1
  S  S82  1  0.835689  0.667556  0.392744  1
  S  S83  1  0.895214  0.802685  0.384310  1
  S  S84  1  0.000000  0.914708  0.392571  1
  S  S85  1  0.582236  0.043723  0.388575  1
  S  S86  1  0.665563  0.167843  0.388662  1
  S  S87  1  0.749300  0.290571  0.388813  1
  S  S88  1  0.832028  0.412888  0.388765  1
  S  S89  1  0.914486  0.532334  0.388250  1
  S  S90  1  -0.000000  0.644323  0.384362  1
  S  S91  1  0.747341  0.044489  0.388630  1
  S  S92  1  0.832856  0.166465  0.388905  1
  S  S93  1  0.916327  0.289403  0.388771  1
  S  S94  1  -0.000000  0.411535  0.388541  1
  S  S95  1  0.916584  0.042106  0.389216  1
  S  S96  1  0.000000  0.165909  0.389084  1
  S  S97  1  0.104785  0.802685  0.615690  1
  S  S98  1  0.174077  0.922852  0.611859  1
  S  S99  1  0.085514  0.532334  0.611751  1
  S  S100  1  0.164311  0.667556  0.607257  1
  S  S101  1  0.259204  0.794570  0.611825  1
  S  S102  1  0.337093  0.919476  0.611595  1
  S  S103  1  0.083673  0.289403  0.611229  1
  S  S104  1  0.167972  0.412888  0.611235  1
  S  S105  1  0.250530  0.541027  0.610621  1
  S  S106  1  0.333591  0.666191  0.610605  1
  S  S107  1  0.419030  0.792748  0.611367  1
  S  S108  1  0.500000  0.918610  0.611487  1
  S  S109  1  0.083416  0.042106  0.610785  1
  S  S110  1  0.167144  0.166465  0.611096  1
  S  S111  1  0.250700  0.290571  0.611187  1
  S  S112  1  0.333763  0.416254  0.610953  1
  S  S113  1  0.416842  0.541354  0.610738  1
  S  S114  1  0.500000  0.666382  0.610861  1
  S  S115  1  0.580970  0.792748  0.611367  1
  S  S116  1  0.662907  0.919476  0.611594  1
  S  S117  1  0.252659  0.044490  0.611371  1
  S  S118  1  0.334437  0.167843  0.611339  1
  S  S119  1  0.417012  0.292293  0.611126  1
  S  S120  1  0.500000  0.416785  0.611022  1
  S  S121  1  0.583158  0.541354  0.610738  1
  S  S122  1  0.666409  0.666191  0.610604  1
  S  S123  1  0.740795  0.794569  0.611825  1
  S  S124  1  0.825923  0.922852  0.611858  1
  S  S125  1  0.417764  0.043723  0.611424  1
  S  S126  1  0.500000  0.168111  0.611247  1
  S  S127  1  0.582988  0.292293  0.611126  1
  S  S128  1  0.666237  0.416254  0.610953  1
  S  S129  1  0.749470  0.541027  0.610621  1
  S  S130  1  0.835689  0.667556  0.607257  1
  S  S131  1  0.895214  0.802685  0.615690  1
  S  S132  1  -0.000000  0.914708  0.607430  1
  S  S133  1  0.582236  0.043723  0.611424  1
  S  S134  1  0.665563  0.167845  0.611338  1
  S  S135  1  0.749300  0.290571  0.611187  1
  S  S136  1  0.832028  0.412888  0.611235  1
  S  S137  1  0.914486  0.532334  0.611751  1
  S  S138  1  -0.000000  0.644323  0.615639  1
  S  S139  1  0.747341  0.044489  0.611370  1
  S  S140  1  0.832856  0.166465  0.611095  1
  S  S141  1  0.916327  0.289403  0.611229  1
  S  S142  1  -0.000000  0.411535  0.611459  1
  S  S143  1  0.916583  0.042106  0.610785  1
  S  S144  1  -0.000000  0.165909  0.610917  1
