# 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  0.083344  0.796847  0.293860  1
  W  W2  1  0.005291  0.749622  0.511470  1
  W  W3  1  0.083337  0.874474  0.513734  1
  W  W4  1  0.000021  0.500323  0.501286  1
  W  W5  1  0.083333  0.625632  0.506002  1
  W  W6  1  0.161370  0.749626  0.511465  1
  W  W7  1  0.248171  0.874583  0.505387  1
  W  W8  1  0.000007  0.250162  0.499716  1
  W  W9  1  0.083334  0.375266  0.500174  1
  W  W10  1  0.166647  0.500323  0.501282  1
  W  W11  1  0.249224  0.625669  0.501535  1
  W  W12  1  0.331698  0.749836  0.501136  1
  W  W13  1  0.416005  0.874582  0.500197  1
  W  W14  1  0.000494  -0.000247  0.502864  1
  W  W15  1  0.083334  0.125155  0.500613  1
  W  W16  1  0.166658  0.250161  0.499715  1
  W  W17  1  0.249966  0.375180  0.499442  1
  W  W18  1  0.333120  0.500291  0.499074  1
  W  W19  1  0.416332  0.625044  0.498679  1
  W  W20  1  0.499503  0.749854  0.498445  1
  W  W21  1  0.583334  0.874663  0.498793  1
  W  W22  1  0.166173  -0.000247  0.502861  1
  W  W23  1  0.249826  0.124915  0.500020  1
  W  W24  1  0.333263  0.250008  0.499005  1
  W  W25  1  0.416596  0.375084  0.498366  1
  W  W26  1  0.499909  0.500063  0.497913  1
  W  W27  1  0.583332  0.625008  0.497807  1
  W  W28  1  0.667160  0.749855  0.498447  1
  W  W29  1  0.750658  0.874584  0.500202  1
  W  W30  1  0.332807  -0.000311  0.500904  1
  W  W31  1  0.416507  0.124786  0.499161  1
  W  W32  1  0.499953  0.249903  0.498378  1
  W  W33  1  0.583334  0.374998  0.497935  1
  W  W34  1  0.666757  0.500064  0.497917  1
  W  W35  1  0.750331  0.625045  0.498684  1
  W  W36  1  0.834966  0.749839  0.501144  1
  W  W37  1  0.918498  0.874581  0.505392  1
  W  W38  1  0.499783  -0.000368  0.499260  1
  W  W39  1  0.583334  0.124752  0.498740  1
  W  W40  1  0.666715  0.249905  0.498380  1
  W  W41  1  0.750073  0.375084  0.498368  1
  W  W42  1  0.833548  0.500292  0.499080  1
  W  W43  1  0.917441  0.625668  0.501539  1
  W  W44  1  0.666884  -0.000367  0.499263  1
  W  W45  1  0.750161  0.124788  0.499165  1
  W  W46  1  0.833405  0.250009  0.499008  1
  W  W47  1  0.916703  0.375182  0.499447  1
  W  W48  1  0.833862  -0.000309  0.500906  1
  W  W49  1  0.916840  0.124915  0.500021  1
  S  S50  1  0.163541  0.913326  0.395551  1
  S  S51  1  0.083334  0.543302  0.392309  1
  S  S52  1  0.162839  0.669850  0.394423  1
  S  S53  1  0.242532  0.791350  0.395361  1
  S  S54  1  0.330894  0.915610  0.391757  1
  S  S55  1  0.083332  0.291997  0.389126  1
  S  S56  1  0.166397  0.417393  0.389592  1
  S  S57  1  0.248913  0.542679  0.389915  1
  S  S58  1  0.331813  0.667123  0.389637  1
  S  S59  1  0.414621  0.791552  0.389223  1
  S  S60  1  0.499220  0.916197  0.388731  1
  S  S61  1  0.083332  0.041077  0.391331  1
  S  S62  1  0.166471  0.166541  0.389330  1
  S  S63  1  0.249744  0.291800  0.388611  1
  S  S64  1  0.332859  0.416942  0.388202  1
  S  S65  1  0.416061  0.541840  0.387691  1
  S  S66  1  0.499475  0.666733  0.387485  1
  S  S67  1  0.583332  0.791488  0.387878  1
  S  S68  1  0.667445  0.916200  0.388732  1
  S  S69  1  0.249018  0.040757  0.390529  1
  S  S70  1  0.332920  0.166355  0.388661  1
  S  S71  1  0.416393  0.291550  0.387826  1
  S  S72  1  0.499806  0.416622  0.387253  1
  S  S73  1  0.583335  0.541686  0.387057  1
  S  S74  1  0.667189  0.666734  0.387489  1
  S  S75  1  0.752045  0.791553  0.389228  1
  S  S76  1  0.835772  0.915609  0.391767  1
  S  S77  1  0.415828  0.041023  0.389090  1
  S  S78  1  0.499788  0.166269  0.388031  1
  S  S79  1  0.583334  0.291426  0.387459  1
  S  S80  1  0.666864  0.416621  0.387258  1
  S  S81  1  0.750605  0.541841  0.387698  1
  S  S82  1  0.834853  0.667126  0.389644  1
  S  S83  1  0.924130  0.791353  0.395368  1
  S  S84  1  0.003134  0.913324  0.395551  1
  S  S85  1  0.583335  0.041139  0.388432  1
  S  S86  1  0.666881  0.166271  0.388034  1
  S  S87  1  0.750274  0.291550  0.387829  1
  S  S88  1  0.833810  0.416945  0.388207  1
  S  S89  1  0.917753  0.542680  0.389917  1
  S  S90  1  0.003819  0.669846  0.394426  1
  S  S91  1  0.750841  0.041026  0.389097  1
  S  S92  1  0.833746  0.166356  0.388663  1
  S  S93  1  0.916924  0.291804  0.388614  1
  S  S94  1  0.000271  0.417394  0.389595  1
  S  S95  1  0.917651  0.040757  0.390529  1
  S  S96  1  0.000194  0.166542  0.389333  1
  S  S97  1  0.083335  0.792420  0.625197  1
  S  S98  1  0.167804  0.918345  0.618286  1
  S  S99  1  0.083337  0.540515  0.613627  1
  S  S100  1  0.167871  0.665854  0.617584  1
  S  S101  1  0.250006  0.790966  0.615984  1
  S  S102  1  0.333919  0.916648  0.612422  1
  S  S103  1  0.083333  0.291758  0.610573  1
  S  S104  1  0.166966  0.416426  0.611033  1
  S  S105  1  0.250674  0.541664  0.611239  1
  S  S106  1  0.333808  0.666504  0.610805  1
  S  S107  1  0.416528  0.791041  0.610337  1
  S  S108  1  0.500178  0.916267  0.609929  1
  S  S109  1  0.083336  0.042572  0.612723  1
  S  S110  1  0.166835  0.167042  0.610858  1
  S  S111  1  0.250267  0.291783  0.610112  1
  S  S112  1  0.333658  0.416794  0.609618  1
  S  S113  1  0.416953  0.541672  0.609243  1
  S  S114  1  0.500106  0.666483  0.608904  1
  S  S115  1  0.583331  0.791206  0.609019  1
  S  S116  1  0.666488  0.916269  0.609935  1
  S  S117  1  0.250196  0.042211  0.611855  1
  S  S118  1  0.333534  0.166813  0.610055  1
  S  S119  1  0.416851  0.291775  0.609254  1
  S  S120  1  0.500119  0.416745  0.608753  1
  S  S121  1  0.583330  0.541688  0.608512  1
  S  S122  1  0.666555  0.666486  0.608908  1
  S  S123  1  0.750133  0.791044  0.610341  1
  S  S124  1  0.832750  0.916650  0.612424  1
  S  S125  1  0.416902  0.041668  0.610385  1
  S  S126  1  0.500081  0.166672  0.609393  1
  S  S127  1  0.583332  0.291728  0.608892  1
  S  S128  1  0.666548  0.416746  0.608754  1
  S  S129  1  0.749714  0.541671  0.609247  1
  S  S130  1  0.832855  0.666505  0.610807  1
  S  S131  1  0.916658  0.790965  0.615997  1
  S  S132  1  -0.001139  0.918343  0.618286  1
  S  S133  1  0.583332  0.041459  0.609636  1
  S  S134  1  0.666585  0.166674  0.609392  1
  S  S135  1  0.749816  0.291777  0.609260  1
  S  S136  1  0.833009  0.416794  0.609623  1
  S  S137  1  0.915994  0.541666  0.611243  1
  S  S138  1  -0.001202  0.665850  0.617588  1
  S  S139  1  0.749766  0.041667  0.610388  1
  S  S140  1  0.833135  0.166814  0.610059  1
  S  S141  1  0.916399  0.291783  0.610115  1
  S  S142  1  -0.000298  0.416426  0.611038  1
  S  S143  1  0.916473  0.042213  0.611859  1
  S  S144  1  -0.000167  0.167041  0.610856  1
