# 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  0.791939  0.286785  1
  W  W2  1  0.003462  0.751721  0.513283  1
  W  W3  1  0.083333  0.871568  0.513244  1
  W  W4  1  -0.000005  0.500835  0.500865  1
  W  W5  1  0.083333  0.626964  0.506188  1
  W  W6  1  0.163205  0.751721  0.513283  1
  W  W7  1  0.248105  0.874024  0.506076  1
  W  W8  1  0.000085  0.250320  0.498833  1
  W  W9  1  0.083334  0.375626  0.499450  1
  W  W10  1  0.166672  0.500834  0.500866  1
  W  W11  1  0.249481  0.626051  0.501799  1
  W  W12  1  0.332106  0.749832  0.501727  1
  W  W13  1  0.416080  0.874486  0.500867  1
  W  W14  1  0.000773  -0.000801  0.501923  1
  W  W15  1  0.083333  0.125128  0.499530  1
  W  W16  1  0.166582  0.250320  0.498833  1
  W  W17  1  0.249877  0.375417  0.498878  1
  W  W18  1  0.333135  0.500437  0.498925  1
  W  W19  1  0.416563  0.624978  0.499003  1
  W  W20  1  0.499657  0.749737  0.499031  1
  W  W21  1  0.583333  0.874617  0.499545  1
  W  W22  1  0.165894  -0.000801  0.501923  1
  W  W23  1  0.249626  0.124805  0.499408  1
  W  W24  1  0.333121  0.250075  0.498556  1
  W  W25  1  0.416559  0.375097  0.498120  1
  W  W26  1  0.499954  0.499969  0.497907  1
  W  W27  1  0.583333  0.624865  0.498096  1
  W  W28  1  0.667009  0.749737  0.499031  1
  W  W29  1  0.750587  0.874486  0.500867  1
  W  W30  1  0.332619  -0.000395  0.501020  1
  W  W31  1  0.416391  0.124760  0.499229  1
  W  W32  1  0.499895  0.249870  0.498334  1
  W  W33  1  0.583333  0.374931  0.497857  1
  W  W34  1  0.666712  0.499969  0.497907  1
  W  W35  1  0.750104  0.624978  0.499003  1
  W  W36  1  0.834560  0.749832  0.501727  1
  W  W37  1  0.918561  0.874024  0.506076  1
  W  W38  1  0.499725  -0.000421  0.499836  1
  W  W39  1  0.583333  0.124715  0.499029  1
  W  W40  1  0.666772  0.249870  0.498334  1
  W  W41  1  0.750108  0.375097  0.498120  1
  W  W42  1  0.833532  0.500437  0.498925  1
  W  W43  1  0.917186  0.626051  0.501799  1
  W  W44  1  0.666941  -0.000421  0.499836  1
  W  W45  1  0.750275  0.124760  0.499229  1
  W  W46  1  0.833546  0.250076  0.498556  1
  W  W47  1  0.916790  0.375417  0.498877  1
  W  W48  1  0.834047  -0.000395  0.501020  1
  W  W49  1  0.917041  0.124805  0.499408  1
  S  S50  1  0.163539  0.911881  0.395730  1
  S  S51  1  0.083334  0.544382  0.392294  1
  S  S52  1  0.163322  0.671478  0.395753  1
  S  S53  1  0.243529  0.791744  0.395686  1
  S  S54  1  0.330824  0.915347  0.392309  1
  S  S55  1  0.083333  0.292326  0.388254  1
  S  S56  1  0.166401  0.417881  0.389006  1
  S  S57  1  0.249047  0.543151  0.389799  1
  S  S58  1  0.332195  0.667212  0.390040  1
  S  S59  1  0.414959  0.791541  0.389809  1
  S  S60  1  0.499240  0.916134  0.389424  1
  S  S61  1  0.083333  0.040818  0.390361  1
  S  S62  1  0.166549  0.166591  0.388452  1
  S  S63  1  0.249767  0.292011  0.387942  1
  S  S64  1  0.332933  0.417134  0.387866  1
  S  S65  1  0.416208  0.541913  0.387718  1
  S  S66  1  0.499617  0.666738  0.387798  1
  S  S67  1  0.583333  0.791521  0.388486  1
  S  S68  1  0.667426  0.916134  0.389424  1
  S  S69  1  0.249045  0.040439  0.390099  1
  S  S70  1  0.332963  0.166276  0.388365  1
  S  S71  1  0.416441  0.291535  0.387565  1
  S  S72  1  0.499859  0.416592  0.387096  1
  S  S73  1  0.583333  0.541656  0.387077  1
  S  S74  1  0.667049  0.666738  0.387798  1
  S  S75  1  0.751707  0.791541  0.389809  1
  S  S76  1  0.835842  0.915347  0.392309  1
  S  S77  1  0.415856  0.040869  0.389409  1
  S  S78  1  0.499799  0.166141  0.388152  1
  S  S79  1  0.583333  0.291341  0.387410  1
  S  S80  1  0.666808  0.416592  0.387096  1
  S  S81  1  0.750459  0.541913  0.387718  1
  S  S82  1  0.834471  0.667212  0.390040  1
  S  S83  1  0.923137  0.791744  0.395686  1
  S  S84  1  0.003128  0.911881  0.395730  1
  S  S85  1  0.583333  0.040999  0.388941  1
  S  S86  1  0.666868  0.166141  0.388152  1
  S  S87  1  0.750225  0.291535  0.387565  1
  S  S88  1  0.833733  0.417134  0.387866  1
  S  S89  1  0.917619  0.543151  0.389799  1
  S  S90  1  0.003345  0.671478  0.395753  1
  S  S91  1  0.750811  0.040869  0.389409  1
  S  S92  1  0.833704  0.166276  0.388365  1
  S  S93  1  0.916900  0.292011  0.387942  1
  S  S94  1  0.000267  0.417881  0.389006  1
  S  S95  1  0.917621  0.040439  0.390099  1
  S  S96  1  0.000117  0.166591  0.388452  1
  S  S97  1  0.083333  0.791696  0.627528  1
  S  S98  1  0.166257  0.917845  0.617847  1
  S  S99  1  0.083333  0.541222  0.612980  1
  S  S100  1  0.168064  0.666405  0.617931  1
  S  S101  1  0.251009  0.790745  0.617813  1
  S  S102  1  0.333879  0.916793  0.612902  1
  S  S103  1  0.083333  0.291973  0.609723  1
  S  S104  1  0.166876  0.416742  0.610432  1
  S  S105  1  0.250664  0.541817  0.611159  1
  S  S106  1  0.334127  0.666266  0.611363  1
  S  S107  1  0.416941  0.790990  0.611079  1
  S  S108  1  0.500182  0.916303  0.610666  1
  S  S109  1  0.083333  0.042489  0.611608  1
  S  S110  1  0.166621  0.167137  0.609939  1
  S  S111  1  0.250006  0.291932  0.609447  1
  S  S112  1  0.333529  0.416801  0.609291  1
  S  S113  1  0.417017  0.541472  0.609333  1
  S  S114  1  0.500269  0.666282  0.609378  1
  S  S115  1  0.583333  0.791123  0.609697  1
  S  S116  1  0.666484  0.916303  0.610666  1
  S  S117  1  0.249568  0.042083  0.611348  1
  S  S118  1  0.333149  0.166867  0.609680  1
  S  S119  1  0.416644  0.291776  0.609030  1
  S  S120  1  0.500081  0.416620  0.608679  1
  S  S121  1  0.583333  0.541459  0.608670  1
  S  S122  1  0.666397  0.666282  0.609378  1
  S  S123  1  0.749726  0.790990  0.611079  1
  S  S124  1  0.832787  0.916793  0.612902  1
  S  S125  1  0.416626  0.041741  0.610641  1
  S  S126  1  0.499952  0.166707  0.609524  1
  S  S127  1  0.583333  0.291682  0.608874  1
  S  S128  1  0.666586  0.416620  0.608679  1
  S  S129  1  0.749649  0.541472  0.609333  1
  S  S130  1  0.832540  0.666266  0.611363  1
  S  S131  1  0.915657  0.790745  0.617813  1
  S  S132  1  0.000410  0.917845  0.617848  1
  S  S133  1  0.583333  0.041537  0.610139  1
  S  S134  1  0.666715  0.166707  0.609524  1
  S  S135  1  0.750022  0.291776  0.609030  1
  S  S136  1  0.833138  0.416800  0.609290  1
  S  S137  1  0.916003  0.541817  0.611158  1
  S  S138  1  -0.001397  0.666405  0.617931  1
  S  S139  1  0.750041  0.041741  0.610641  1
  S  S140  1  0.833518  0.166867  0.609680  1
  S  S141  1  0.916660  0.291933  0.609446  1
  S  S142  1  -0.000209  0.416742  0.610432  1
  S  S143  1  0.917099  0.042083  0.611348  1
  S  S144  1  0.000046  0.167137  0.609939  1
