# 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  0.083334  0.786347  0.299017  1
  W  W2  1  -0.002132  0.754329  0.512798  1
  W  W3  1  0.083332  0.868123  0.508694  1
  W  W4  1  0.000119  0.500931  0.500440  1
  W  W5  1  0.083333  0.627328  0.504872  1
  W  W6  1  0.168800  0.754328  0.512799  1
  W  W7  1  0.250898  0.873968  0.505852  1
  W  W8  1  0.000158  0.249711  0.498759  1
  W  W9  1  0.083333  0.375312  0.499215  1
  W  W10  1  0.166548  0.500931  0.500440  1
  W  W11  1  0.250011  0.626144  0.502173  1
  W  W12  1  0.333632  0.750369  0.502177  1
  W  W13  1  0.416954  0.875094  0.501204  1
  W  W14  1  0.000495  -0.001976  0.501124  1
  W  W15  1  0.083333  0.123981  0.499070  1
  W  W16  1  0.166509  0.249711  0.498759  1
  W  W17  1  0.249734  0.375236  0.498900  1
  W  W18  1  0.333013  0.500454  0.499034  1
  W  W19  1  0.416758  0.625198  0.499247  1
  W  W20  1  0.500142  0.750107  0.499215  1
  W  W21  1  0.583333  0.875179  0.499774  1
  W  W22  1  0.166172  -0.001975  0.501124  1
  W  W23  1  0.249644  0.124206  0.499229  1
  W  W24  1  0.333020  0.249857  0.498733  1
  W  W25  1  0.416428  0.375096  0.498458  1
  W  W26  1  0.499938  0.500036  0.498244  1
  W  W27  1  0.583333  0.624990  0.498352  1
  W  W28  1  0.666525  0.750107  0.499215  1
  W  W29  1  0.749713  0.875094  0.501204  1
  W  W30  1  0.333243  -0.000278  0.500995  1
  W  W31  1  0.416509  0.124963  0.499358  1
  W  W32  1  0.499876  0.250059  0.498700  1
  W  W33  1  0.583333  0.375047  0.498288  1
  W  W34  1  0.666729  0.500036  0.498244  1
  W  W35  1  0.749909  0.625198  0.499247  1
  W  W36  1  0.833034  0.750369  0.502177  1
  W  W37  1  0.915769  0.873969  0.505852  1
  W  W38  1  0.500027  0.000143  0.500050  1
  W  W39  1  0.583333  0.125121  0.499291  1
  W  W40  1  0.666790  0.250059  0.498700  1
  W  W41  1  0.750239  0.375097  0.498457  1
  W  W42  1  0.833653  0.500454  0.499034  1
  W  W43  1  0.916655  0.626144  0.502173  1
  W  W44  1  0.666640  0.000143  0.500050  1
  W  W45  1  0.750158  0.124963  0.499358  1
  W  W46  1  0.833647  0.249857  0.498732  1
  W  W47  1  0.916932  0.375236  0.498900  1
  W  W48  1  0.833423  -0.000278  0.500995  1
  W  W49  1  0.917023  0.124206  0.499229  1
  S  S50  1  0.164839  0.910388  0.394483  1
  S  S51  1  0.083333  0.544654  0.391691  1
  S  S52  1  0.165287  0.672817  0.395988  1
  S  S53  1  0.246885  0.792615  0.393775  1
  S  S54  1  0.332291  0.915884  0.391981  1
  S  S55  1  0.083333  0.291802  0.388256  1
  S  S56  1  0.166372  0.417750  0.388896  1
  S  S57  1  0.249161  0.543393  0.389760  1
  S  S58  1  0.332601  0.667556  0.390399  1
  S  S59  1  0.415898  0.792058  0.389943  1
  S  S60  1  0.499646  0.916756  0.389518  1
  S  S61  1  0.083333  0.039424  0.389675  1
  S  S62  1  0.166500  0.165864  0.388346  1
  S  S63  1  0.249682  0.291709  0.388134  1
  S  S64  1  0.332851  0.417103  0.388124  1
  S  S65  1  0.416239  0.542017  0.388086  1
  S  S66  1  0.499772  0.666939  0.388052  1
  S  S67  1  0.583333  0.792032  0.388525  1
  S  S68  1  0.667020  0.916755  0.389519  1
  S  S69  1  0.249296  0.039854  0.389771  1
  S  S70  1  0.332924  0.166097  0.388470  1
  S  S71  1  0.416343  0.291562  0.387955  1
  S  S72  1  0.499797  0.416646  0.387598  1
  S  S73  1  0.583333  0.541688  0.387440  1
  S  S74  1  0.666894  0.666939  0.388052  1
  S  S75  1  0.750768  0.792058  0.389943  1
  S  S76  1  0.834375  0.915884  0.391980  1
  S  S77  1  0.416269  0.041245  0.389426  1
  S  S78  1  0.499847  0.166493  0.388408  1
  S  S79  1  0.583333  0.291558  0.387855  1
  S  S80  1  0.666870  0.416646  0.387598  1
  S  S81  1  0.750427  0.542018  0.388086  1
  S  S82  1  0.834066  0.667556  0.390398  1
  S  S83  1  0.919781  0.792615  0.393775  1
  S  S84  1  0.001827  0.910388  0.394482  1
  S  S85  1  0.583333  0.041581  0.389009  1
  S  S86  1  0.666819  0.166493  0.388408  1
  S  S87  1  0.750324  0.291562  0.387955  1
  S  S88  1  0.833815  0.417103  0.388124  1
  S  S89  1  0.917505  0.543393  0.389759  1
  S  S90  1  0.001379  0.672817  0.395988  1
  S  S91  1  0.750398  0.041245  0.389426  1
  S  S92  1  0.833743  0.166097  0.388470  1
  S  S93  1  0.916985  0.291709  0.388134  1
  S  S94  1  0.000294  0.417750  0.388896  1
  S  S95  1  0.917371  0.039854  0.389772  1
  S  S96  1  0.000167  0.165864  0.388346  1
  S  S97  1  0.083334  0.790018  0.624117  1
  S  S98  1  0.166107  0.916130  0.615509  1
  S  S99  1  0.083333  0.542111  0.611996  1
  S  S100  1  0.167482  0.666440  0.616113  1
  S  S101  1  0.254118  0.791959  0.618870  1
  S  S102  1  0.334988  0.917398  0.613646  1
  S  S103  1  0.083333  0.291538  0.609482  1
  S  S104  1  0.166658  0.416828  0.610088  1
  S  S105  1  0.250399  0.541913  0.611074  1
  S  S106  1  0.334378  0.666363  0.611654  1
  S  S107  1  0.418105  0.791528  0.611522  1
  S  S108  1  0.500588  0.916979  0.611093  1
  S  S109  1  0.083333  0.040861  0.610547  1
  S  S110  1  0.166394  0.166243  0.609545  1
  S  S111  1  0.249763  0.291629  0.609372  1
  S  S112  1  0.333261  0.416814  0.609365  1
  S  S113  1  0.416891  0.541591  0.609407  1
  S  S114  1  0.500415  0.666517  0.609553  1
  S  S115  1  0.583333  0.791611  0.610016  1
  S  S116  1  0.666079  0.916979  0.611093  1
  S  S117  1  0.249335  0.041285  0.610927  1
  S  S118  1  0.332892  0.166567  0.609671  1
  S  S119  1  0.416431  0.291752  0.609274  1
  S  S120  1  0.499951  0.416708  0.608976  1
  S  S121  1  0.583334  0.541568  0.608921  1
  S  S122  1  0.666252  0.666517  0.609553  1
  S  S123  1  0.748561  0.791528  0.611522  1
  S  S124  1  0.831678  0.917398  0.613646  1
  S  S125  1  0.416838  0.042106  0.610799  1
  S  S126  1  0.499916  0.166960  0.609807  1
  S  S127  1  0.583333  0.291850  0.609216  1
  S  S128  1  0.666716  0.416708  0.608976  1
  S  S129  1  0.749776  0.541591  0.609407  1
  S  S130  1  0.832288  0.666363  0.611654  1
  S  S131  1  0.912549  0.791959  0.618869  1
  S  S132  1  0.000560  0.916130  0.615509  1
  S  S133  1  0.583333  0.042101  0.610552  1
  S  S134  1  0.666751  0.166960  0.609807  1
  S  S135  1  0.750236  0.291752  0.609274  1
  S  S136  1  0.833406  0.416813  0.609365  1
  S  S137  1  0.916268  0.541913  0.611074  1
  S  S138  1  -0.000815  0.666440  0.616112  1
  S  S139  1  0.749829  0.042106  0.610799  1
  S  S140  1  0.833775  0.166567  0.609671  1
  S  S141  1  0.916903  0.291629  0.609372  1
  S  S142  1  0.000008  0.416828  0.610088  1
  S  S143  1  0.917332  0.041285  0.610928  1
  S  S144  1  0.000273  0.166243  0.609546  1
