# generated using pymatgen
data_W48S95Br
_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   W48S95Br
_chemical_formula_sum   'W48 S95 Br1'
_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
  W  W1  1  -0.001861  0.749111  0.496071  1
  W  W2  1  0.083333  0.876939  0.495958  1
  W  W3  1  -0.000103  0.500216  0.500168  1
  W  W4  1  0.083333  0.625517  0.498314  1
  W  W5  1  0.168528  0.749111  0.496071  1
  W  W6  1  0.249570  0.874804  0.498481  1
  W  W7  1  -0.000010  0.250307  0.500949  1
  W  W8  1  0.083333  0.375288  0.500904  1
  W  W9  1  0.166770  0.500216  0.500168  1
  W  W10  1  0.250544  0.624700  0.499193  1
  W  W11  1  0.333924  0.749739  0.499459  1
  W  W12  1  0.416620  0.874811  0.500578  1
  W  W13  1  -0.000066  0.000648  0.499037  1
  W  W14  1  0.083333  0.125462  0.500340  1
  W  W15  1  0.166676  0.250307  0.500949  1
  W  W16  1  0.250042  0.375167  0.500849  1
  W  W17  1  0.333561  0.499906  0.500597  1
  W  W18  1  0.416967  0.624779  0.500592  1
  W  W19  1  0.500156  0.749786  0.501095  1
  W  W20  1  0.583333  0.874816  0.501212  1
  W  W21  1  0.166732  0.000648  0.499037  1
  W  W22  1  0.250008  0.125298  0.500575  1
  W  W23  1  0.333356  0.250102  0.500857  1
  W  W24  1  0.416735  0.374938  0.500850  1
  W  W25  1  0.500097  0.499838  0.500890  1
  W  W26  1  0.583333  0.624797  0.501101  1
  W  W27  1  0.666510  0.749786  0.501095  1
  W  W28  1  0.750046  0.874811  0.500578  1
  W  W29  1  0.333190  0.000014  0.500262  1
  W  W30  1  0.416626  0.124934  0.500808  1
  W  W31  1  0.500008  0.249882  0.500864  1
  W  W32  1  0.583333  0.374859  0.500887  1
  W  W33  1  0.666570  0.499838  0.500890  1
  W  W34  1  0.749700  0.624779  0.500592  1
  W  W35  1  0.832743  0.749739  0.499459  1
  W  W36  1  0.917097  0.874804  0.498481  1
  W  W37  1  0.499945  -0.000169  0.500967  1
  W  W38  1  0.583333  0.124826  0.500888  1
  W  W39  1  0.666659  0.249882  0.500864  1
  W  W40  1  0.749932  0.374938  0.500850  1
  W  W41  1  0.833105  0.499906  0.500598  1
  W  W42  1  0.916123  0.624700  0.499193  1
  W  W43  1  0.666722  -0.000169  0.500967  1
  W  W44  1  0.750041  0.124934  0.500808  1
  W  W45  1  0.833311  0.250103  0.500857  1
  W  W46  1  0.916625  0.375167  0.500849  1
  W  W47  1  0.833477  0.000014  0.500262  1
  W  W48  1  0.916659  0.125299  0.500575  1
  S  S49  1  0.167851  0.918413  0.387076  1
  S  S50  1  0.083333  0.541397  0.388932  1
  S  S51  1  0.167884  0.665035  0.387099  1
  S  S52  1  0.252372  0.791635  0.387280  1
  S  S53  1  0.333801  0.916782  0.389197  1
  S  S54  1  0.083334  0.291958  0.390223  1
  S  S55  1  0.166690  0.416660  0.389940  1
  S  S56  1  0.250489  0.541044  0.389229  1
  S  S57  1  0.334384  0.666211  0.388920  1
  S  S58  1  0.417608  0.791606  0.389671  1
  S  S59  1  0.500157  0.916518  0.390238  1
  S  S60  1  0.083333  0.042789  0.388635  1
  S  S61  1  0.166769  0.167217  0.389877  1
  S  S62  1  0.250027  0.291847  0.390147  1
  S  S63  1  0.333482  0.416525  0.389981  1
  S  S64  1  0.417011  0.541427  0.389894  1
  S  S65  1  0.500340  0.666528  0.390154  1
  S  S66  1  0.583333  0.791535  0.390389  1
  S  S67  1  0.666510  0.916518  0.390238  1
  S  S68  1  0.250528  0.042403  0.389232  1
  S  S69  1  0.333483  0.166866  0.389998  1
  S  S70  1  0.416738  0.291619  0.390091  1
  S  S71  1  0.500077  0.416527  0.390093  1
  S  S72  1  0.583333  0.541540  0.390158  1
  S  S73  1  0.666326  0.666527  0.390154  1
  S  S74  1  0.749058  0.791606  0.389671  1
  S  S75  1  0.832866  0.916782  0.389197  1
  S  S76  1  0.416846  0.041630  0.389977  1
  S  S77  1  0.500030  0.166526  0.390123  1
  S  S78  1  0.583333  0.291524  0.390129  1
  S  S79  1  0.666590  0.416527  0.390093  1
  S  S80  1  0.749656  0.541427  0.389894  1
  S  S81  1  0.832282  0.666211  0.388920  1
  S  S82  1  0.914295  0.791635  0.387279  1
  S  S83  1  -0.001184  0.918413  0.387076  1
  S  S84  1  0.583333  0.041449  0.390221  1
  S  S85  1  0.666637  0.166526  0.390123  1
  S  S86  1  0.749929  0.291619  0.390091  1
  S  S87  1  0.833185  0.416524  0.389981  1
  S  S88  1  0.916178  0.541044  0.389230  1
  S  S89  1  -0.001217  0.665035  0.387099  1
  S  S90  1  0.749820  0.041630  0.389977  1
  S  S91  1  0.833184  0.166866  0.389998  1
  S  S92  1  0.916639  0.291847  0.390147  1
  S  S93  1  -0.000023  0.416660  0.389940  1
  S  S94  1  0.916139  0.042403  0.389232  1
  S  S95  1  -0.000103  0.167217  0.389877  1
  S  S96  1  0.083333  0.791756  0.602239  1
  S  S97  1  0.165606  0.916609  0.608690  1
  S  S98  1  0.083333  0.542642  0.610190  1
  S  S99  1  0.166990  0.667547  0.608753  1
  S  S100  1  0.249243  0.791007  0.608910  1
  S  S101  1  0.332407  0.916279  0.610427  1
  S  S102  1  0.083333  0.291977  0.611757  1
  S  S103  1  0.166685  0.417145  0.611445  1
  S  S104  1  0.250068  0.541912  0.610901  1
  S  S105  1  0.333282  0.666593  0.610711  1
  S  S106  1  0.416400  0.791453  0.611350  1
  S  S107  1  0.499728  0.916480  0.611739  1
  S  S108  1  0.083333  0.041746  0.610371  1
  S  S109  1  0.166635  0.166832  0.611461  1
  S  S110  1  0.250060  0.291863  0.611674  1
  S  S111  1  0.333412  0.416726  0.611565  1
  S  S112  1  0.416733  0.541564  0.611557  1
  S  S113  1  0.499971  0.666442  0.611855  1
  S  S114  1  0.583333  0.791500  0.612052  1
  S  S115  1  0.666939  0.916480  0.611739  1
  S  S116  1  0.249709  0.041664  0.610846  1
  S  S117  1  0.333311  0.166701  0.611526  1
  S  S118  1  0.416706  0.291624  0.611615  1
  S  S119  1  0.500026  0.416533  0.611665  1
  S  S120  1  0.583333  0.541453  0.611816  1
  S  S121  1  0.666695  0.666442  0.611855  1
  S  S122  1  0.750267  0.791453  0.611349  1
  S  S123  1  0.834260  0.916279  0.610427  1
  S  S124  1  0.416367  0.041469  0.611452  1
  S  S125  1  0.499972  0.166508  0.611586  1
  S  S126  1  0.583333  0.291518  0.611631  1
  S  S127  1  0.666641  0.416532  0.611665  1
  S  S128  1  0.749933  0.541564  0.611557  1
  S  S129  1  0.833384  0.666593  0.610711  1
  S  S130  1  0.917423  0.791007  0.608910  1
  S  S131  1  0.001061  0.916609  0.608690  1
  S  S132  1  0.583333  0.041489  0.611693  1
  S  S133  1  0.666695  0.166508  0.611586  1
  S  S134  1  0.749961  0.291623  0.611615  1
  S  S135  1  0.833255  0.416726  0.611565  1
  S  S136  1  0.916598  0.541912  0.610901  1
  S  S137  1  -0.000324  0.667547  0.608753  1
  S  S138  1  0.750299  0.041469  0.611452  1
  S  S139  1  0.833355  0.166702  0.611526  1
  S  S140  1  0.916607  0.291862  0.611675  1
  S  S141  1  -0.000018  0.417145  0.611445  1
  S  S142  1  0.916958  0.041664  0.610846  1
  S  S143  1  0.000031  0.166832  0.611461  1
  Br  Br144  1  0.083333  0.791694  0.367783  1
