# 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  -0.001848  0.749145  0.495918  1
  W  W2  1  0.083333  0.876907  0.495826  1
  W  W3  1  -0.000060  0.500341  0.500198  1
  W  W4  1  0.083333  0.625591  0.498286  1
  W  W5  1  0.168515  0.749145  0.495918  1
  W  W6  1  0.249526  0.874771  0.498436  1
  W  W7  1  0.000032  0.250223  0.501092  1
  W  W8  1  0.083333  0.375310  0.501018  1
  W  W9  1  0.166726  0.500341  0.500198  1
  W  W10  1  0.250474  0.624827  0.499132  1
  W  W11  1  0.333807  0.749774  0.499396  1
  W  W12  1  0.416529  0.874773  0.500632  1
  W  W13  1  0.000000  0.000512  0.499034  1
  W  W14  1  0.083333  0.125287  0.500442  1
  W  W15  1  0.166634  0.250223  0.501092  1
  W  W16  1  0.249977  0.375204  0.500909  1
  W  W17  1  0.333454  0.500023  0.500595  1
  W  W18  1  0.416869  0.624895  0.500617  1
  W  W19  1  0.500095  0.749845  0.501199  1
  W  W20  1  0.583333  0.874787  0.501338  1
  W  W21  1  0.166666  0.000512  0.499034  1
  W  W22  1  0.249941  0.125147  0.500625  1
  W  W23  1  0.333268  0.250043  0.500865  1
  W  W24  1  0.416648  0.374999  0.500755  1
  W  W25  1  0.500052  0.499953  0.500900  1
  W  W26  1  0.583333  0.624907  0.501234  1
  W  W27  1  0.666572  0.749845  0.501199  1
  W  W28  1  0.750137  0.874773  0.500632  1
  W  W29  1  0.333089  -0.000103  0.500284  1
  W  W30  1  0.416549  0.124848  0.500777  1
  W  W31  1  0.499980  0.249870  0.500673  1
  W  W32  1  0.583333  0.374917  0.500693  1
  W  W33  1  0.666615  0.499954  0.500900  1
  W  W34  1  0.749797  0.624895  0.500617  1
  W  W35  1  0.832860  0.749774  0.499396  1
  W  W36  1  0.917141  0.874770  0.498436  1
  W  W37  1  0.499901  -0.000253  0.501066  1
  W  W38  1  0.583333  0.124764  0.500855  1
  W  W39  1  0.666686  0.249870  0.500673  1
  W  W40  1  0.750018  0.374999  0.500755  1
  W  W41  1  0.833213  0.500023  0.500595  1
  W  W42  1  0.916193  0.624827  0.499132  1
  W  W43  1  0.666766  -0.000253  0.501065  1
  W  W44  1  0.750118  0.124848  0.500777  1
  W  W45  1  0.833399  0.250043  0.500865  1
  W  W46  1  0.916690  0.375204  0.500910  1
  W  W47  1  0.833578  -0.000104  0.500283  1
  W  W48  1  0.916725  0.125147  0.500625  1
  S  S49  1  0.167813  0.918330  0.386939  1
  S  S50  1  0.083333  0.541496  0.388927  1
  S  S51  1  0.167812  0.665120  0.386950  1
  S  S52  1  0.252285  0.791666  0.387092  1
  S  S53  1  0.333750  0.916709  0.389181  1
  S  S54  1  0.083333  0.291923  0.390473  1
  S  S55  1  0.166635  0.416745  0.390096  1
  S  S56  1  0.250408  0.541183  0.389206  1
  S  S57  1  0.334284  0.666305  0.388844  1
  S  S58  1  0.417549  0.791600  0.389675  1
  S  S59  1  0.500126  0.916436  0.390404  1
  S  S60  1  0.083333  0.042624  0.388632  1
  S  S61  1  0.166701  0.167093  0.390058  1
  S  S62  1  0.249911  0.291827  0.390345  1
  S  S63  1  0.333330  0.416627  0.390084  1
  S  S64  1  0.416925  0.541563  0.389974  1
  S  S65  1  0.500321  0.666623  0.390292  1
  S  S66  1  0.583333  0.791561  0.390558  1
  S  S67  1  0.666540  0.916436  0.390404  1
  S  S68  1  0.250431  0.042263  0.389237  1
  S  S69  1  0.333360  0.166768  0.390116  1
  S  S70  1  0.416597  0.291625  0.390160  1
  S  S71  1  0.499997  0.416666  0.390145  1
  S  S72  1  0.583333  0.541702  0.390328  1
  S  S73  1  0.666346  0.666623  0.390292  1
  S  S74  1  0.749117  0.791600  0.389675  1
  S  S75  1  0.832917  0.916707  0.389181  1
  S  S76  1  0.416768  0.041483  0.390111  1
  S  S77  1  0.499981  0.166417  0.390190  1
  S  S78  1  0.583333  0.291547  0.390062  1
  S  S79  1  0.666669  0.416666  0.390146  1
  S  S80  1  0.749742  0.541562  0.389974  1
  S  S81  1  0.832383  0.666304  0.388844  1
  S  S82  1  0.914382  0.791666  0.387091  1
  S  S83  1  -0.001146  0.918330  0.386938  1
  S  S84  1  0.583333  0.041312  0.390436  1
  S  S85  1  0.666686  0.166417  0.390190  1
  S  S86  1  0.750069  0.291625  0.390160  1
  S  S87  1  0.833336  0.416626  0.390085  1
  S  S88  1  0.916259  0.541183  0.389206  1
  S  S89  1  -0.001145  0.665120  0.386949  1
  S  S90  1  0.749899  0.041482  0.390110  1
  S  S91  1  0.833307  0.166767  0.390116  1
  S  S92  1  0.916756  0.291827  0.390345  1
  S  S93  1  0.000032  0.416745  0.390096  1
  S  S94  1  0.916235  0.042263  0.389237  1
  S  S95  1  -0.000035  0.167094  0.390058  1
  S  S96  1  0.083333  0.791755  0.602153  1
  S  S97  1  0.165571  0.916469  0.608729  1
  S  S98  1  0.083333  0.542800  0.610247  1
  S  S99  1  0.166917  0.667656  0.608754  1
  S  S100  1  0.249134  0.791032  0.608906  1
  S  S101  1  0.332283  0.916187  0.610479  1
  S  S102  1  0.083333  0.291957  0.611784  1
  S  S103  1  0.166652  0.417260  0.611417  1
  S  S104  1  0.249984  0.542092  0.610889  1
  S  S105  1  0.333127  0.666711  0.610723  1
  S  S106  1  0.416224  0.791449  0.611383  1
  S  S107  1  0.499652  0.916397  0.611779  1
  S  S108  1  0.083333  0.041539  0.610473  1
  S  S109  1  0.166613  0.166673  0.611478  1
  S  S110  1  0.250027  0.291856  0.611622  1
  S  S111  1  0.333364  0.416813  0.611454  1
  S  S112  1  0.416623  0.541670  0.611492  1
  S  S113  1  0.499875  0.666524  0.611899  1
  S  S114  1  0.583334  0.791499  0.612137  1
  S  S115  1  0.667014  0.916396  0.611779  1
  S  S116  1  0.249606  0.041485  0.610865  1
  S  S117  1  0.333245  0.166597  0.611429  1
  S  S118  1  0.416694  0.291624  0.611335  1
  S  S119  1  0.500009  0.416566  0.611394  1
  S  S120  1  0.583333  0.541525  0.611770  1
  S  S121  1  0.666792  0.666524  0.611899  1
  S  S122  1  0.750443  0.791448  0.611383  1
  S  S123  1  0.834384  0.916187  0.610478  1
  S  S124  1  0.416265  0.041377  0.611387  1
  S  S125  1  0.499927  0.166500  0.611328  1
  S  S126  1  0.583333  0.291532  0.611214  1
  S  S127  1  0.666657  0.416566  0.611394  1
  S  S128  1  0.750043  0.541670  0.611492  1
  S  S129  1  0.833540  0.666712  0.610723  1
  S  S130  1  0.917533  0.791031  0.608906  1
  S  S131  1  0.001095  0.916469  0.608729  1
  S  S132  1  0.583333  0.041437  0.611636  1
  S  S133  1  0.666740  0.166499  0.611328  1
  S  S134  1  0.749973  0.291624  0.611335  1
  S  S135  1  0.833303  0.416813  0.611454  1
  S  S136  1  0.916683  0.542092  0.610889  1
  S  S137  1  -0.000250  0.667656  0.608753  1
  S  S138  1  0.750401  0.041376  0.611387  1
  S  S139  1  0.833421  0.166597  0.611429  1
  S  S140  1  0.916640  0.291856  0.611622  1
  S  S141  1  0.000015  0.417260  0.611417  1
  S  S142  1  0.917060  0.041485  0.610865  1
  S  S143  1  0.000053  0.166673  0.611478  1
  Br  Br144  1  0.083333  0.791709  0.367591  1
