# 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  -0.001871  0.749123  0.496276  1
  W  W2  1  0.083333  0.876926  0.496197  1
  W  W3  1  -0.000084  0.500330  0.500329  1
  W  W4  1  0.083333  0.625597  0.498669  1
  W  W5  1  0.168537  0.749123  0.496276  1
  W  W6  1  0.249501  0.874762  0.498749  1
  W  W7  1  0.000038  0.250201  0.500923  1
  W  W8  1  0.083333  0.375275  0.500866  1
  W  W9  1  0.166751  0.500330  0.500329  1
  W  W10  1  0.250467  0.624828  0.499392  1
  W  W11  1  0.333799  0.749776  0.499588  1
  W  W12  1  0.416520  0.874761  0.500664  1
  W  W13  1  0.000006  0.000487  0.499312  1
  W  W14  1  0.083333  0.125272  0.500432  1
  W  W15  1  0.166629  0.250201  0.500923  1
  W  W16  1  0.249979  0.375202  0.500770  1
  W  W17  1  0.333430  0.500013  0.500562  1
  W  W18  1  0.416875  0.624904  0.500596  1
  W  W19  1  0.500083  0.749881  0.501088  1
  W  W20  1  0.583333  0.874809  0.501137  1
  W  W21  1  0.166660  0.000487  0.499312  1
  W  W22  1  0.249960  0.125117  0.500576  1
  W  W23  1  0.333263  0.250031  0.500699  1
  W  W24  1  0.416636  0.375017  0.500578  1
  W  W25  1  0.500055  0.499971  0.500761  1
  W  W26  1  0.583333  0.624919  0.501080  1
  W  W27  1  0.666584  0.749881  0.501088  1
  W  W28  1  0.750147  0.874761  0.500664  1
  W  W29  1  0.333057  -0.000098  0.500374  1
  W  W30  1  0.416538  0.124858  0.500609  1
  W  W31  1  0.500001  0.249893  0.500452  1
  W  W32  1  0.583333  0.374918  0.500472  1
  W  W33  1  0.666611  0.499971  0.500761  1
  W  W34  1  0.749791  0.624904  0.500596  1
  W  W35  1  0.832867  0.749776  0.499588  1
  W  W36  1  0.917166  0.874762  0.498749  1
  W  W37  1  0.499903  -0.000235  0.500917  1
  W  W38  1  0.583333  0.124778  0.500683  1
  W  W39  1  0.666666  0.249893  0.500452  1
  W  W40  1  0.750031  0.375017  0.500578  1
  W  W41  1  0.833237  0.500013  0.500562  1
  W  W42  1  0.916200  0.624828  0.499392  1
  W  W43  1  0.666763  -0.000235  0.500917  1
  W  W44  1  0.750129  0.124858  0.500609  1
  W  W45  1  0.833404  0.250031  0.500699  1
  W  W46  1  0.916688  0.375202  0.500770  1
  W  W47  1  0.833610  -0.000098  0.500374  1
  W  W48  1  0.916706  0.125117  0.500576  1
  S  S49  1  0.167789  0.918294  0.387231  1
  S  S50  1  0.083333  0.541552  0.389172  1
  S  S51  1  0.167771  0.665138  0.387267  1
  S  S52  1  0.252215  0.791679  0.387373  1
  S  S53  1  0.333653  0.916671  0.389335  1
  S  S54  1  0.083333  0.291889  0.390255  1
  S  S55  1  0.166619  0.416820  0.390003  1
  S  S56  1  0.250348  0.541268  0.389282  1
  S  S57  1  0.334179  0.666335  0.388969  1
  S  S58  1  0.417420  0.791594  0.389662  1
  S  S59  1  0.500036  0.916426  0.390253  1
  S  S60  1  0.083333  0.042510  0.388812  1
  S  S61  1  0.166703  0.167022  0.389945  1
  S  S62  1  0.249901  0.291830  0.390165  1
  S  S63  1  0.333291  0.416669  0.389891  1
  S  S64  1  0.416868  0.541585  0.389872  1
  S  S65  1  0.500269  0.666653  0.390145  1
  S  S66  1  0.583333  0.791564  0.390357  1
  S  S67  1  0.666631  0.916426  0.390253  1
  S  S68  1  0.250332  0.042166  0.389297  1
  S  S69  1  0.333314  0.166731  0.389917  1
  S  S70  1  0.416573  0.291640  0.389942  1
  S  S71  1  0.499984  0.416697  0.389912  1
  S  S72  1  0.583333  0.541721  0.390122  1
  S  S73  1  0.666397  0.666653  0.390145  1
  S  S74  1  0.749247  0.791594  0.389662  1
  S  S75  1  0.833014  0.916671  0.389335  1
  S  S76  1  0.416673  0.041431  0.389999  1
  S  S77  1  0.499976  0.166425  0.389972  1
  S  S78  1  0.583333  0.291574  0.389764  1
  S  S79  1  0.666683  0.416697  0.389912  1
  S  S80  1  0.749799  0.541585  0.389872  1
  S  S81  1  0.832488  0.666335  0.388969  1
  S  S82  1  0.914452  0.791679  0.387372  1
  S  S83  1  -0.001123  0.918294  0.387231  1
  S  S84  1  0.583333  0.041323  0.390226  1
  S  S85  1  0.666690  0.166425  0.389972  1
  S  S86  1  0.750093  0.291640  0.389942  1
  S  S87  1  0.833376  0.416669  0.389891  1
  S  S88  1  0.916319  0.541268  0.389282  1
  S  S89  1  -0.001105  0.665138  0.387267  1
  S  S90  1  0.749994  0.041431  0.389999  1
  S  S91  1  0.833352  0.166731  0.389917  1
  S  S92  1  0.916766  0.291830  0.390165  1
  S  S93  1  0.000048  0.416820  0.390003  1
  S  S94  1  0.916335  0.042166  0.389297  1
  S  S95  1  -0.000036  0.167022  0.389945  1
  S  S96  1  0.083333  0.791740  0.602509  1
  S  S97  1  0.165597  0.916463  0.609100  1
  S  S98  1  0.083333  0.542708  0.610474  1
  S  S99  1  0.166946  0.667630  0.609135  1
  S  S100  1  0.249175  0.791032  0.609237  1
  S  S101  1  0.332353  0.916215  0.610654  1
  S  S102  1  0.083333  0.291921  0.611673  1
  S  S103  1  0.166652  0.417158  0.611392  1
  S  S104  1  0.250037  0.542045  0.611068  1
  S  S105  1  0.333209  0.666691  0.610915  1
  S  S106  1  0.416288  0.791447  0.611482  1
  S  S107  1  0.499711  0.916430  0.611675  1
  S  S108  1  0.083333  0.041596  0.610711  1
  S  S109  1  0.166637  0.166686  0.611424  1
  S  S110  1  0.250030  0.291841  0.611500  1
  S  S111  1  0.333369  0.416785  0.611376  1
  S  S112  1  0.416644  0.541647  0.611439  1
  S  S113  1  0.499920  0.666555  0.611811  1
  S  S114  1  0.583333  0.791550  0.611987  1
  S  S115  1  0.666955  0.916430  0.611675  1
  S  S116  1  0.249628  0.041529  0.611042  1
  S  S117  1  0.333279  0.166610  0.611339  1
  S  S118  1  0.416713  0.291632  0.611165  1
  S  S119  1  0.500024  0.416557  0.611244  1
  S  S120  1  0.583333  0.541541  0.611663  1
  S  S121  1  0.666747  0.666555  0.611811  1
  S  S122  1  0.750379  0.791447  0.611482  1
  S  S123  1  0.834314  0.916215  0.610654  1
  S  S124  1  0.416325  0.041429  0.611322  1
  S  S125  1  0.499928  0.166527  0.611164  1
  S  S126  1  0.583333  0.291550  0.611060  1
  S  S127  1  0.666643  0.416557  0.611244  1
  S  S128  1  0.750023  0.541647  0.611439  1
  S  S129  1  0.833457  0.666691  0.610915  1
  S  S130  1  0.917491  0.791032  0.609237  1
  S  S131  1  0.001070  0.916463  0.609100  1
  S  S132  1  0.583333  0.041463  0.611511  1
  S  S133  1  0.666739  0.166527  0.611164  1
  S  S134  1  0.749954  0.291632  0.611165  1
  S  S135  1  0.833298  0.416785  0.611376  1
  S  S136  1  0.916630  0.542045  0.611069  1
  S  S137  1  -0.000279  0.667630  0.609135  1
  S  S138  1  0.750341  0.041429  0.611322  1
  S  S139  1  0.833388  0.166610  0.611339  1
  S  S140  1  0.916637  0.291841  0.611500  1
  S  S141  1  0.000014  0.417158  0.611392  1
  S  S142  1  0.917039  0.041529  0.611042  1
  S  S143  1  0.000029  0.166686  0.611424  1
  Br  Br144  1  0.083333  0.791726  0.367906  1
