# generated using pymatgen
data_W47S96Br
_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   W47S96Br
_chemical_formula_sum   'W47 S96 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  0.088758  0.878242  0.500003  1
  W  W2  1  0.000000  0.497611  0.500005  1
  W  W3  1  0.082238  0.620956  0.500002  1
  W  W4  1  0.173946  0.749925  0.499999  1
  W  W5  1  0.251983  0.876077  0.500001  1
  W  W6  1  0.000000  0.249622  0.500005  1
  W  W7  1  0.083475  0.373788  0.500006  1
  W  W8  1  0.167684  0.498224  0.500005  1
  W  W9  1  0.250108  0.624053  0.500001  1
  W  W10  1  0.335064  0.749810  0.499998  1
  W  W11  1  0.417526  0.875064  0.499999  1
  W  W12  1  -0.000000  0.000712  0.500005  1
  W  W13  1  0.083465  0.125115  0.500005  1
  W  W14  1  0.166883  0.249650  0.500005  1
  W  W15  1  0.250410  0.374249  0.500003  1
  W  W16  1  0.333520  0.499335  0.500002  1
  W  W17  1  0.417124  0.624466  0.499999  1
  W  W18  1  0.500000  0.749392  0.499996  1
  W  W19  1  0.582474  0.875064  0.499998  1
  W  W20  1  0.167540  0.001061  0.500003  1
  W  W21  1  0.250270  0.125542  0.500002  1
  W  W22  1  0.333525  0.249897  0.500001  1
  W  W23  1  0.416891  0.374716  0.500000  1
  W  W24  1  0.500000  0.499481  0.499996  1
  W  W25  1  0.582876  0.624466  0.499995  1
  W  W26  1  0.664936  0.749810  0.499996  1
  W  W27  1  0.748017  0.876077  0.500000  1
  W  W28  1  0.334023  0.000690  0.499999  1
  W  W29  1  0.416895  0.125283  0.499999  1
  W  W30  1  0.500000  0.250131  0.499998  1
  W  W31  1  0.583109  0.374716  0.499996  1
  W  W32  1  0.666480  0.499335  0.499996  1
  W  W33  1  0.749893  0.624053  0.499998  1
  W  W34  1  0.826054  0.749924  0.499999  1
  W  W35  1  0.911241  0.878242  0.500003  1
  W  W36  1  0.500000  0.000327  0.499996  1
  W  W37  1  0.583105  0.125283  0.499998  1
  W  W38  1  0.666475  0.249897  0.499998  1
  W  W39  1  0.749590  0.374248  0.499996  1
  W  W40  1  0.832316  0.498224  0.500000  1
  W  W41  1  0.917761  0.620956  0.500000  1
  W  W42  1  0.665977  0.000690  0.500000  1
  W  W43  1  0.749730  0.125542  0.500001  1
  W  W44  1  0.833117  0.249649  0.500001  1
  W  W45  1  0.916525  0.373788  0.500003  1
  W  W46  1  0.832461  0.001060  0.500002  1
  W  W47  1  0.916536  0.125114  0.500004  1
  S  S48  1  0.095790  0.794203  0.386334  1
  S  S49  1  0.169742  0.918836  0.388105  1
  S  S50  1  0.084030  0.538172  0.388864  1
  S  S51  1  0.166345  0.665828  0.390434  1
  S  S52  1  0.254441  0.792914  0.387925  1
  S  S53  1  0.334919  0.917498  0.389051  1
  S  S54  1  0.083482  0.290881  0.388990  1
  S  S55  1  0.167052  0.415224  0.389056  1
  S  S56  1  0.250440  0.540807  0.388991  1
  S  S57  1  0.333813  0.665924  0.389392  1
  S  S58  1  0.417680  0.791511  0.388988  1
  S  S59  1  0.500000  0.917036  0.388892  1
  S  S60  1  0.083371  0.042037  0.389096  1
  S  S61  1  0.166740  0.166661  0.388988  1
  S  S62  1  0.250247  0.291232  0.389015  1
  S  S63  1  0.333647  0.416130  0.389072  1
  S  S64  1  0.416800  0.541086  0.389174  1
  S  S65  1  0.500000  0.666099  0.388859  1
  S  S66  1  0.582320  0.791510  0.388988  1
  S  S67  1  0.665081  0.917498  0.389052  1
  S  S68  1  0.250752  0.042584  0.389071  1
  S  S69  1  0.333650  0.166851  0.389026  1
  S  S70  1  0.416714  0.291567  0.389051  1
  S  S71  1  0.500000  0.416373  0.388978  1
  S  S72  1  0.583200  0.541086  0.389175  1
  S  S73  1  0.666187  0.665924  0.389393  1
  S  S74  1  0.745558  0.792914  0.387926  1
  S  S75  1  0.830258  0.918836  0.388105  1
  S  S76  1  0.417023  0.042174  0.388992  1
  S  S77  1  0.500000  0.167004  0.389067  1
  S  S78  1  0.583286  0.291567  0.389051  1
  S  S79  1  0.666353  0.416130  0.389074  1
  S  S80  1  0.749560  0.540806  0.388994  1
  S  S81  1  0.833655  0.665827  0.390437  1
  S  S82  1  0.904209  0.794202  0.386334  1
  S  S83  1  -0.000000  0.916620  0.389823  1
  S  S84  1  0.582977  0.042174  0.388991  1
  S  S85  1  0.666351  0.166851  0.389026  1
  S  S86  1  0.749753  0.291231  0.389016  1
  S  S87  1  0.832948  0.415224  0.389057  1
  S  S88  1  0.915970  0.538172  0.388865  1
  S  S89  1  0.000000  0.660684  0.390716  1
  S  S90  1  0.749248  0.042583  0.389071  1
  S  S91  1  0.833261  0.166661  0.388988  1
  S  S92  1  0.916518  0.290881  0.388991  1
  S  S93  1  -0.000000  0.414929  0.388854  1
  S  S94  1  0.916629  0.042037  0.389096  1
  S  S95  1  -0.000000  0.166582  0.389118  1
  S  S96  1  0.095792  0.794202  0.613666  1
  S  S97  1  0.169743  0.918836  0.611894  1
  S  S98  1  0.084030  0.538172  0.611133  1
  S  S99  1  0.166345  0.665828  0.609563  1
  S  S100  1  0.254441  0.792914  0.612073  1
  S  S101  1  0.334919  0.917498  0.610949  1
  S  S102  1  0.083482  0.290881  0.611005  1
  S  S103  1  0.167052  0.415224  0.610940  1
  S  S104  1  0.250440  0.540806  0.611005  1
  S  S105  1  0.333813  0.665924  0.610608  1
  S  S106  1  0.417678  0.791510  0.611016  1
  S  S107  1  0.500000  0.917036  0.611110  1
  S  S108  1  0.083371  0.042036  0.610901  1
  S  S109  1  0.166740  0.166662  0.611008  1
  S  S110  1  0.250246  0.291232  0.610983  1
  S  S111  1  0.333645  0.416130  0.610927  1
  S  S112  1  0.416800  0.541087  0.610827  1
  S  S113  1  0.500000  0.666098  0.611143  1
  S  S114  1  0.582322  0.791511  0.611016  1
  S  S115  1  0.665080  0.917498  0.610949  1
  S  S116  1  0.250752  0.042583  0.610929  1
  S  S117  1  0.333651  0.166850  0.610973  1
  S  S118  1  0.416713  0.291566  0.610951  1
  S  S119  1  0.500000  0.416374  0.611021  1
  S  S120  1  0.583200  0.541086  0.610828  1
  S  S121  1  0.666187  0.665924  0.610609  1
  S  S122  1  0.745559  0.792914  0.612073  1
  S  S123  1  0.830257  0.918836  0.611894  1
  S  S124  1  0.417023  0.042175  0.611009  1
  S  S125  1  0.500000  0.167005  0.610937  1
  S  S126  1  0.583287  0.291566  0.610951  1
  S  S127  1  0.666355  0.416131  0.610928  1
  S  S128  1  0.749560  0.540806  0.611008  1
  S  S129  1  0.833655  0.665828  0.609564  1
  S  S130  1  0.904208  0.794202  0.613666  1
  S  S131  1  -0.000000  0.916620  0.610178  1
  S  S132  1  0.582977  0.042175  0.611009  1
  S  S133  1  0.666349  0.166850  0.610974  1
  S  S134  1  0.749754  0.291232  0.610983  1
  S  S135  1  0.832947  0.415224  0.610942  1
  S  S136  1  0.915970  0.538171  0.611134  1
  S  S137  1  0.000000  0.660684  0.609285  1
  S  S138  1  0.749248  0.042583  0.610928  1
  S  S139  1  0.833261  0.166661  0.611007  1
  S  S140  1  0.916518  0.290881  0.611007  1
  S  S141  1  0.000000  0.414929  0.611143  1
  S  S142  1  0.916629  0.042036  0.610901  1
  S  S143  1  -0.000000  0.166582  0.610879  1
  Br  Br144  1  -0.000000  0.781353  0.500001  1
