# 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  0.088125  0.878604  0.500001  1
  W  W2  1  -0.000000  0.497531  0.500007  1
  W  W3  1  0.082186  0.619995  0.500004  1
  W  W4  1  0.174236  0.750287  0.500004  1
  W  W5  1  0.251691  0.876060  0.500004  1
  W  W6  1  0.000000  0.249746  0.500003  1
  W  W7  1  0.083496  0.373626  0.500005  1
  W  W8  1  0.167837  0.498274  0.500004  1
  W  W9  1  0.249803  0.624119  0.500003  1
  W  W10  1  0.334567  0.749797  0.500005  1
  W  W11  1  0.417535  0.875058  0.500005  1
  W  W12  1  0.000000  0.000937  0.500000  1
  W  W13  1  0.083484  0.125209  0.500001  1
  W  W14  1  0.166962  0.249641  0.500002  1
  W  W15  1  0.250492  0.374279  0.500003  1
  W  W16  1  0.333428  0.499306  0.499999  1
  W  W17  1  0.417244  0.624627  0.500000  1
  W  W18  1  0.500000  0.749401  0.500003  1
  W  W19  1  0.582465  0.875058  0.500005  1
  W  W20  1  0.167478  0.001113  0.500000  1
  W  W21  1  0.250278  0.125628  0.500002  1
  W  W22  1  0.333537  0.249874  0.500002  1
  W  W23  1  0.416999  0.374738  0.500000  1
  W  W24  1  0.500000  0.499542  0.499996  1
  W  W25  1  0.582756  0.624626  0.499999  1
  W  W26  1  0.665433  0.749797  0.500004  1
  W  W27  1  0.748309  0.876060  0.500002  1
  W  W28  1  0.333926  0.000701  0.500003  1
  W  W29  1  0.416964  0.125222  0.500004  1
  W  W30  1  0.500000  0.250200  0.500002  1
  W  W31  1  0.583001  0.374738  0.499999  1
  W  W32  1  0.666572  0.499306  0.499997  1
  W  W33  1  0.750197  0.624119  0.500002  1
  W  W34  1  0.825764  0.750287  0.500003  1
  W  W35  1  0.911875  0.878603  0.500001  1
  W  W36  1  0.500000  0.000310  0.500004  1
  W  W37  1  0.583036  0.125222  0.500004  1
  W  W38  1  0.666463  0.249874  0.500002  1
  W  W39  1  0.749508  0.374279  0.500002  1
  W  W40  1  0.832163  0.498274  0.500003  1
  W  W41  1  0.917814  0.619995  0.500004  1
  W  W42  1  0.666074  0.000701  0.500003  1
  W  W43  1  0.749722  0.125628  0.500003  1
  W  W44  1  0.833038  0.249641  0.500002  1
  W  W45  1  0.916504  0.373626  0.500005  1
  W  W46  1  0.832523  0.001113  0.500001  1
  W  W47  1  0.916516  0.125209  0.500001  1
  S  S48  1  0.095515  0.794455  0.386398  1
  S  S49  1  0.169455  0.918879  0.388103  1
  S  S50  1  0.084094  0.537702  0.388545  1
  S  S51  1  0.165833  0.666089  0.390526  1
  S  S52  1  0.254286  0.793135  0.387531  1
  S  S53  1  0.334824  0.917486  0.389099  1
  S  S54  1  0.083562  0.290807  0.388881  1
  S  S55  1  0.167070  0.415148  0.389083  1
  S  S56  1  0.250453  0.540905  0.388919  1
  S  S57  1  0.333676  0.665880  0.389421  1
  S  S58  1  0.417466  0.791470  0.389059  1
  S  S59  1  0.500000  0.917028  0.388796  1
  S  S60  1  0.083411  0.042187  0.389033  1
  S  S61  1  0.166765  0.166687  0.388904  1
  S  S62  1  0.250303  0.291268  0.388982  1
  S  S63  1  0.333738  0.416117  0.389020  1
  S  S64  1  0.416757  0.541182  0.389221  1
  S  S65  1  0.500000  0.666285  0.388658  1
  S  S66  1  0.582533  0.791470  0.389059  1
  S  S67  1  0.665176  0.917486  0.389098  1
  S  S68  1  0.250707  0.042637  0.389026  1
  S  S69  1  0.333746  0.166823  0.388996  1
  S  S70  1  0.416699  0.291569  0.389016  1
  S  S71  1  0.500000  0.416479  0.388907  1
  S  S72  1  0.583243  0.541182  0.389221  1
  S  S73  1  0.666324  0.665880  0.389421  1
  S  S74  1  0.745714  0.793135  0.387532  1
  S  S75  1  0.830545  0.918879  0.388103  1
  S  S76  1  0.416972  0.042117  0.388938  1
  S  S77  1  0.500000  0.167029  0.389030  1
  S  S78  1  0.583302  0.291569  0.389016  1
  S  S79  1  0.666262  0.416117  0.389020  1
  S  S80  1  0.749547  0.540906  0.388920  1
  S  S81  1  0.834167  0.666089  0.390527  1
  S  S82  1  0.904485  0.794454  0.386398  1
  S  S83  1  0.000000  0.916962  0.389494  1
  S  S84  1  0.583028  0.042117  0.388937  1
  S  S85  1  0.666254  0.166823  0.388995  1
  S  S86  1  0.749697  0.291268  0.388982  1
  S  S87  1  0.832930  0.415149  0.389084  1
  S  S88  1  0.915906  0.537702  0.388546  1
  S  S89  1  -0.000000  0.659865  0.390563  1
  S  S90  1  0.749293  0.042637  0.389026  1
  S  S91  1  0.833235  0.166687  0.388903  1
  S  S92  1  0.916438  0.290807  0.388881  1
  S  S93  1  0.000000  0.414791  0.388864  1
  S  S94  1  0.916589  0.042187  0.389033  1
  S  S95  1  0.000000  0.166686  0.389095  1
  S  S96  1  0.095515  0.794454  0.613601  1
  S  S97  1  0.169455  0.918878  0.611898  1
  S  S98  1  0.084093  0.537700  0.611444  1
  S  S99  1  0.165833  0.666089  0.609471  1
  S  S100  1  0.254286  0.793134  0.612467  1
  S  S101  1  0.334825  0.917486  0.610899  1
  S  S102  1  0.083561  0.290807  0.611108  1
  S  S103  1  0.167068  0.415148  0.610907  1
  S  S104  1  0.250452  0.540905  0.611076  1
  S  S105  1  0.333675  0.665880  0.610578  1
  S  S106  1  0.417467  0.791469  0.610938  1
  S  S107  1  0.500000  0.917028  0.611201  1
  S  S108  1  0.083412  0.042187  0.610971  1
  S  S109  1  0.166764  0.166689  0.611097  1
  S  S110  1  0.250301  0.291268  0.611012  1
  S  S111  1  0.333734  0.416117  0.610981  1
  S  S112  1  0.416756  0.541182  0.610782  1
  S  S113  1  0.500000  0.666286  0.611343  1
  S  S114  1  0.582533  0.791469  0.610938  1
  S  S115  1  0.665175  0.917486  0.610899  1
  S  S116  1  0.250707  0.042638  0.610974  1
  S  S117  1  0.333747  0.166823  0.611003  1
  S  S118  1  0.416698  0.291567  0.610986  1
  S  S119  1  0.500000  0.416479  0.611102  1
  S  S120  1  0.583244  0.541182  0.610783  1
  S  S121  1  0.666324  0.665881  0.610579  1
  S  S122  1  0.745714  0.793134  0.612467  1
  S  S123  1  0.830545  0.918878  0.611897  1
  S  S124  1  0.416973  0.042117  0.611061  1
  S  S125  1  0.500000  0.167029  0.610968  1
  S  S126  1  0.583302  0.291567  0.610986  1
  S  S127  1  0.666265  0.416118  0.610981  1
  S  S128  1  0.749548  0.540905  0.611076  1
  S  S129  1  0.834167  0.666089  0.609472  1
  S  S130  1  0.904485  0.794454  0.613601  1
  S  S131  1  0.000000  0.916961  0.610507  1
  S  S132  1  0.583028  0.042117  0.611060  1
  S  S133  1  0.666253  0.166823  0.611002  1
  S  S134  1  0.749699  0.291268  0.611012  1
  S  S135  1  0.832932  0.415148  0.610908  1
  S  S136  1  0.915907  0.537700  0.611445  1
  S  S137  1  -0.000000  0.659864  0.609433  1
  S  S138  1  0.749293  0.042638  0.610974  1
  S  S139  1  0.833236  0.166689  0.611096  1
  S  S140  1  0.916439  0.290807  0.611107  1
  S  S141  1  0.000000  0.414790  0.611122  1
  S  S142  1  0.916588  0.042187  0.610970  1
  S  S143  1  -0.000000  0.166687  0.610902  1
  Br  Br144  1  -0.000000  0.779638  0.500001  1
