# 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  -0.001835  0.749120  0.495156  1
  W  W2  1  0.083334  0.876914  0.495047  1
  W  W3  1  -0.000094  0.500366  0.500018  1
  W  W4  1  0.083333  0.625671  0.497845  1
  W  W5  1  0.168502  0.749120  0.495156  1
  W  W6  1  0.249389  0.874766  0.498014  1
  W  W7  1  0.000010  0.250213  0.501112  1
  W  W8  1  0.083333  0.375242  0.500951  1
  W  W9  1  0.166761  0.500366  0.500018  1
  W  W10  1  0.250383  0.624911  0.498808  1
  W  W11  1  0.333614  0.749798  0.499021  1
  W  W12  1  0.416376  0.874840  0.500327  1
  W  W13  1  0.000058  0.000450  0.498659  1
  W  W14  1  0.083333  0.125286  0.500220  1
  W  W15  1  0.166656  0.250213  0.501112  1
  W  W16  1  0.250049  0.375178  0.501109  1
  W  W17  1  0.333429  0.499992  0.500745  1
  W  W18  1  0.416803  0.624902  0.500524  1
  W  W19  1  0.499982  0.749905  0.500997  1
  W  W20  1  0.583333  0.874885  0.501149  1
  W  W21  1  0.166609  0.000450  0.498659  1
  W  W22  1  0.249964  0.125190  0.500670  1
  W  W23  1  0.333332  0.250067  0.501370  1
  W  W24  1  0.416706  0.374970  0.501452  1
  W  W25  1  0.500053  0.499900  0.501299  1
  W  W26  1  0.583333  0.624850  0.501232  1
  W  W27  1  0.666685  0.749905  0.500997  1
  W  W28  1  0.750291  0.874840  0.500327  1
  W  W29  1  0.332975  0.000004  0.500129  1
  W  W30  1  0.416513  0.125041  0.501175  1
  W  W31  1  0.500039  0.249973  0.501597  1
  W  W32  1  0.583333  0.374830  0.501616  1
  W  W33  1  0.666613  0.499899  0.501299  1
  W  W34  1  0.749863  0.624902  0.500523  1
  W  W35  1  0.833052  0.749798  0.499021  1
  W  W36  1  0.917278  0.874766  0.498014  1
  W  W37  1  0.499877  -0.000021  0.501061  1
  W  W38  1  0.583333  0.125016  0.501403  1
  W  W39  1  0.666628  0.249973  0.501597  1
  W  W40  1  0.749960  0.374970  0.501453  1
  W  W41  1  0.833238  0.499993  0.500746  1
  W  W42  1  0.916283  0.624911  0.498809  1
  W  W43  1  0.666790  -0.000021  0.501061  1
  W  W44  1  0.750154  0.125041  0.501175  1
  W  W45  1  0.833335  0.250067  0.501369  1
  W  W46  1  0.916617  0.375178  0.501109  1
  W  W47  1  0.833691  0.000003  0.500128  1
  W  W48  1  0.916703  0.125190  0.500671  1
  S  S49  1  0.167808  0.918290  0.386306  1
  S  S50  1  0.083333  0.541416  0.388776  1
  S  S51  1  0.167791  0.665053  0.386339  1
  S  S52  1  0.252221  0.791676  0.386474  1
  S  S53  1  0.333601  0.916800  0.388978  1
  S  S54  1  0.083333  0.291790  0.390497  1
  S  S55  1  0.166759  0.416586  0.390200  1
  S  S56  1  0.250548  0.541128  0.389154  1
  S  S57  1  0.334241  0.666259  0.388611  1
  S  S58  1  0.417406  0.791547  0.389459  1
  S  S59  1  0.500065  0.916613  0.390492  1
  S  S60  1  0.083334  0.042606  0.388349  1
  S  S61  1  0.166782  0.167097  0.390028  1
  S  S62  1  0.250114  0.291738  0.390613  1
  S  S63  1  0.333583  0.416433  0.390462  1
  S  S64  1  0.417003  0.541365  0.390221  1
  S  S65  1  0.500308  0.666500  0.390338  1
  S  S66  1  0.583333  0.791529  0.390604  1
  S  S67  1  0.666602  0.916613  0.390492  1
  S  S68  1  0.250338  0.042368  0.389105  1
  S  S69  1  0.333439  0.166900  0.390403  1
  S  S70  1  0.416794  0.291575  0.390812  1
  S  S71  1  0.500130  0.416400  0.390824  1
  S  S72  1  0.583333  0.541431  0.390657  1
  S  S73  1  0.666357  0.666499  0.390337  1
  S  S74  1  0.749261  0.791546  0.389459  1
  S  S75  1  0.833066  0.916800  0.388976  1
  S  S76  1  0.416695  0.041780  0.390296  1
  S  S77  1  0.500001  0.166699  0.390790  1
  S  S78  1  0.583333  0.291511  0.390838  1
  S  S79  1  0.666536  0.416400  0.390823  1
  S  S80  1  0.749664  0.541365  0.390220  1
  S  S81  1  0.832425  0.666259  0.388611  1
  S  S82  1  0.914446  0.791676  0.386474  1
  S  S83  1  -0.001141  0.918291  0.386306  1
  S  S84  1  0.583334  0.041728  0.390719  1
  S  S85  1  0.666666  0.166699  0.390791  1
  S  S86  1  0.749873  0.291575  0.390813  1
  S  S87  1  0.833084  0.416433  0.390462  1
  S  S88  1  0.916119  0.541128  0.389154  1
  S  S89  1  -0.001124  0.665053  0.386340  1
  S  S90  1  0.749972  0.041780  0.390297  1
  S  S91  1  0.833228  0.166900  0.390403  1
  S  S92  1  0.916553  0.291738  0.390614  1
  S  S93  1  -0.000092  0.416586  0.390201  1
  S  S94  1  0.916329  0.042368  0.389105  1
  S  S95  1  -0.000115  0.167097  0.390028  1
  S  S96  1  0.083333  0.791698  0.601306  1
  S  S97  1  0.165403  0.916266  0.608254  1
  S  S98  1  0.083333  0.542884  0.609840  1
  S  S99  1  0.166796  0.667790  0.608302  1
  S  S100  1  0.248847  0.790977  0.608467  1
  S  S101  1  0.332067  0.916130  0.610093  1
  S  S102  1  0.083334  0.291864  0.611758  1
  S  S103  1  0.166620  0.417255  0.611276  1
  S  S104  1  0.249889  0.542236  0.610682  1
  S  S105  1  0.332945  0.666782  0.610423  1
  S  S106  1  0.415949  0.791429  0.610989  1
  S  S107  1  0.499512  0.916403  0.611337  1
  S  S108  1  0.083334  0.041388  0.610067  1
  S  S109  1  0.166523  0.166570  0.611376  1
  S  S110  1  0.249930  0.291790  0.611866  1
  S  S111  1  0.333314  0.416814  0.611804  1
  S  S112  1  0.416544  0.541730  0.611522  1
  S  S113  1  0.499797  0.666534  0.611613  1
  S  S114  1  0.583333  0.791461  0.611733  1
  S  S115  1  0.667155  0.916403  0.611336  1
  S  S116  1  0.249379  0.041359  0.610653  1
  S  S117  1  0.333082  0.166549  0.611831  1
  S  S118  1  0.416622  0.291566  0.612205  1
  S  S119  1  0.500000  0.416560  0.612143  1
  S  S120  1  0.583333  0.541537  0.611941  1
  S  S121  1  0.666869  0.666534  0.611613  1
  S  S122  1  0.750717  0.791429  0.610989  1
  S  S123  1  0.834600  0.916130  0.610093  1
  S  S124  1  0.416086  0.041364  0.611329  1
  S  S125  1  0.499848  0.166464  0.612058  1
  S  S126  1  0.583333  0.291474  0.612458  1
  S  S127  1  0.666666  0.416560  0.612143  1
  S  S128  1  0.750123  0.541730  0.611522  1
  S  S129  1  0.833721  0.666782  0.610423  1
  S  S130  1  0.917820  0.790977  0.608467  1
  S  S131  1  0.001264  0.916267  0.608254  1
  S  S132  1  0.583334  0.041481  0.611690  1
  S  S133  1  0.666819  0.166464  0.612058  1
  S  S134  1  0.750044  0.291566  0.612206  1
  S  S135  1  0.833352  0.416814  0.611804  1
  S  S136  1  0.916777  0.542235  0.610682  1
  S  S137  1  -0.000129  0.667790  0.608302  1
  S  S138  1  0.750581  0.041364  0.611330  1
  S  S139  1  0.833585  0.166549  0.611831  1
  S  S140  1  0.916737  0.291790  0.611866  1
  S  S141  1  0.000047  0.417255  0.611276  1
  S  S142  1  0.917287  0.041358  0.610653  1
  S  S143  1  0.000143  0.166570  0.611376  1
  Br  Br144  1  0.083333  0.791661  0.366567  1
