# 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  -0.001862  0.749101  0.495311  1
  W  W2  1  0.083333  0.876901  0.495266  1
  W  W3  1  -0.000099  0.500333  0.500068  1
  W  W4  1  0.083333  0.625610  0.497989  1
  W  W5  1  0.168528  0.749101  0.495311  1
  W  W6  1  0.249442  0.874755  0.498110  1
  W  W7  1  0.000029  0.250210  0.501024  1
  W  W8  1  0.083333  0.375234  0.500876  1
  W  W9  1  0.166765  0.500334  0.500068  1
  W  W10  1  0.250416  0.624886  0.498905  1
  W  W11  1  0.333683  0.749796  0.499056  1
  W  W12  1  0.416459  0.874794  0.500339  1
  W  W13  1  0.000026  0.000435  0.498809  1
  W  W14  1  0.083333  0.125289  0.500212  1
  W  W15  1  0.166637  0.250210  0.501024  1
  W  W16  1  0.250040  0.375174  0.501054  1
  W  W17  1  0.333438  0.499992  0.500743  1
  W  W18  1  0.416829  0.624919  0.500515  1
  W  W19  1  0.500018  0.749900  0.500988  1
  W  W20  1  0.583334  0.874838  0.501151  1
  W  W21  1  0.166640  0.000435  0.498809  1
  W  W22  1  0.249959  0.125157  0.500675  1
  W  W23  1  0.333295  0.250063  0.501290  1
  W  W24  1  0.416690  0.374991  0.501350  1
  W  W25  1  0.500072  0.499940  0.501235  1
  W  W26  1  0.583334  0.624886  0.501172  1
  W  W27  1  0.666649  0.749900  0.500988  1
  W  W28  1  0.750207  0.874794  0.500339  1
  W  W29  1  0.333010  -0.000038  0.500176  1
  W  W30  1  0.416513  0.124976  0.501130  1
  W  W31  1  0.500031  0.249937  0.501432  1
  W  W32  1  0.583334  0.374874  0.501450  1
  W  W33  1  0.666595  0.499940  0.501235  1
  W  W34  1  0.749838  0.624919  0.500515  1
  W  W35  1  0.832984  0.749796  0.499056  1
  W  W36  1  0.917224  0.874755  0.498110  1
  W  W37  1  0.499890  -0.000089  0.501059  1
  W  W38  1  0.583333  0.124922  0.501324  1
  W  W39  1  0.666636  0.249937  0.501432  1
  W  W40  1  0.749977  0.374991  0.501350  1
  W  W41  1  0.833229  0.499991  0.500743  1
  W  W42  1  0.916250  0.624886  0.498905  1
  W  W43  1  0.666776  -0.000089  0.501059  1
  W  W44  1  0.750153  0.124976  0.501130  1
  W  W45  1  0.833372  0.250063  0.501291  1
  W  W46  1  0.916626  0.375173  0.501055  1
  W  W47  1  0.833657  -0.000038  0.500176  1
  W  W48  1  0.916707  0.125157  0.500675  1
  S  S49  1  0.167813  0.918292  0.386476  1
  S  S50  1  0.083333  0.541402  0.388794  1
  S  S51  1  0.167795  0.665043  0.386473  1
  S  S52  1  0.252236  0.791685  0.386572  1
  S  S53  1  0.333678  0.916781  0.388960  1
  S  S54  1  0.083333  0.291817  0.390293  1
  S  S55  1  0.166747  0.416636  0.390080  1
  S  S56  1  0.250526  0.541143  0.389139  1
  S  S57  1  0.334267  0.666261  0.388583  1
  S  S58  1  0.417449  0.791560  0.389355  1
  S  S59  1  0.500107  0.916579  0.390345  1
  S  S60  1  0.083333  0.042578  0.388417  1
  S  S61  1  0.166805  0.167085  0.389925  1
  S  S62  1  0.250081  0.291778  0.390473  1
  S  S63  1  0.333540  0.416490  0.390347  1
  S  S64  1  0.416977  0.541412  0.390133  1
  S  S65  1  0.500317  0.666564  0.390194  1
  S  S66  1  0.583334  0.791546  0.390436  1
  S  S67  1  0.666560  0.916579  0.390344  1
  S  S68  1  0.250360  0.042323  0.389109  1
  S  S69  1  0.333427  0.166872  0.390328  1
  S  S70  1  0.416744  0.291606  0.390698  1
  S  S71  1  0.500098  0.416496  0.390678  1
  S  S72  1  0.583334  0.541511  0.390503  1
  S  S73  1  0.666350  0.666564  0.390193  1
  S  S74  1  0.749218  0.791561  0.389356  1
  S  S75  1  0.832989  0.916781  0.388960  1
  S  S76  1  0.416719  0.041715  0.390219  1
  S  S77  1  0.499993  0.166628  0.390674  1
  S  S78  1  0.583334  0.291540  0.390681  1
  S  S79  1  0.666569  0.416495  0.390677  1
  S  S80  1  0.749689  0.541412  0.390133  1
  S  S81  1  0.832400  0.666261  0.388583  1
  S  S82  1  0.914431  0.791685  0.386572  1
  S  S83  1  -0.001146  0.918292  0.386476  1
  S  S84  1  0.583334  0.041648  0.390596  1
  S  S85  1  0.666674  0.166628  0.390674  1
  S  S86  1  0.749922  0.291606  0.390698  1
  S  S87  1  0.833126  0.416490  0.390347  1
  S  S88  1  0.916140  0.541143  0.389140  1
  S  S89  1  -0.001128  0.665043  0.386474  1
  S  S90  1  0.749947  0.041715  0.390219  1
  S  S91  1  0.833239  0.166872  0.390328  1
  S  S92  1  0.916586  0.291778  0.390473  1
  S  S93  1  -0.000081  0.416636  0.390080  1
  S  S94  1  0.916306  0.042323  0.389109  1
  S  S95  1  -0.000139  0.167085  0.389925  1
  S  S96  1  0.083333  0.791682  0.601508  1
  S  S97  1  0.165475  0.916270  0.608449  1
  S  S98  1  0.083333  0.542810  0.610011  1
  S  S99  1  0.166817  0.667763  0.608468  1
  S  S100  1  0.248934  0.790999  0.608573  1
  S  S101  1  0.332190  0.916119  0.610187  1
  S  S102  1  0.083333  0.291891  0.611722  1
  S  S103  1  0.166601  0.417225  0.611320  1
  S  S104  1  0.249918  0.542210  0.610803  1
  S  S105  1  0.333004  0.666804  0.610517  1
  S  S106  1  0.416041  0.791426  0.611107  1
  S  S107  1  0.499566  0.916387  0.611476  1
  S  S108  1  0.083333  0.041454  0.610209  1
  S  S109  1  0.166531  0.166619  0.611395  1
  S  S110  1  0.249897  0.291811  0.611845  1
  S  S111  1  0.333296  0.416824  0.611813  1
  S  S112  1  0.416555  0.541762  0.611572  1
  S  S113  1  0.499840  0.666573  0.611706  1
  S  S114  1  0.583333  0.791471  0.611869  1
  S  S115  1  0.667101  0.916387  0.611476  1
  S  S116  1  0.249446  0.041384  0.610804  1
  S  S117  1  0.333099  0.166567  0.611819  1
  S  S118  1  0.416632  0.291595  0.612072  1
  S  S119  1  0.500000  0.416623  0.612051  1
  S  S120  1  0.583334  0.541617  0.611976  1
  S  S121  1  0.666828  0.666573  0.611705  1
  S  S122  1  0.750626  0.791426  0.611108  1
  S  S123  1  0.834477  0.916119  0.610188  1
  S  S124  1  0.416143  0.041345  0.611423  1
  S  S125  1  0.499857  0.166454  0.611972  1
  S  S126  1  0.583333  0.291507  0.612229  1
  S  S127  1  0.666668  0.416624  0.612051  1
  S  S128  1  0.750113  0.541761  0.611572  1
  S  S129  1  0.833663  0.666804  0.610517  1
  S  S130  1  0.917733  0.790999  0.608573  1
  S  S131  1  0.001192  0.916271  0.608449  1
  S  S132  1  0.583333  0.041439  0.611770  1
  S  S133  1  0.666810  0.166454  0.611972  1
  S  S134  1  0.750034  0.291595  0.612072  1
  S  S135  1  0.833371  0.416824  0.611814  1
  S  S136  1  0.916749  0.542210  0.610803  1
  S  S137  1  -0.000151  0.667763  0.608468  1
  S  S138  1  0.750523  0.041345  0.611423  1
  S  S139  1  0.833567  0.166567  0.611820  1
  S  S140  1  0.916769  0.291811  0.611845  1
  S  S141  1  0.000065  0.417225  0.611320  1
  S  S142  1  0.917220  0.041384  0.610804  1
  S  S143  1  0.000135  0.166619  0.611395  1
  Br  Br144  1  0.083333  0.791678  0.366740  1
