# 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  -0.001852  0.749129  0.496213  1
  W  W2  1  0.083333  0.876960  0.496109  1
  W  W3  1  -0.000110  0.500197  0.500145  1
  W  W4  1  0.083333  0.625506  0.498334  1
  W  W5  1  0.168518  0.749129  0.496213  1
  W  W6  1  0.249587  0.874822  0.498520  1
  W  W7  1  -0.000024  0.250346  0.500989  1
  W  W8  1  0.083333  0.375307  0.500908  1
  W  W9  1  0.166776  0.500198  0.500145  1
  W  W10  1  0.250577  0.624676  0.499198  1
  W  W11  1  0.333952  0.749710  0.499478  1
  W  W12  1  0.416652  0.874810  0.500581  1
  W  W13  1  -0.000078  0.000716  0.499074  1
  W  W14  1  0.083333  0.125535  0.500371  1
  W  W15  1  0.166691  0.250346  0.500990  1
  W  W16  1  0.250053  0.375165  0.500844  1
  W  W17  1  0.333593  0.499861  0.500561  1
  W  W18  1  0.416996  0.624718  0.500585  1
  W  W19  1  0.500175  0.749737  0.501081  1
  W  W20  1  0.583333  0.874802  0.501199  1
  W  W21  1  0.166745  0.000716  0.499074  1
  W  W22  1  0.250032  0.125358  0.500559  1
  W  W23  1  0.333387  0.250126  0.500848  1
  W  W24  1  0.416750  0.374908  0.500799  1
  W  W25  1  0.500104  0.499774  0.500882  1
  W  W26  1  0.583333  0.624731  0.501107  1
  W  W27  1  0.666492  0.749737  0.501081  1
  W  W28  1  0.750015  0.874810  0.500580  1
  W  W29  1  0.333231  0.000044  0.500252  1
  W  W30  1  0.416659  0.124966  0.500776  1
  W  W31  1  0.500012  0.249888  0.500796  1
  W  W32  1  0.583333  0.374822  0.500811  1
  W  W33  1  0.666563  0.499774  0.500881  1
  W  W34  1  0.749671  0.624718  0.500585  1
  W  W35  1  0.832715  0.749710  0.499477  1
  W  W36  1  0.917079  0.874822  0.498519  1
  W  W37  1  0.499955  -0.000157  0.500961  1
  W  W38  1  0.583333  0.124852  0.500874  1
  W  W39  1  0.666654  0.249888  0.500796  1
  W  W40  1  0.749918  0.374908  0.500798  1
  W  W41  1  0.833074  0.499861  0.500561  1
  W  W42  1  0.916090  0.624676  0.499198  1
  W  W43  1  0.666712  -0.000157  0.500961  1
  W  W44  1  0.750007  0.124966  0.500776  1
  W  W45  1  0.833280  0.250126  0.500848  1
  W  W46  1  0.916613  0.375165  0.500844  1
  W  W47  1  0.833436  0.000044  0.500252  1
  W  W48  1  0.916635  0.125358  0.500559  1
  S  S49  1  0.167834  0.918444  0.387176  1
  S  S50  1  0.083333  0.541390  0.388931  1
  S  S51  1  0.167884  0.665061  0.387186  1
  S  S52  1  0.252354  0.791640  0.387374  1
  S  S53  1  0.333823  0.916790  0.389229  1
  S  S54  1  0.083334  0.291986  0.390271  1
  S  S55  1  0.166699  0.416630  0.389915  1
  S  S56  1  0.250524  0.541011  0.389218  1
  S  S57  1  0.334416  0.666181  0.388944  1
  S  S58  1  0.417644  0.791583  0.389694  1
  S  S59  1  0.500186  0.916534  0.390246  1
  S  S60  1  0.083333  0.042866  0.388704  1
  S  S61  1  0.166768  0.167293  0.389886  1
  S  S62  1  0.250036  0.291850  0.390155  1
  S  S63  1  0.333492  0.416478  0.389933  1
  S  S64  1  0.417058  0.541362  0.389859  1
  S  S65  1  0.500377  0.666462  0.390150  1
  S  S66  1  0.583333  0.791517  0.390391  1
  S  S67  1  0.666481  0.916534  0.390246  1
  S  S68  1  0.250556  0.042466  0.389242  1
  S  S69  1  0.333522  0.166909  0.389964  1
  S  S70  1  0.416743  0.291613  0.390004  1
  S  S71  1  0.500084  0.416486  0.390023  1
  S  S72  1  0.583333  0.541474  0.390172  1
  S  S73  1  0.666290  0.666462  0.390150  1
  S  S74  1  0.749022  0.791583  0.389693  1
  S  S75  1  0.832844  0.916790  0.389229  1
  S  S76  1  0.416889  0.041666  0.389952  1
  S  S77  1  0.500059  0.166544  0.390054  1
  S  S78  1  0.583333  0.291503  0.390012  1
  S  S79  1  0.666583  0.416485  0.390023  1
  S  S80  1  0.749609  0.541362  0.389859  1
  S  S81  1  0.832251  0.666181  0.388944  1
  S  S82  1  0.914313  0.791640  0.387374  1
  S  S83  1  -0.001168  0.918444  0.387176  1
  S  S84  1  0.583333  0.041470  0.390240  1
  S  S85  1  0.666607  0.166544  0.390054  1
  S  S86  1  0.749924  0.291613  0.390003  1
  S  S87  1  0.833176  0.416478  0.389932  1
  S  S88  1  0.916143  0.541011  0.389218  1
  S  S89  1  -0.001217  0.665061  0.387186  1
  S  S90  1  0.749777  0.041667  0.389952  1
  S  S91  1  0.833144  0.166909  0.389963  1
  S  S92  1  0.916631  0.291850  0.390155  1
  S  S93  1  -0.000032  0.416630  0.389914  1
  S  S94  1  0.916111  0.042466  0.389241  1
  S  S95  1  -0.000101  0.167293  0.389885  1
  S  S96  1  0.083333  0.791775  0.602410  1
  S  S97  1  0.165629  0.916676  0.608716  1
  S  S98  1  0.083333  0.542606  0.610166  1
  S  S99  1  0.167017  0.667518  0.608755  1
  S  S100  1  0.249284  0.791011  0.608928  1
  S  S101  1  0.332454  0.916313  0.610414  1
  S  S102  1  0.083334  0.292015  0.611795  1
  S  S103  1  0.166705  0.417137  0.611434  1
  S  S104  1  0.250095  0.541866  0.610840  1
  S  S105  1  0.333333  0.666541  0.610699  1
  S  S106  1  0.416441  0.791446  0.611306  1
  S  S107  1  0.499759  0.916491  0.611728  1
  S  S108  1  0.083333  0.041843  0.610387  1
  S  S109  1  0.166669  0.166880  0.611481  1
  S  S110  1  0.250107  0.291884  0.611708  1
  S  S111  1  0.333449  0.416690  0.611550  1
  S  S112  1  0.416750  0.541484  0.611545  1
  S  S113  1  0.499992  0.666385  0.611846  1
  S  S114  1  0.583334  0.791476  0.612019  1
  S  S115  1  0.666908  0.916491  0.611728  1
  S  S116  1  0.249770  0.041731  0.610805  1
  S  S117  1  0.333354  0.166740  0.611512  1
  S  S118  1  0.416752  0.291621  0.611608  1
  S  S119  1  0.500048  0.416458  0.611635  1
  S  S120  1  0.583333  0.541370  0.611830  1
  S  S121  1  0.666675  0.666385  0.611846  1
  S  S122  1  0.750226  0.791446  0.611305  1
  S  S123  1  0.834213  0.916313  0.610413  1
  S  S124  1  0.416405  0.041521  0.611432  1
  S  S125  1  0.499988  0.166548  0.611578  1
  S  S126  1  0.583333  0.291500  0.611581  1
  S  S127  1  0.666619  0.416458  0.611635  1
  S  S128  1  0.749917  0.541484  0.611544  1
  S  S129  1  0.833334  0.666540  0.610699  1
  S  S130  1  0.917383  0.791011  0.608928  1
  S  S131  1  0.001037  0.916676  0.608716  1
  S  S132  1  0.583333  0.041519  0.611690  1
  S  S133  1  0.666678  0.166548  0.611578  1
  S  S134  1  0.749915  0.291621  0.611607  1
  S  S135  1  0.833218  0.416690  0.611549  1
  S  S136  1  0.916571  0.541865  0.610839  1
  S  S137  1  -0.000350  0.667518  0.608755  1
  S  S138  1  0.750261  0.041521  0.611432  1
  S  S139  1  0.833312  0.166740  0.611512  1
  S  S140  1  0.916560  0.291884  0.611708  1
  S  S141  1  -0.000038  0.417137  0.611434  1
  S  S142  1  0.916897  0.041731  0.610805  1
  S  S143  1  -0.000003  0.166880  0.611479  1
  Br  Br144  1  0.083333  0.791735  0.367972  1
