# 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  0.749115  0.495786  1
  W  W2  1  0.083333  0.876928  0.495679  1
  W  W3  1  -0.000086  0.500265  0.500105  1
  W  W4  1  0.083333  0.625534  0.498077  1
  W  W5  1  0.168529  0.749115  0.495786  1
  W  W6  1  0.249554  0.874785  0.498261  1
  W  W7  1  0.000011  0.250263  0.501067  1
  W  W8  1  0.083333  0.375289  0.500991  1
  W  W9  1  0.166753  0.500265  0.500105  1
  W  W10  1  0.250511  0.624758  0.499018  1
  W  W11  1  0.333874  0.749765  0.499300  1
  W  W12  1  0.416588  0.874792  0.500545  1
  W  W13  1  -0.000048  0.000577  0.498867  1
  W  W14  1  0.083333  0.125385  0.500347  1
  W  W15  1  0.166656  0.250263  0.501067  1
  W  W16  1  0.250013  0.375181  0.500964  1
  W  W17  1  0.333515  0.499958  0.500629  1
  W  W18  1  0.416929  0.624843  0.500583  1
  W  W19  1  0.500132  0.749818  0.501141  1
  W  W20  1  0.583333  0.874798  0.501302  1
  W  W21  1  0.166714  0.000578  0.498867  1
  W  W22  1  0.249984  0.125224  0.500624  1
  W  W23  1  0.333312  0.250082  0.501014  1
  W  W24  1  0.416703  0.374970  0.500991  1
  W  W25  1  0.500078  0.499906  0.501006  1
  W  W26  1  0.583333  0.624848  0.501194  1
  W  W27  1  0.666534  0.749819  0.501141  1
  W  W28  1  0.750079  0.874792  0.500545  1
  W  W29  1  0.333152  -0.000044  0.500221  1
  W  W30  1  0.416591  0.124892  0.500919  1
  W  W31  1  0.499992  0.249876  0.501029  1
  W  W32  1  0.583333  0.374897  0.501039  1
  W  W33  1  0.666588  0.499907  0.501005  1
  W  W34  1  0.749738  0.624843  0.500582  1
  W  W35  1  0.832793  0.749764  0.499300  1
  W  W36  1  0.917113  0.874785  0.498261  1
  W  W37  1  0.499934  -0.000203  0.501072  1
  W  W38  1  0.583333  0.124795  0.501046  1
  W  W39  1  0.666675  0.249876  0.501029  1
  W  W40  1  0.749963  0.374970  0.500990  1
  W  W41  1  0.833152  0.499958  0.500629  1
  W  W42  1  0.916156  0.624759  0.499017  1
  W  W43  1  0.666733  -0.000203  0.501072  1
  W  W44  1  0.750076  0.124892  0.500919  1
  W  W45  1  0.833355  0.250082  0.501014  1
  W  W46  1  0.916654  0.375181  0.500964  1
  W  W47  1  0.833514  -0.000044  0.500221  1
  W  W48  1  0.916682  0.125224  0.500624  1
  S  S49  1  0.167851  0.918383  0.386790  1
  S  S50  1  0.083333  0.541384  0.388782  1
  S  S51  1  0.167865  0.665045  0.386811  1
  S  S52  1  0.252361  0.791650  0.386991  1
  S  S53  1  0.333825  0.916771  0.389068  1
  S  S54  1  0.083333  0.291938  0.390374  1
  S  S55  1  0.166680  0.416639  0.390015  1
  S  S56  1  0.250484  0.541069  0.389148  1
  S  S57  1  0.334374  0.666248  0.388780  1
  S  S58  1  0.417619  0.791609  0.389592  1
  S  S59  1  0.500182  0.916506  0.390315  1
  S  S60  1  0.083333  0.042759  0.388503  1
  S  S61  1  0.166768  0.167179  0.389970  1
  S  S62  1  0.250000  0.291833  0.390326  1
  S  S63  1  0.333451  0.416535  0.390135  1
  S  S64  1  0.416999  0.541461  0.389962  1
  S  S65  1  0.500357  0.666572  0.390200  1
  S  S66  1  0.583333  0.791555  0.390474  1
  S  S67  1  0.666484  0.916506  0.390315  1
  S  S68  1  0.250531  0.042373  0.389157  1
  S  S69  1  0.333458  0.166845  0.390157  1
  S  S70  1  0.416708  0.291618  0.390326  1
  S  S71  1  0.500062  0.416570  0.390295  1
  S  S72  1  0.583333  0.541598  0.390288  1
  S  S73  1  0.666309  0.666572  0.390200  1
  S  S74  1  0.749048  0.791610  0.389592  1
  S  S75  1  0.832842  0.916771  0.389067  1
  S  S76  1  0.416862  0.041596  0.390072  1
  S  S77  1  0.500020  0.166512  0.390338  1
  S  S78  1  0.583333  0.291537  0.390371  1
  S  S79  1  0.666604  0.416570  0.390295  1
  S  S80  1  0.749667  0.541461  0.389962  1
  S  S81  1  0.832293  0.666248  0.388780  1
  S  S82  1  0.914306  0.791650  0.386991  1
  S  S83  1  -0.001184  0.918383  0.386790  1
  S  S84  1  0.583333  0.041426  0.390400  1
  S  S85  1  0.666647  0.166512  0.390338  1
  S  S86  1  0.749958  0.291618  0.390326  1
  S  S87  1  0.833216  0.416535  0.390135  1
  S  S88  1  0.916182  0.541069  0.389148  1
  S  S89  1  -0.001199  0.665045  0.386811  1
  S  S90  1  0.749805  0.041597  0.390072  1
  S  S91  1  0.833209  0.166845  0.390157  1
  S  S92  1  0.916666  0.291833  0.390326  1
  S  S93  1  -0.000013  0.416639  0.390014  1
  S  S94  1  0.916136  0.042373  0.389156  1
  S  S95  1  -0.000102  0.167179  0.389970  1
  S  S96  1  0.083333  0.791751  0.601941  1
  S  S97  1  0.165586  0.916521  0.608506  1
  S  S98  1  0.083333  0.542741  0.610070  1
  S  S99  1  0.166927  0.667606  0.608549  1
  S  S100  1  0.249160  0.791027  0.608721  1
  S  S101  1  0.332319  0.916211  0.610322  1
  S  S102  1  0.083333  0.291968  0.611832  1
  S  S103  1  0.166658  0.417235  0.611459  1
  S  S104  1  0.249995  0.542047  0.610830  1
  S  S105  1  0.333161  0.666675  0.610595  1
  S  S106  1  0.416284  0.791454  0.611312  1
  S  S107  1  0.499665  0.916423  0.611787  1
  S  S108  1  0.083333  0.041600  0.610246  1
  S  S109  1  0.166607  0.166734  0.611498  1
  S  S110  1  0.250006  0.291862  0.611760  1
  S  S111  1  0.333360  0.416798  0.611628  1
  S  S112  1  0.416659  0.541655  0.611583  1
  S  S113  1  0.499913  0.666491  0.611903  1
  S  S114  1  0.583333  0.791494  0.612125  1
  S  S115  1  0.667001  0.916423  0.611787  1
  S  S116  1  0.249629  0.041525  0.610794  1
  S  S117  1  0.333251  0.166634  0.611590  1
  S  S118  1  0.416672  0.291633  0.611692  1
  S  S119  1  0.500004  0.416592  0.611740  1
  S  S120  1  0.583333  0.541521  0.611904  1
  S  S121  1  0.666754  0.666491  0.611903  1
  S  S122  1  0.750383  0.791454  0.611312  1
  S  S123  1  0.834347  0.916211  0.610322  1
  S  S124  1  0.416295  0.041386  0.611481  1
  S  S125  1  0.499937  0.166467  0.611658  1
  S  S126  1  0.583333  0.291536  0.611699  1
  S  S127  1  0.666663  0.416592  0.611740  1
  S  S128  1  0.750008  0.541655  0.611583  1
  S  S129  1  0.833505  0.666675  0.610595  1
  S  S130  1  0.917507  0.791027  0.608720  1
  S  S131  1  0.001081  0.916521  0.608506  1
  S  S132  1  0.583333  0.041435  0.611792  1
  S  S133  1  0.666730  0.166467  0.611658  1
  S  S134  1  0.749994  0.291633  0.611692  1
  S  S135  1  0.833307  0.416798  0.611627  1
  S  S136  1  0.916672  0.542047  0.610830  1
  S  S137  1  -0.000260  0.667606  0.608549  1
  S  S138  1  0.750372  0.041386  0.611481  1
  S  S139  1  0.833416  0.166634  0.611590  1
  S  S140  1  0.916660  0.291862  0.611759  1
  S  S141  1  0.000009  0.417235  0.611459  1
  S  S142  1  0.917038  0.041525  0.610794  1
  S  S143  1  0.000060  0.166734  0.611498  1
  Br  Br144  1  0.083333  0.791684  0.367535  1
