# 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  -0.001902  0.749105  0.495903  1
  W  W2  1  0.083333  0.876942  0.495825  1
  W  W3  1  -0.000076  0.500328  0.500259  1
  W  W4  1  0.083333  0.625577  0.498416  1
  W  W5  1  0.168569  0.749105  0.495903  1
  W  W6  1  0.249512  0.874771  0.498534  1
  W  W7  1  0.000037  0.250183  0.501025  1
  W  W8  1  0.083333  0.375252  0.500973  1
  W  W9  1  0.166743  0.500328  0.500259  1
  W  W10  1  0.250435  0.624847  0.499209  1
  W  W11  1  0.333761  0.749781  0.499445  1
  W  W12  1  0.416509  0.874785  0.500659  1
  W  W13  1  0.000013  0.000475  0.499108  1
  W  W14  1  0.083333  0.125248  0.500434  1
  W  W15  1  0.166630  0.250183  0.501025  1
  W  W16  1  0.249999  0.375183  0.500869  1
  W  W17  1  0.333433  0.500006  0.500607  1
  W  W18  1  0.416849  0.624919  0.500608  1
  W  W19  1  0.500073  0.749883  0.501197  1
  W  W20  1  0.583333  0.874816  0.501325  1
  W  W21  1  0.166653  0.000475  0.499108  1
  W  W22  1  0.249963  0.125131  0.500620  1
  W  W23  1  0.333270  0.250026  0.500807  1
  W  W24  1  0.416648  0.375003  0.500713  1
  W  W25  1  0.500052  0.499974  0.500865  1
  W  W26  1  0.583333  0.624907  0.501198  1
  W  W27  1  0.666594  0.749883  0.501197  1
  W  W28  1  0.750157  0.874785  0.500659  1
  W  W29  1  0.333065  -0.000083  0.500321  1
  W  W30  1  0.416540  0.124884  0.500732  1
  W  W31  1  0.500007  0.249902  0.500614  1
  W  W32  1  0.583333  0.374911  0.500641  1
  W  W33  1  0.666614  0.499974  0.500865  1
  W  W34  1  0.749817  0.624919  0.500608  1
  W  W35  1  0.832906  0.749781  0.499445  1
  W  W36  1  0.917154  0.874770  0.498534  1
  W  W37  1  0.499915  -0.000195  0.501023  1
  W  W38  1  0.583333  0.124818  0.500784  1
  W  W39  1  0.666660  0.249902  0.500615  1
  W  W40  1  0.750018  0.375003  0.500714  1
  W  W41  1  0.833233  0.500006  0.500607  1
  W  W42  1  0.916231  0.624847  0.499210  1
  W  W43  1  0.666751  -0.000195  0.501023  1
  W  W44  1  0.750127  0.124884  0.500732  1
  W  W45  1  0.833396  0.250026  0.500807  1
  W  W46  1  0.916667  0.375183  0.500870  1
  W  W47  1  0.833602  -0.000083  0.500321  1
  W  W48  1  0.916703  0.125131  0.500620  1
  S  S49  1  0.167819  0.918300  0.386920  1
  S  S50  1  0.083333  0.541488  0.388990  1
  S  S51  1  0.167769  0.665094  0.386933  1
  S  S52  1  0.252264  0.791684  0.387051  1
  S  S53  1  0.333717  0.916716  0.389193  1
  S  S54  1  0.083333  0.291867  0.390302  1
  S  S55  1  0.166640  0.416757  0.390042  1
  S  S56  1  0.250394  0.541216  0.389200  1
  S  S57  1  0.334215  0.666312  0.388821  1
  S  S58  1  0.417477  0.791599  0.389625  1
  S  S59  1  0.500093  0.916449  0.390362  1
  S  S60  1  0.083333  0.042556  0.388628  1
  S  S61  1  0.166708  0.167030  0.389955  1
  S  S62  1  0.249916  0.291809  0.390219  1
  S  S63  1  0.333335  0.416630  0.389972  1
  S  S64  1  0.416885  0.541573  0.389913  1
  S  S65  1  0.500298  0.666649  0.390216  1
  S  S66  1  0.583333  0.791576  0.390493  1
  S  S67  1  0.666574  0.916449  0.390362  1
  S  S68  1  0.250376  0.042223  0.389204  1
  S  S69  1  0.333341  0.166749  0.389973  1
  S  S70  1  0.416598  0.291626  0.390015  1
  S  S71  1  0.499997  0.416674  0.390022  1
  S  S72  1  0.583333  0.541705  0.390208  1
  S  S73  1  0.666369  0.666649  0.390216  1
  S  S74  1  0.749190  0.791599  0.389625  1
  S  S75  1  0.832950  0.916716  0.389193  1
  S  S76  1  0.416725  0.041497  0.390048  1
  S  S77  1  0.499962  0.166455  0.390048  1
  S  S78  1  0.583333  0.291560  0.389866  1
  S  S79  1  0.666670  0.416674  0.390023  1
  S  S80  1  0.749782  0.541573  0.389913  1
  S  S81  1  0.832451  0.666312  0.388821  1
  S  S82  1  0.914403  0.791684  0.387051  1
  S  S83  1  -0.001152  0.918300  0.386920  1
  S  S84  1  0.583333  0.041367  0.390300  1
  S  S85  1  0.666705  0.166455  0.390048  1
  S  S86  1  0.750069  0.291626  0.390015  1
  S  S87  1  0.833332  0.416630  0.389973  1
  S  S88  1  0.916273  0.541216  0.389200  1
  S  S89  1  -0.001103  0.665094  0.386933  1
  S  S90  1  0.749941  0.041497  0.390048  1
  S  S91  1  0.833326  0.166749  0.389973  1
  S  S92  1  0.916751  0.291809  0.390219  1
  S  S93  1  0.000026  0.416757  0.390043  1
  S  S94  1  0.916290  0.042223  0.389204  1
  S  S95  1  -0.000042  0.167030  0.389955  1
  S  S96  1  0.083333  0.791726  0.602135  1
  S  S97  1  0.165559  0.916422  0.608891  1
  S  S98  1  0.083333  0.542748  0.610387  1
  S  S99  1  0.166889  0.667673  0.608938  1
  S  S100  1  0.249101  0.791034  0.609053  1
  S  S101  1  0.332280  0.916206  0.610587  1
  S  S102  1  0.083333  0.291892  0.611799  1
  S  S103  1  0.166651  0.417191  0.611455  1
  S  S104  1  0.250005  0.542100  0.611016  1
  S  S105  1  0.333116  0.666721  0.610836  1
  S  S106  1  0.416192  0.791448  0.611478  1
  S  S107  1  0.499646  0.916440  0.611797  1
  S  S108  1  0.083333  0.041522  0.610610  1
  S  S109  1  0.166616  0.166649  0.611516  1
  S  S110  1  0.250025  0.291819  0.611632  1
  S  S111  1  0.333374  0.416778  0.611518  1
  S  S112  1  0.416619  0.541676  0.611534  1
  S  S113  1  0.499878  0.666542  0.611927  1
  S  S114  1  0.583333  0.791517  0.612184  1
  S  S115  1  0.667021  0.916440  0.611797  1
  S  S116  1  0.249576  0.041489  0.610989  1
  S  S117  1  0.333252  0.166609  0.611495  1
  S  S118  1  0.416703  0.291614  0.611368  1
  S  S119  1  0.500019  0.416565  0.611422  1
  S  S120  1  0.583333  0.541532  0.611811  1
  S  S121  1  0.666789  0.666542  0.611928  1
  S  S122  1  0.750475  0.791448  0.611478  1
  S  S123  1  0.834387  0.916206  0.610587  1
  S  S124  1  0.416278  0.041421  0.611422  1
  S  S125  1  0.499927  0.166535  0.611355  1
  S  S126  1  0.583333  0.291544  0.611287  1
  S  S127  1  0.666647  0.416565  0.611423  1
  S  S128  1  0.750047  0.541676  0.611534  1
  S  S129  1  0.833551  0.666721  0.610836  1
  S  S130  1  0.917566  0.791034  0.609053  1
  S  S131  1  0.001107  0.916422  0.608891  1
  S  S132  1  0.583333  0.041506  0.611654  1
  S  S133  1  0.666740  0.166534  0.611355  1
  S  S134  1  0.749964  0.291614  0.611368  1
  S  S135  1  0.833292  0.416778  0.611518  1
  S  S136  1  0.916662  0.542100  0.611017  1
  S  S137  1  -0.000223  0.667673  0.608938  1
  S  S138  1  0.750389  0.041421  0.611422  1
  S  S139  1  0.833415  0.166610  0.611495  1
  S  S140  1  0.916642  0.291819  0.611632  1
  S  S141  1  0.000016  0.417191  0.611455  1
  S  S142  1  0.917090  0.041489  0.610989  1
  S  S143  1  0.000051  0.166649  0.611516  1
  Br  Br144  1  0.083333  0.791690  0.367583  1
