# generated using pymatgen
data_BeW48S95
_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   BeW48S95
_chemical_formula_sum   'Be1 W48 S95'
_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
  Be  Be1  1  0.083333  0.791670  0.397473  1
  W  W2  1  -0.000038  0.749980  0.505242  1
  W  W3  1  0.083333  0.875079  0.505235  1
  W  W4  1  -0.000035  0.500111  0.499899  1
  W  W5  1  0.083333  0.625765  0.502023  1
  W  W6  1  0.166704  0.749980  0.505242  1
  W  W7  1  0.249241  0.874631  0.501903  1
  W  W8  1  0.000015  0.249936  0.499077  1
  W  W9  1  0.083333  0.375044  0.499266  1
  W  W10  1  0.166702  0.500111  0.499899  1
  W  W11  1  0.249591  0.625262  0.500518  1
  W  W12  1  0.332882  0.750183  0.500285  1
  W  W13  1  0.416612  0.874912  0.499514  1
  W  W14  1  0.000052  -0.000434  0.500538  1
  W  W15  1  0.083333  0.124856  0.499402  1
  W  W16  1  0.166652  0.249936  0.499077  1
  W  W17  1  0.249943  0.375044  0.499255  1
  W  W18  1  0.333215  0.500139  0.499356  1
  W  W19  1  0.416563  0.625078  0.499152  1
  W  W20  1  0.499875  0.750032  0.498725  1
  W  W21  1  0.583333  0.875001  0.498845  1
  W  W22  1  0.166615  -0.000434  0.500538  1
  W  W23  1  0.249929  0.124841  0.499379  1
  W  W24  1  0.333282  0.249962  0.499315  1
  W  W25  1  0.416610  0.375041  0.499386  1
  W  W26  1  0.499952  0.500075  0.499102  1
  W  W27  1  0.583333  0.625054  0.498666  1
  W  W28  1  0.666792  0.750032  0.498725  1
  W  W29  1  0.750055  0.874912  0.499514  1
  W  W30  1  0.333210  -0.000021  0.499846  1
  W  W31  1  0.416630  0.124925  0.499495  1
  W  W32  1  0.499969  0.250001  0.499651  1
  W  W33  1  0.583333  0.375047  0.499499  1
  W  W34  1  0.666714  0.500075  0.499102  1
  W  W35  1  0.750104  0.625078  0.499152  1
  W  W36  1  0.833784  0.750183  0.500285  1
  W  W37  1  0.917425  0.874631  0.501903  1
  W  W38  1  0.499957  -0.000058  0.499298  1
  W  W39  1  0.583333  0.124972  0.499495  1
  W  W40  1  0.666697  0.250001  0.499651  1
  W  W41  1  0.750057  0.375041  0.499386  1
  W  W42  1  0.833452  0.500139  0.499356  1
  W  W43  1  0.917075  0.625262  0.500518  1
  W  W44  1  0.666710  -0.000058  0.499298  1
  W  W45  1  0.750037  0.124925  0.499495  1
  W  W46  1  0.833384  0.249962  0.499315  1
  W  W47  1  0.916724  0.375044  0.499255  1
  W  W48  1  0.833457  -0.000021  0.499846  1
  W  W49  1  0.916738  0.124841  0.499379  1
  S  S50  1  0.165475  0.914640  0.391239  1
  S  S51  1  0.083333  0.542675  0.390138  1
  S  S52  1  0.165185  0.668564  0.391273  1
  S  S53  1  0.247269  0.791831  0.391181  1
  S  S54  1  0.332280  0.916233  0.389942  1
  S  S55  1  0.083333  0.291702  0.388375  1
  S  S56  1  0.166606  0.416972  0.388705  1
  S  S57  1  0.249604  0.542202  0.389135  1
  S  S58  1  0.332663  0.666930  0.389273  1
  S  S59  1  0.415855  0.791701  0.388671  1
  S  S60  1  0.499709  0.916670  0.388429  1
  S  S61  1  0.083333  0.041046  0.389438  1
  S  S62  1  0.166648  0.166417  0.388518  1
  S  S63  1  0.250031  0.291681  0.388459  1
  S  S64  1  0.333281  0.416781  0.388619  1
  S  S65  1  0.416453  0.541734  0.388458  1
  S  S66  1  0.499761  0.666683  0.388053  1
  S  S67  1  0.583333  0.791714  0.387991  1
  S  S68  1  0.666958  0.916670  0.388429  1
  S  S69  1  0.249639  0.041121  0.389118  1
  S  S70  1  0.333302  0.166520  0.388679  1
  S  S71  1  0.416702  0.291638  0.388746  1
  S  S72  1  0.499985  0.416615  0.388624  1
  S  S73  1  0.583333  0.541600  0.388196  1
  S  S74  1  0.666906  0.666683  0.388053  1
  S  S75  1  0.750812  0.791700  0.388671  1
  S  S76  1  0.834387  0.916233  0.389942  1
  S  S77  1  0.416436  0.041532  0.388794  1
  S  S78  1  0.499969  0.166676  0.388858  1
  S  S79  1  0.583333  0.291628  0.388948  1
  S  S80  1  0.666681  0.416615  0.388624  1
  S  S81  1  0.750214  0.541734  0.388458  1
  S  S82  1  0.834004  0.666930  0.389273  1
  S  S83  1  0.919397  0.791831  0.391181  1
  S  S84  1  0.001192  0.914640  0.391239  1
  S  S85  1  0.583333  0.041678  0.388640  1
  S  S86  1  0.666697  0.166676  0.388858  1
  S  S87  1  0.749965  0.291638  0.388746  1
  S  S88  1  0.833386  0.416781  0.388619  1
  S  S89  1  0.917063  0.542202  0.389135  1
  S  S90  1  0.001482  0.668564  0.391273  1
  S  S91  1  0.750231  0.041532  0.388794  1
  S  S92  1  0.833365  0.166520  0.388679  1
  S  S93  1  0.916636  0.291681  0.388459  1
  S  S94  1  0.000060  0.416972  0.388705  1
  S  S95  1  0.917027  0.041121  0.389118  1
  S  S96  1  0.000019  0.166417  0.388518  1
  S  S97  1  0.083333  0.791681  0.615103  1
  S  S98  1  0.167371  0.917356  0.613945  1
  S  S99  1  0.083333  0.541351  0.611004  1
  S  S100  1  0.167050  0.665818  0.613972  1
  S  S101  1  0.251104  0.791809  0.613830  1
  S  S102  1  0.333753  0.916770  0.610800  1
  S  S103  1  0.083333  0.291586  0.609788  1
  S  S104  1  0.166663  0.416535  0.610178  1
  S  S105  1  0.250158  0.541583  0.610589  1
  S  S106  1  0.333580  0.666632  0.610418  1
  S  S107  1  0.416985  0.791568  0.610097  1
  S  S108  1  0.500166  0.916559  0.609900  1
  S  S109  1  0.083333  0.041802  0.610622  1
  S  S110  1  0.166633  0.166680  0.609954  1
  S  S111  1  0.249897  0.291637  0.609889  1
  S  S112  1  0.333252  0.416719  0.610049  1
  S  S113  1  0.416710  0.541779  0.609901  1
  S  S114  1  0.500108  0.666735  0.609473  1
  S  S115  1  0.583333  0.791599  0.609359  1
  S  S116  1  0.666501  0.916559  0.609900  1
  S  S117  1  0.250030  0.041813  0.610573  1
  S  S118  1  0.333239  0.166649  0.610107  1
  S  S119  1  0.416514  0.291698  0.610196  1
  S  S120  1  0.499936  0.416822  0.610064  1
  S  S121  1  0.583333  0.541846  0.609644  1
  S  S122  1  0.666559  0.666735  0.609473  1
  S  S123  1  0.749681  0.791568  0.610097  1
  S  S124  1  0.832914  0.916770  0.610800  1
  S  S125  1  0.416768  0.041630  0.610272  1
  S  S126  1  0.499974  0.166602  0.610292  1
  S  S127  1  0.583333  0.291734  0.610383  1
  S  S128  1  0.666730  0.416822  0.610064  1
  S  S129  1  0.749956  0.541779  0.609901  1
  S  S130  1  0.833087  0.666632  0.610418  1
  S  S131  1  0.915563  0.791809  0.613830  1
  S  S132  1  -0.000705  0.917356  0.613945  1
  S  S133  1  0.583333  0.041550  0.610055  1
  S  S134  1  0.666692  0.166602  0.610292  1
  S  S135  1  0.750153  0.291698  0.610196  1
  S  S136  1  0.833415  0.416719  0.610049  1
  S  S137  1  0.916508  0.541583  0.610589  1
  S  S138  1  -0.000383  0.665818  0.613972  1
  S  S139  1  0.749899  0.041630  0.610272  1
  S  S140  1  0.833427  0.166649  0.610107  1
  S  S141  1  0.916770  0.291637  0.609889  1
  S  S142  1  0.000003  0.416535  0.610178  1
  S  S143  1  0.916636  0.041813  0.610573  1
  S  S144  1  0.000034  0.166680  0.609954  1
