# generated using pymatgen
data_SiW48S95
_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   SiW48S95
_chemical_formula_sum   'Si1 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
  Si  Si1  1  0.083333  0.791662  0.386702  1
  W  W2  1  -0.001826  0.749091  0.500609  1
  W  W3  1  0.083333  0.876828  0.500594  1
  W  W4  1  -0.000034  0.499564  0.499962  1
  W  W5  1  0.083333  0.624366  0.499896  1
  W  W6  1  0.168492  0.749091  0.500609  1
  W  W7  1  0.250624  0.875332  0.499888  1
  W  W8  1  -0.000024  0.249845  0.499980  1
  W  W9  1  0.083333  0.374735  0.499961  1
  W  W10  1  0.166700  0.499564  0.499963  1
  W  W11  1  0.249913  0.624567  0.500353  1
  W  W12  1  0.333713  0.750316  0.500352  1
  W  W13  1  0.417040  0.875231  0.499956  1
  W  W14  1  -0.000478  0.000137  0.500347  1
  W  W15  1  0.083333  0.124910  0.500072  1
  W  W16  1  0.166691  0.249845  0.499980  1
  W  W17  1  0.250005  0.374801  0.499961  1
  W  W18  1  0.333322  0.499845  0.499958  1
  W  W19  1  0.416645  0.625054  0.500070  1
  W  W20  1  0.500091  0.750168  0.499931  1
  W  W21  1  0.583333  0.875197  0.499936  1
  W  W22  1  0.167144  0.000137  0.500347  1
  W  W23  1  0.250156  0.125024  0.499954  1
  W  W24  1  0.333387  0.249957  0.499962  1
  W  W25  1  0.416679  0.374944  0.499967  1
  W  W26  1  0.499976  0.500025  0.499981  1
  W  W27  1  0.583333  0.625101  0.499973  1
  W  W28  1  0.666576  0.750168  0.499931  1
  W  W29  1  0.749627  0.875231  0.499956  1
  W  W30  1  0.333704  0.000243  0.499957  1
  W  W31  1  0.416802  0.125085  0.499963  1
  W  W32  1  0.500023  0.250021  0.499984  1
  W  W33  1  0.583333  0.375015  0.499985  1
  W  W34  1  0.666691  0.500025  0.499981  1
  W  W35  1  0.750022  0.625054  0.500070  1
  W  W36  1  0.832954  0.750316  0.500352  1
  W  W37  1  0.916043  0.875332  0.499888  1
  W  W38  1  0.500126  0.000167  0.499959  1
  W  W39  1  0.583333  0.125100  0.499984  1
  W  W40  1  0.666644  0.250021  0.499984  1
  W  W41  1  0.749988  0.374944  0.499967  1
  W  W42  1  0.833344  0.499845  0.499958  1
  W  W43  1  0.916754  0.624567  0.500353  1
  W  W44  1  0.666541  0.000167  0.499959  1
  W  W45  1  0.749865  0.125085  0.499964  1
  W  W46  1  0.833280  0.249957  0.499962  1
  W  W47  1  0.916662  0.374801  0.499961  1
  W  W48  1  0.832963  0.000243  0.499957  1
  W  W49  1  0.916510  0.125024  0.499954  1
  S  S50  1  0.166907  0.916711  0.389184  1
  S  S51  1  0.083333  0.541185  0.389224  1
  S  S52  1  0.166593  0.666461  0.389200  1
  S  S53  1  0.250159  0.791839  0.389188  1
  S  S54  1  0.333777  0.916923  0.389200  1
  S  S55  1  0.083333  0.291460  0.389238  1
  S  S56  1  0.166668  0.416359  0.389146  1
  S  S57  1  0.249959  0.541469  0.389232  1
  S  S58  1  0.333169  0.666768  0.389697  1
  S  S59  1  0.416793  0.791840  0.389198  1
  S  S60  1  0.500166  0.916867  0.389099  1
  S  S61  1  0.083333  0.041472  0.389677  1
  S  S62  1  0.166652  0.166527  0.389264  1
  S  S63  1  0.250004  0.291520  0.389224  1
  S  S64  1  0.333322  0.416548  0.389226  1
  S  S65  1  0.416619  0.541728  0.389301  1
  S  S66  1  0.499948  0.666745  0.389282  1
  S  S67  1  0.583333  0.791820  0.389160  1
  S  S68  1  0.666500  0.916867  0.389099  1
  S  S69  1  0.250197  0.041713  0.389210  1
  S  S70  1  0.333429  0.166672  0.389201  1
  S  S71  1  0.416690  0.291641  0.389236  1
  S  S72  1  0.499994  0.416687  0.389272  1
  S  S73  1  0.583333  0.541730  0.389299  1
  S  S74  1  0.666719  0.666745  0.389282  1
  S  S75  1  0.749874  0.791840  0.389198  1
  S  S76  1  0.832890  0.916923  0.389200  1
  S  S77  1  0.416886  0.041826  0.389121  1
  S  S78  1  0.500053  0.166735  0.389213  1
  S  S79  1  0.583333  0.291691  0.389266  1
  S  S80  1  0.666673  0.416687  0.389272  1
  S  S81  1  0.750048  0.541728  0.389301  1
  S  S82  1  0.833498  0.666768  0.389697  1
  S  S83  1  0.916507  0.791839  0.389188  1
  S  S84  1  -0.000241  0.916712  0.389185  1
  S  S85  1  0.583333  0.041810  0.389177  1
  S  S86  1  0.666614  0.166735  0.389213  1
  S  S87  1  0.749977  0.291641  0.389236  1
  S  S88  1  0.833345  0.416548  0.389226  1
  S  S89  1  0.916708  0.541469  0.389232  1
  S  S90  1  0.000073  0.666461  0.389200  1
  S  S91  1  0.749781  0.041826  0.389121  1
  S  S92  1  0.833238  0.166672  0.389201  1
  S  S93  1  0.916663  0.291520  0.389224  1
  S  S94  1  -0.000002  0.416359  0.389146  1
  S  S95  1  0.916470  0.041713  0.389210  1
  S  S96  1  0.000014  0.166527  0.389264  1
  S  S97  1  0.083333  0.791669  0.608268  1
  S  S98  1  0.167972  0.917064  0.611322  1
  S  S99  1  0.083333  0.541197  0.610665  1
  S  S100  1  0.166424  0.665471  0.611328  1
  S  S101  1  0.251054  0.792461  0.611321  1
  S  S102  1  0.333769  0.916914  0.610680  1
  S  S103  1  0.083333  0.291469  0.610715  1
  S  S104  1  0.166668  0.416373  0.610746  1
  S  S105  1  0.249992  0.541261  0.610815  1
  S  S106  1  0.333274  0.666722  0.610738  1
  S  S107  1  0.417037  0.791913  0.610821  1
  S  S108  1  0.500167  0.916852  0.610777  1
  S  S109  1  0.083333  0.041567  0.610751  1
  S  S110  1  0.166707  0.166546  0.610718  1
  S  S111  1  0.250011  0.291528  0.610721  1
  S  S112  1  0.333331  0.416549  0.610685  1
  S  S113  1  0.416613  0.541680  0.610683  1
  S  S114  1  0.499996  0.666781  0.610670  1
  S  S115  1  0.583333  0.791809  0.610674  1
  S  S116  1  0.666499  0.916852  0.610777  1
  S  S117  1  0.250393  0.041842  0.610829  1
  S  S118  1  0.333421  0.166681  0.610711  1
  S  S119  1  0.416677  0.291646  0.610724  1
  S  S120  1  0.499985  0.416686  0.610693  1
  S  S121  1  0.583333  0.541736  0.610651  1
  S  S122  1  0.666671  0.666781  0.610670  1
  S  S123  1  0.749630  0.791913  0.610821  1
  S  S124  1  0.832898  0.916914  0.610680  1
  S  S125  1  0.416876  0.041816  0.610778  1
  S  S126  1  0.500039  0.166727  0.610763  1
  S  S127  1  0.583333  0.291691  0.610728  1
  S  S128  1  0.666682  0.416686  0.610693  1
  S  S129  1  0.750054  0.541680  0.610682  1
  S  S130  1  0.833393  0.666721  0.610738  1
  S  S131  1  0.915612  0.792461  0.611321  1
  S  S132  1  -0.001306  0.917064  0.611323  1
  S  S133  1  0.583333  0.041796  0.610775  1
  S  S134  1  0.666628  0.166727  0.610763  1
  S  S135  1  0.749989  0.291646  0.610724  1
  S  S136  1  0.833336  0.416549  0.610685  1
  S  S137  1  0.916675  0.541261  0.610815  1
  S  S138  1  0.000242  0.665471  0.611328  1
  S  S139  1  0.749791  0.041816  0.610778  1
  S  S140  1  0.833246  0.166681  0.610711  1
  S  S141  1  0.916655  0.291528  0.610721  1
  S  S142  1  -0.000001  0.416373  0.610745  1
  S  S143  1  0.916274  0.041843  0.610830  1
  S  S144  1  -0.000040  0.166546  0.610718  1
