# generated using pymatgen
data_HgW48S95
_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   HgW48S95
_chemical_formula_sum   'Hg1 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
  Hg  Hg1  1  0.083333  0.791784  0.314381  1
  W  W2  1  0.001518  0.750769  0.503933  1
  W  W3  1  0.083333  0.873539  0.503875  1
  W  W4  1  -0.000006  0.500632  0.500634  1
  W  W5  1  0.083333  0.626866  0.502237  1
  W  W6  1  0.165149  0.750769  0.503933  1
  W  W7  1  0.248199  0.874092  0.502199  1
  W  W8  1  0.000029  0.250239  0.499921  1
  W  W9  1  0.083333  0.375461  0.500139  1
  W  W10  1  0.166672  0.500632  0.500634  1
  W  W11  1  0.249882  0.625466  0.500698  1
  W  W12  1  0.332855  0.749826  0.500673  1
  W  W13  1  0.416229  0.874646  0.500549  1
  W  W14  1  0.000399  -0.000223  0.500697  1
  W  W15  1  0.083333  0.125141  0.500150  1
  W  W16  1  0.166638  0.250239  0.499921  1
  W  W17  1  0.249942  0.375314  0.499994  1
  W  W18  1  0.333244  0.500266  0.500115  1
  W  W19  1  0.416651  0.624955  0.500120  1
  W  W20  1  0.499812  0.749832  0.500045  1
  W  W21  1  0.583333  0.874759  0.500046  1
  W  W22  1  0.166268  -0.000223  0.500697  1
  W  W23  1  0.249764  0.124910  0.500119  1
  W  W24  1  0.333225  0.250044  0.499876  1
  W  W25  1  0.416626  0.375036  0.499898  1
  W  W26  1  0.499984  0.499948  0.499922  1
  W  W27  1  0.583333  0.624910  0.499915  1
  W  W28  1  0.666855  0.749833  0.500046  1
  W  W29  1  0.750438  0.874646  0.500549  1
  W  W30  1  0.332803  -0.000276  0.500601  1
  W  W31  1  0.416478  0.124802  0.499997  1
  W  W32  1  0.499937  0.249868  0.499886  1
  W  W33  1  0.583333  0.374909  0.499906  1
  W  W34  1  0.666683  0.499948  0.499922  1
  W  W35  1  0.750016  0.624955  0.500120  1
  W  W36  1  0.833811  0.749826  0.500673  1
  W  W37  1  0.918468  0.874092  0.502199  1
  W  W38  1  0.499799  -0.000293  0.500102  1
  W  W39  1  0.583333  0.124779  0.499889  1
  W  W40  1  0.666730  0.249868  0.499886  1
  W  W41  1  0.750040  0.375036  0.499898  1
  W  W42  1  0.833423  0.500266  0.500115  1
  W  W43  1  0.916785  0.625466  0.500698  1
  W  W44  1  0.666867  -0.000293  0.500102  1
  W  W45  1  0.750189  0.124802  0.499997  1
  W  W46  1  0.833442  0.250044  0.499876  1
  W  W47  1  0.916725  0.375314  0.499994  1
  W  W48  1  0.833863  -0.000276  0.500601  1
  W  W49  1  0.916902  0.124910  0.500120  1
  S  S50  1  0.165489  0.915072  0.391521  1
  S  S51  1  0.083333  0.543245  0.390791  1
  S  S52  1  0.165596  0.668423  0.391528  1
  S  S53  1  0.247741  0.791589  0.391529  1
  S  S54  1  0.331863  0.915884  0.390774  1
  S  S55  1  0.083333  0.292082  0.389253  1
  S  S56  1  0.166565  0.417365  0.389558  1
  S  S57  1  0.249703  0.542211  0.389709  1
  S  S58  1  0.333146  0.666730  0.389657  1
  S  S59  1  0.416075  0.791551  0.389663  1
  S  S60  1  0.499577  0.916324  0.389547  1
  S  S61  1  0.083334  0.041607  0.389694  1
  S  S62  1  0.166606  0.166754  0.389287  1
  S  S63  1  0.249952  0.291918  0.389162  1
  S  S64  1  0.333271  0.416921  0.389258  1
  S  S65  1  0.416589  0.541698  0.389242  1
  S  S66  1  0.499903  0.666580  0.389210  1
  S  S67  1  0.583333  0.791468  0.389318  1
  S  S68  1  0.667090  0.916324  0.389548  1
  S  S69  1  0.249632  0.041257  0.389737  1
  S  S70  1  0.333128  0.166531  0.389291  1
  S  S71  1  0.416612  0.291640  0.389140  1
  S  S72  1  0.499993  0.416603  0.389133  1
  S  S73  1  0.583333  0.541586  0.389137  1
  S  S74  1  0.666764  0.666580  0.389210  1
  S  S75  1  0.750592  0.791551  0.389663  1
  S  S76  1  0.834804  0.915884  0.390774  1
  S  S77  1  0.416202  0.041235  0.389570  1
  S  S78  1  0.499885  0.166436  0.389199  1
  S  S79  1  0.583333  0.291516  0.389168  1
  S  S80  1  0.666674  0.416603  0.389133  1
  S  S81  1  0.750078  0.541698  0.389242  1
  S  S82  1  0.833521  0.666730  0.389657  1
  S  S83  1  0.918925  0.791589  0.391529  1
  S  S84  1  0.001177  0.915072  0.391521  1
  S  S85  1  0.583333  0.041305  0.389347  1
  S  S86  1  0.666782  0.166436  0.389199  1
  S  S87  1  0.750055  0.291640  0.389140  1
  S  S88  1  0.833396  0.416921  0.389258  1
  S  S89  1  0.916964  0.542211  0.389709  1
  S  S90  1  0.001071  0.668423  0.391528  1
  S  S91  1  0.750465  0.041235  0.389570  1
  S  S92  1  0.833538  0.166531  0.389291  1
  S  S93  1  0.916715  0.291918  0.389162  1
  S  S94  1  0.000102  0.417365  0.389558  1
  S  S95  1  0.917035  0.041257  0.389737  1
  S  S96  1  0.000060  0.166754  0.389287  1
  S  S97  1  0.083333  0.791718  0.614592  1
  S  S98  1  0.165294  0.916815  0.613274  1
  S  S99  1  0.083333  0.542274  0.611544  1
  S  S100  1  0.167457  0.667682  0.613323  1
  S  S101  1  0.249423  0.790570  0.613291  1
  S  S102  1  0.332849  0.916359  0.611431  1
  S  S103  1  0.083333  0.291950  0.610678  1
  S  S104  1  0.166703  0.416973  0.610961  1
  S  S105  1  0.250135  0.541960  0.611271  1
  S  S106  1  0.333480  0.666580  0.611250  1
  S  S107  1  0.416550  0.791377  0.611151  1
  S  S108  1  0.499927  0.916423  0.610879  1
  S  S109  1  0.083333  0.041912  0.611260  1
  S  S110  1  0.166631  0.166920  0.610810  1
  S  S111  1  0.249991  0.291865  0.610640  1
  S  S112  1  0.333364  0.416794  0.610717  1
  S  S113  1  0.416755  0.541616  0.610839  1
  S  S114  1  0.500054  0.666532  0.610796  1
  S  S115  1  0.583333  0.791444  0.610696  1
  S  S116  1  0.666740  0.916423  0.610880  1
  S  S117  1  0.249687  0.041695  0.611230  1
  S  S118  1  0.333219  0.166678  0.610676  1
  S  S119  1  0.416623  0.291632  0.610611  1
  S  S120  1  0.500008  0.416579  0.610671  1
  S  S121  1  0.583333  0.541564  0.610681  1
  S  S122  1  0.666613  0.666532  0.610796  1
  S  S123  1  0.750117  0.791377  0.611151  1
  S  S124  1  0.833818  0.916359  0.611432  1
  S  S125  1  0.416510  0.041504  0.610890  1
  S  S126  1  0.499960  0.166496  0.610610  1
  S  S127  1  0.583333  0.291511  0.610612  1
  S  S128  1  0.666659  0.416579  0.610671  1
  S  S129  1  0.749912  0.541616  0.610839  1
  S  S130  1  0.833187  0.666580  0.611250  1
  S  S131  1  0.917244  0.790570  0.613291  1
  S  S132  1  0.001373  0.916815  0.613274  1
  S  S133  1  0.583333  0.041450  0.610649  1
  S  S134  1  0.666706  0.166496  0.610610  1
  S  S135  1  0.750044  0.291632  0.610611  1
  S  S136  1  0.833302  0.416794  0.610717  1
  S  S137  1  0.916532  0.541960  0.611271  1
  S  S138  1  -0.000790  0.667682  0.613323  1
  S  S139  1  0.750156  0.041504  0.610890  1
  S  S140  1  0.833447  0.166678  0.610676  1
  S  S141  1  0.916676  0.291865  0.610640  1
  S  S142  1  -0.000036  0.416973  0.610961  1
  S  S143  1  0.916980  0.041695  0.611231  1
  S  S144  1  0.000036  0.166920  0.610810  1
