# generated using pymatgen
data_IrW48S95
_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   IrW48S95
_chemical_formula_sum   'Ir1 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
  Ir  Ir1  1  0.083333  0.791045  0.377053  1
  W  W2  1  -0.001351  0.750151  0.501924  1
  W  W3  1  0.083333  0.875012  0.501768  1
  W  W4  1  -0.000252  0.499930  0.499835  1
  W  W5  1  0.083333  0.624673  0.500302  1
  W  W6  1  0.168018  0.750151  0.501924  1
  W  W7  1  0.250633  0.875126  0.500976  1
  W  W8  1  -0.000027  0.250120  0.499861  1
  W  W9  1  0.083333  0.375021  0.499916  1
  W  W10  1  0.166919  0.499930  0.499835  1
  W  W11  1  0.250082  0.624846  0.500010  1
  W  W12  1  0.333656  0.749985  0.500242  1
  W  W13  1  0.417017  0.874933  0.500128  1
  W  W14  1  -0.000286  0.000133  0.499973  1
  W  W15  1  0.083333  0.125121  0.499699  1
  W  W16  1  0.166694  0.250120  0.499861  1
  W  W17  1  0.250108  0.375017  0.499908  1
  W  W18  1  0.333460  0.499842  0.499871  1
  W  W19  1  0.416808  0.624838  0.499924  1
  W  W20  1  0.500143  0.749843  0.499861  1
  W  W21  1  0.583333  0.874927  0.499888  1
  W  W22  1  0.166952  0.000133  0.499973  1
  W  W23  1  0.250115  0.125205  0.499774  1
  W  W24  1  0.333398  0.250070  0.499900  1
  W  W25  1  0.416738  0.374961  0.499942  1
  W  W26  1  0.500055  0.499870  0.499957  1
  W  W27  1  0.583333  0.624790  0.499915  1
  W  W28  1  0.666524  0.749843  0.499861  1
  W  W29  1  0.749649  0.874933  0.500128  1
  W  W30  1  0.333527  0.000248  0.500085  1
  W  W31  1  0.416739  0.125133  0.499909  1
  W  W32  1  0.500048  0.250035  0.499943  1
  W  W33  1  0.583333  0.374913  0.499988  1
  W  W34  1  0.666611  0.499870  0.499957  1
  W  W35  1  0.749859  0.624838  0.499924  1
  W  W36  1  0.833010  0.749985  0.500242  1
  W  W37  1  0.916034  0.875126  0.500976  1
  W  W38  1  0.500087  0.000060  0.499954  1
  W  W39  1  0.583333  0.125081  0.499911  1
  W  W40  1  0.666618  0.250035  0.499943  1
  W  W41  1  0.749928  0.374961  0.499942  1
  W  W42  1  0.833207  0.499842  0.499871  1
  W  W43  1  0.916584  0.624846  0.500010  1
  W  W44  1  0.666580  0.000060  0.499954  1
  W  W45  1  0.749928  0.125133  0.499909  1
  W  W46  1  0.833268  0.250070  0.499900  1
  W  W47  1  0.916559  0.375017  0.499908  1
  W  W48  1  0.833140  0.000248  0.500085  1
  W  W49  1  0.916552  0.125205  0.499774  1
  S  S50  1  0.167111  0.915713  0.390405  1
  S  S51  1  0.083333  0.541450  0.389410  1
  S  S52  1  0.166218  0.667264  0.389950  1
  S  S53  1  0.249808  0.792184  0.390064  1
  S  S54  1  0.333745  0.916787  0.389788  1
  S  S55  1  0.083333  0.291752  0.389115  1
  S  S56  1  0.166740  0.416588  0.389140  1
  S  S57  1  0.250164  0.541611  0.389104  1
  S  S58  1  0.333572  0.666607  0.389292  1
  S  S59  1  0.416820  0.791631  0.389255  1
  S  S60  1  0.500099  0.916694  0.389186  1
  S  S61  1  0.083333  0.041662  0.389086  1
  S  S62  1  0.166721  0.166819  0.389035  1
  S  S63  1  0.250083  0.291729  0.389114  1
  S  S64  1  0.333464  0.416571  0.389087  1
  S  S65  1  0.416784  0.541512  0.389136  1
  S  S66  1  0.500077  0.666480  0.389102  1
  S  S67  1  0.583333  0.791572  0.389052  1
  S  S68  1  0.666568  0.916694  0.389186  1
  S  S69  1  0.250221  0.041798  0.389151  1
  S  S70  1  0.333457  0.166806  0.389053  1
  S  S71  1  0.416752  0.291675  0.389140  1
  S  S72  1  0.500066  0.416562  0.389167  1
  S  S73  1  0.583333  0.541479  0.389134  1
  S  S74  1  0.666589  0.666480  0.389102  1
  S  S75  1  0.749847  0.791631  0.389255  1
  S  S76  1  0.832922  0.916787  0.389788  1
  S  S77  1  0.416801  0.041795  0.389206  1
  S  S78  1  0.500039  0.166756  0.389118  1
  S  S79  1  0.583333  0.291656  0.389130  1
  S  S80  1  0.666601  0.416562  0.389167  1
  S  S81  1  0.749883  0.541512  0.389136  1
  S  S82  1  0.833095  0.666607  0.389292  1
  S  S83  1  0.916858  0.792184  0.390064  1
  S  S84  1  -0.000444  0.915713  0.390405  1
  S  S85  1  0.583333  0.041747  0.389152  1
  S  S86  1  0.666628  0.166756  0.389118  1
  S  S87  1  0.749914  0.291675  0.389140  1
  S  S88  1  0.833203  0.416571  0.389087  1
  S  S89  1  0.916503  0.541611  0.389104  1
  S  S90  1  0.000448  0.667264  0.389950  1
  S  S91  1  0.749866  0.041795  0.389206  1
  S  S92  1  0.833210  0.166806  0.389053  1
  S  S93  1  0.916584  0.291729  0.389114  1
  S  S94  1  -0.000074  0.416588  0.389140  1
  S  S95  1  0.916446  0.041798  0.389151  1
  S  S96  1  -0.000055  0.166819  0.389035  1
  S  S97  1  0.083333  0.791653  0.611545  1
  S  S98  1  0.167066  0.917303  0.611345  1
  S  S99  1  0.083333  0.541141  0.610518  1
  S  S100  1  0.166898  0.666105  0.611379  1
  S  S101  1  0.251013  0.791755  0.612364  1
  S  S102  1  0.334189  0.917052  0.611148  1
  S  S103  1  0.083333  0.291707  0.610665  1
  S  S104  1  0.166751  0.416598  0.610669  1
  S  S105  1  0.250255  0.541442  0.610649  1
  S  S106  1  0.333516  0.666472  0.610611  1
  S  S107  1  0.417142  0.791528  0.610772  1
  S  S108  1  0.500263  0.916725  0.610768  1
  S  S109  1  0.083333  0.041807  0.610273  1
  S  S110  1  0.166672  0.166776  0.610512  1
  S  S111  1  0.250058  0.291708  0.610673  1
  S  S112  1  0.333452  0.416582  0.610739  1
  S  S113  1  0.416741  0.541503  0.610712  1
  S  S114  1  0.500095  0.666502  0.610671  1
  S  S115  1  0.583333  0.791544  0.610639  1
  S  S116  1  0.666403  0.916725  0.610768  1
  S  S117  1  0.250151  0.042050  0.610591  1
  S  S118  1  0.333399  0.166800  0.610678  1
  S  S119  1  0.416721  0.291658  0.610738  1
  S  S120  1  0.500042  0.416564  0.610783  1
  S  S121  1  0.583333  0.541508  0.610770  1
  S  S122  1  0.666571  0.666502  0.610671  1
  S  S123  1  0.749524  0.791528  0.610772  1
  S  S124  1  0.832478  0.917052  0.611148  1
  S  S125  1  0.416892  0.041888  0.610772  1
  S  S126  1  0.500046  0.166739  0.610728  1
  S  S127  1  0.583333  0.291630  0.610812  1
  S  S128  1  0.666625  0.416564  0.610783  1
  S  S129  1  0.749925  0.541503  0.610712  1
  S  S130  1  0.833151  0.666472  0.610611  1
  S  S131  1  0.915654  0.791755  0.612364  1
  S  S132  1  -0.000399  0.917303  0.611345  1
  S  S133  1  0.583333  0.041783  0.610714  1
  S  S134  1  0.666621  0.166739  0.610728  1
  S  S135  1  0.749945  0.291658  0.610738  1
  S  S136  1  0.833214  0.416582  0.610739  1
  S  S137  1  0.916412  0.541442  0.610649  1
  S  S138  1  -0.000231  0.666105  0.611379  1
  S  S139  1  0.749775  0.041888  0.610772  1
  S  S140  1  0.833268  0.166800  0.610678  1
  S  S141  1  0.916609  0.291708  0.610673  1
  S  S142  1  -0.000084  0.416598  0.610669  1
  S  S143  1  0.916516  0.042050  0.610591  1
  S  S144  1  -0.000006  0.166776  0.610512  1
