# 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  0.794357  0.375258  1
  W  W2  1  -0.001379  0.750045  0.501449  1
  W  W3  1  0.083333  0.874301  0.502144  1
  W  W4  1  -0.000012  0.500246  0.499735  1
  W  W5  1  0.083333  0.625788  0.500156  1
  W  W6  1  0.168046  0.750045  0.501449  1
  W  W7  1  0.250770  0.874628  0.501025  1
  W  W8  1  0.000034  0.249954  0.499756  1
  W  W9  1  0.083333  0.375118  0.499781  1
  W  W10  1  0.166679  0.500246  0.499735  1
  W  W11  1  0.250072  0.625096  0.500134  1
  W  W12  1  0.333825  0.749956  0.500537  1
  W  W13  1  0.417065  0.874937  0.500249  1
  W  W14  1  -0.000290  -0.000273  0.499935  1
  W  W15  1  0.083333  0.124737  0.499574  1
  W  W16  1  0.166633  0.249954  0.499756  1
  W  W17  1  0.249923  0.375068  0.499825  1
  W  W18  1  0.333275  0.500049  0.499849  1
  W  W19  1  0.416802  0.624897  0.500074  1
  W  W20  1  0.500133  0.749943  0.500036  1
  W  W21  1  0.583333  0.875023  0.499948  1
  W  W22  1  0.166957  -0.000273  0.499935  1
  W  W23  1  0.250011  0.124929  0.499670  1
  W  W24  1  0.333276  0.250014  0.499862  1
  W  W25  1  0.416619  0.375001  0.499929  1
  W  W26  1  0.499993  0.499932  0.499972  1
  W  W27  1  0.583333  0.624916  0.499983  1
  W  W28  1  0.666533  0.749943  0.500036  1
  W  W29  1  0.749602  0.874938  0.500249  1
  W  W30  1  0.333515  0.000001  0.500070  1
  W  W31  1  0.416686  0.125039  0.499890  1
  W  W32  1  0.499974  0.250015  0.499951  1
  W  W33  1  0.583333  0.374978  0.499989  1
  W  W34  1  0.666673  0.499931  0.499972  1
  W  W35  1  0.749864  0.624897  0.500074  1
  W  W36  1  0.832842  0.749956  0.500538  1
  W  W37  1  0.915896  0.874628  0.501025  1
  W  W38  1  0.500062  0.000049  0.499955  1
  W  W39  1  0.583333  0.125058  0.499905  1
  W  W40  1  0.666693  0.250015  0.499951  1
  W  W41  1  0.750048  0.375001  0.499929  1
  W  W42  1  0.833391  0.500049  0.499849  1
  W  W43  1  0.916595  0.625096  0.500135  1
  W  W44  1  0.666604  0.000049  0.499955  1
  W  W45  1  0.749981  0.125039  0.499890  1
  W  W46  1  0.833391  0.250014  0.499862  1
  W  W47  1  0.916744  0.375068  0.499825  1
  W  W48  1  0.833152  0.000001  0.500070  1
  W  W49  1  0.916655  0.124929  0.499670  1
  S  S50  1  0.167153  0.914890  0.390616  1
  S  S51  1  0.083333  0.542263  0.389256  1
  S  S52  1  0.166397  0.667943  0.389590  1
  S  S53  1  0.249670  0.791599  0.390055  1
  S  S54  1  0.333694  0.916489  0.389762  1
  S  S55  1  0.083333  0.291721  0.389087  1
  S  S56  1  0.166633  0.416839  0.389059  1
  S  S57  1  0.249985  0.541942  0.389064  1
  S  S58  1  0.333548  0.666675  0.389499  1
  S  S59  1  0.416809  0.791611  0.389403  1
  S  S60  1  0.500082  0.916696  0.389206  1
  S  S61  1  0.083333  0.041109  0.389016  1
  S  S62  1  0.166642  0.166565  0.388958  1
  S  S63  1  0.249959  0.291702  0.389105  1
  S  S64  1  0.333299  0.416704  0.389142  1
  S  S65  1  0.416701  0.541636  0.389197  1
  S  S66  1  0.500045  0.666591  0.389238  1
  S  S67  1  0.583333  0.791647  0.389185  1
  S  S68  1  0.666585  0.916696  0.389206  1
  S  S69  1  0.250133  0.041424  0.389076  1
  S  S70  1  0.333355  0.166675  0.389081  1
  S  S71  1  0.416638  0.291681  0.389176  1
  S  S72  1  0.499994  0.416625  0.389214  1
  S  S73  1  0.583333  0.541590  0.389231  1
  S  S74  1  0.666621  0.666591  0.389238  1
  S  S75  1  0.749857  0.791611  0.389404  1
  S  S76  1  0.832973  0.916489  0.389762  1
  S  S77  1  0.416725  0.041676  0.389200  1
  S  S78  1  0.499998  0.166712  0.389148  1
  S  S79  1  0.583333  0.291670  0.389217  1
  S  S80  1  0.666673  0.416625  0.389215  1
  S  S81  1  0.749965  0.541636  0.389198  1
  S  S82  1  0.833118  0.666675  0.389499  1
  S  S83  1  0.916997  0.791599  0.390055  1
  S  S84  1  -0.000487  0.914890  0.390616  1
  S  S85  1  0.583333  0.041715  0.389169  1
  S  S86  1  0.666669  0.166712  0.389148  1
  S  S87  1  0.750028  0.291681  0.389176  1
  S  S88  1  0.833367  0.416704  0.389143  1
  S  S89  1  0.916681  0.541942  0.389064  1
  S  S90  1  0.000269  0.667943  0.389590  1
  S  S91  1  0.749942  0.041676  0.389200  1
  S  S92  1  0.833312  0.166675  0.389081  1
  S  S93  1  0.916708  0.291702  0.389105  1
  S  S94  1  0.000034  0.416839  0.389059  1
  S  S95  1  0.916533  0.041424  0.389076  1
  S  S96  1  0.000024  0.166565  0.388958  1
  S  S97  1  0.083333  0.791027  0.611294  1
  S  S98  1  0.167283  0.916957  0.611602  1
  S  S99  1  0.083333  0.542038  0.610313  1
  S  S100  1  0.167021  0.666688  0.612015  1
  S  S101  1  0.250903  0.791383  0.612580  1
  S  S102  1  0.334126  0.916830  0.611241  1
  S  S103  1  0.083333  0.291695  0.610476  1
  S  S104  1  0.166614  0.416857  0.610491  1
  S  S105  1  0.249976  0.541697  0.610641  1
  S  S106  1  0.333536  0.666468  0.610929  1
  S  S107  1  0.417177  0.791630  0.611100  1
  S  S108  1  0.500268  0.916774  0.610838  1
  S  S109  1  0.083333  0.041352  0.610270  1
  S  S110  1  0.166569  0.166514  0.610346  1
  S  S111  1  0.249898  0.291685  0.610556  1
  S  S112  1  0.333248  0.416699  0.610599  1
  S  S113  1  0.416645  0.541545  0.610721  1
  S  S114  1  0.500102  0.666573  0.610785  1
  S  S115  1  0.583333  0.791673  0.610760  1
  S  S116  1  0.666399  0.916774  0.610838  1
  S  S117  1  0.250038  0.041731  0.610497  1
  S  S118  1  0.333243  0.166654  0.610539  1
  S  S119  1  0.416591  0.291661  0.610657  1
  S  S120  1  0.499964  0.416610  0.610713  1
  S  S121  1  0.583333  0.541581  0.610716  1
  S  S122  1  0.666565  0.666573  0.610785  1
  S  S123  1  0.749489  0.791631  0.611101  1
  S  S124  1  0.832541  0.916830  0.611241  1
  S  S125  1  0.416772  0.041778  0.610722  1
  S  S126  1  0.499992  0.166697  0.610669  1
  S  S127  1  0.583333  0.291645  0.610698  1
  S  S128  1  0.666702  0.416610  0.610713  1
  S  S129  1  0.750021  0.541545  0.610721  1
  S  S130  1  0.833131  0.666468  0.610930  1
  S  S131  1  0.915764  0.791383  0.612580  1
  S  S132  1  -0.000616  0.916957  0.611602  1
  S  S133  1  0.583333  0.041764  0.610689  1
  S  S134  1  0.666674  0.166697  0.610669  1
  S  S135  1  0.750076  0.291661  0.610657  1
  S  S136  1  0.833419  0.416699  0.610599  1
  S  S137  1  0.916690  0.541697  0.610641  1
  S  S138  1  -0.000355  0.666688  0.612015  1
  S  S139  1  0.749894  0.041778  0.610722  1
  S  S140  1  0.833424  0.166654  0.610539  1
  S  S141  1  0.916768  0.291685  0.610556  1
  S  S142  1  0.000052  0.416857  0.610491  1
  S  S143  1  0.916629  0.041731  0.610497  1
  S  S144  1  0.000097  0.166514  0.610346  1
