# generated using pymatgen
data_W48S95I
_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   W48S95I
_chemical_formula_sum   'W48 S95 I1'
_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
  W  W1  1  -0.001213  0.748512  0.491121  1
  W  W2  1  0.083334  0.878362  0.500211  1
  W  W3  1  -0.000089  0.499849  0.499484  1
  W  W4  1  0.083333  0.624864  0.495621  1
  W  W5  1  0.167880  0.748513  0.491120  1
  W  W6  1  0.249291  0.875212  0.497796  1
  W  W7  1  -0.000077  0.250187  0.501827  1
  W  W8  1  0.083333  0.375028  0.500901  1
  W  W9  1  0.166755  0.499849  0.499484  1
  W  W10  1  0.250479  0.624402  0.498165  1
  W  W11  1  0.333877  0.749822  0.498393  1
  W  W12  1  0.416743  0.875143  0.499997  1
  W  W13  1  -0.000361  0.000843  0.500809  1
  W  W14  1  0.083333  0.125509  0.501814  1
  W  W15  1  0.166744  0.250187  0.501827  1
  W  W16  1  0.250096  0.375008  0.501412  1
  W  W17  1  0.333576  0.499762  0.500973  1
  W  W18  1  0.416862  0.624826  0.500608  1
  W  W19  1  0.500116  0.749976  0.500776  1
  W  W20  1  0.583333  0.875111  0.500749  1
  W  W21  1  0.167027  0.000843  0.500809  1
  W  W22  1  0.250131  0.125380  0.501776  1
  W  W23  1  0.333453  0.250130  0.502122  1
  W  W24  1  0.416772  0.374951  0.502165  1
  W  W25  1  0.500084  0.499900  0.501970  1
  W  W26  1  0.583333  0.624933  0.501520  1
  W  W27  1  0.666551  0.749976  0.500776  1
  W  W28  1  0.749923  0.875143  0.499997  1
  W  W29  1  0.333374  0.000253  0.500738  1
  W  W30  1  0.416740  0.125131  0.501785  1
  W  W31  1  0.500048  0.250030  0.502339  1
  W  W32  1  0.583333  0.374959  0.502447  1
  W  W33  1  0.666583  0.499899  0.501970  1
  W  W34  1  0.749804  0.624826  0.500608  1
  W  W35  1  0.832790  0.749821  0.498393  1
  W  W36  1  0.917376  0.875212  0.497796  1
  W  W37  1  0.500007  0.000107  0.501049  1
  W  W38  1  0.583333  0.125086  0.501798  1
  W  W39  1  0.666619  0.250030  0.502339  1
  W  W40  1  0.749894  0.374951  0.502165  1
  W  W41  1  0.833091  0.499762  0.500973  1
  W  W42  1  0.916188  0.624402  0.498166  1
  W  W43  1  0.666659  0.000107  0.501049  1
  W  W44  1  0.749927  0.125131  0.501785  1
  W  W45  1  0.833213  0.250130  0.502122  1
  W  W46  1  0.916571  0.375008  0.501412  1
  W  W47  1  0.833293  0.000253  0.500738  1
  W  W48  1  0.916536  0.125380  0.501775  1
  S  S49  1  0.166669  0.918726  0.388160  1
  S  S50  1  0.083333  0.540274  0.387452  1
  S  S51  1  0.168466  0.663451  0.384332  1
  S  S52  1  0.253374  0.792115  0.385469  1
  S  S53  1  0.333704  0.917350  0.389052  1
  S  S54  1  0.083333  0.291450  0.390803  1
  S  S55  1  0.166904  0.416031  0.389840  1
  S  S56  1  0.250848  0.540417  0.388786  1
  S  S57  1  0.334604  0.666061  0.388259  1
  S  S58  1  0.417830  0.791871  0.389092  1
  S  S59  1  0.500267  0.917029  0.389810  1
  S  S60  1  0.083333  0.042749  0.390586  1
  S  S61  1  0.166739  0.167016  0.391040  1
  S  S62  1  0.250223  0.291560  0.391061  1
  S  S63  1  0.333766  0.416226  0.390764  1
  S  S64  1  0.417210  0.541191  0.390481  1
  S  S65  1  0.500406  0.666459  0.390293  1
  S  S66  1  0.583333  0.791705  0.390109  1
  S  S67  1  0.666400  0.917029  0.389809  1
  S  S68  1  0.250325  0.042573  0.390269  1
  S  S69  1  0.333510  0.167010  0.391146  1
  S  S70  1  0.416868  0.291663  0.391460  1
  S  S71  1  0.500175  0.416468  0.391466  1
  S  S72  1  0.583333  0.541412  0.391113  1
  S  S73  1  0.666261  0.666459  0.390293  1
  S  S74  1  0.748837  0.791871  0.389093  1
  S  S75  1  0.832963  0.917349  0.389052  1
  S  S76  1  0.416824  0.042128  0.390450  1
  S  S77  1  0.500056  0.166933  0.391205  1
  S  S78  1  0.583333  0.291704  0.391632  1
  S  S79  1  0.666492  0.416468  0.391466  1
  S  S80  1  0.749457  0.541191  0.390481  1
  S  S81  1  0.832063  0.666061  0.388259  1
  S  S82  1  0.913292  0.792115  0.385469  1
  S  S83  1  -0.000003  0.918727  0.388159  1
  S  S84  1  0.583333  0.042024  0.390546  1
  S  S85  1  0.666611  0.166933  0.391205  1
  S  S86  1  0.749798  0.291663  0.391460  1
  S  S87  1  0.832900  0.416226  0.390764  1
  S  S88  1  0.915818  0.540417  0.388787  1
  S  S89  1  -0.001799  0.663451  0.384332  1
  S  S90  1  0.749843  0.042128  0.390450  1
  S  S91  1  0.833157  0.167010  0.391146  1
  S  S92  1  0.916444  0.291560  0.391061  1
  S  S93  1  -0.000237  0.416031  0.389840  1
  S  S94  1  0.916342  0.042573  0.390269  1
  S  S95  1  -0.000072  0.167016  0.391040  1
  S  S96  1  0.083333  0.790844  0.598640  1
  S  S97  1  0.167000  0.916948  0.610618  1
  S  S98  1  0.083333  0.542753  0.608924  1
  S  S99  1  0.166325  0.667901  0.605895  1
  S  S100  1  0.248192  0.790790  0.606275  1
  S  S101  1  0.332381  0.916036  0.609981  1
  S  S102  1  0.083333  0.292058  0.612282  1
  S  S103  1  0.166503  0.417183  0.611367  1
  S  S104  1  0.249660  0.541988  0.610441  1
  S  S105  1  0.332722  0.666869  0.609903  1
  S  S106  1  0.416022  0.791674  0.610557  1
  S  S107  1  0.499767  0.916563  0.611395  1
  S  S108  1  0.083332  0.041852  0.611966  1
  S  S109  1  0.166733  0.166923  0.612692  1
  S  S110  1  0.249981  0.291938  0.612608  1
  S  S111  1  0.333184  0.416846  0.612386  1
  S  S112  1  0.416444  0.541832  0.612050  1
  S  S113  1  0.499758  0.666765  0.611828  1
  S  S114  1  0.583333  0.791760  0.611597  1
  S  S115  1  0.666900  0.916563  0.611395  1
  S  S116  1  0.250276  0.041805  0.612059  1
  S  S117  1  0.333455  0.166733  0.612740  1
  S  S118  1  0.416677  0.291706  0.613073  1
  S  S119  1  0.499947  0.416735  0.613057  1
  S  S120  1  0.583334  0.541798  0.612672  1
  S  S121  1  0.666909  0.666765  0.611828  1
  S  S122  1  0.750645  0.791674  0.610557  1
  S  S123  1  0.834285  0.916036  0.609981  1
  S  S124  1  0.416598  0.041450  0.611971  1
  S  S125  1  0.500032  0.166523  0.612786  1
  S  S126  1  0.583333  0.291629  0.613223  1
  S  S127  1  0.666719  0.416735  0.613057  1
  S  S128  1  0.750223  0.541832  0.612050  1
  S  S129  1  0.833945  0.666868  0.609903  1
  S  S130  1  0.918475  0.790790  0.606275  1
  S  S131  1  -0.000334  0.916948  0.610620  1
  S  S132  1  0.583333  0.041484  0.612028  1
  S  S133  1  0.666634  0.166523  0.612786  1
  S  S134  1  0.749989  0.291706  0.613072  1
  S  S135  1  0.833483  0.416846  0.612386  1
  S  S136  1  0.917006  0.541988  0.610441  1
  S  S137  1  0.000341  0.667901  0.605895  1
  S  S138  1  0.750069  0.041450  0.611971  1
  S  S139  1  0.833212  0.166733  0.612740  1
  S  S140  1  0.916685  0.291938  0.612608  1
  S  S141  1  0.000163  0.417183  0.611366  1
  S  S142  1  0.916390  0.041805  0.612059  1
  S  S143  1  -0.000067  0.166923  0.612692  1
  I  I144  1  0.083334  0.786869  0.338526  1
