# generated using pymatgen
data_MnW48S95
_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   MnW48S95
_chemical_formula_sum   'Mn1 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
  Mn  Mn1  1  0.083330  0.819871  0.348454  1
  W  W2  1  0.002862  0.751332  0.507942  1
  W  W3  1  0.083333  0.872854  0.514586  1
  W  W4  1  0.000100  0.500840  0.500691  1
  W  W5  1  0.083333  0.627148  0.504427  1
  W  W6  1  0.163805  0.751331  0.507942  1
  W  W7  1  0.248136  0.873712  0.505296  1
  W  W8  1  0.000064  0.249815  0.499001  1
  W  W9  1  0.083334  0.375206  0.499489  1
  W  W10  1  0.166567  0.500840  0.500691  1
  W  W11  1  0.249339  0.625766  0.501309  1
  W  W12  1  0.331946  0.749916  0.500954  1
  W  W13  1  0.415856  0.874312  0.500627  1
  W  W14  1  0.000569  -0.001063  0.502240  1
  W  W15  1  0.083333  0.124390  0.499940  1
  W  W16  1  0.166603  0.249815  0.499001  1
  W  W17  1  0.249743  0.375160  0.498784  1
  W  W18  1  0.333003  0.500490  0.498947  1
  W  W19  1  0.416160  0.625143  0.498956  1
  W  W20  1  0.499659  0.749694  0.499100  1
  W  W21  1  0.583333  0.874608  0.499419  1
  W  W22  1  0.166097  -0.001064  0.502241  1
  W  W23  1  0.249470  0.124388  0.499424  1
  W  W24  1  0.333032  0.249627  0.498204  1
  W  W25  1  0.416518  0.375076  0.497683  1
  W  W26  1  0.499859  0.500008  0.497732  1
  W  W27  1  0.583333  0.625146  0.498159  1
  W  W28  1  0.667008  0.749694  0.499100  1
  W  W29  1  0.750811  0.874312  0.500627  1
  W  W30  1  0.332452  -0.000725  0.500880  1
  W  W31  1  0.416253  0.124442  0.498603  1
  W  W32  1  0.499796  0.249690  0.497436  1
  W  W33  1  0.583333  0.374833  0.497181  1
  W  W34  1  0.666807  0.500008  0.497732  1
  W  W35  1  0.750506  0.625143  0.498956  1
  W  W36  1  0.834721  0.749916  0.500954  1
  W  W37  1  0.918530  0.873712  0.505296  1
  W  W38  1  0.499706  -0.000702  0.499437  1
  W  W39  1  0.583333  0.124433  0.498112  1
  W  W40  1  0.666871  0.249689  0.497436  1
  W  W41  1  0.750149  0.375076  0.497683  1
  W  W42  1  0.833664  0.500490  0.498947  1
  W  W43  1  0.917328  0.625766  0.501308  1
  W  W44  1  0.666961  -0.000702  0.499437  1
  W  W45  1  0.750414  0.124442  0.498603  1
  W  W46  1  0.833635  0.249627  0.498205  1
  W  W47  1  0.916924  0.375161  0.498784  1
  W  W48  1  0.834215  -0.000725  0.500879  1
  W  W49  1  0.917197  0.124388  0.499424  1
  S  S50  1  0.164226  0.912100  0.394630  1
  S  S51  1  0.083333  0.544021  0.391589  1
  S  S52  1  0.164168  0.670116  0.393694  1
  S  S53  1  0.244854  0.791858  0.393147  1
  S  S54  1  0.330899  0.915184  0.391766  1
  S  S55  1  0.083333  0.291736  0.388571  1
  S  S56  1  0.166312  0.417692  0.389129  1
  S  S57  1  0.248957  0.542996  0.389530  1
  S  S58  1  0.331970  0.667146  0.389578  1
  S  S59  1  0.414987  0.791452  0.389542  1
  S  S60  1  0.499136  0.915753  0.389232  1
  S  S61  1  0.083333  0.040233  0.390558  1
  S  S62  1  0.166305  0.165926  0.388665  1
  S  S63  1  0.249504  0.291627  0.387994  1
  S  S64  1  0.332720  0.417135  0.387874  1
  S  S65  1  0.416008  0.542036  0.387850  1
  S  S66  1  0.499429  0.666788  0.388002  1
  S  S67  1  0.583333  0.791404  0.388606  1
  S  S68  1  0.667531  0.915753  0.389232  1
  S  S69  1  0.248822  0.040065  0.390013  1
  S  S70  1  0.332579  0.165816  0.388059  1
  S  S71  1  0.416145  0.291369  0.387176  1
  S  S72  1  0.499746  0.416683  0.386845  1
  S  S73  1  0.583333  0.541850  0.387302  1
  S  S74  1  0.667238  0.666788  0.388002  1
  S  S75  1  0.751680  0.791452  0.389542  1
  S  S76  1  0.835767  0.915184  0.391766  1
  S  S77  1  0.415554  0.040349  0.389071  1
  S  S78  1  0.499602  0.165767  0.387501  1
  S  S79  1  0.583334  0.291254  0.386738  1
  S  S80  1  0.666920  0.416683  0.386845  1
  S  S81  1  0.750658  0.542036  0.387849  1
  S  S82  1  0.834696  0.667147  0.389577  1
  S  S83  1  0.921812  0.791858  0.393147  1
  S  S84  1  0.002439  0.912100  0.394630  1
  S  S85  1  0.583333  0.040525  0.388504  1
  S  S86  1  0.667065  0.165767  0.387501  1
  S  S87  1  0.750522  0.291369  0.387176  1
  S  S88  1  0.833947  0.417135  0.387874  1
  S  S89  1  0.917710  0.542995  0.389530  1
  S  S90  1  0.002499  0.670116  0.393694  1
  S  S91  1  0.751113  0.040349  0.389070  1
  S  S92  1  0.834088  0.165817  0.388059  1
  S  S93  1  0.917162  0.291627  0.387994  1
  S  S94  1  0.000355  0.417692  0.389129  1
  S  S95  1  0.917844  0.040065  0.390012  1
  S  S96  1  0.000362  0.165926  0.388665  1
  S  S97  1  0.083333  0.790751  0.623372  1
  S  S98  1  0.167523  0.917574  0.618784  1
  S  S99  1  0.083333  0.541811  0.612392  1
  S  S100  1  0.167543  0.667284  0.615857  1
  S  S101  1  0.249786  0.790154  0.616117  1
  S  S102  1  0.333656  0.916312  0.612757  1
  S  S103  1  0.083333  0.291500  0.609727  1
  S  S104  1  0.166827  0.416667  0.610195  1
  S  S105  1  0.250340  0.541936  0.611100  1
  S  S106  1  0.333521  0.666528  0.611206  1
  S  S107  1  0.416383  0.790855  0.610895  1
  S  S108  1  0.500000  0.916070  0.610374  1
  S  S109  1  0.083333  0.041655  0.612385  1
  S  S110  1  0.166624  0.166500  0.610205  1
  S  S111  1  0.250081  0.291559  0.609219  1
  S  S112  1  0.333519  0.416653  0.608956  1
  S  S113  1  0.416882  0.541563  0.609162  1
  S  S114  1  0.500009  0.666322  0.609364  1
  S  S115  1  0.583333  0.791108  0.609728  1
  S  S116  1  0.666666  0.916070  0.610374  1
  S  S117  1  0.249623  0.041683  0.611631  1
  S  S118  1  0.333182  0.166457  0.609309  1
  S  S119  1  0.416677  0.291492  0.608221  1
  S  S120  1  0.500094  0.416463  0.608096  1
  S  S121  1  0.583333  0.541492  0.608328  1
  S  S122  1  0.666658  0.666322  0.609364  1
  S  S123  1  0.750283  0.790855  0.610895  1
  S  S124  1  0.833011  0.916312  0.612757  1
  S  S125  1  0.416511  0.041412  0.610176  1
  S  S126  1  0.499934  0.166436  0.608456  1
  S  S127  1  0.583333  0.291440  0.607793  1
  S  S128  1  0.666573  0.416463  0.608096  1
  S  S129  1  0.749785  0.541563  0.609162  1
  S  S130  1  0.833145  0.666528  0.611206  1
  S  S131  1  0.916881  0.790154  0.616117  1
  S  S132  1  -0.000856  0.917574  0.618784  1
  S  S133  1  0.583333  0.041367  0.609402  1
  S  S134  1  0.666733  0.166436  0.608456  1
  S  S135  1  0.749989  0.291492  0.608221  1
  S  S136  1  0.833148  0.416653  0.608955  1
  S  S137  1  0.916327  0.541936  0.611099  1
  S  S138  1  -0.000876  0.667284  0.615857  1
  S  S139  1  0.750156  0.041412  0.610175  1
  S  S140  1  0.833484  0.166457  0.609308  1
  S  S141  1  0.916586  0.291559  0.609219  1
  S  S142  1  -0.000160  0.416667  0.610195  1
  S  S143  1  0.917044  0.041683  0.611630  1
  S  S144  1  0.000042  0.166500  0.610205  1
