# generated using pymatgen
data_FeW48S95
_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   FeW48S95
_chemical_formula_sum   'Fe1 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
  Fe  Fe1  1  0.083333  0.791700  0.376028  1
  W  W2  1  0.001626  0.750848  0.507592  1
  W  W3  1  0.083333  0.873353  0.507639  1
  W  W4  1  0.000063  0.500580  0.500276  1
  W  W5  1  0.083333  0.626188  0.503690  1
  W  W6  1  0.165041  0.750848  0.507592  1
  W  W7  1  0.248839  0.874439  0.503554  1
  W  W8  1  0.000094  0.249990  0.499164  1
  W  W9  1  0.083333  0.375308  0.499507  1
  W  W10  1  0.166603  0.500581  0.500278  1
  W  W11  1  0.249285  0.625837  0.500823  1
  W  W12  1  0.332235  0.750175  0.500625  1
  W  W13  1  0.416204  0.874722  0.500024  1
  W  W14  1  0.000399  -0.000905  0.501110  1
  W  W15  1  0.083333  0.124521  0.499655  1
  W  W16  1  0.166573  0.249991  0.499165  1
  W  W17  1  0.249862  0.375223  0.499049  1
  W  W18  1  0.333047  0.500528  0.498967  1
  W  W19  1  0.416171  0.625321  0.498959  1
  W  W20  1  0.499600  0.749997  0.498833  1
  W  W21  1  0.583333  0.874764  0.499122  1
  W  W22  1  0.166268  -0.000905  0.501110  1
  W  W23  1  0.249593  0.124593  0.499435  1
  W  W24  1  0.333126  0.249935  0.498805  1
  W  W25  1  0.416436  0.375200  0.498412  1
  W  W26  1  0.499906  0.500190  0.498347  1
  W  W27  1  0.583333  0.625201  0.498455  1
  W  W28  1  0.667067  0.749996  0.498833  1
  W  W29  1  0.750462  0.874722  0.500024  1
  W  W30  1  0.332818  -0.000365  0.500318  1
  W  W31  1  0.416402  0.124845  0.499109  1
  W  W32  1  0.499914  0.249958  0.498447  1
  W  W33  1  0.583333  0.375135  0.498192  1
  W  W34  1  0.666760  0.500190  0.498347  1
  W  W35  1  0.750495  0.625321  0.498958  1
  W  W36  1  0.834432  0.750174  0.500625  1
  W  W37  1  0.917828  0.874439  0.503553  1
  W  W38  1  0.499732  -0.000269  0.499434  1
  W  W39  1  0.583333  0.124809  0.498880  1
  W  W40  1  0.666752  0.249958  0.498447  1
  W  W41  1  0.750231  0.375200  0.498410  1
  W  W42  1  0.833620  0.500528  0.498964  1
  W  W43  1  0.917381  0.625836  0.500822  1
  W  W44  1  0.666935  -0.000269  0.499434  1
  W  W45  1  0.750264  0.124845  0.499109  1
  W  W46  1  0.833541  0.249934  0.498804  1
  W  W47  1  0.916805  0.375225  0.499048  1
  W  W48  1  0.833848  -0.000365  0.500319  1
  W  W49  1  0.917073  0.124593  0.499435  1
  S  S50  1  0.165001  0.913356  0.392465  1
  S  S51  1  0.083333  0.543307  0.390895  1
  S  S52  1  0.164085  0.669587  0.392439  1
  S  S53  1  0.245730  0.792167  0.392320  1
  S  S54  1  0.331696  0.915850  0.390733  1
  S  S55  1  0.083334  0.291857  0.388653  1
  S  S56  1  0.166432  0.417417  0.388967  1
  S  S57  1  0.249176  0.542873  0.389255  1
  S  S58  1  0.332116  0.667274  0.389270  1
  S  S59  1  0.415216  0.791625  0.389029  1
  S  S60  1  0.499419  0.916274  0.388880  1
  S  S61  1  0.083334  0.040551  0.389781  1
  S  S62  1  0.166438  0.166258  0.388750  1
  S  S63  1  0.249702  0.291752  0.388383  1
  S  S64  1  0.332887  0.417093  0.388172  1
  S  S65  1  0.416168  0.542069  0.388084  1
  S  S66  1  0.499539  0.666848  0.388098  1
  S  S67  1  0.583333  0.791586  0.388340  1
  S  S68  1  0.667247  0.916274  0.388880  1
  S  S69  1  0.249129  0.040549  0.389540  1
  S  S70  1  0.332840  0.166235  0.388540  1
  S  S71  1  0.416355  0.291612  0.387945  1
  S  S72  1  0.499811  0.416795  0.387678  1
  S  S73  1  0.583333  0.541879  0.387776  1
  S  S74  1  0.667127  0.666847  0.388098  1
  S  S75  1  0.751451  0.791625  0.389028  1
  S  S76  1  0.834971  0.915850  0.390733  1
  S  S77  1  0.415946  0.041083  0.389009  1
  S  S78  1  0.499757  0.166296  0.388220  1
  S  S79  1  0.583333  0.291550  0.387751  1
  S  S80  1  0.666856  0.416796  0.387677  1
  S  S81  1  0.750499  0.542069  0.388083  1
  S  S82  1  0.834551  0.667274  0.389270  1
  S  S83  1  0.920937  0.792167  0.392320  1
  S  S84  1  0.001666  0.913356  0.392464  1
  S  S85  1  0.583334  0.041184  0.388741  1
  S  S86  1  0.666909  0.166297  0.388220  1
  S  S87  1  0.750312  0.291612  0.387943  1
  S  S88  1  0.833781  0.417093  0.388170  1
  S  S89  1  0.917491  0.542873  0.389254  1
  S  S90  1  0.002582  0.669587  0.392439  1
  S  S91  1  0.750720  0.041083  0.389010  1
  S  S92  1  0.833827  0.166234  0.388539  1
  S  S93  1  0.916966  0.291751  0.388381  1
  S  S94  1  0.000236  0.417415  0.388966  1
  S  S95  1  0.917537  0.040549  0.389540  1
  S  S96  1  0.000228  0.166257  0.388749  1
  S  S97  1  0.083333  0.791624  0.620196  1
  S  S98  1  0.166849  0.917039  0.615442  1
  S  S99  1  0.083333  0.541331  0.611951  1
  S  S100  1  0.167114  0.666313  0.615397  1
  S  S101  1  0.250658  0.791505  0.615278  1
  S  S102  1  0.333765  0.916692  0.611805  1
  S  S103  1  0.083333  0.291689  0.609891  1
  S  S104  1  0.166807  0.416737  0.610259  1
  S  S105  1  0.250257  0.542030  0.610689  1
  S  S106  1  0.333343  0.666763  0.610831  1
  S  S107  1  0.416530  0.791276  0.610474  1
  S  S108  1  0.500067  0.916333  0.610074  1
  S  S109  1  0.083333  0.041519  0.611323  1
  S  S110  1  0.166560  0.166603  0.610042  1
  S  S111  1  0.249994  0.291720  0.609611  1
  S  S112  1  0.333382  0.416910  0.609400  1
  S  S113  1  0.416676  0.541829  0.609354  1
  S  S114  1  0.499951  0.666661  0.609315  1
  S  S115  1  0.583333  0.791331  0.609473  1
  S  S116  1  0.666600  0.916333  0.610074  1
  S  S117  1  0.249613  0.041575  0.610976  1
  S  S118  1  0.333093  0.166623  0.609703  1
  S  S119  1  0.416633  0.291751  0.609100  1
  S  S120  1  0.499990  0.416750  0.608894  1
  S  S121  1  0.583333  0.541766  0.608925  1
  S  S122  1  0.666715  0.666661  0.609314  1
  S  S123  1  0.750137  0.791276  0.610473  1
  S  S124  1  0.832902  0.916692  0.611805  1
  S  S125  1  0.416555  0.041653  0.610210  1
  S  S126  1  0.499939  0.166693  0.609351  1
  S  S127  1  0.583333  0.291720  0.608911  1
  S  S128  1  0.666677  0.416751  0.608893  1
  S  S129  1  0.749990  0.541828  0.609352  1
  S  S130  1  0.833323  0.666763  0.610830  1
  S  S131  1  0.916009  0.791505  0.615278  1
  S  S132  1  -0.000182  0.917039  0.615442  1
  S  S133  1  0.583334  0.041535  0.609720  1
  S  S134  1  0.666728  0.166694  0.609351  1
  S  S135  1  0.750034  0.291751  0.609099  1
  S  S136  1  0.833285  0.416910  0.609398  1
  S  S137  1  0.916409  0.542030  0.610688  1
  S  S138  1  -0.000447  0.666313  0.615396  1
  S  S139  1  0.750111  0.041653  0.610210  1
  S  S140  1  0.833574  0.166623  0.609702  1
  S  S141  1  0.916672  0.291719  0.609609  1
  S  S142  1  -0.000140  0.416736  0.610259  1
  S  S143  1  0.917054  0.041575  0.610976  1
  S  S144  1  0.000107  0.166603  0.610042  1
