# generated using pymatgen
data_TiW47S96
_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   TiW47S96
_chemical_formula_sum   'Ti1 W47 S96'
_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
  Ti  Ti1  1  -0.000000  0.750012  0.500000  1
  W  W2  1  0.084046  0.875391  0.500000  1
  W  W3  1  0.000000  0.499489  0.500000  1
  W  W4  1  0.083356  0.624279  0.500000  1
  W  W5  1  0.167401  0.750376  0.500000  1
  W  W6  1  0.250451  0.875282  0.500000  1
  W  W7  1  0.000000  0.249719  0.500000  1
  W  W8  1  0.083312  0.374630  0.500000  1
  W  W9  1  0.166448  0.499597  0.500000  1
  W  W10  1  0.249765  0.625161  0.500000  1
  W  W11  1  0.333594  0.750444  0.500000  1
  W  W12  1  0.416850  0.875287  0.500000  1
  W  W13  1  0.000000  -0.000271  0.500000  1
  W  W14  1  0.083394  0.124778  0.500000  1
  W  W15  1  0.166674  0.249789  0.500000  1
  W  W16  1  0.249937  0.374829  0.500000  1
  W  W17  1  0.333195  0.500046  0.500000  1
  W  W18  1  0.416609  0.625219  0.500000  1
  W  W19  1  0.500000  0.750321  0.500000  1
  W  W20  1  0.583150  0.875287  0.500000  1
  W  W21  1  0.167151  0.000015  0.500000  1
  W  W22  1  0.250154  0.124960  0.500000  1
  W  W23  1  0.333352  0.249940  0.500000  1
  W  W24  1  0.416628  0.375004  0.500000  1
  W  W25  1  0.500000  0.500104  0.500000  1
  W  W26  1  0.583391  0.625219  0.500000  1
  W  W27  1  0.666406  0.750444  0.500000  1
  W  W28  1  0.749549  0.875282  0.500000  1
  W  W29  1  0.333588  0.000167  0.500000  1
  W  W30  1  0.416736  0.125054  0.500000  1
  W  W31  1  0.500000  0.250005  0.500000  1
  W  W32  1  0.583372  0.375004  0.500000  1
  W  W33  1  0.666805  0.500046  0.500000  1
  W  W34  1  0.750235  0.625161  0.500000  1
  W  W35  1  0.832599  0.750376  0.500000  1
  W  W36  1  0.915954  0.875391  0.500000  1
  W  W37  1  0.500000  0.000173  0.500000  1
  W  W38  1  0.583264  0.125054  0.500000  1
  W  W39  1  0.666648  0.249940  0.500000  1
  W  W40  1  0.750063  0.374829  0.500000  1
  W  W41  1  0.833552  0.499597  0.500000  1
  W  W42  1  0.916644  0.624279  0.500000  1
  W  W43  1  0.666412  0.000167  0.500000  1
  W  W44  1  0.749846  0.124960  0.500000  1
  W  W45  1  0.833326  0.249789  0.500000  1
  W  W46  1  0.916688  0.374630  0.500000  1
  W  W47  1  0.832849  0.000015  0.500000  1
  W  W48  1  0.916606  0.124778  0.500000  1
  S  S49  1  0.083763  0.791894  0.389588  1
  S  S50  1  0.167146  0.916839  0.389088  1
  S  S51  1  0.083252  0.541208  0.389112  1
  S  S52  1  0.166303  0.666865  0.389647  1
  S  S53  1  0.250406  0.791994  0.389093  1
  S  S54  1  0.333590  0.916869  0.389183  1
  S  S55  1  0.083318  0.291406  0.389260  1
  S  S56  1  0.166589  0.416414  0.389239  1
  S  S57  1  0.249758  0.541739  0.389420  1
  S  S58  1  0.333181  0.666896  0.389413  1
  S  S59  1  0.416790  0.791943  0.389200  1
  S  S60  1  0.500000  0.916888  0.389161  1
  S  S61  1  0.083404  0.041405  0.389377  1
  S  S62  1  0.166691  0.166478  0.389296  1
  S  S63  1  0.249972  0.291542  0.389292  1
  S  S64  1  0.333238  0.416688  0.389347  1
  S  S65  1  0.416572  0.541812  0.389405  1
  S  S66  1  0.500000  0.666884  0.389360  1
  S  S67  1  0.583210  0.791943  0.389200  1
  S  S68  1  0.666410  0.916869  0.389183  1
  S  S69  1  0.250232  0.041699  0.389200  1
  S  S70  1  0.333385  0.166645  0.389263  1
  S  S71  1  0.416653  0.291670  0.389306  1
  S  S72  1  0.500000  0.416726  0.389356  1
  S  S73  1  0.583428  0.541812  0.389405  1
  S  S74  1  0.666819  0.666896  0.389413  1
  S  S75  1  0.749594  0.791994  0.389093  1
  S  S76  1  0.832854  0.916839  0.389088  1
  S  S77  1  0.416757  0.041772  0.389197  1
  S  S78  1  0.500000  0.166699  0.389253  1
  S  S79  1  0.583347  0.291670  0.389306  1
  S  S80  1  0.666762  0.416688  0.389347  1
  S  S81  1  0.750242  0.541739  0.389420  1
  S  S82  1  0.833697  0.666865  0.389647  1
  S  S83  1  0.916237  0.791894  0.389588  1
  S  S84  1  0.000000  0.916302  0.389632  1
  S  S85  1  0.583243  0.041772  0.389197  1
  S  S86  1  0.666615  0.166645  0.389263  1
  S  S87  1  0.750028  0.291542  0.389292  1
  S  S88  1  0.833411  0.416414  0.389239  1
  S  S89  1  0.916748  0.541208  0.389112  1
  S  S90  1  0.000000  0.666239  0.389585  1
  S  S91  1  0.749768  0.041699  0.389200  1
  S  S92  1  0.833309  0.166478  0.389296  1
  S  S93  1  0.916682  0.291406  0.389260  1
  S  S94  1  0.000000  0.416308  0.389223  1
  S  S95  1  0.916596  0.041405  0.389377  1
  S  S96  1  -0.000000  0.166393  0.389335  1
  S  S97  1  0.083763  0.791894  0.610412  1
  S  S98  1  0.167146  0.916839  0.610912  1
  S  S99  1  0.083252  0.541208  0.610888  1
  S  S100  1  0.166303  0.666865  0.610353  1
  S  S101  1  0.250406  0.791994  0.610907  1
  S  S102  1  0.333590  0.916869  0.610817  1
  S  S103  1  0.083318  0.291406  0.610740  1
  S  S104  1  0.166589  0.416414  0.610761  1
  S  S105  1  0.249758  0.541739  0.610580  1
  S  S106  1  0.333181  0.666896  0.610587  1
  S  S107  1  0.416790  0.791943  0.610800  1
  S  S108  1  0.500000  0.916888  0.610839  1
  S  S109  1  0.083404  0.041405  0.610623  1
  S  S110  1  0.166691  0.166478  0.610704  1
  S  S111  1  0.249972  0.291542  0.610708  1
  S  S112  1  0.333238  0.416688  0.610653  1
  S  S113  1  0.416572  0.541812  0.610595  1
  S  S114  1  0.500000  0.666884  0.610640  1
  S  S115  1  0.583210  0.791943  0.610800  1
  S  S116  1  0.666410  0.916869  0.610817  1
  S  S117  1  0.250232  0.041699  0.610800  1
  S  S118  1  0.333385  0.166645  0.610737  1
  S  S119  1  0.416653  0.291670  0.610694  1
  S  S120  1  0.500000  0.416726  0.610644  1
  S  S121  1  0.583428  0.541812  0.610595  1
  S  S122  1  0.666819  0.666896  0.610587  1
  S  S123  1  0.749594  0.791994  0.610907  1
  S  S124  1  0.832854  0.916839  0.610912  1
  S  S125  1  0.416757  0.041772  0.610803  1
  S  S126  1  0.500000  0.166699  0.610747  1
  S  S127  1  0.583347  0.291670  0.610694  1
  S  S128  1  0.666762  0.416688  0.610653  1
  S  S129  1  0.750242  0.541739  0.610580  1
  S  S130  1  0.833697  0.666865  0.610353  1
  S  S131  1  0.916237  0.791894  0.610412  1
  S  S132  1  0.000000  0.916302  0.610368  1
  S  S133  1  0.583243  0.041772  0.610803  1
  S  S134  1  0.666615  0.166645  0.610737  1
  S  S135  1  0.750028  0.291542  0.610708  1
  S  S136  1  0.833411  0.416414  0.610761  1
  S  S137  1  0.916748  0.541208  0.610888  1
  S  S138  1  -0.000000  0.666239  0.610415  1
  S  S139  1  0.749768  0.041699  0.610800  1
  S  S140  1  0.833309  0.166478  0.610704  1
  S  S141  1  0.916682  0.291406  0.610740  1
  S  S142  1  0.000000  0.416308  0.610777  1
  S  S143  1  0.916596  0.041405  0.610623  1
  S  S144  1  0.000000  0.166393  0.610665  1
