# generated using pymatgen
data_TaW47S96
_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   TaW47S96
_chemical_formula_sum   'Ta1 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
  Ta  Ta1  1  0.000000  0.749999  0.500000  1
  W  W2  1  0.084196  0.875031  0.500000  1
  W  W3  1  -0.000000  0.500419  0.500000  1
  W  W4  1  0.082950  0.624345  0.500000  1
  W  W5  1  0.167161  0.750621  0.500000  1
  W  W6  1  0.249667  0.874769  0.500000  1
  W  W7  1  0.000000  0.249980  0.500000  1
  W  W8  1  0.084012  0.374699  0.500000  1
  W  W9  1  0.166623  0.499860  0.500000  1
  W  W10  1  0.250407  0.624816  0.500000  1
  W  W11  1  0.333511  0.750098  0.500000  1
  W  W12  1  0.417281  0.874591  0.500000  1
  W  W13  1  -0.000000  0.000399  0.500000  1
  W  W14  1  0.082636  0.124604  0.500000  1
  W  W15  1  0.166619  0.250734  0.500000  1
  W  W16  1  0.249195  0.374718  0.500000  1
  W  W17  1  0.333286  0.500784  0.500000  1
  W  W18  1  0.416017  0.624747  0.500000  1
  W  W19  1  0.500000  0.750633  0.500000  1
  W  W20  1  0.582719  0.874591  0.500000  1
  W  W21  1  0.166861  0.000051  0.500000  1
  W  W22  1  0.250692  0.124562  0.500000  1
  W  W23  1  0.333306  0.250026  0.500000  1
  W  W24  1  0.417440  0.374704  0.500000  1
  W  W25  1  0.500000  0.500135  0.500000  1
  W  W26  1  0.583983  0.624747  0.500000  1
  W  W27  1  0.666489  0.750098  0.500000  1
  W  W28  1  0.750333  0.874769  0.500000  1
  W  W29  1  0.333319  0.000593  0.500000  1
  W  W30  1  0.415885  0.124542  0.500000  1
  W  W31  1  0.500000  0.250814  0.500001  1
  W  W32  1  0.582560  0.374704  0.500000  1
  W  W33  1  0.666714  0.500784  0.500000  1
  W  W34  1  0.749593  0.624816  0.500000  1
  W  W35  1  0.832839  0.750621  0.500000  1
  W  W36  1  0.915804  0.875031  0.500000  1
  W  W37  1  0.500000  -0.000090  0.500000  1
  W  W38  1  0.584115  0.124542  0.500000  1
  W  W39  1  0.666694  0.250026  0.500000  1
  W  W40  1  0.750805  0.374718  0.500000  1
  W  W41  1  0.833377  0.499860  0.500000  1
  W  W42  1  0.917050  0.624345  0.500000  1
  W  W43  1  0.666681  0.000593  0.500000  1
  W  W44  1  0.749308  0.124562  0.500000  1
  W  W45  1  0.833381  0.250734  0.500000  1
  W  W46  1  0.915988  0.374699  0.500000  1
  W  W47  1  0.833139  0.000051  0.500000  1
  W  W48  1  0.917364  0.124604  0.500000  1
  S  S49  1  0.084681  0.792326  0.388106  1
  S  S50  1  0.166937  0.916926  0.389445  1
  S  S51  1  0.083495  0.541357  0.389409  1
  S  S52  1  0.166622  0.666702  0.390166  1
  S  S53  1  0.250436  0.791688  0.389405  1
  S  S54  1  0.333490  0.916696  0.390032  1
  S  S55  1  0.083187  0.291637  0.389523  1
  S  S56  1  0.166663  0.416748  0.389371  1
  S  S57  1  0.249821  0.541713  0.389519  1
  S  S58  1  0.333252  0.666788  0.389516  1
  S  S59  1  0.416670  0.791581  0.389382  1
  S  S60  1  0.500000  0.916669  0.389556  1
  S  S61  1  0.083403  0.041520  0.389531  1
  S  S62  1  0.166656  0.166660  0.390246  1
  S  S63  1  0.250072  0.291653  0.389555  1
  S  S64  1  0.333330  0.416709  0.390274  1
  S  S65  1  0.416729  0.541702  0.389513  1
  S  S66  1  0.500000  0.666679  0.390133  1
  S  S67  1  0.583330  0.791581  0.389382  1
  S  S68  1  0.666510  0.916696  0.390032  1
  S  S69  1  0.249955  0.041620  0.389390  1
  S  S70  1  0.333301  0.166757  0.389565  1
  S  S71  1  0.416536  0.291641  0.389540  1
  S  S72  1  0.500000  0.416908  0.389490  1
  S  S73  1  0.583271  0.541702  0.389513  1
  S  S74  1  0.666748  0.666788  0.389516  1
  S  S75  1  0.749564  0.791688  0.389405  1
  S  S76  1  0.833063  0.916926  0.389445  1
  S  S77  1  0.416774  0.041514  0.389520  1
  S  S78  1  0.500000  0.166645  0.390339  1
  S  S79  1  0.583464  0.291641  0.389540  1
  S  S80  1  0.666670  0.416709  0.390274  1
  S  S81  1  0.750179  0.541713  0.389518  1
  S  S82  1  0.833378  0.666702  0.390166  1
  S  S83  1  0.915319  0.792326  0.388106  1
  S  S84  1  0.000000  0.916605  0.390174  1
  S  S85  1  0.583226  0.041514  0.389520  1
  S  S86  1  0.666699  0.166757  0.389565  1
  S  S87  1  0.749928  0.291653  0.389555  1
  S  S88  1  0.833337  0.416748  0.389371  1
  S  S89  1  0.916505  0.541357  0.389409  1
  S  S90  1  0.000000  0.665329  0.388107  1
  S  S91  1  0.750045  0.041620  0.389390  1
  S  S92  1  0.833344  0.166660  0.390246  1
  S  S93  1  0.916813  0.291637  0.389523  1
  S  S94  1  0.000000  0.416535  0.390080  1
  S  S95  1  0.916597  0.041520  0.389531  1
  S  S96  1  -0.000000  0.166728  0.389519  1
  S  S97  1  0.084681  0.792326  0.611894  1
  S  S98  1  0.166937  0.916926  0.610555  1
  S  S99  1  0.083495  0.541357  0.610591  1
  S  S100  1  0.166622  0.666702  0.609834  1
  S  S101  1  0.250436  0.791688  0.610595  1
  S  S102  1  0.333490  0.916696  0.609968  1
  S  S103  1  0.083187  0.291637  0.610477  1
  S  S104  1  0.166663  0.416748  0.610629  1
  S  S105  1  0.249821  0.541713  0.610481  1
  S  S106  1  0.333252  0.666788  0.610484  1
  S  S107  1  0.416670  0.791581  0.610618  1
  S  S108  1  0.500000  0.916669  0.610444  1
  S  S109  1  0.083403  0.041520  0.610469  1
  S  S110  1  0.166656  0.166660  0.609754  1
  S  S111  1  0.250072  0.291653  0.610445  1
  S  S112  1  0.333330  0.416709  0.609726  1
  S  S113  1  0.416729  0.541702  0.610487  1
  S  S114  1  0.500000  0.666679  0.609867  1
  S  S115  1  0.583330  0.791581  0.610618  1
  S  S116  1  0.666510  0.916696  0.609968  1
  S  S117  1  0.249955  0.041620  0.610610  1
  S  S118  1  0.333301  0.166757  0.610435  1
  S  S119  1  0.416535  0.291641  0.610460  1
  S  S120  1  0.500000  0.416908  0.610510  1
  S  S121  1  0.583271  0.541702  0.610487  1
  S  S122  1  0.666748  0.666788  0.610484  1
  S  S123  1  0.749564  0.791688  0.610595  1
  S  S124  1  0.833063  0.916926  0.610555  1
  S  S125  1  0.416774  0.041514  0.610480  1
  S  S126  1  0.500000  0.166644  0.609661  1
  S  S127  1  0.583465  0.291641  0.610460  1
  S  S128  1  0.666670  0.416709  0.609726  1
  S  S129  1  0.750179  0.541713  0.610481  1
  S  S130  1  0.833378  0.666702  0.609834  1
  S  S131  1  0.915319  0.792326  0.611894  1
  S  S132  1  0.000000  0.916605  0.609826  1
  S  S133  1  0.583226  0.041514  0.610480  1
  S  S134  1  0.666699  0.166757  0.610435  1
  S  S135  1  0.749928  0.291653  0.610445  1
  S  S136  1  0.833337  0.416748  0.610629  1
  S  S137  1  0.916505  0.541357  0.610591  1
  S  S138  1  -0.000000  0.665329  0.611893  1
  S  S139  1  0.750045  0.041620  0.610610  1
  S  S140  1  0.833344  0.166660  0.609754  1
  S  S141  1  0.916813  0.291637  0.610477  1
  S  S142  1  -0.000000  0.416535  0.609920  1
  S  S143  1  0.916597  0.041520  0.610469  1
  S  S144  1  -0.000000  0.166728  0.610481  1
