# generated using pymatgen
data_TlW48S95
_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   TlW48S95
_chemical_formula_sum   'Tl1 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
  Tl  Tl1  1  0.083334  0.791667  0.276441  1
  W  W2  1  0.003228  0.751673  0.507972  1
  W  W3  1  0.083333  0.871771  0.507961  1
  W  W4  1  0.000131  0.500878  0.500824  1
  W  W5  1  0.083333  0.626900  0.503987  1
  W  W6  1  0.163438  0.751673  0.507972  1
  W  W7  1  0.248234  0.874088  0.503937  1
  W  W8  1  0.000107  0.250051  0.499606  1
  W  W9  1  0.083333  0.375472  0.500035  1
  W  W10  1  0.166535  0.500878  0.500824  1
  W  W11  1  0.249459  0.626007  0.501145  1
  W  W12  1  0.332238  0.749966  0.501072  1
  W  W13  1  0.416007  0.874601  0.500660  1
  W  W14  1  0.000655  -0.000866  0.501145  1
  W  W15  1  0.083333  0.124671  0.499843  1
  W  W16  1  0.166560  0.250051  0.499606  1
  W  W17  1  0.249813  0.375362  0.499804  1
  W  W18  1  0.333003  0.500567  0.499879  1
  W  W19  1  0.416343  0.625253  0.499808  1
  W  W20  1  0.499654  0.749940  0.499671  1
  W  W21  1  0.583333  0.874698  0.499787  1
  W  W22  1  0.166012  -0.000866  0.501145  1
  W  W23  1  0.249598  0.124549  0.499859  1
  W  W24  1  0.333066  0.249914  0.499654  1
  W  W25  1  0.416462  0.375181  0.499725  1
  W  W26  1  0.499881  0.500210  0.499649  1
  W  W27  1  0.583333  0.625157  0.499493  1
  W  W28  1  0.667013  0.749940  0.499671  1
  W  W29  1  0.750659  0.874601  0.500660  1
  W  W30  1  0.332645  -0.000569  0.500778  1
  W  W31  1  0.416358  0.124646  0.499851  1
  W  W32  1  0.499858  0.249859  0.499787  1
  W  W33  1  0.583333  0.375066  0.499803  1
  W  W34  1  0.666785  0.500210  0.499649  1
  W  W35  1  0.750324  0.625253  0.499808  1
  W  W36  1  0.834429  0.749966  0.501072  1
  W  W37  1  0.918433  0.874088  0.503937  1
  W  W38  1  0.499738  -0.000431  0.499998  1
  W  W39  1  0.583333  0.124646  0.499739  1
  W  W40  1  0.666809  0.249859  0.499787  1
  W  W41  1  0.750204  0.375181  0.499725  1
  W  W42  1  0.833664  0.500567  0.499879  1
  W  W43  1  0.917208  0.626007  0.501145  1
  W  W44  1  0.666928  -0.000431  0.499998  1
  W  W45  1  0.750309  0.124646  0.499851  1
  W  W46  1  0.833600  0.249914  0.499654  1
  W  W47  1  0.916853  0.375362  0.499804  1
  W  W48  1  0.834022  -0.000569  0.500778  1
  W  W49  1  0.917068  0.124549  0.499859  1
  S  S50  1  0.164317  0.912944  0.393515  1
  S  S51  1  0.083333  0.543825  0.391400  1
  S  S52  1  0.164111  0.670365  0.393518  1
  S  S53  1  0.245145  0.791771  0.393498  1
  S  S54  1  0.331347  0.915568  0.391302  1
  S  S55  1  0.083333  0.292052  0.389096  1
  S  S56  1  0.166467  0.417635  0.389610  1
  S  S57  1  0.249253  0.542865  0.389863  1
  S  S58  1  0.332440  0.667155  0.389768  1
  S  S59  1  0.415379  0.791589  0.389693  1
  S  S60  1  0.499361  0.916170  0.389492  1
  S  S61  1  0.083333  0.040764  0.389825  1
  S  S62  1  0.166530  0.166411  0.389058  1
  S  S63  1  0.249830  0.291892  0.389048  1
  S  S64  1  0.333061  0.417139  0.389195  1
  S  S65  1  0.416331  0.541983  0.389054  1
  S  S66  1  0.499692  0.666775  0.388868  1
  S  S67  1  0.583333  0.791512  0.388976  1
  S  S68  1  0.667306  0.916170  0.389492  1
  S  S69  1  0.249254  0.040544  0.389873  1
  S  S70  1  0.332961  0.166282  0.389198  1
  S  S71  1  0.416493  0.291662  0.389190  1
  S  S72  1  0.499913  0.416768  0.389158  1
  S  S73  1  0.583333  0.541795  0.388940  1
  S  S74  1  0.666975  0.666775  0.388868  1
  S  S75  1  0.751288  0.791589  0.389693  1
  S  S76  1  0.835319  0.915568  0.391302  1
  S  S77  1  0.415962  0.040971  0.389628  1
  S  S78  1  0.499806  0.166330  0.389251  1
  S  S79  1  0.583333  0.291570  0.389305  1
  S  S80  1  0.666754  0.416768  0.389158  1
  S  S81  1  0.750335  0.541983  0.389054  1
  S  S82  1  0.834227  0.667155  0.389768  1
  S  S83  1  0.921522  0.791771  0.393498  1
  S  S84  1  0.002350  0.912944  0.393515  1
  S  S85  1  0.583333  0.041125  0.389304  1
  S  S86  1  0.666861  0.166330  0.389251  1
  S  S87  1  0.750174  0.291662  0.389190  1
  S  S88  1  0.833606  0.417139  0.389195  1
  S  S89  1  0.917414  0.542865  0.389863  1
  S  S90  1  0.002556  0.670365  0.393518  1
  S  S91  1  0.750705  0.040971  0.389628  1
  S  S92  1  0.833705  0.166282  0.389198  1
  S  S93  1  0.916837  0.291892  0.389048  1
  S  S94  1  0.000200  0.417635  0.389610  1
  S  S95  1  0.917412  0.040544  0.389873  1
  S  S96  1  0.000137  0.166411  0.389058  1
  S  S97  1  0.083333  0.791704  0.621573  1
  S  S98  1  0.165579  0.916881  0.615162  1
  S  S99  1  0.083333  0.541978  0.612390  1
  S  S100  1  0.167449  0.667468  0.615186  1
  S  S101  1  0.249738  0.790715  0.615117  1
  S  S102  1  0.333252  0.916451  0.612272  1
  S  S103  1  0.083333  0.291807  0.610320  1
  S  S104  1  0.166670  0.417005  0.610817  1
  S  S105  1  0.250112  0.542240  0.611281  1
  S  S106  1  0.333396  0.666735  0.611343  1
  S  S107  1  0.416485  0.791268  0.611082  1
  S  S108  1  0.499972  0.916278  0.610714  1
  S  S109  1  0.083333  0.041696  0.611380  1
  S  S110  1  0.166517  0.166648  0.610392  1
  S  S111  1  0.249824  0.291790  0.610258  1
  S  S112  1  0.333172  0.417015  0.610374  1
  S  S113  1  0.416583  0.541916  0.610456  1
  S  S114  1  0.499962  0.666692  0.610337  1
  S  S115  1  0.583333  0.791394  0.610284  1
  S  S116  1  0.666694  0.916278  0.610714  1
  S  S117  1  0.249479  0.041491  0.611232  1
  S  S118  1  0.332989  0.166477  0.610325  1
  S  S119  1  0.416425  0.291662  0.610251  1
  S  S120  1  0.499890  0.416821  0.610319  1
  S  S121  1  0.583333  0.541859  0.610228  1
  S  S122  1  0.666704  0.666692  0.610337  1
  S  S123  1  0.750182  0.791268  0.611082  1
  S  S124  1  0.833415  0.916451  0.612272  1
  S  S125  1  0.416460  0.041381  0.610754  1
  S  S126  1  0.499871  0.166390  0.610300  1
  S  S127  1  0.583333  0.291573  0.610314  1
  S  S128  1  0.666777  0.416821  0.610319  1
  S  S129  1  0.750083  0.541916  0.610456  1
  S  S130  1  0.833270  0.666735  0.611343  1
  S  S131  1  0.916929  0.790715  0.615117  1
  S  S132  1  0.001087  0.916881  0.615162  1
  S  S133  1  0.583333  0.041294  0.610418  1
  S  S134  1  0.666796  0.166390  0.610300  1
  S  S135  1  0.750241  0.291662  0.610251  1
  S  S136  1  0.833495  0.417015  0.610374  1
  S  S137  1  0.916554  0.542240  0.611281  1
  S  S138  1  -0.000783  0.667468  0.615186  1
  S  S139  1  0.750207  0.041380  0.610754  1
  S  S140  1  0.833678  0.166477  0.610325  1
  S  S141  1  0.916843  0.291790  0.610258  1
  S  S142  1  -0.000003  0.417005  0.610817  1
  S  S143  1  0.917188  0.041491  0.611232  1
  S  S144  1  0.000149  0.166648  0.610392  1
