# generated using pymatgen
data_TaW48S95
_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   TaW48S95
_chemical_formula_sum   'Ta1 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
  Ta  Ta1  1  0.062675  0.800520  0.376081  1
  W  W2  1  0.999445  0.750493  0.518986  1
  W  W3  1  0.082500  0.874683  0.517923  1
  W  W4  1  0.000503  0.500074  0.500011  1
  W  W5  1  0.084478  0.624997  0.506093  1
  W  W6  1  0.162573  0.751824  0.508457  1
  W  W7  1  0.250389  0.874206  0.506415  1
  W  W8  1  0.000308  0.249748  0.496854  1
  W  W9  1  0.083641  0.374853  0.497550  1
  W  W10  1  0.167053  0.499912  0.499871  1
  W  W11  1  0.249565  0.625686  0.502222  1
  W  W12  1  0.332254  0.749953  0.502710  1
  W  W13  1  0.416758  0.874751  0.501244  1
  W  W14  1  0.000656  0.998843  0.503568  1
  W  W15  1  0.083492  0.124339  0.499134  1
  W  W16  1  0.166828  0.249621  0.497077  1
  W  W17  1  0.250210  0.374822  0.496869  1
  W  W18  1  0.333276  0.500211  0.497925  1
  W  W19  1  0.416510  0.625119  0.499325  1
  W  W20  1  0.499750  0.749961  0.499990  1
  W  W21  1  0.583377  0.874877  0.499993  1
  W  W22  1  0.166310  0.998727  0.503700  1
  W  W23  1  0.250004  0.124384  0.498355  1
  W  W24  1  0.333433  0.249710  0.495977  1
  W  W25  1  0.416761  0.375013  0.495398  1
  W  W26  1  0.500114  0.500130  0.496399  1
  W  W27  1  0.583512  0.625088  0.498271  1
  W  W28  1  0.666943  0.749978  0.500300  1
  W  W29  1  0.750040  0.874906  0.502440  1
  W  W30  1  0.333435  0.999590  0.500760  1
  W  W31  1  0.416764  0.124759  0.496976  1
  W  W32  1  0.500147  0.249961  0.494803  1
  W  W33  1  0.583557  0.375116  0.494565  1
  W  W34  1  0.667033  0.500225  0.496319  1
  W  W35  1  0.750643  0.625280  0.499673  1
  W  W36  1  0.834682  0.750087  0.504631  1
  W  W37  1  0.915860  0.875481  0.509695  1
  W  W38  1  0.500125  0.999839  0.498724  1
  W  W39  1  0.583501  0.124958  0.496175  1
  W  W40  1  0.666913  0.250081  0.494596  1
  W  W41  1  0.750390  0.375178  0.495055  1
  W  W42  1  0.833931  0.500362  0.497765  1
  W  W43  1  0.917782  0.625946  0.503688  1
  W  W44  1  0.666797  -0.000033  0.498955  1
  W  W45  1  0.750219  0.125041  0.496776  1
  W  W46  1  0.833689  0.249947  0.495569  1
  W  W47  1  0.917058  0.375031  0.496562  1
  W  W48  1  0.833504  0.000034  0.501350  1
  W  W49  1  0.917040  0.124689  0.498049  1
  S  S50  1  0.163941  0.911322  0.398128  1
  S  S51  1  0.083810  0.543469  0.391425  1
  S  S52  1  0.164083  0.670528  0.394548  1
  S  S53  1  0.244802  0.791710  0.394888  1
  S  S54  1  0.331951  0.915374  0.392198  1
  S  S55  1  0.083665  0.291582  0.386371  1
  S  S56  1  0.166715  0.417390  0.387299  1
  S  S57  1  0.249191  0.543324  0.389261  1
  S  S58  1  0.331884  0.667597  0.390652  1
  S  S59  1  0.415032  0.791485  0.390607  1
  S  S60  1  0.499655  0.915905  0.389199  1
  S  S61  1  0.083574  0.039267  0.391272  1
  S  S62  1  0.166530  0.165474  0.387458  1
  S  S63  1  0.249769  0.291452  0.385848  1
  S  S64  1  0.332885  0.417353  0.385960  1
  S  S65  1  0.416109  0.542552  0.387108  1
  S  S66  1  0.499589  0.667167  0.388453  1
  S  S67  1  0.583465  0.791551  0.389404  1
  S  S68  1  0.667480  0.915878  0.389717  1
  S  S69  1  0.248765  0.039403  0.390335  1
  S  S70  1  0.332834  0.165618  0.386344  1
  S  S71  1  0.416339  0.291545  0.384545  1
  S  S72  1  0.499849  0.417224  0.384605  1
  S  S73  1  0.583532  0.542464  0.386205  1
  S  S74  1  0.667549  0.667264  0.388668  1
  S  S75  1  0.752272  0.791545  0.391851  1
  S  S76  1  0.834847  0.915586  0.393827  1
  S  S77  1  0.416065  0.040481  0.388028  1
  S  S78  1  0.499827  0.165939  0.385157  1
  S  S79  1  0.583447  0.291660  0.383741  1
  S  S80  1  0.667182  0.417353  0.384453  1
  S  S81  1  0.751092  0.542846  0.387161  1
  S  S82  1  0.835565  0.667962  0.391822  1
  S  S83  1  0.924336  0.793524  0.396853  1
  S  S84  1  0.002002  0.909460  0.396192  1
  S  S85  1  0.583517  0.040706  0.387141  1
  S  S86  1  0.667057  0.166042  0.384983  1
  S  S87  1  0.750692  0.291720  0.384202  1
  S  S88  1  0.834350  0.417605  0.385675  1
  S  S89  1  0.918270  0.543957  0.389897  1
  S  S90  1  0.004126  0.671680  0.398085  1
  S  S91  1  0.750918  0.040578  0.388241  1
  S  S92  1  0.834158  0.165825  0.385993  1
  S  S93  1  0.917466  0.291671  0.385516  1
  S  S94  1  0.000713  0.417625  0.387235  1
  S  S95  1  0.918126  0.039505  0.390326  1
  S  S96  1  0.000653  0.165604  0.387211  1
  S  S97  1  0.083408  0.791581  0.628088  1
  S  S98  1  0.170845  0.918116  0.620588  1
  S  S99  1  0.084019  0.539564  0.612595  1
  S  S100  1  0.167404  0.666187  0.616202  1
  S  S101  1  0.250372  0.791219  0.616422  1
  S  S102  1  0.335240  0.917226  0.613461  1
  S  S103  1  0.083533  0.291299  0.607806  1
  S  S104  1  0.167279  0.415629  0.608762  1
  S  S105  1  0.250715  0.541027  0.610603  1
  S  S106  1  0.333970  0.666135  0.611947  1
  S  S107  1  0.416981  0.791357  0.611902  1
  S  S108  1  0.500531  0.917069  0.610682  1
  S  S109  1  0.083400  0.042299  0.612726  1
  S  S110  1  0.167000  0.166806  0.608798  1
  S  S111  1  0.250538  0.291322  0.607240  1
  S  S112  1  0.333953  0.416150  0.607297  1
  S  S113  1  0.417198  0.541033  0.608494  1
  S  S114  1  0.500304  0.666188  0.609807  1
  S  S115  1  0.583205  0.791497  0.610715  1
  S  S116  1  0.665842  0.917259  0.611122  1
  S  S117  1  0.250613  0.042294  0.611288  1
  S  S118  1  0.333811  0.166913  0.607677  1
  S  S119  1  0.417153  0.291610  0.605882  1
  S  S120  1  0.500421  0.416263  0.605951  1
  S  S121  1  0.583563  0.541082  0.607581  1
  S  S122  1  0.666528  0.666149  0.610002  1
  S  S123  1  0.749167  0.791162  0.612771  1
  S  S124  1  0.830285  0.918572  0.615652  1
  S  S125  1  0.417404  0.042384  0.609459  1
  S  S126  1  0.500375  0.167210  0.606515  1
  S  S127  1  0.583579  0.291798  0.605105  1
  S  S128  1  0.666793  0.416317  0.605778  1
  S  S129  1  0.749948  0.541022  0.608486  1
  S  S130  1  0.832891  0.666035  0.613244  1
  S  S131  1  0.912373  0.793152  0.622447  1
  S  S132  1  0.996772  0.919247  0.621611  1
  S  S133  1  0.583379  0.042492  0.608584  1
  S  S134  1  0.666642  0.167396  0.606370  1
  S  S135  1  0.749999  0.291791  0.605521  1
  S  S136  1  0.833234  0.416235  0.606958  1
  S  S137  1  0.916423  0.540684  0.610749  1
  S  S138  1  0.000800  0.662269  0.620841  1
  S  S139  1  0.749377  0.042932  0.609624  1
  S  S140  1  0.833247  0.167241  0.607325  1
  S  S141  1  0.916579  0.291527  0.606885  1
  S  S142  1  0.000009  0.415705  0.608678  1
  S  S143  1  0.916796  0.042841  0.611238  1
  S  S144  1  -0.000004  0.166976  0.608614  1
