# generated using pymatgen
data_W47CS96
_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   W47CS96
_chemical_formula_sum   'W47 C1 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
  W  W1  1  0.085893  0.875731  0.500003  1
  W  W2  1  -0.000967  0.497601  0.500000  1
  W  W3  1  0.083348  0.624738  0.500005  1
  W  W4  1  0.167158  0.751365  0.500005  1
  W  W5  1  0.252230  0.876111  0.500005  1
  W  W6  1  1.000373  0.249037  0.499996  1
  W  W7  1  0.083451  0.374549  0.500001  1
  W  W8  1  0.164799  0.500032  0.500005  1
  W  W9  1  0.248506  0.626035  0.500007  1
  W  W10  1  0.334857  0.751054  0.500008  1
  W  W11  1  0.417821  0.875892  0.500007  1
  W  W12  1  0.001022  -0.000320  0.499999  1
  W  W13  1  0.084804  0.124668  0.499999  1
  W  W14  1  0.167220  0.249292  0.500002  1
  W  W15  1  0.250200  0.376078  0.500005  1
  W  W16  1  0.332619  0.500349  0.500007  1
  W  W17  1  0.417548  0.625671  0.500009  1
  W  W18  1  0.501556  0.750362  0.500008  1
  W  W19  1  0.584420  0.875717  0.500007  1
  W  W20  1  0.168526  0.000041  0.500002  1
  W  W21  1  0.250132  0.125277  0.500002  1
  W  W22  1  0.333744  0.250567  0.500003  1
  W  W23  1  0.414371  0.376201  0.500003  1
  W  W24  1  0.500167  0.500524  0.500004  1
  W  W25  1  0.584513  0.625588  0.500006  1
  W  W26  1  0.668029  0.750442  0.500007  1
  W  W27  1  0.749249  0.876212  0.500005  1
  W  W28  1  0.334540  0.000249  0.500003  1
  W  W29  1  0.417957  0.126234  0.500001  1
  W  W30  1  0.500394  0.249541  0.499998  1
  W  W31  1  0.585879  0.375496  0.499996  1
  W  W32  1  0.667130  0.499318  0.499998  1
  W  W33  1  0.751708  0.624312  0.500001  1
  W  W34  1  0.842732  0.752647  0.500004  1
  W  W35  1  0.914865  0.878309  0.500002  1
  W  W36  1  0.500494  0.000536  0.500004  1
  W  W37  1  0.582739  0.126171  0.499998  1
  W  W38  1  0.666469  0.249790  0.499993  1
  W  W39  1  0.747517  0.373773  0.499992  1
  W  W40  1  0.833333  0.497496  0.499996  1
  W  W41  1  0.917894  0.614917  0.500000  1
  W  W42  1  0.666317  -0.000024  0.500003  1
  W  W43  1  0.749934  0.125847  0.499995  1
  W  W44  1  0.833250  0.248734  0.499992  1
  W  W45  1  0.918042  0.373520  0.499995  1
  W  W46  1  0.832318  0.001107  0.499999  1
  W  W47  1  0.916239  0.124855  0.499995  1
  C  C48  1  0.949359  0.706650  0.500003  1
  S  S49  1  0.085362  0.793175  0.390068  1
  S  S50  1  0.168880  0.917219  0.388794  1
  S  S51  1  0.081559  0.541832  0.388702  1
  S  S52  1  0.165541  0.668441  0.389587  1
  S  S53  1  0.251302  0.792575  0.389838  1
  S  S54  1  0.334962  0.917373  0.388802  1
  S  S55  1  0.083838  0.290929  0.389541  1
  S  S56  1  0.166338  0.416883  0.389183  1
  S  S57  1  0.248734  0.542332  0.389979  1
  S  S58  1  0.333276  0.667108  0.390030  1
  S  S59  1  0.418230  0.792320  0.389468  1
  S  S60  1  0.501021  0.917291  0.389211  1
  S  S61  1  0.084314  0.041299  0.389412  1
  S  S62  1  0.167288  0.166495  0.388868  1
  S  S63  1  0.250069  0.292110  0.389616  1
  S  S64  1  0.332419  0.417865  0.388331  1
  S  S65  1  0.416549  0.542270  0.389736  1
  S  S66  1  0.501116  0.667112  0.389403  1
  S  S67  1  0.584956  0.792180  0.389360  1
  S  S68  1  0.666643  0.917136  0.388292  1
  S  S69  1  0.251325  0.041891  0.389246  1
  S  S70  1  0.333662  0.167197  0.389511  1
  S  S71  1  0.417095  0.292465  0.389867  1
  S  S72  1  0.500207  0.416524  0.390519  1
  S  S73  1  0.583872  0.541985  0.389624  1
  S  S74  1  0.668846  0.666860  0.389557  1
  S  S75  1  0.753474  0.791395  0.391434  1
  S  S76  1  0.831203  0.918757  0.388722  1
  S  S77  1  0.417363  0.042584  0.389555  1
  S  S78  1  0.500264  0.167272  0.388229  1
  S  S79  1  0.583190  0.291923  0.389338  1
  S  S80  1  0.666939  0.417144  0.387467  1
  S  S81  1  0.750593  0.540905  0.389599  1
  S  S82  1  0.835499  0.665277  0.389106  1
  S  S83  1  0.912094  0.800836  0.381369  1
  S  S84  1  0.001321  0.916370  0.390565  1
  S  S85  1  0.583511  0.042428  0.389475  1
  S  S86  1  0.666490  0.166990  0.388845  1
  S  S87  1  0.749956  0.290488  0.388907  1
  S  S88  1  0.832676  0.413874  0.390101  1
  S  S89  1  0.916352  0.536247  0.385413  1
  S  S90  1  -0.003266  0.676150  0.402869  1
  S  S91  1  0.749114  0.042467  0.389439  1
  S  S92  1  0.833291  0.166234  0.388733  1
  S  S93  1  0.916841  0.290394  0.389472  1
  S  S94  1  0.000584  0.415043  0.388594  1
  S  S95  1  0.917219  0.041506  0.389424  1
  S  S96  1  1.000541  0.165721  0.389657  1
  S  S97  1  0.085360  0.793175  0.609935  1
  S  S98  1  0.168880  0.917220  0.611208  1
  S  S99  1  0.081557  0.541831  0.611298  1
  S  S100  1  0.165540  0.668441  0.610417  1
  S  S101  1  0.251301  0.792576  0.610166  1
  S  S102  1  0.334961  0.917374  0.611199  1
  S  S103  1  0.083835  0.290928  0.610455  1
  S  S104  1  0.166335  0.416882  0.610817  1
  S  S105  1  0.248732  0.542331  0.610025  1
  S  S106  1  0.333275  0.667108  0.609977  1
  S  S107  1  0.418230  0.792321  0.610537  1
  S  S108  1  0.501021  0.917293  0.610791  1
  S  S109  1  0.084312  0.041300  0.610585  1
  S  S110  1  0.167286  0.166494  0.611131  1
  S  S111  1  0.250068  0.292110  0.610388  1
  S  S112  1  0.332420  0.417863  0.611672  1
  S  S113  1  0.416550  0.542269  0.610271  1
  S  S114  1  0.501117  0.667112  0.610604  1
  S  S115  1  0.584957  0.792180  0.610646  1
  S  S116  1  0.666644  0.917138  0.611711  1
  S  S117  1  0.251324  0.041891  0.610754  1
  S  S118  1  0.333663  0.167196  0.610490  1
  S  S119  1  0.417097  0.292464  0.610134  1
  S  S120  1  0.500211  0.416522  0.609479  1
  S  S121  1  0.583875  0.541982  0.610378  1
  S  S122  1  0.668848  0.666859  0.610447  1
  S  S123  1  0.753475  0.791396  0.608572  1
  S  S124  1  0.831204  0.918759  0.611277  1
  S  S125  1  0.417363  0.042585  0.610444  1
  S  S126  1  0.500266  0.167273  0.611767  1
  S  S127  1  0.583193  0.291921  0.610651  1
  S  S128  1  0.666941  0.417142  0.612521  1
  S  S129  1  0.750594  0.540902  0.610395  1
  S  S130  1  0.835499  0.665275  0.610895  1
  S  S131  1  0.912095  0.800837  0.618634  1
  S  S132  1  0.001320  0.916372  0.609434  1
  S  S133  1  0.583511  0.042430  0.610520  1
  S  S134  1  0.666492  0.166992  0.611143  1
  S  S135  1  0.749958  0.290488  0.611075  1
  S  S136  1  0.832674  0.413874  0.609885  1
  S  S137  1  0.916351  0.536244  0.614579  1
  S  S138  1  -0.003269  0.676146  0.597136  1
  S  S139  1  0.749115  0.042472  0.610553  1
  S  S140  1  0.833291  0.166236  0.611254  1
  S  S141  1  0.916838  0.290394  0.610515  1
  S  S142  1  0.000581  0.415042  0.611398  1
  S  S143  1  0.917220  0.041507  0.610566  1
  S  S144  1  1.000537  0.165721  0.610334  1
