# generated using pymatgen
data_CaW47S96
_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   CaW47S96
_chemical_formula_sum   'Ca1 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
  Ca  Ca1  1  0.000000  0.749888  0.500000  1
  W  W2  1  0.089729  0.878439  0.500000  1
  W  W3  1  -0.000000  0.496154  0.500000  1
  W  W4  1  0.083426  0.618225  0.500000  1
  W  W5  1  0.173075  0.753199  0.500000  1
  W  W6  1  0.253290  0.876943  0.500000  1
  W  W7  1  0.000000  0.249244  0.500000  1
  W  W8  1  0.083711  0.373163  0.500000  1
  W  W9  1  0.168049  0.497314  0.500000  1
  W  W10  1  0.249896  0.624823  0.500000  1
  W  W11  1  0.335952  0.750185  0.500000  1
  W  W12  1  0.417742  0.875888  0.500000  1
  W  W13  1  -0.000000  0.000043  0.500000  1
  W  W14  1  0.083596  0.125046  0.500000  1
  W  W15  1  0.167038  0.249476  0.500000  1
  W  W16  1  0.250704  0.373951  0.500000  1
  W  W17  1  0.333550  0.499595  0.500000  1
  W  W18  1  0.416850  0.624797  0.500000  1
  W  W19  1  0.500000  0.750082  0.500000  1
  W  W20  1  0.582258  0.875888  0.500000  1
  W  W21  1  0.168428  0.002339  0.500000  1
  W  W22  1  0.250870  0.125937  0.500000  1
  W  W23  1  0.333824  0.250163  0.500000  1
  W  W24  1  0.416842  0.375014  0.500000  1
  W  W25  1  0.500000  0.499790  0.500000  1
  W  W26  1  0.583150  0.624797  0.500000  1
  W  W27  1  0.664048  0.750185  0.500000  1
  W  W28  1  0.746710  0.876943  0.500000  1
  W  W29  1  0.334605  0.001354  0.500000  1
  W  W30  1  0.417057  0.125837  0.500000  1
  W  W31  1  0.500000  0.250487  0.500000  1
  W  W32  1  0.583158  0.375014  0.500000  1
  W  W33  1  0.666450  0.499595  0.500000  1
  W  W34  1  0.750104  0.624823  0.500000  1
  W  W35  1  0.826925  0.753199  0.500000  1
  W  W36  1  0.910271  0.878439  0.500000  1
  W  W37  1  0.500000  0.001019  0.500000  1
  W  W38  1  0.582943  0.125837  0.500000  1
  W  W39  1  0.666176  0.250163  0.500000  1
  W  W40  1  0.749296  0.373951  0.500000  1
  W  W41  1  0.831951  0.497314  0.500000  1
  W  W42  1  0.916574  0.618225  0.500000  1
  W  W43  1  0.665395  0.001354  0.500000  1
  W  W44  1  0.749130  0.125937  0.500000  1
  W  W45  1  0.832962  0.249476  0.500000  1
  W  W46  1  0.916289  0.373163  0.500000  1
  W  W47  1  0.831572  0.002339  0.500000  1
  W  W48  1  0.916404  0.125046  0.500000  1
  S  S49  1  0.095153  0.797721  0.387304  1
  S  S50  1  0.171004  0.920310  0.388599  1
  S  S51  1  0.084603  0.536264  0.388680  1
  S  S52  1  0.165398  0.667168  0.391461  1
  S  S53  1  0.255437  0.793367  0.388647  1
  S  S54  1  0.335473  0.918261  0.388703  1
  S  S55  1  0.083542  0.290417  0.388978  1
  S  S56  1  0.167413  0.414528  0.388933  1
  S  S57  1  0.250368  0.541220  0.389283  1
  S  S58  1  0.333574  0.666367  0.389314  1
  S  S59  1  0.418064  0.792289  0.388859  1
  S  S60  1  0.500000  0.917789  0.388825  1
  S  S61  1  0.083412  0.041989  0.389191  1
  S  S62  1  0.166991  0.166591  0.389042  1
  S  S63  1  0.250429  0.291062  0.388986  1
  S  S64  1  0.333614  0.416354  0.389100  1
  S  S65  1  0.416783  0.541416  0.389253  1
  S  S66  1  0.500000  0.666474  0.389139  1
  S  S67  1  0.581936  0.792289  0.388859  1
  S  S68  1  0.664527  0.918261  0.388703  1
  S  S69  1  0.251538  0.043283  0.388845  1
  S  S70  1  0.333969  0.167314  0.388897  1
  S  S71  1  0.416859  0.291953  0.389020  1
  S  S72  1  0.500000  0.416644  0.389082  1
  S  S73  1  0.583217  0.541416  0.389253  1
  S  S74  1  0.666426  0.666367  0.389313  1
  S  S75  1  0.744563  0.793367  0.388647  1
  S  S76  1  0.828996  0.920310  0.388599  1
  S  S77  1  0.417286  0.042827  0.388860  1
  S  S78  1  0.500000  0.167462  0.388969  1
  S  S79  1  0.583141  0.291953  0.389020  1
  S  S80  1  0.666386  0.416354  0.389100  1
  S  S81  1  0.749632  0.541220  0.389283  1
  S  S82  1  0.834602  0.667168  0.391461  1
  S  S83  1  0.904847  0.797721  0.387304  1
  S  S84  1  0.000000  0.915597  0.391366  1
  S  S85  1  0.582714  0.042827  0.388860  1
  S  S86  1  0.666031  0.167314  0.388897  1
  S  S87  1  0.749571  0.291062  0.388986  1
  S  S88  1  0.832587  0.414528  0.388933  1
  S  S89  1  0.915397  0.536264  0.388680  1
  S  S90  1  0.000000  0.654515  0.387372  1
  S  S91  1  0.748462  0.043283  0.388845  1
  S  S92  1  0.833009  0.166591  0.389042  1
  S  S93  1  0.916458  0.290417  0.388979  1
  S  S94  1  -0.000000  0.413802  0.388798  1
  S  S95  1  0.916588  0.041989  0.389191  1
  S  S96  1  0.000000  0.166289  0.389166  1
  S  S97  1  0.095153  0.797721  0.612696  1
  S  S98  1  0.171004  0.920310  0.611402  1
  S  S99  1  0.084603  0.536264  0.611319  1
  S  S100  1  0.165398  0.667168  0.608538  1
  S  S101  1  0.255437  0.793367  0.611353  1
  S  S102  1  0.335473  0.918261  0.611297  1
  S  S103  1  0.083542  0.290417  0.611021  1
  S  S104  1  0.167413  0.414528  0.611067  1
  S  S105  1  0.250368  0.541220  0.610717  1
  S  S106  1  0.333574  0.666367  0.610686  1
  S  S107  1  0.418064  0.792289  0.611141  1
  S  S108  1  0.500000  0.917789  0.611175  1
  S  S109  1  0.083412  0.041989  0.610809  1
  S  S110  1  0.166991  0.166591  0.610958  1
  S  S111  1  0.250429  0.291062  0.611014  1
  S  S112  1  0.333614  0.416354  0.610900  1
  S  S113  1  0.416783  0.541416  0.610747  1
  S  S114  1  0.500000  0.666474  0.610861  1
  S  S115  1  0.581936  0.792289  0.611141  1
  S  S116  1  0.664527  0.918261  0.611297  1
  S  S117  1  0.251538  0.043283  0.611155  1
  S  S118  1  0.333969  0.167314  0.611102  1
  S  S119  1  0.416859  0.291953  0.610980  1
  S  S120  1  0.500000  0.416644  0.610918  1
  S  S121  1  0.583217  0.541416  0.610747  1
  S  S122  1  0.666426  0.666367  0.610686  1
  S  S123  1  0.744563  0.793367  0.611353  1
  S  S124  1  0.828996  0.920310  0.611401  1
  S  S125  1  0.417286  0.042827  0.611140  1
  S  S126  1  0.500000  0.167462  0.611031  1
  S  S127  1  0.583141  0.291953  0.610980  1
  S  S128  1  0.666386  0.416354  0.610900  1
  S  S129  1  0.749632  0.541220  0.610717  1
  S  S130  1  0.834602  0.667168  0.608538  1
  S  S131  1  0.904847  0.797721  0.612696  1
  S  S132  1  -0.000000  0.915597  0.608634  1
  S  S133  1  0.582714  0.042827  0.611140  1
  S  S134  1  0.666031  0.167314  0.611102  1
  S  S135  1  0.749571  0.291062  0.611014  1
  S  S136  1  0.832587  0.414528  0.611067  1
  S  S137  1  0.915397  0.536264  0.611319  1
  S  S138  1  -0.000000  0.654515  0.612628  1
  S  S139  1  0.748462  0.043283  0.611155  1
  S  S140  1  0.833009  0.166591  0.610958  1
  S  S141  1  0.916458  0.290417  0.611021  1
  S  S142  1  0.000000  0.413802  0.611202  1
  S  S143  1  0.916588  0.041989  0.610809  1
  S  S144  1  -0.000000  0.166289  0.610834  1
