# 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  0.749878  0.500000  1
  W  W2  1  0.088811  0.878018  0.500000  1
  W  W3  1  -0.000000  0.495907  0.500000  1
  W  W4  1  0.083485  0.619027  0.500000  1
  W  W5  1  0.172274  0.752714  0.500000  1
  W  W6  1  0.253382  0.877028  0.500000  1
  W  W7  1  -0.000000  0.248779  0.500000  1
  W  W8  1  0.083617  0.372821  0.500000  1
  W  W9  1  0.167655  0.497064  0.500000  1
  W  W10  1  0.249762  0.624979  0.500000  1
  W  W11  1  0.336001  0.750727  0.500000  1
  W  W12  1  0.417739  0.876209  0.500000  1
  W  W13  1  -0.000000  -0.000270  0.500000  1
  W  W14  1  0.083566  0.124676  0.500000  1
  W  W15  1  0.167045  0.249179  0.500000  1
  W  W16  1  0.250511  0.373854  0.500000  1
  W  W17  1  0.333458  0.499797  0.500000  1
  W  W18  1  0.416736  0.625105  0.500000  1
  W  W19  1  0.500000  0.750609  0.500000  1
  W  W20  1  0.582262  0.876209  0.500000  1
  W  W21  1  0.168829  0.002033  0.500000  1
  W  W22  1  0.250980  0.125739  0.500000  1
  W  W23  1  0.333804  0.250142  0.500000  1
  W  W24  1  0.416783  0.375144  0.500000  1
  W  W25  1  0.500000  0.500087  0.500000  1
  W  W26  1  0.583264  0.625105  0.500000  1
  W  W27  1  0.663999  0.750727  0.500000  1
  W  W28  1  0.746618  0.877028  0.500000  1
  W  W29  1  0.334713  0.001425  0.500000  1
  W  W30  1  0.417105  0.125943  0.500000  1
  W  W31  1  0.500000  0.250585  0.500000  1
  W  W32  1  0.583217  0.375144  0.500000  1
  W  W33  1  0.666542  0.499797  0.500000  1
  W  W34  1  0.750238  0.624979  0.500000  1
  W  W35  1  0.827726  0.752714  0.500000  1
  W  W36  1  0.911189  0.878018  0.500000  1
  W  W37  1  0.500000  0.001252  0.500000  1
  W  W38  1  0.582895  0.125943  0.500000  1
  W  W39  1  0.666196  0.250142  0.500000  1
  W  W40  1  0.749489  0.373854  0.500000  1
  W  W41  1  0.832345  0.497064  0.500000  1
  W  W42  1  0.916515  0.619027  0.500000  1
  W  W43  1  0.665287  0.001425  0.500000  1
  W  W44  1  0.749020  0.125739  0.500000  1
  W  W45  1  0.832955  0.249179  0.500000  1
  W  W46  1  0.916383  0.372821  0.500000  1
  W  W47  1  0.831171  0.002033  0.500000  1
  W  W48  1  0.916434  0.124676  0.500000  1
  S  S49  1  0.094732  0.797439  0.387584  1
  S  S50  1  0.170707  0.919873  0.388861  1
  S  S51  1  0.084369  0.536566  0.388970  1
  S  S52  1  0.165586  0.667076  0.391374  1
  S  S53  1  0.254958  0.793386  0.388911  1
  S  S54  1  0.335442  0.918367  0.388668  1
  S  S55  1  0.083501  0.290067  0.389041  1
  S  S56  1  0.167176  0.414394  0.388967  1
  S  S57  1  0.250063  0.541273  0.389482  1
  S  S58  1  0.333452  0.666746  0.389473  1
  S  S59  1  0.417995  0.792677  0.388827  1
  S  S60  1  0.500000  0.918048  0.388835  1
  S  S61  1  0.083569  0.041592  0.389345  1
  S  S62  1  0.166983  0.166267  0.389137  1
  S  S63  1  0.250332  0.290942  0.389039  1
  S  S64  1  0.333436  0.416495  0.389257  1
  S  S65  1  0.416686  0.541728  0.389346  1
  S  S66  1  0.500000  0.666865  0.389353  1
  S  S67  1  0.582005  0.792677  0.388827  1
  S  S68  1  0.664558  0.918367  0.388667  1
  S  S69  1  0.251623  0.043099  0.388819  1
  S  S70  1  0.333973  0.167297  0.388931  1
  S  S71  1  0.416818  0.292078  0.389104  1
  S  S72  1  0.500000  0.416873  0.389220  1
  S  S73  1  0.583314  0.541728  0.389346  1
  S  S74  1  0.666547  0.666746  0.389473  1
  S  S75  1  0.745042  0.793386  0.388911  1
  S  S76  1  0.829293  0.919873  0.388861  1
  S  S77  1  0.417306  0.042959  0.388858  1
  S  S78  1  0.500000  0.167581  0.388977  1
  S  S79  1  0.583182  0.292078  0.389104  1
  S  S80  1  0.666564  0.416495  0.389257  1
  S  S81  1  0.749937  0.541273  0.389482  1
  S  S82  1  0.834414  0.667076  0.391374  1
  S  S83  1  0.905268  0.797439  0.387584  1
  S  S84  1  0.000000  0.915675  0.391227  1
  S  S85  1  0.582694  0.042959  0.388858  1
  S  S86  1  0.666027  0.167297  0.388931  1
  S  S87  1  0.749668  0.290942  0.389039  1
  S  S88  1  0.832824  0.414394  0.388967  1
  S  S89  1  0.915631  0.536566  0.388970  1
  S  S90  1  -0.000000  0.654882  0.387667  1
  S  S91  1  0.748377  0.043099  0.388819  1
  S  S92  1  0.833017  0.166267  0.389137  1
  S  S93  1  0.916499  0.290067  0.389041  1
  S  S94  1  0.000000  0.413589  0.388808  1
  S  S95  1  0.916431  0.041592  0.389345  1
  S  S96  1  0.000000  0.165828  0.389178  1
  S  S97  1  0.094732  0.797439  0.612416  1
  S  S98  1  0.170707  0.919873  0.611139  1
  S  S99  1  0.084369  0.536566  0.611030  1
  S  S100  1  0.165586  0.667076  0.608626  1
  S  S101  1  0.254958  0.793386  0.611089  1
  S  S102  1  0.335442  0.918367  0.611333  1
  S  S103  1  0.083501  0.290067  0.610959  1
  S  S104  1  0.167176  0.414394  0.611033  1
  S  S105  1  0.250063  0.541273  0.610518  1
  S  S106  1  0.333452  0.666746  0.610527  1
  S  S107  1  0.417995  0.792677  0.611173  1
  S  S108  1  0.500000  0.918048  0.611165  1
  S  S109  1  0.083569  0.041592  0.610655  1
  S  S110  1  0.166983  0.166267  0.610863  1
  S  S111  1  0.250332  0.290942  0.610961  1
  S  S112  1  0.333436  0.416495  0.610743  1
  S  S113  1  0.416686  0.541728  0.610654  1
  S  S114  1  0.500000  0.666865  0.610647  1
  S  S115  1  0.582005  0.792677  0.611173  1
  S  S116  1  0.664558  0.918367  0.611333  1
  S  S117  1  0.251623  0.043099  0.611181  1
  S  S118  1  0.333973  0.167297  0.611069  1
  S  S119  1  0.416818  0.292078  0.610896  1
  S  S120  1  0.500000  0.416873  0.610780  1
  S  S121  1  0.583314  0.541728  0.610654  1
  S  S122  1  0.666548  0.666746  0.610527  1
  S  S123  1  0.745042  0.793386  0.611089  1
  S  S124  1  0.829293  0.919873  0.611139  1
  S  S125  1  0.417306  0.042959  0.611142  1
  S  S126  1  0.500000  0.167581  0.611023  1
  S  S127  1  0.583182  0.292078  0.610896  1
  S  S128  1  0.666564  0.416495  0.610743  1
  S  S129  1  0.749937  0.541273  0.610518  1
  S  S130  1  0.834414  0.667076  0.608626  1
  S  S131  1  0.905268  0.797439  0.612416  1
  S  S132  1  -0.000000  0.915675  0.608773  1
  S  S133  1  0.582694  0.042959  0.611142  1
  S  S134  1  0.666027  0.167297  0.611069  1
  S  S135  1  0.749668  0.290942  0.610961  1
  S  S136  1  0.832824  0.414394  0.611033  1
  S  S137  1  0.915631  0.536566  0.611030  1
  S  S138  1  -0.000000  0.654882  0.612333  1
  S  S139  1  0.748377  0.043099  0.611181  1
  S  S140  1  0.833017  0.166267  0.610863  1
  S  S141  1  0.916499  0.290067  0.610959  1
  S  S142  1  -0.000000  0.413589  0.611192  1
  S  S143  1  0.916431  0.041592  0.610655  1
  S  S144  1  -0.000000  0.165828  0.610822  1
