# 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  0.749153  0.500000  1
  W  W2  1  0.087546  0.878356  0.500000  1
  W  W3  1  0.000000  0.495851  0.500000  1
  W  W4  1  0.083463  0.617839  0.500000  1
  W  W5  1  0.172362  0.753832  0.500000  1
  W  W6  1  0.253299  0.876943  0.500000  1
  W  W7  1  0.000000  0.249005  0.500000  1
  W  W8  1  0.083723  0.372929  0.500000  1
  W  W9  1  0.167908  0.497129  0.500000  1
  W  W10  1  0.249771  0.625122  0.500000  1
  W  W11  1  0.335953  0.750450  0.500000  1
  W  W12  1  0.417683  0.876154  0.500000  1
  W  W13  1  0.000000  0.000278  0.500000  1
  W  W14  1  0.083600  0.124979  0.500000  1
  W  W15  1  0.167116  0.249347  0.500000  1
  W  W16  1  0.250675  0.373894  0.500000  1
  W  W17  1  0.333476  0.499685  0.500000  1
  W  W18  1  0.416702  0.624958  0.500000  1
  W  W19  1  0.500000  0.750386  0.500000  1
  W  W20  1  0.582317  0.876154  0.500000  1
  W  W21  1  0.168681  0.002198  0.500000  1
  W  W22  1  0.250961  0.125765  0.500000  1
  W  W23  1  0.333825  0.250144  0.500000  1
  W  W24  1  0.416811  0.375082  0.500000  1
  W  W25  1  0.500000  0.499950  0.500000  1
  W  W26  1  0.583298  0.624958  0.500000  1
  W  W27  1  0.664047  0.750450  0.500000  1
  W  W28  1  0.746700  0.876943  0.500000  1
  W  W29  1  0.334603  0.001427  0.500000  1
  W  W30  1  0.417100  0.125945  0.500000  1
  W  W31  1  0.500000  0.250572  0.500000  1
  W  W32  1  0.583189  0.375082  0.500000  1
  W  W33  1  0.666524  0.499685  0.500000  1
  W  W34  1  0.750230  0.625122  0.500000  1
  W  W35  1  0.827638  0.753832  0.500000  1
  W  W36  1  0.912454  0.878356  0.500000  1
  W  W37  1  0.500000  0.001189  0.500000  1
  W  W38  1  0.582900  0.125945  0.500000  1
  W  W39  1  0.666175  0.250144  0.500000  1
  W  W40  1  0.749325  0.373894  0.500000  1
  W  W41  1  0.832092  0.497129  0.500000  1
  W  W42  1  0.916537  0.617839  0.500000  1
  W  W43  1  0.665397  0.001428  0.500000  1
  W  W44  1  0.749039  0.125765  0.500000  1
  W  W45  1  0.832884  0.249347  0.500000  1
  W  W46  1  0.916277  0.372929  0.500000  1
  W  W47  1  0.831319  0.002198  0.500000  1
  W  W48  1  0.916400  0.124979  0.500000  1
  S  S49  1  0.094536  0.797247  0.387548  1
  S  S50  1  0.170261  0.919866  0.389161  1
  S  S51  1  0.084516  0.536029  0.388598  1
  S  S52  1  0.164949  0.667229  0.391776  1
  S  S53  1  0.255297  0.793521  0.388681  1
  S  S54  1  0.335345  0.918392  0.388686  1
  S  S55  1  0.083559  0.290204  0.389039  1
  S  S56  1  0.167384  0.414400  0.388953  1
  S  S57  1  0.250219  0.541404  0.389456  1
  S  S58  1  0.333446  0.666611  0.389334  1
  S  S59  1  0.418036  0.792554  0.388923  1
  S  S60  1  0.500000  0.917977  0.388839  1
  S  S61  1  0.083678  0.041988  0.389278  1
  S  S62  1  0.167069  0.166448  0.389118  1
  S  S63  1  0.250420  0.291000  0.389009  1
  S  S64  1  0.333542  0.416434  0.389169  1
  S  S65  1  0.416702  0.541560  0.389329  1
  S  S66  1  0.500000  0.666666  0.389326  1
  S  S67  1  0.581964  0.792554  0.388923  1
  S  S68  1  0.664655  0.918392  0.388685  1
  S  S69  1  0.251557  0.043119  0.388763  1
  S  S70  1  0.333972  0.167295  0.388924  1
  S  S71  1  0.416833  0.292028  0.389061  1
  S  S72  1  0.500000  0.416771  0.389181  1
  S  S73  1  0.583298  0.541560  0.389329  1
  S  S74  1  0.666554  0.666611  0.389335  1
  S  S75  1  0.744703  0.793522  0.388681  1
  S  S76  1  0.829739  0.919866  0.389161  1
  S  S77  1  0.417288  0.042951  0.388888  1
  S  S78  1  0.500000  0.167579  0.388960  1
  S  S79  1  0.583167  0.292028  0.389061  1
  S  S80  1  0.666458  0.416434  0.389169  1
  S  S81  1  0.749781  0.541404  0.389455  1
  S  S82  1  0.835051  0.667229  0.391776  1
  S  S83  1  0.905464  0.797247  0.387548  1
  S  S84  1  -0.000000  0.916666  0.390536  1
  S  S85  1  0.582711  0.042951  0.388887  1
  S  S86  1  0.666028  0.167295  0.388924  1
  S  S87  1  0.749580  0.291000  0.389009  1
  S  S88  1  0.832616  0.414400  0.388953  1
  S  S89  1  0.915484  0.536029  0.388598  1
  S  S90  1  0.000000  0.653812  0.387108  1
  S  S91  1  0.748443  0.043119  0.388763  1
  S  S92  1  0.832931  0.166449  0.389118  1
  S  S93  1  0.916441  0.290204  0.389039  1
  S  S94  1  0.000000  0.413520  0.388811  1
  S  S95  1  0.916323  0.041988  0.389278  1
  S  S96  1  0.000000  0.166094  0.389142  1
  S  S97  1  0.094536  0.797247  0.612452  1
  S  S98  1  0.170261  0.919866  0.610839  1
  S  S99  1  0.084516  0.536029  0.611402  1
  S  S100  1  0.164949  0.667229  0.608225  1
  S  S101  1  0.255297  0.793522  0.611319  1
  S  S102  1  0.335345  0.918392  0.611314  1
  S  S103  1  0.083559  0.290204  0.610961  1
  S  S104  1  0.167384  0.414400  0.611047  1
  S  S105  1  0.250219  0.541404  0.610545  1
  S  S106  1  0.333446  0.666611  0.610666  1
  S  S107  1  0.418036  0.792554  0.611077  1
  S  S108  1  0.500000  0.917976  0.611160  1
  S  S109  1  0.083678  0.041988  0.610722  1
  S  S110  1  0.167069  0.166449  0.610882  1
  S  S111  1  0.250420  0.291000  0.610991  1
  S  S112  1  0.333542  0.416434  0.610831  1
  S  S113  1  0.416702  0.541560  0.610671  1
  S  S114  1  0.500000  0.666667  0.610674  1
  S  S115  1  0.581964  0.792554  0.611077  1
  S  S116  1  0.664655  0.918392  0.611314  1
  S  S117  1  0.251557  0.043119  0.611237  1
  S  S118  1  0.333972  0.167295  0.611076  1
  S  S119  1  0.416833  0.292028  0.610939  1
  S  S120  1  0.500000  0.416771  0.610819  1
  S  S121  1  0.583298  0.541560  0.610671  1
  S  S122  1  0.666554  0.666611  0.610666  1
  S  S123  1  0.744702  0.793522  0.611319  1
  S  S124  1  0.829739  0.919866  0.610839  1
  S  S125  1  0.417289  0.042951  0.611112  1
  S  S126  1  0.500000  0.167579  0.611040  1
  S  S127  1  0.583167  0.292028  0.610938  1
  S  S128  1  0.666458  0.416434  0.610831  1
  S  S129  1  0.749781  0.541404  0.610545  1
  S  S130  1  0.835051  0.667229  0.608224  1
  S  S131  1  0.905464  0.797247  0.612452  1
  S  S132  1  -0.000000  0.916666  0.609464  1
  S  S133  1  0.582711  0.042951  0.611112  1
  S  S134  1  0.666028  0.167295  0.611076  1
  S  S135  1  0.749580  0.291000  0.610991  1
  S  S136  1  0.832616  0.414400  0.611047  1
  S  S137  1  0.915484  0.536029  0.611402  1
  S  S138  1  0.000000  0.653812  0.612892  1
  S  S139  1  0.748443  0.043119  0.611237  1
  S  S140  1  0.832931  0.166449  0.610882  1
  S  S141  1  0.916441  0.290204  0.610961  1
  S  S142  1  0.000000  0.413520  0.611189  1
  S  S143  1  0.916322  0.041988  0.610722  1
  S  S144  1  -0.000000  0.166094  0.610858  1
