# generated using pymatgen
data_CaW48S95
_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   CaW48S95
_chemical_formula_sum   'Ca1 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
  Ca  Ca1  1  0.083331  0.806663  0.319640  1
  W  W2  1  0.003426  0.751560  0.514264  1
  W  W3  1  0.083333  0.871654  0.516537  1
  W  W4  1  0.000008  0.500768  0.500187  1
  W  W5  1  0.083333  0.627048  0.506567  1
  W  W6  1  0.163240  0.751560  0.514264  1
  W  W7  1  0.247978  0.873754  0.507269  1
  W  W8  1  0.000067  0.250204  0.497496  1
  W  W9  1  0.083333  0.375544  0.498087  1
  W  W10  1  0.166659  0.500768  0.500187  1
  W  W11  1  0.249328  0.626007  0.502106  1
  W  W12  1  0.331958  0.749762  0.502403  1
  W  W13  1  0.416106  0.874331  0.501633  1
  W  W14  1  0.000791  0.999015  0.502504  1
  W  W15  1  0.083333  0.124990  0.498972  1
  W  W16  1  0.166600  0.250204  0.497496  1
  W  W17  1  0.249886  0.375357  0.497525  1
  W  W18  1  0.333106  0.500430  0.498238  1
  W  W19  1  0.416533  0.624938  0.499171  1
  W  W20  1  0.499623  0.749624  0.499768  1
  W  W21  1  0.583333  0.874464  0.500301  1
  W  W22  1  0.165875  0.999015  0.502504  1
  W  W23  1  0.249614  0.124676  0.498670  1
  W  W24  1  0.333147  0.249963  0.497117  1
  W  W25  1  0.416559  0.375054  0.496757  1
  W  W26  1  0.499941  0.499955  0.497224  1
  W  W27  1  0.583333  0.624820  0.498287  1
  W  W28  1  0.667044  0.749624  0.499768  1
  W  W29  1  0.750560  0.874331  0.501633  1
  W  W30  1  0.332582  0.999444  0.501225  1
  W  W31  1  0.416392  0.124592  0.498299  1
  W  W32  1  0.499891  0.249763  0.496819  1
  W  W33  1  0.583333  0.374894  0.496449  1
  W  W34  1  0.666726  0.499955  0.497224  1
  W  W35  1  0.750134  0.624938  0.499171  1
  W  W36  1  0.834709  0.749762  0.502403  1
  W  W37  1  0.918689  0.873754  0.507269  1
  W  W38  1  0.499715  0.999407  0.499871  1
  W  W39  1  0.583333  0.124562  0.498042  1
  W  W40  1  0.666776  0.249763  0.496819  1
  W  W41  1  0.750108  0.375054  0.496757  1
  W  W42  1  0.833560  0.500430  0.498238  1
  W  W43  1  0.917339  0.626007  0.502106  1
  W  W44  1  0.666952  0.999407  0.499871  1
  W  W45  1  0.750274  0.124592  0.498299  1
  W  W46  1  0.833520  0.249963  0.497117  1
  W  W47  1  0.916781  0.375357  0.497525  1
  W  W48  1  0.834084  0.999444  0.501225  1
  W  W49  1  0.917053  0.124676  0.498670  1
  S  S50  1  0.163371  0.911310  0.396904  1
  S  S51  1  0.083333  0.544777  0.391997  1
  S  S52  1  0.163200  0.671646  0.396429  1
  S  S53  1  0.243140  0.791737  0.396306  1
  S  S54  1  0.330637  0.914895  0.393136  1
  S  S55  1  0.083333  0.292197  0.386876  1
  S  S56  1  0.166393  0.418041  0.387837  1
  S  S57  1  0.248977  0.543461  0.389411  1
  S  S58  1  0.332019  0.667322  0.390486  1
  S  S59  1  0.414889  0.791431  0.390598  1
  S  S60  1  0.499229  0.915746  0.389970  1
  S  S61  1  0.083333  0.040296  0.390616  1
  S  S62  1  0.166501  0.166220  0.387521  1
  S  S63  1  0.249776  0.291921  0.386534  1
  S  S64  1  0.332932  0.417340  0.386706  1
  S  S65  1  0.416178  0.542186  0.387295  1
  S  S66  1  0.499586  0.666860  0.388167  1
  S  S67  1  0.583333  0.791392  0.389286  1
  S  S68  1  0.667437  0.915746  0.389970  1
  S  S69  1  0.248918  0.039926  0.390141  1
  S  S70  1  0.332926  0.165920  0.387290  1
  S  S71  1  0.416437  0.291499  0.386089  1
  S  S72  1  0.499846  0.416790  0.385943  1
  S  S73  1  0.583333  0.541919  0.386676  1
  S  S74  1  0.667081  0.666860  0.388167  1
  S  S75  1  0.751778  0.791431  0.390598  1
  S  S76  1  0.836030  0.914895  0.393136  1
  S  S77  1  0.415786  0.040335  0.389166  1
  S  S78  1  0.499786  0.165808  0.386971  1
  S  S79  1  0.583333  0.291293  0.385914  1
  S  S80  1  0.666821  0.416790  0.385943  1
  S  S81  1  0.750489  0.542186  0.387295  1
  S  S82  1  0.834648  0.667322  0.390486  1
  S  S83  1  0.923527  0.791737  0.396306  1
  S  S84  1  0.003296  0.911310  0.396904  1
  S  S85  1  0.583333  0.040485  0.388638  1
  S  S86  1  0.666880  0.165808  0.386971  1
  S  S87  1  0.750230  0.291499  0.386089  1
  S  S88  1  0.833735  0.417341  0.386707  1
  S  S89  1  0.917690  0.543461  0.389411  1
  S  S90  1  0.003467  0.671646  0.396429  1
  S  S91  1  0.750880  0.040335  0.389166  1
  S  S92  1  0.833740  0.165920  0.387290  1
  S  S93  1  0.916891  0.291920  0.386534  1
  S  S94  1  0.000274  0.418041  0.387837  1
  S  S95  1  0.917749  0.039926  0.390141  1
  S  S96  1  0.000165  0.166220  0.387521  1
  S  S97  1  0.083333  0.791202  0.629358  1
  S  S98  1  0.166828  0.918196  0.619631  1
  S  S99  1  0.083333  0.540840  0.612575  1
  S  S100  1  0.168091  0.666092  0.618633  1
  S  S101  1  0.251057  0.790432  0.618904  1
  S  S102  1  0.333988  0.916831  0.613581  1
  S  S103  1  0.083333  0.291886  0.608314  1
  S  S104  1  0.166877  0.416457  0.609240  1
  S  S105  1  0.250613  0.541426  0.610786  1
  S  S106  1  0.334114  0.666015  0.611743  1
  S  S107  1  0.416860  0.790819  0.611851  1
  S  S108  1  0.500187  0.916382  0.611265  1
  S  S109  1  0.083333  0.042710  0.611800  1
  S  S110  1  0.166676  0.167261  0.609031  1
  S  S111  1  0.250089  0.291840  0.608011  1
  S  S112  1  0.333545  0.416558  0.608112  1
  S  S113  1  0.417000  0.541155  0.608929  1
  S  S114  1  0.500243  0.666000  0.609805  1
  S  S115  1  0.583333  0.790958  0.610527  1
  S  S116  1  0.666479  0.916382  0.611265  1
  S  S117  1  0.249660  0.042333  0.611333  1
  S  S118  1  0.333231  0.166955  0.608575  1
  S  S119  1  0.416684  0.291686  0.607507  1
  S  S120  1  0.500085  0.416362  0.607475  1
  S  S121  1  0.583333  0.541118  0.608293  1
  S  S122  1  0.666423  0.666000  0.609805  1
  S  S123  1  0.749807  0.790819  0.611851  1
  S  S124  1  0.832679  0.916831  0.613581  1
  S  S125  1  0.416668  0.041921  0.610402  1
  S  S126  1  0.499980  0.166786  0.608317  1
  S  S127  1  0.583333  0.291585  0.607285  1
  S  S128  1  0.666581  0.416362  0.607475  1
  S  S129  1  0.749667  0.541155  0.608928  1
  S  S130  1  0.832553  0.666015  0.611743  1
  S  S131  1  0.915609  0.790432  0.618904  1
  S  S132  1  0.999839  0.918196  0.619631  1
  S  S133  1  0.583333  0.041721  0.609815  1
  S  S134  1  0.666686  0.166786  0.608317  1
  S  S135  1  0.749983  0.291686  0.607507  1
  S  S136  1  0.833121  0.416558  0.608112  1
  S  S137  1  0.916053  0.541426  0.610786  1
  S  S138  1  0.998576  0.666093  0.618632  1
  S  S139  1  0.749998  0.041921  0.610402  1
  S  S140  1  0.833436  0.166955  0.608575  1
  S  S141  1  0.916578  0.291840  0.608011  1
  S  S142  1  0.999790  0.416457  0.609240  1
  S  S143  1  0.917007  0.042333  0.611333  1
  S  S144  1  0.999991  0.167261  0.609031  1
