# generated using pymatgen
data_CrW48S95
_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   CrW48S95
_chemical_formula_sum   'Cr1 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
  Cr  Cr1  1  0.083333  0.791803  0.347026  1
  W  W2  1  0.002482  0.751346  0.508388  1
  W  W3  1  0.083333  0.872482  0.508406  1
  W  W4  1  0.000140  0.500881  0.500604  1
  W  W5  1  0.083333  0.626982  0.504208  1
  W  W6  1  0.164185  0.751346  0.508388  1
  W  W7  1  0.248234  0.874100  0.503904  1
  W  W8  1  0.000022  0.250055  0.499032  1
  W  W9  1  0.083333  0.375507  0.499574  1
  W  W10  1  0.166527  0.500881  0.500604  1
  W  W11  1  0.249441  0.625935  0.500917  1
  W  W12  1  0.332276  0.750123  0.500643  1
  W  W13  1  0.416070  0.874640  0.500295  1
  W  W14  1  0.000468  -0.000888  0.500938  1
  W  W15  1  0.083333  0.124487  0.499270  1
  W  W16  1  0.166645  0.250055  0.499032  1
  W  W17  1  0.249873  0.375293  0.499216  1
  W  W18  1  0.333063  0.500700  0.499132  1
  W  W19  1  0.416188  0.625320  0.498840  1
  W  W20  1  0.499637  0.749917  0.498793  1
  W  W21  1  0.583333  0.874688  0.499394  1
  W  W22  1  0.166198  -0.000888  0.500938  1
  W  W23  1  0.249519  0.124494  0.499271  1
  W  W24  1  0.333154  0.249867  0.499012  1
  W  W25  1  0.416458  0.375193  0.498790  1
  W  W26  1  0.499961  0.500158  0.498433  1
  W  W27  1  0.583333  0.625273  0.498259  1
  W  W28  1  0.667029  0.749917  0.498793  1
  W  W29  1  0.750597  0.874640  0.500295  1
  W  W30  1  0.332720  -0.000606  0.500482  1
  W  W31  1  0.416478  0.124690  0.499447  1
  W  W32  1  0.499877  0.249818  0.499021  1
  W  W33  1  0.583333  0.375113  0.498607  1
  W  W34  1  0.666705  0.500158  0.498433  1
  W  W35  1  0.750479  0.625320  0.498840  1
  W  W36  1  0.834391  0.750123  0.500643  1
  W  W37  1  0.918433  0.874100  0.503904  1
  W  W38  1  0.499692  -0.000446  0.499919  1
  W  W39  1  0.583333  0.124584  0.499550  1
  W  W40  1  0.666790  0.249818  0.499021  1
  W  W41  1  0.750209  0.375193  0.498790  1
  W  W42  1  0.833604  0.500700  0.499132  1
  W  W43  1  0.917226  0.625935  0.500917  1
  W  W44  1  0.666974  -0.000446  0.499919  1
  W  W45  1  0.750189  0.124690  0.499446  1
  W  W46  1  0.833513  0.249867  0.499012  1
  W  W47  1  0.916794  0.375293  0.499216  1
  W  W48  1  0.833947  -0.000606  0.500482  1
  W  W49  1  0.917148  0.124494  0.499271  1
  S  S50  1  0.164367  0.912717  0.393030  1
  S  S51  1  0.083333  0.543934  0.391383  1
  S  S52  1  0.163823  0.670450  0.393161  1
  S  S53  1  0.244873  0.791977  0.392907  1
  S  S54  1  0.331366  0.915575  0.391030  1
  S  S55  1  0.083333  0.292054  0.388582  1
  S  S56  1  0.166489  0.417734  0.389178  1
  S  S57  1  0.249090  0.543029  0.389391  1
  S  S58  1  0.332132  0.667314  0.389144  1
  S  S59  1  0.415174  0.791693  0.389039  1
  S  S60  1  0.499385  0.916224  0.389167  1
  S  S61  1  0.083333  0.040489  0.389440  1
  S  S62  1  0.166528  0.166338  0.388452  1
  S  S63  1  0.249858  0.291862  0.388423  1
  S  S64  1  0.332958  0.417171  0.388452  1
  S  S65  1  0.416211  0.542032  0.388045  1
  S  S66  1  0.499559  0.666868  0.387796  1
  S  S67  1  0.583333  0.791686  0.388256  1
  S  S68  1  0.667281  0.916224  0.389167  1
  S  S69  1  0.249229  0.040353  0.389393  1
  S  S70  1  0.333054  0.166159  0.388668  1
  S  S71  1  0.416507  0.291566  0.388394  1
  S  S72  1  0.499839  0.416706  0.387985  1
  S  S73  1  0.583333  0.541834  0.387682  1
  S  S74  1  0.667108  0.666868  0.387796  1
  S  S75  1  0.751493  0.791693  0.389039  1
  S  S76  1  0.835301  0.915575  0.391030  1
  S  S77  1  0.416028  0.040903  0.389335  1
  S  S78  1  0.499911  0.166158  0.388754  1
  S  S79  1  0.583333  0.291427  0.388344  1
  S  S80  1  0.666827  0.416706  0.387985  1
  S  S81  1  0.750456  0.542032  0.388045  1
  S  S82  1  0.834534  0.667313  0.389144  1
  S  S83  1  0.921794  0.791977  0.392907  1
  S  S84  1  0.002300  0.912717  0.393030  1
  S  S85  1  0.583333  0.041060  0.389231  1
  S  S86  1  0.666756  0.166158  0.388754  1
  S  S87  1  0.750160  0.291566  0.388394  1
  S  S88  1  0.833708  0.417170  0.388452  1
  S  S89  1  0.917577  0.543029  0.389391  1
  S  S90  1  0.002844  0.670450  0.393161  1
  S  S91  1  0.750639  0.040903  0.389334  1
  S  S92  1  0.833613  0.166159  0.388668  1
  S  S93  1  0.916809  0.291862  0.388423  1
  S  S94  1  0.000177  0.417734  0.389178  1
  S  S95  1  0.917438  0.040353  0.389393  1
  S  S96  1  0.000139  0.166338  0.388452  1
  S  S97  1  0.083333  0.791697  0.621383  1
  S  S98  1  0.166153  0.917096  0.615672  1
  S  S99  1  0.083333  0.541820  0.612306  1
  S  S100  1  0.167520  0.667003  0.615755  1
  S  S101  1  0.250339  0.791014  0.615558  1
  S  S102  1  0.333452  0.916499  0.612039  1
  S  S103  1  0.083333  0.291754  0.609746  1
  S  S104  1  0.166783  0.416907  0.610395  1
  S  S105  1  0.250318  0.542234  0.610968  1
  S  S106  1  0.333534  0.666777  0.610891  1
  S  S107  1  0.416566  0.791159  0.610603  1
  S  S108  1  0.500038  0.916145  0.610522  1
  S  S109  1  0.083333  0.041646  0.611109  1
  S  S110  1  0.166510  0.166601  0.609795  1
  S  S111  1  0.249919  0.291760  0.609689  1
  S  S112  1  0.333329  0.417040  0.609607  1
  S  S113  1  0.416786  0.541955  0.609456  1
  S  S114  1  0.500007  0.666621  0.609299  1
  S  S115  1  0.583333  0.791229  0.609590  1
  S  S116  1  0.666629  0.916145  0.610522  1
  S  S117  1  0.249490  0.041536  0.610930  1
  S  S118  1  0.332984  0.166471  0.609773  1
  S  S119  1  0.416552  0.291732  0.609488  1
  S  S120  1  0.499986  0.416865  0.609215  1
  S  S121  1  0.583333  0.541898  0.608979  1
  S  S122  1  0.666660  0.666621  0.609299  1
  S  S123  1  0.750100  0.791159  0.610602  1
  S  S124  1  0.833214  0.916499  0.612039  1
  S  S125  1  0.416419  0.041457  0.610545  1
  S  S126  1  0.499864  0.166507  0.609927  1
  S  S127  1  0.583333  0.291705  0.609381  1
  S  S128  1  0.666680  0.416865  0.609215  1
  S  S129  1  0.749881  0.541955  0.609456  1
  S  S130  1  0.833133  0.666777  0.610891  1
  S  S131  1  0.916328  0.791014  0.615558  1
  S  S132  1  0.000513  0.917096  0.615672  1
  S  S133  1  0.583333  0.041295  0.610399  1
  S  S134  1  0.666803  0.166507  0.609927  1
  S  S135  1  0.750115  0.291732  0.609488  1
  S  S136  1  0.833337  0.417040  0.609607  1
  S  S137  1  0.916349  0.542234  0.610968  1
  S  S138  1  -0.000853  0.667003  0.615755  1
  S  S139  1  0.750248  0.041457  0.610544  1
  S  S140  1  0.833682  0.166471  0.609773  1
  S  S141  1  0.916748  0.291760  0.609689  1
  S  S142  1  -0.000116  0.416907  0.610395  1
  S  S143  1  0.917177  0.041535  0.610930  1
  S  S144  1  0.000157  0.166601  0.609795  1
