# 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  0.083333  0.792568  0.318730  1
  W  W2  1  0.003415  0.751691  0.514481  1
  W  W3  1  0.083333  0.871606  0.514562  1
  W  W4  1  0.000019  0.500968  0.500680  1
  W  W5  1  0.083333  0.627212  0.506597  1
  W  W6  1  0.163252  0.751691  0.514481  1
  W  W7  1  0.247845  0.873878  0.506433  1
  W  W8  1  0.000146  0.250238  0.498354  1
  W  W9  1  0.083333  0.375669  0.499039  1
  W  W10  1  0.166648  0.500968  0.500680  1
  W  W11  1  0.249262  0.626226  0.501728  1
  W  W12  1  0.331850  0.749937  0.501544  1
  W  W13  1  0.415975  0.874410  0.500522  1
  W  W14  1  0.000824  -0.001097  0.501958  1
  W  W15  1  0.083333  0.124914  0.499264  1
  W  W16  1  0.166521  0.250238  0.498354  1
  W  W17  1  0.249788  0.375498  0.498437  1
  W  W18  1  0.333029  0.500632  0.498519  1
  W  W19  1  0.416456  0.625152  0.498535  1
  W  W20  1  0.499575  0.749796  0.498425  1
  W  W21  1  0.583333  0.874553  0.498946  1
  W  W22  1  0.165842  -0.001097  0.501958  1
  W  W23  1  0.249487  0.124630  0.499120  1
  W  W24  1  0.332987  0.250003  0.498152  1
  W  W25  1  0.416469  0.375216  0.497694  1
  W  W26  1  0.499890  0.500171  0.497434  1
  W  W27  1  0.583333  0.625036  0.497526  1
  W  W28  1  0.667091  0.749796  0.498425  1
  W  W29  1  0.750692  0.874410  0.500522  1
  W  W30  1  0.332478  -0.000534  0.500873  1
  W  W31  1  0.416267  0.124591  0.498898  1
  W  W32  1  0.499829  0.249825  0.498001  1
  W  W33  1  0.583333  0.375039  0.497473  1
  W  W34  1  0.666777  0.500171  0.497434  1
  W  W35  1  0.750211  0.625152  0.498534  1
  W  W36  1  0.834816  0.749937  0.501543  1
  W  W37  1  0.918822  0.873878  0.506433  1
  W  W38  1  0.499667  -0.000572  0.499413  1
  W  W39  1  0.583333  0.124557  0.498625  1
  W  W40  1  0.666838  0.249825  0.498001  1
  W  W41  1  0.750198  0.375216  0.497694  1
  W  W42  1  0.833638  0.500632  0.498518  1
  W  W43  1  0.917404  0.626226  0.501728  1
  W  W44  1  0.667000  -0.000572  0.499413  1
  W  W45  1  0.750399  0.124591  0.498898  1
  W  W46  1  0.833680  0.250003  0.498151  1
  W  W47  1  0.916879  0.375498  0.498437  1
  W  W48  1  0.834189  -0.000534  0.500873  1
  W  W49  1  0.917180  0.124630  0.499120  1
  S  S50  1  0.163289  0.911310  0.395905  1
  S  S51  1  0.083333  0.544752  0.392326  1
  S  S52  1  0.162892  0.671918  0.395944  1
  S  S53  1  0.242820  0.791838  0.395799  1
  S  S54  1  0.330426  0.915156  0.392282  1
  S  S55  1  0.083333  0.292332  0.387857  1
  S  S56  1  0.166323  0.418070  0.388717  1
  S  S57  1  0.248846  0.543439  0.389544  1
  S  S58  1  0.331847  0.667391  0.389812  1
  S  S59  1  0.414617  0.791540  0.389372  1
  S  S60  1  0.499095  0.916023  0.388927  1
  S  S61  1  0.083333  0.040404  0.390299  1
  S  S62  1  0.166466  0.166367  0.388110  1
  S  S63  1  0.249686  0.292019  0.387606  1
  S  S64  1  0.332825  0.417306  0.387542  1
  S  S65  1  0.416065  0.542107  0.387284  1
  S  S66  1  0.499510  0.666839  0.387211  1
  S  S67  1  0.583333  0.791516  0.387830  1
  S  S68  1  0.667572  0.916023  0.388927  1
  S  S69  1  0.248840  0.040134  0.389953  1
  S  S70  1  0.332809  0.166097  0.388144  1
  S  S71  1  0.416357  0.291535  0.387416  1
  S  S72  1  0.499811  0.416731  0.386899  1
  S  S73  1  0.583333  0.541806  0.386656  1
  S  S74  1  0.667156  0.666839  0.387211  1
  S  S75  1  0.752050  0.791540  0.389372  1
  S  S76  1  0.836241  0.915156  0.392282  1
  S  S77  1  0.415682  0.040657  0.389150  1
  S  S78  1  0.499709  0.166006  0.388026  1
  S  S79  1  0.583333  0.291335  0.387365  1
  S  S80  1  0.666856  0.416731  0.386899  1
  S  S81  1  0.750602  0.542107  0.387284  1
  S  S82  1  0.834820  0.667391  0.389811  1
  S  S83  1  0.923847  0.791838  0.395799  1
  S  S84  1  0.003377  0.911310  0.395905  1
  S  S85  1  0.583333  0.040816  0.388617  1
  S  S86  1  0.666957  0.166006  0.388026  1
  S  S87  1  0.750309  0.291535  0.387416  1
  S  S88  1  0.833841  0.417306  0.387542  1
  S  S89  1  0.917821  0.543439  0.389543  1
  S  S90  1  0.003775  0.671918  0.395943  1
  S  S91  1  0.750985  0.040657  0.389150  1
  S  S92  1  0.833857  0.166097  0.388144  1
  S  S93  1  0.916981  0.292019  0.387606  1
  S  S94  1  0.000344  0.418070  0.388717  1
  S  S95  1  0.917827  0.040134  0.389953  1
  S  S96  1  0.000201  0.166367  0.388110  1
  S  S97  1  0.083333  0.791659  0.628935  1
  S  S98  1  0.166431  0.917931  0.618628  1
  S  S99  1  0.083333  0.541175  0.612966  1
  S  S100  1  0.168155  0.666231  0.618637  1
  S  S101  1  0.251266  0.790739  0.618458  1
  S  S102  1  0.333965  0.916712  0.612840  1
  S  S103  1  0.083333  0.291945  0.609167  1
  S  S104  1  0.166854  0.416789  0.610044  1
  S  S105  1  0.250624  0.541938  0.610917  1
  S  S106  1  0.334091  0.666368  0.611109  1
  S  S107  1  0.416914  0.790947  0.610688  1
  S  S108  1  0.500192  0.916148  0.610194  1
  S  S109  1  0.083333  0.042342  0.611540  1
  S  S110  1  0.166548  0.167065  0.609546  1
  S  S111  1  0.249894  0.291943  0.608845  1
  S  S112  1  0.333434  0.416942  0.608733  1
  S  S113  1  0.416941  0.541677  0.608836  1
  S  S114  1  0.500247  0.666429  0.608832  1
  S  S115  1  0.583333  0.791092  0.609100  1
  S  S116  1  0.666475  0.916148  0.610194  1
  S  S117  1  0.249494  0.041953  0.611222  1
  S  S118  1  0.333027  0.166780  0.609211  1
  S  S119  1  0.416504  0.291818  0.608396  1
  S  S120  1  0.500005  0.416799  0.608073  1
  S  S121  1  0.583333  0.541665  0.608093  1
  S  S122  1  0.666420  0.666429  0.608832  1
  S  S123  1  0.749754  0.790946  0.610689  1
  S  S124  1  0.832702  0.916712  0.612840  1
  S  S125  1  0.416608  0.041564  0.610307  1
  S  S126  1  0.499913  0.166575  0.608953  1
  S  S127  1  0.583333  0.291718  0.608269  1
  S  S128  1  0.666662  0.416800  0.608072  1
  S  S129  1  0.749725  0.541677  0.608836  1
  S  S130  1  0.832576  0.666368  0.611109  1
  S  S131  1  0.915400  0.790739  0.618457  1
  S  S132  1  0.000236  0.917931  0.618628  1
  S  S133  1  0.583333  0.041344  0.609605  1
  S  S134  1  0.666754  0.166575  0.608953  1
  S  S135  1  0.750162  0.291818  0.608396  1
  S  S136  1  0.833233  0.416943  0.608732  1
  S  S137  1  0.916043  0.541938  0.610917  1
  S  S138  1  -0.001489  0.666231  0.618637  1
  S  S139  1  0.750059  0.041564  0.610307  1
  S  S140  1  0.833639  0.166780  0.609211  1
  S  S141  1  0.916773  0.291943  0.608845  1
  S  S142  1  -0.000187  0.416789  0.610044  1
  S  S143  1  0.917173  0.041953  0.611222  1
  S  S144  1  0.000119  0.167065  0.609546  1
