# generated using pymatgen
data_ZrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24931750
_cell_length_b   16.39120632
_cell_length_c   47.53867413
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.25217228
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi3
_chemical_formula_sum   'Zr36 Ni108'
_cell_volume   4037.13893472
_cell_formula_units_Z   36
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
  Zr  Zr1  1  0.497234  0.988230  0.295610  1
  Zr  Zr2  1  0.815014  0.623925  0.271598  1
  Zr  Zr3  1  0.190570  0.375082  0.320567  1
  Zr  Zr4  1  0.075231  0.144429  0.318514  1
  Zr  Zr5  1  0.386163  0.766247  0.291437  1
  Zr  Zr6  1  0.765255  0.524639  0.343751  1
  Zr  Zr7  1  0.570944  0.135716  0.373188  1
  Zr  Zr8  1  0.880939  0.755731  0.347855  1
  Zr  Zr9  1  0.260785  0.515478  0.398429  1
  Zr  Zr10  1  0.145948  0.285995  0.394046  1
  Zr  Zr11  1  0.455660  0.905343  0.369111  1
  Zr  Zr12  1  0.835944  0.665969  0.420317  1
  Zr  Zr13  1  0.641621  0.277119  0.449961  1
  Zr  Zr14  1  0.951411  0.896692  0.424558  1
  Zr  Zr15  1  0.331503  0.656886  0.475806  1
  Zr  Zr16  1  0.216322  0.426729  0.471528  1
  Zr  Zr17  1  0.526352  0.046769  0.445960  1
  Zr  Zr18  1  0.906442  0.806965  0.497368  1
  Zr  Zr19  1  0.712112  0.418098  0.527369  1
  Zr  Zr20  1  0.021993  0.037862  0.501529  1
  Zr  Zr21  1  0.402082  0.798058  0.552937  1
  Zr  Zr22  1  0.286814  0.567708  0.548936  1
  Zr  Zr23  1  0.596931  0.187941  0.523091  1
  Zr  Zr24  1  0.977024  0.948135  0.574339  1
  Zr  Zr25  1  0.782486  0.558832  0.604851  1
  Zr  Zr26  1  0.092491  0.178858  0.578580  1
  Zr  Zr27  1  0.472774  0.939484  0.629786  1
  Zr  Zr28  1  0.357491  0.709111  0.625709  1
  Zr  Zr29  1  0.667649  0.329349  0.600468  1
  Zr  Zr30  1  0.047495  0.089096  0.651042  1
  Zr  Zr31  1  0.853204  0.700398  0.680383  1
  Zr  Zr32  1  0.163179  0.320189  0.655146  1
  Zr  Zr33  1  0.542272  0.078581  0.707460  1
  Zr  Zr34  1  0.431200  0.856597  0.703287  1
  Zr  Zr35  1  0.737864  0.469745  0.678330  1
  Zr  Zr36  1  0.113420  0.220902  0.727299  1
  Ni  Ni37  1  0.810596  0.112377  0.273188  1
  Ni  Ni38  1  0.189631  0.874599  0.322353  1
  Ni  Ni39  1  0.505424  0.497566  0.296510  1
  Ni  Ni40  1  0.574173  0.142361  0.317402  1
  Ni  Ni41  1  0.885111  0.764200  0.294505  1
  Ni  Ni42  1  0.266054  0.526292  0.342267  1
  Ni  Ni43  1  0.766361  0.022957  0.342736  1
  Ni  Ni44  1  0.078997  0.644465  0.317869  1
  Ni  Ni45  1  0.388056  0.259837  0.291969  1
  Ni  Ni46  1  0.999461  0.992624  0.297276  1
  Ni  Ni47  1  0.308841  0.611569  0.273421  1
  Ni  Ni48  1  0.689984  0.373867  0.320524  1
  Ni  Ni49  1  0.308360  0.112376  0.273187  1
  Ni  Ni50  1  0.691224  0.874596  0.322352  1
  Ni  Ni51  1  0.998162  0.497559  0.296510  1
  Ni  Ni52  1  0.262546  0.022955  0.342738  1
  Ni  Ni53  1  0.571347  0.644464  0.317871  1
  Ni  Ni54  1  0.877532  0.259834  0.291969  1
  Ni  Ni55  1  0.877366  0.257235  0.346321  1
  Ni  Ni56  1  0.258191  0.016882  0.398618  1
  Ni  Ni57  1  0.567181  0.636517  0.373006  1
  Ni  Ni58  1  0.646422  0.287004  0.393767  1
  Ni  Ni59  1  0.956469  0.907022  0.368591  1
  Ni  Ni60  1  0.336338  0.666817  0.420070  1
  Ni  Ni61  1  0.839413  0.165859  0.420364  1
  Ni  Ni62  1  0.149551  0.785197  0.394770  1
  Ni  Ni63  1  0.458015  0.404512  0.368017  1
  Ni  Ni64  1  0.070274  0.134306  0.373388  1
  Ni  Ni65  1  0.379985  0.753786  0.347158  1
  Ni  Ni66  1  0.760339  0.514521  0.399032  1
  Ni  Ni67  1  0.386089  0.257233  0.346323  1
  Ni  Ni68  1  0.764895  0.016882  0.398617  1
  Ni  Ni69  1  0.075498  0.636516  0.373005  1
  Ni  Ni70  1  0.332324  0.165860  0.420363  1
  Ni  Ni71  1  0.641525  0.785197  0.394769  1
  Ni  Ni72  1  0.952299  0.404513  0.368016  1
  Ni  Ni73  1  0.948163  0.396798  0.424017  1
  Ni  Ni74  1  0.328824  0.158306  0.475707  1
  Ni  Ni75  1  0.638322  0.777436  0.450064  1
  Ni  Ni76  1  0.716818  0.427785  0.471295  1
  Ni  Ni77  1  0.026845  0.047820  0.445726  1
  Ni  Ni78  1  0.406932  0.808007  0.497119  1
  Ni  Ni79  1  0.909727  0.306848  0.497479  1
  Ni  Ni80  1  0.219514  0.926235  0.471851  1
  Ni  Ni81  1  0.528913  0.545465  0.445971  1
  Ni  Ni82  1  0.141127  0.276070  0.450280  1
  Ni  Ni83  1  0.450889  0.895585  0.424841  1
  Ni  Ni84  1  0.831017  0.655852  0.476084  1
  Ni  Ni85  1  0.454801  0.396797  0.424017  1
  Ni  Ni86  1  0.835666  0.158306  0.475707  1
  Ni  Ni87  1  0.145293  0.777435  0.450065  1
  Ni  Ni88  1  0.402980  0.306848  0.497479  1
  Ni  Ni89  1  0.712590  0.926236  0.471851  1
  Ni  Ni90  1  0.022404  0.545465  0.445971  1
  Ni  Ni91  1  0.018708  0.537979  0.501418  1
  Ni  Ni92  1  0.399521  0.299362  0.552926  1
  Ni  Ni93  1  0.708920  0.918592  0.527046  1
  Ni  Ni94  1  0.787307  0.568757  0.548617  1
  Ni  Ni95  1  0.097417  0.188975  0.522813  1
  Ni  Ni96  1  0.477545  0.949242  0.574056  1
  Ni  Ni97  1  0.980271  0.448029  0.574880  1
  Ni  Ni98  1  0.290112  0.067391  0.548833  1
  Ni  Ni99  1  0.599610  0.686521  0.523190  1
  Ni  Ni100  1  0.211617  0.417042  0.527602  1
  Ni  Ni101  1  0.521502  0.036820  0.501778  1
  Ni  Ni102  1  0.901589  0.797007  0.553171  1
  Ni  Ni103  1  0.525455  0.537979  0.501418  1
  Ni  Ni104  1  0.906030  0.299362  0.552926  1
  Ni  Ni105  1  0.215844  0.918592  0.527046  1
  Ni  Ni106  1  0.473633  0.448030  0.574879  1
  Ni  Ni107  1  0.783141  0.067392  0.548832  1
  Ni  Ni108  1  0.092768  0.686522  0.523190  1
  Ni  Ni109  1  0.089021  0.678968  0.578533  1
  Ni  Ni110  1  0.470419  0.440315  0.630880  1
  Ni  Ni111  1  0.778883  0.059630  0.604127  1
  Ni  Ni112  1  0.858160  0.710521  0.625509  1
  Ni  Ni113  1  0.168095  0.330306  0.599865  1
  Ni  Ni114  1  0.548449  0.091041  0.651739  1
  Ni  Ni115  1  0.051068  0.587592  0.652576  1
  Ni  Ni116  1  0.361253  0.208310  0.625891  1
  Ni  Ni117  1  0.670243  0.827945  0.600279  1
  Ni  Ni118  1  0.282012  0.557823  0.605130  1
  Ni  Ni119  1  0.592096  0.178010  0.578827  1
  Ni  Ni120  1  0.971965  0.937805  0.630306  1
  Ni  Ni121  1  0.596110  0.678967  0.578534  1
  Ni  Ni122  1  0.976136  0.440314  0.630881  1
  Ni  Ni123  1  0.286909  0.059630  0.604128  1
  Ni  Ni124  1  0.542345  0.587595  0.652574  1
  Ni  Ni125  1  0.852936  0.208311  0.625892  1
  Ni  Ni126  1  0.163540  0.827945  0.600280  1
  Ni  Ni127  1  0.162073  0.821870  0.656161  1
  Ni  Ni128  1  0.540378  0.584991  0.706928  1
  Ni  Ni129  1  0.849437  0.200362  0.681028  1
  Ni  Ni130  1  0.928974  0.852203  0.701621  1
  Ni  Ni131  1  0.238451  0.470960  0.678373  1
  Ni  Ni132  1  0.619593  0.233258  0.725476  1
  Ni  Ni133  1  0.117839  0.732450  0.725709  1
  Ni  Ni134  1  0.423010  0.347261  0.702387  1
  Ni  Ni135  1  0.738803  0.970228  0.676544  1
  Ni  Ni136  1  0.354261  0.702467  0.681495  1
  Ni  Ni137  1  0.662380  0.318535  0.656630  1
  Ni  Ni138  1  0.043324  0.080627  0.704392  1
  Ni  Ni139  1  0.665888  0.821872  0.656159  1
  Ni  Ni140  1  0.050902  0.584993  0.706928  1
  Ni  Ni141  1  0.357087  0.200363  0.681026  1
  Ni  Ni142  1  0.620074  0.732452  0.725710  1
  Ni  Ni143  1  0.930272  0.347268  0.702387  1
  Ni  Ni144  1  0.237210  0.970231  0.676545  1
