# generated using pymatgen
data_ZrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.90996725
_cell_length_b   6.80069937
_cell_length_c   49.82718879
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.41467032
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi3
_chemical_formula_sum   'Zr42 Ni126'
_cell_volume   4662.78615625
_cell_formula_units_Z   42
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  0.238525  0.283212  0.279003  1
  Zr  Zr2  1  0.579686  0.067578  0.298982  1
  Zr  Zr3  1  0.921986  0.883841  0.323976  1
  Zr  Zr4  1  0.343483  0.814911  0.276275  1
  Zr  Zr5  1  0.689545  0.624828  0.296224  1
  Zr  Zr6  1  0.033519  0.415738  0.320295  1
  Zr  Zr7  1  0.264960  0.684827  0.345216  1
  Zr  Zr8  1  0.609004  0.485816  0.367398  1
  Zr  Zr9  1  0.950833  0.290534  0.389796  1
  Zr  Zr10  1  0.373758  0.213715  0.341992  1
  Zr  Zr11  1  0.718099  0.020300  0.363606  1
  Zr  Zr12  1  0.060908  0.823780  0.386190  1
  Zr  Zr13  1  0.294670  0.092771  0.411996  1
  Zr  Zr14  1  0.637398  0.894885  0.434171  1
  Zr  Zr15  1  0.980337  0.698250  0.456694  1
  Zr  Zr16  1  0.404424  0.625296  0.408193  1
  Zr  Zr17  1  0.747259  0.428317  0.430438  1
  Zr  Zr18  1  0.090282  0.231498  0.452951  1
  Zr  Zr19  1  0.323684  0.500580  0.478839  1
  Zr  Zr20  1  0.666589  0.303565  0.501140  1
  Zr  Zr21  1  0.009564  0.106391  0.523537  1
  Zr  Zr22  1  0.433480  0.033844  0.475043  1
  Zr  Zr23  1  0.776455  0.836670  0.497440  1
  Zr  Zr24  1  0.119361  0.639656  0.519741  1
  Zr  Zr25  1  0.352763  0.908738  0.545629  1
  Zr  Zr26  1  0.695785  0.711919  0.568142  1
  Zr  Zr27  1  0.038621  0.514939  0.590387  1
  Zr  Zr28  1  0.462708  0.441986  0.541886  1
  Zr  Zr29  1  0.805646  0.245350  0.564409  1
  Zr  Zr30  1  0.148375  0.047464  0.586584  1
  Zr  Zr31  1  0.382136  0.316456  0.612390  1
  Zr  Zr32  1  0.724946  0.119935  0.634974  1
  Zr  Zr33  1  0.069287  0.926520  0.656588  1
  Zr  Zr34  1  0.492212  0.849701  0.608784  1
  Zr  Zr35  1  0.834040  0.654419  0.631182  1
  Zr  Zr36  1  0.178085  0.455408  0.653364  1
  Zr  Zr37  1  0.409525  0.724497  0.678285  1
  Zr  Zr38  1  0.753500  0.515408  0.702356  1
  Zr  Zr39  1  0.099562  0.325324  0.722305  1
  Zr  Zr40  1  0.521058  0.256394  0.674604  1
  Zr  Zr41  1  0.863359  0.072657  0.699598  1
  Zr  Zr42  1  0.204520  0.857023  0.719577  1
  Ni  Ni43  1  0.248105  0.980988  0.311866  1
  Ni  Ni44  1  0.567126  0.375171  0.270132  1
  Ni  Ni45  1  0.907840  0.181012  0.289685  1
  Ni  Ni46  1  0.202116  0.310487  0.330232  1
  Ni  Ni47  1  0.508646  0.687505  0.288103  1
  Ni  Ni48  1  0.861456  0.510901  0.308028  1
  Ni  Ni49  1  0.360327  0.509942  0.308805  1
  Ni  Ni50  1  0.703568  0.318787  0.329006  1
  Ni  Ni51  1  0.017492  0.708428  0.286749  1
  Ni  Ni52  1  0.408818  0.181386  0.291270  1
  Ni  Ni53  1  0.752973  0.987787  0.311685  1
  Ni  Ni54  1  0.061098  0.372131  0.270336  1
  Ni  Ni55  1  0.422791  0.878397  0.323156  1
  Ni  Ni56  1  0.740128  0.286326  0.280310  1
  Ni  Ni57  1  0.078511  0.074901  0.300700  1
  Ni  Ni58  1  0.188017  0.611720  0.297577  1
  Ni  Ni59  1  0.533728  0.410300  0.319320  1
  Ni  Ni60  1  0.854553  0.812288  0.277217  1
  Ni  Ni61  1  0.278447  0.388416  0.378602  1
  Ni  Ni62  1  0.592080  0.780353  0.333826  1
  Ni  Ni63  1  0.934863  0.586764  0.356425  1
  Ni  Ni64  1  0.232152  0.722554  0.397589  1
  Ni  Ni65  1  0.546539  0.113821  0.352022  1
  Ni  Ni66  1  0.888390  0.919844  0.375455  1
  Ni  Ni67  1  0.391799  0.920832  0.374794  1
  Ni  Ni68  1  0.734178  0.724514  0.396851  1
  Ni  Ni69  1  0.047970  0.120406  0.352604  1
  Ni  Ni70  1  0.438347  0.586917  0.355659  1
  Ni  Ni71  1  0.779881  0.390876  0.377928  1
  Ni  Ni72  1  0.094077  0.786403  0.334032  1
  Ni  Ni73  1  0.452849  0.287395  0.389784  1
  Ni  Ni74  1  0.765625  0.680910  0.344700  1
  Ni  Ni75  1  0.109716  0.485582  0.368165  1
  Ni  Ni76  1  0.216810  0.021893  0.363567  1
  Ni  Ni77  1  0.560498  0.824018  0.385504  1
  Ni  Ni78  1  0.873032  0.222637  0.340803  1
  Ni  Ni79  1  0.307472  0.796045  0.445539  1
  Ni  Ni80  1  0.621034  0.189645  0.400751  1
  Ni  Ni81  1  0.964167  0.993891  0.423403  1
  Ni  Ni82  1  0.261295  0.130429  0.464238  1
  Ni  Ni83  1  0.575312  0.524445  0.419548  1
  Ni  Ni84  1  0.918140  0.327706  0.442096  1
  Ni  Ni85  1  0.420596  0.330160  0.441544  1
  Ni  Ni86  1  0.763408  0.133062  0.463957  1
  Ni  Ni87  1  0.077244  0.528022  0.419576  1
  Ni  Ni88  1  0.466630  0.995536  0.422856  1
  Ni  Ni89  1  0.809321  0.798954  0.445163  1
  Ni  Ni90  1  0.123408  0.193669  0.400831  1
  Ni  Ni91  1  0.481374  0.695775  0.456741  1
  Ni  Ni92  1  0.794813  0.090936  0.412306  1
  Ni  Ni93  1  0.138294  0.893729  0.434677  1
  Ni  Ni94  1  0.246503  0.430550  0.430351  1
  Ni  Ni95  1  0.589716  0.232860  0.452527  1
  Ni  Ni96  1  0.903231  0.627558  0.408160  1
  Ni  Ni97  1  0.336571  0.204169  0.512309  1
  Ni  Ni98  1  0.650428  0.598700  0.467733  1
  Ni  Ni99  1  0.993389  0.401801  0.490173  1
  Ni  Ni100  1  0.290362  0.538423  0.531025  1
  Ni  Ni101  1  0.604424  0.932868  0.486462  1
  Ni  Ni102  1  0.947276  0.736004  0.508906  1
  Ni  Ni103  1  0.449656  0.738434  0.508407  1
  Ni  Ni104  1  0.792617  0.541535  0.530847  1
  Ni  Ni105  1  0.106474  0.936066  0.486271  1
  Ni  Ni106  1  0.495769  0.404231  0.489674  1
  Ni  Ni107  1  0.838621  0.207367  0.512118  1
  Ni  Ni108  1  0.152683  0.601812  0.467555  1
  Ni  Ni109  1  0.510563  0.104194  0.523577  1
  Ni  Ni110  1  0.824188  0.498913  0.479123  1
  Ni  Ni111  1  0.167407  0.301604  0.501417  1
  Ni  Ni112  1  0.275637  0.838631  0.497163  1
  Ni  Ni113  1  0.618856  0.641322  0.519457  1
  Ni  Ni114  1  0.932482  0.036041  0.475003  1
  Ni  Ni115  1  0.365801  0.612213  0.579004  1
  Ni  Ni116  1  0.679636  0.007174  0.534623  1
  Ni  Ni117  1  0.022449  0.810076  0.557036  1
  Ni  Ni118  1  0.319637  0.946566  0.597749  1
  Ni  Ni119  1  0.633724  0.341281  0.553417  1
  Ni  Ni120  1  0.976415  0.144700  0.575724  1
  Ni  Ni121  1  0.478877  0.146344  0.575177  1
  Ni  Ni122  1  0.822010  0.950591  0.597829  1
  Ni  Ni123  1  0.135572  0.344191  0.553041  1
  Ni  Ni124  1  0.524904  0.812529  0.556484  1
  Ni  Ni125  1  0.867733  0.615790  0.579032  1
  Ni  Ni126  1  0.181750  0.009806  0.534342  1
  Ni  Ni127  1  0.539813  0.512677  0.590420  1
  Ni  Ni128  1  0.853328  0.907375  0.546053  1
  Ni  Ni129  1  0.196541  0.709685  0.568229  1
  Ni  Ni130  1  0.304751  0.246506  0.563903  1
  Ni  Ni131  1  0.648231  0.049299  0.586274  1
  Ni  Ni132  1  0.961670  0.444460  0.541839  1
  Ni  Ni133  1  0.395075  0.019829  0.645976  1
  Ni  Ni134  1  0.708866  0.415721  0.601729  1
  Ni  Ni135  1  0.051246  0.219403  0.623786  1
  Ni  Ni136  1  0.348967  0.353832  0.664548  1
  Ni  Ni137  1  0.663164  0.749359  0.620652  1
  Ni  Ni138  1  0.004698  0.553318  0.642921  1
  Ni  Ni139  1  0.508182  0.553471  0.642155  1
  Ni  Ni140  1  0.850964  0.359883  0.664754  1
  Ni  Ni141  1  0.164598  0.751819  0.619978  1
  Ni  Ni142  1  0.554655  0.220391  0.623125  1
  Ni  Ni143  1  0.896506  0.026414  0.646559  1
  Ni  Ni144  1  0.210893  0.417681  0.600991  1
  Ni  Ni145  1  0.570013  0.917598  0.657777  1
  Ni  Ni146  1  0.882546  0.316217  0.613076  1
  Ni  Ni147  1  0.226235  0.118342  0.635013  1
  Ni  Ni148  1  0.333329  0.654654  0.630416  1
  Ni  Ni149  1  0.677419  0.459326  0.653880  1
  Ni  Ni150  1  0.990196  0.852840  0.608797  1
  Ni  Ni151  1  0.425552  0.431807  0.711831  1
  Ni  Ni152  1  0.739477  0.821448  0.669574  1
  Ni  Ni153  1  0.082718  0.630293  0.689775  1
  Ni  Ni154  1  0.381947  0.768104  0.728244  1
  Ni  Ni155  1  0.690071  0.152449  0.686895  1
  Ni  Ni156  1  0.034227  0.958850  0.707310  1
  Ni  Ni157  1  0.535204  0.959223  0.708895  1
  Ni  Ni158  1  0.875918  0.765064  0.728448  1
  Ni  Ni159  1  0.194940  0.159247  0.686714  1
  Ni  Ni160  1  0.581589  0.629334  0.690552  1
  Ni  Ni161  1  0.934399  0.452730  0.710477  1
  Ni  Ni162  1  0.240928  0.829749  0.668348  1
  Ni  Ni163  1  0.588492  0.327947  0.721363  1
  Ni  Ni164  1  0.909316  0.729935  0.679260  1
  Ni  Ni165  1  0.255027  0.528516  0.701003  1
  Ni  Ni166  1  0.364533  0.065334  0.697880  1
  Ni  Ni167  1  0.702917  0.853910  0.718270  1
  Ni  Ni168  1  0.020254  0.261839  0.675424  1
