# generated using pymatgen
data_ZrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.66819457
_cell_length_b   6.79972521
_cell_length_c   45.87693565
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   58.10619458
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi3
_chemical_formula_sum   'Zr42 Ni126'
_cell_volume   4944.36487463
_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  0.899627  0.737469  0.301276  1
  Zr  Zr2  1  0.199450  0.586236  0.322209  1
  Zr  Zr3  1  0.605644  0.858818  0.282524  1
  Zr  Zr4  1  0.973832  0.122125  0.316485  1
  Zr  Zr5  1  0.278400  0.965951  0.341628  1
  Zr  Zr6  1  0.682042  0.250404  0.297317  1
  Zr  Zr7  1  0.790826  0.301388  0.365445  1
  Zr  Zr8  1  0.086236  0.163575  0.385283  1
  Zr  Zr9  1  0.494677  0.439739  0.344518  1
  Zr  Zr10  1  0.871105  0.685348  0.382032  1
  Zr  Zr11  1  0.165479  0.548838  0.402424  1
  Zr  Zr12  1  0.573586  0.822781  0.361334  1
  Zr  Zr13  1  0.678587  0.883183  0.427434  1
  Zr  Zr14  1  0.975178  0.744866  0.447704  1
  Zr  Zr15  1  0.382367  0.021754  0.406308  1
  Zr  Zr16  1  0.758985  0.267040  0.444596  1
  Zr  Zr17  1  0.054662  0.126713  0.465536  1
  Zr  Zr18  1  0.461904  0.404534  0.423890  1
  Zr  Zr19  1  0.567013  0.464395  0.489966  1
  Zr  Zr20  1  0.863738  0.325442  0.510618  1
  Zr  Zr21  1  0.270923  0.604552  0.468877  1
  Zr  Zr22  1  0.646966  0.848010  0.507281  1
  Zr  Zr23  1  0.943056  0.707853  0.528370  1
  Zr  Zr24  1  0.350242  0.986963  0.486630  1
  Zr  Zr25  1  0.454995  0.045365  0.552652  1
  Zr  Zr26  1  0.752076  0.907871  0.573358  1
  Zr  Zr27  1  0.159317  0.185692  0.531711  1
  Zr  Zr28  1  0.535393  0.429222  0.569814  1
  Zr  Zr29  1  0.831613  0.290651  0.590940  1
  Zr  Zr30  1  0.238801  0.567539  0.549543  1
  Zr  Zr31  1  0.342874  0.627057  0.615216  1
  Zr  Zr32  1  0.640394  0.489624  0.635914  1
  Zr  Zr33  1  0.048500  0.763567  0.594824  1
  Zr  Zr34  1  0.423153  0.011017  0.631803  1
  Zr  Zr35  1  0.719303  0.872666  0.652730  1
  Zr  Zr36  1  0.127743  0.148830  0.611965  1
  Zr  Zr37  1  0.240148  0.190280  0.680763  1
  Zr  Zr38  1  0.531938  0.062001  0.699931  1
  Zr  Zr39  1  0.935580  0.346454  0.655619  1
  Zr  Zr40  1  0.314353  0.574936  0.695972  1
  Zr  Zr41  1  0.608336  0.453587  0.714724  1
  Zr  Zr42  1  0.014529  0.726169  0.675039  1
  Ni  Ni43  1  0.844616  0.521392  0.333759  1
  Ni  Ni44  1  0.252303  0.815645  0.293204  1
  Ni  Ni45  1  0.547597  0.653270  0.312972  1
  Ni  Ni46  1  0.825570  0.189781  0.311297  1
  Ni  Ni47  1  0.127027  0.043505  0.329759  1
  Ni  Ni48  1  0.528796  0.321950  0.290299  1
  Ni  Ni49  1  0.043568  0.321673  0.290245  1
  Ni  Ni50  1  0.334981  0.173204  0.309168  1
  Ni  Ni51  1  0.629954  0.034040  0.330172  1
  Ni  Ni52  1  0.050779  0.654172  0.312473  1
  Ni  Ni53  1  0.348919  0.506322  0.332360  1
  Ni  Ni54  1  0.751432  0.790785  0.295522  1
  Ni  Ni55  1  0.105277  0.883684  0.282926  1
  Ni  Ni56  1  0.399640  0.732137  0.302248  1
  Ni  Ni57  1  0.696658  0.584324  0.324113  1
  Ni  Ni58  1  0.776306  0.967419  0.340389  1
  Ni  Ni59  1  0.185804  0.246606  0.298968  1
  Ni  Ni60  1  0.479470  0.102510  0.319417  1
  Ni  Ni61  1  0.733287  0.094299  0.395863  1
  Ni  Ni62  1  0.140352  0.379140  0.352823  1
  Ni  Ni63  1  0.436963  0.231447  0.374383  1
  Ni  Ni64  1  0.722231  0.759411  0.371065  1
  Ni  Ni65  1  0.018387  0.619335  0.391277  1
  Ni  Ni66  1  0.425538  0.895523  0.350412  1
  Ni  Ni67  1  0.926936  0.893967  0.350066  1
  Ni  Ni68  1  0.222723  0.752501  0.371322  1
  Ni  Ni69  1  0.519857  0.610007  0.393076  1
  Ni  Ni70  1  0.939477  0.229897  0.374091  1
  Ni  Ni71  1  0.234012  0.093809  0.396408  1
  Ni  Ni72  1  0.644096  0.363106  0.354050  1
  Ni  Ni73  1  0.993990  0.448262  0.342491  1
  Ni  Ni74  1  0.291136  0.306355  0.363745  1
  Ni  Ni75  1  0.587396  0.160849  0.385538  1
  Ni  Ni76  1  0.665477  0.545652  0.402963  1
  Ni  Ni77  1  0.071007  0.830753  0.359444  1
  Ni  Ni78  1  0.368720  0.680653  0.382287  1
  Ni  Ni79  1  0.621841  0.675129  0.458468  1
  Ni  Ni80  1  0.029628  0.956848  0.415910  1
  Ni  Ni81  1  0.325638  0.815361  0.437458  1
  Ni  Ni82  1  0.610318  0.338293  0.434161  1
  Ni  Ni83  1  0.906827  0.199002  0.454770  1
  Ni  Ni84  1  0.313480  0.476784  0.412915  1
  Ni  Ni85  1  0.816102  0.475027  0.413466  1
  Ni  Ni86  1  0.111059  0.335869  0.434338  1
  Ni  Ni87  1  0.407115  0.194196  0.455473  1
  Ni  Ni88  1  0.827271  0.811972  0.437827  1
  Ni  Ni89  1  0.123143  0.673107  0.458593  1
  Ni  Ni90  1  0.530699  0.949241  0.417369  1
  Ni  Ni91  1  0.884446  0.023855  0.405925  1
  Ni  Ni92  1  0.179920  0.885115  0.426968  1
  Ni  Ni93  1  0.475456  0.743553  0.448179  1
  Ni  Ni94  1  0.553491  0.126287  0.465778  1
  Ni  Ni95  1  0.961834  0.405610  0.423678  1
  Ni  Ni96  1  0.256872  0.266511  0.444881  1
  Ni  Ni97  1  0.509919  0.256761  0.521041  1
  Ni  Ni98  1  0.918371  0.537194  0.479074  1
  Ni  Ni99  1  0.213854  0.397756  0.500094  1
  Ni  Ni100  1  0.498244  0.920110  0.496704  1
  Ni  Ni101  1  0.794919  0.780859  0.517449  1
  Ni  Ni102  1  0.202070  0.059472  0.475862  1
  Ni  Ni103  1  0.704060  0.055644  0.476206  1
  Ni  Ni104  1  1.000126  0.914649  0.497153  1
  Ni  Ni105  1  0.295609  0.775211  0.518174  1
  Ni  Ni106  1  0.715736  0.392295  0.500544  1
  Ni  Ni107  1  0.011910  0.252933  0.521385  1
  Ni  Ni108  1  0.419061  0.531546  0.479799  1
  Ni  Ni109  1  0.772232  0.605076  0.468862  1
  Ni  Ni110  1  0.068080  0.466320  0.489644  1
  Ni  Ni111  1  0.363680  0.325848  0.510761  1
  Ni  Ni112  1  0.441748  0.707329  0.528385  1
  Ni  Ni113  1  0.850300  0.986557  0.486486  1
  Ni  Ni114  1  0.145900  0.846085  0.507604  1
  Ni  Ni115  1  0.397877  0.837378  0.583782  1
  Ni  Ni116  1  0.806865  0.118209  0.541775  1
  Ni  Ni117  1  0.102920  0.976536  0.562910  1
  Ni  Ni118  1  0.386709  0.500433  0.559421  1
  Ni  Ni119  1  0.683280  0.363164  0.579879  1
  Ni  Ni120  1  0.090837  0.639298  0.538654  1
  Ni  Ni121  1  0.592139  0.637276  0.538780  1
  Ni  Ni122  1  0.888341  0.497044  0.559789  1
  Ni  Ni123  1  0.184352  0.355557  0.581338  1
  Ni  Ni124  1  0.603662  0.974112  0.563086  1
  Ni  Ni125  1  0.900499  0.835621  0.584333  1
  Ni  Ni126  1  0.307153  0.113403  0.542478  1
  Ni  Ni127  1  0.660489  0.186118  0.531470  1
  Ni  Ni128  1  0.957108  0.045894  0.552367  1
  Ni  Ni129  1  0.252145  0.906795  0.573570  1
  Ni  Ni130  1  0.329534  0.288550  0.591323  1
  Ni  Ni131  1  0.738524  0.568852  0.549069  1
  Ni  Ni132  1  0.034060  0.427290  0.570280  1
  Ni  Ni133  1  0.287044  0.418438  0.647182  1
  Ni  Ni134  1  0.694123  0.702398  0.604172  1
  Ni  Ni135  1  0.991256  0.559904  0.625926  1
  Ni  Ni136  1  0.274503  0.082508  0.623157  1
  Ni  Ni137  1  0.569883  0.949299  0.643197  1
  Ni  Ni138  1  0.979967  0.218596  0.600840  1
  Ni  Ni139  1  0.480693  0.218106  0.601385  1
  Ni  Ni140  1  0.777016  0.080958  0.622864  1
  Ni  Ni141  1  0.073628  0.933265  0.644425  1
  Ni  Ni142  1  0.491749  0.552994  0.626183  1
  Ni  Ni143  1  0.788442  0.416882  0.646835  1
  Ni  Ni144  1  0.195592  0.693070  0.605970  1
  Ni  Ni145  1  0.548502  0.766753  0.594284  1
  Ni  Ni146  1  0.845260  0.631752  0.614961  1
  Ni  Ni147  1  0.142973  0.481652  0.637804  1
  Ni  Ni148  1  0.219990  0.864143  0.654757  1
  Ni  Ni149  1  0.626583  0.151556  0.611710  1
  Ni  Ni150  1  0.922844  0.006050  0.633503  1
  Ni  Ni151  1  0.170412  0.990732  0.707003  1
  Ni  Ni152  1  0.584025  0.278365  0.667076  1
  Ni  Ni153  1  0.878999  0.139201  0.688079  1
  Ni  Ni154  1  0.163201  0.658233  0.684774  1
  Ni  Ni155  1  0.462547  0.521620  0.701725  1
  Ni  Ni156  1  0.865061  0.806083  0.664887  1
  Ni  Ni157  1  0.369363  0.791013  0.663489  1
  Ni  Ni158  1  0.666383  0.659135  0.684276  1
  Ni  Ni159  1  0.961677  0.496760  0.704044  1
  Ni  Ni160  1  0.388410  0.122624  0.685951  1
  Ni  Ni161  1  0.685184  0.990455  0.706949  1
  Ni  Ni162  1  0.086953  0.268900  0.667489  1
  Ni  Ni163  1  0.437674  0.344986  0.656859  1
  Ni  Ni164  1  0.734510  0.209895  0.677831  1
  Ni  Ni165  1  0.028176  0.065799  0.698280  1
  Ni  Ni166  1  0.108703  0.428721  0.714321  1
  Ni  Ni167  1  0.517321  0.728081  0.673134  1
  Ni  Ni168  1  0.814339  0.580268  0.694999  1
