# generated using pymatgen
data_ZrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39293767
_cell_length_b   22.49849412
_cell_length_c   50.23791597
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi3
_chemical_formula_sum   'Zr42 Ni126'
_cell_volume   4965.23841462
_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  0.753250  0.251374  0.322268  1
  Zr  Zr2  1  0.753250  0.035114  0.280799  1
  Zr  Zr3  1  0.753250  0.651983  0.301679  1
  Zr  Zr4  1  0.253250  0.122258  0.330601  1
  Zr  Zr5  1  0.253250  0.916177  0.286476  1
  Zr  Zr6  1  0.253250  0.517330  0.308220  1
  Zr  Zr7  1  0.753250  0.069227  0.387348  1
  Zr  Zr8  1  0.753250  0.858650  0.345178  1
  Zr  Zr9  1  0.753250  0.463786  0.365805  1
  Zr  Zr10  1  0.253250  0.938968  0.394033  1
  Zr  Zr11  1  0.253250  0.729248  0.351922  1
  Zr  Zr12  1  0.253250  0.334360  0.372631  1
  Zr  Zr13  1  0.753250  0.884661  0.449353  1
  Zr  Zr14  1  0.753250  0.673366  0.406983  1
  Zr  Zr15  1  0.753250  0.279733  0.427456  1
  Zr  Zr16  1  0.253250  0.754363  0.455907  1
  Zr  Zr17  1  0.253250  0.544626  0.412983  1
  Zr  Zr18  1  0.253250  0.149915  0.434435  1
  Zr  Zr19  1  0.753250  0.700095  0.511081  1
  Zr  Zr20  1  0.753250  0.490209  0.470060  1
  Zr  Zr21  1  0.753250  0.095734  0.490444  1
  Zr  Zr22  1  0.253250  0.570388  0.517551  1
  Zr  Zr23  1  0.253250  0.360502  0.476529  1
  Zr  Zr24  1  0.253250  0.964862  0.497166  1
  Zr  Zr25  1  0.753250  0.515970  0.574627  1
  Zr  Zr26  1  0.753250  0.306234  0.531703  1
  Zr  Zr27  1  0.753250  0.910682  0.553176  1
  Zr  Zr28  1  0.253250  0.387231  0.580627  1
  Zr  Zr29  1  0.253250  0.175935  0.538258  1
  Zr  Zr30  1  0.253250  0.780864  0.560155  1
  Zr  Zr31  1  0.753250  0.331348  0.635688  1
  Zr  Zr32  1  0.753250  0.121628  0.593578  1
  Zr  Zr33  1  0.753250  0.726237  0.614979  1
  Zr  Zr34  1  0.253250  0.201946  0.642432  1
  Zr  Zr35  1  0.253250  0.991369  0.600262  1
  Zr  Zr36  1  0.253250  0.596811  0.621805  1
  Zr  Zr37  1  0.753250  0.144420  0.701135  1
  Zr  Zr38  1  0.753250  0.938339  0.657010  1
  Zr  Zr39  1  0.753250  0.543266  0.679390  1
  Zr  Zr40  1  0.253250  0.025483  0.706811  1
  Zr  Zr41  1  0.253250  0.809223  0.665342  1
  Zr  Zr42  1  0.253250  0.408614  0.685932  1
  Ni  Ni43  1  0.753250  0.348338  0.293563  1
  Ni  Ni44  1  0.753250  0.949733  0.314488  1
  Ni  Ni45  1  0.753250  0.557665  0.333617  1
  Ni  Ni46  1  0.253250  0.406806  0.290742  1
  Ni  Ni47  1  0.253250  0.016177  0.311120  1
  Ni  Ni48  1  0.253250  0.623647  0.330018  1
  Ni  Ni49  1  0.253250  0.213588  0.299106  1
  Ni  Ni50  1  0.253250  0.823490  0.319502  1
  Ni  Ni51  1  0.253250  0.612759  0.278862  1
  Ni  Ni52  1  0.753250  0.143021  0.302302  1
  Ni  Ni53  1  0.753250  0.754779  0.324133  1
  Ni  Ni54  1  0.753250  0.543980  0.282610  1
  Ni  Ni55  1  0.753250  0.052401  0.334023  1
  Ni  Ni56  1  0.753250  0.845908  0.293330  1
  Ni  Ni57  1  0.753250  0.449318  0.312803  1
  Ni  Ni58  1  0.253250  0.319398  0.319521  1
  Ni  Ni59  1  0.253250  0.105738  0.279463  1
  Ni  Ni60  1  0.253250  0.719247  0.300043  1
  Ni  Ni61  1  0.753250  0.160927  0.355148  1
  Ni  Ni62  1  0.753250  0.766753  0.377358  1
  Ni  Ni63  1  0.753250  0.372176  0.397559  1
  Ni  Ni64  1  0.253250  0.228456  0.351689  1
  Ni  Ni65  1  0.253250  0.834295  0.373201  1
  Ni  Ni66  1  0.253250  0.439547  0.393835  1
  Ni  Ni67  1  0.253250  0.030326  0.361980  1
  Ni  Ni68  1  0.253250  0.635939  0.381653  1
  Ni  Ni69  1  0.253250  0.424498  0.339696  1
  Ni  Ni70  1  0.753250  0.963868  0.365728  1
  Ni  Ni71  1  0.753250  0.569261  0.385334  1
  Ni  Ni72  1  0.753250  0.358114  0.343136  1
  Ni  Ni73  1  0.753250  0.870551  0.397587  1
  Ni  Ni74  1  0.753250  0.660519  0.354266  1
  Ni  Ni75  1  0.753250  0.265366  0.374846  1
  Ni  Ni76  1  0.253250  0.137495  0.382618  1
  Ni  Ni77  1  0.253250  0.927138  0.340402  1
  Ni  Ni78  1  0.253250  0.531847  0.360346  1
  Ni  Ni79  1  0.753250  0.977489  0.418625  1
  Ni  Ni80  1  0.753250  0.582088  0.438537  1
  Ni  Ni81  1  0.753250  0.188388  0.459292  1
  Ni  Ni82  1  0.253250  0.044030  0.414617  1
  Ni  Ni83  1  0.253250  0.649109  0.434802  1
  Ni  Ni84  1  0.253250  0.254978  0.455679  1
  Ni  Ni85  1  0.253250  0.845949  0.424500  1
  Ni  Ni86  1  0.253250  0.452426  0.444864  1
  Ni  Ni87  1  0.253250  0.241755  0.402988  1
  Ni  Ni88  1  0.753250  0.779268  0.428149  1
  Ni  Ni89  1  0.753250  0.385381  0.448642  1
  Ni  Ni90  1  0.753250  0.175209  0.406469  1
  Ni  Ni91  1  0.753250  0.685635  0.459118  1
  Ni  Ni92  1  0.753250  0.476162  0.418010  1
  Ni  Ni93  1  0.753250  0.081800  0.438817  1
  Ni  Ni94  1  0.253250  0.952832  0.445466  1
  Ni  Ni95  1  0.253250  0.742456  0.403862  1
  Ni  Ni96  1  0.253250  0.348613  0.424609  1
  Ni  Ni97  1  0.753250  0.792699  0.480657  1
  Ni  Ni98  1  0.753250  0.398581  0.501367  1
  Ni  Ni99  1  0.753250  1.003571  0.522051  1
  Ni  Ni100  1  0.253250  0.859246  0.477087  1
  Ni  Ni101  1  0.253250  0.465404  0.497603  1
  Ni  Ni102  1  0.253250  0.070065  0.518002  1
  Ni  Ni103  1  0.253250  0.662015  0.486243  1
  Ni  Ni104  1  0.253250  0.267898  0.506953  1
  Ni  Ni105  1  0.253250  0.057026  0.465559  1
  Ni  Ni106  1  0.753250  0.595192  0.490007  1
  Ni  Ni107  1  0.753250  0.201350  0.510523  1
  Ni  Ni108  1  0.753250  0.990532  0.469608  1
  Ni  Ni109  1  0.753250  0.501954  0.522308  1
  Ni  Ni110  1  0.753250  0.292004  0.479691  1
  Ni  Ni111  1  0.753250  0.896661  0.501292  1
  Ni  Ni112  1  0.253250  0.768593  0.507919  1
  Ni  Ni113  1  0.253250  0.558642  0.465302  1
  Ni  Ni114  1  0.253250  0.163935  0.486318  1
  Ni  Ni115  1  0.753250  0.608171  0.542746  1
  Ni  Ni116  1  0.753250  0.214648  0.563111  1
  Ni  Ni117  1  0.753250  0.818841  0.584623  1
  Ni  Ni118  1  0.253250  0.675215  0.538968  1
  Ni  Ni119  1  0.253250  0.281329  0.559461  1
  Ni  Ni120  1  0.253250  0.885388  0.581141  1
  Ni  Ni121  1  0.253250  0.478508  0.549073  1
  Ni  Ni122  1  0.253250  0.083108  0.568985  1
  Ni  Ni123  1  0.253250  0.872209  0.528318  1
  Ni  Ni124  1  0.753250  0.411487  0.552809  1
  Ni  Ni125  1  0.753250  0.016567  0.572993  1
  Ni  Ni126  1  0.753250  0.805619  0.531931  1
  Ni  Ni127  1  0.753250  0.318140  0.583748  1
  Ni  Ni128  1  0.753250  0.107764  0.542144  1
  Ni  Ni129  1  0.753250  0.711984  0.563001  1
  Ni  Ni130  1  0.253250  0.584435  0.569600  1
  Ni  Ni131  1  0.253250  0.374961  0.528493  1
  Ni  Ni132  1  0.253250  0.978796  0.548793  1
  Ni  Ni133  1  0.753250  0.424657  0.605957  1
  Ni  Ni134  1  0.753250  0.030270  0.625630  1
  Ni  Ni135  1  0.753250  0.636099  0.647914  1
  Ni  Ni136  1  0.253250  0.491336  0.602276  1
  Ni  Ni137  1  0.253250  0.096728  0.621882  1
  Ni  Ni138  1  0.253250  0.702483  0.644474  1
  Ni  Ni139  1  0.253250  0.293844  0.610252  1
  Ni  Ni140  1  0.253250  0.899669  0.632462  1
  Ni  Ni141  1  0.253250  0.688421  0.590051  1
  Ni  Ni142  1  0.753250  0.226302  0.614410  1
  Ni  Ni143  1  0.753250  0.832140  0.635921  1
  Ni  Ni144  1  0.753250  0.621050  0.593775  1
  Ni  Ni145  1  0.753250  0.133458  0.647208  1
  Ni  Ni146  1  0.753250  0.923102  0.604992  1
  Ni  Ni147  1  0.753250  0.528749  0.627264  1
  Ni  Ni148  1  0.253250  0.400078  0.633344  1
  Ni  Ni149  1  0.253250  0.190046  0.590023  1
  Ni  Ni150  1  0.253250  0.795230  0.612764  1
  Ni  Ni151  1  0.753250  0.237106  0.668108  1
  Ni  Ni152  1  0.753250  0.847008  0.688504  1
  Ni  Ni153  1  0.753250  0.447838  0.708748  1
  Ni  Ni154  1  0.253250  0.305817  0.663477  1
  Ni  Ni155  1  0.253250  0.917576  0.685308  1
  Ni  Ni156  1  0.253250  0.516617  0.705000  1
  Ni  Ni157  1  0.253250  0.110863  0.673122  1
  Ni  Ni158  1  0.253250  0.712259  0.694047  1
  Ni  Ni159  1  0.253250  0.502932  0.653993  1
  Ni  Ni160  1  0.753250  0.044420  0.676490  1
  Ni  Ni161  1  0.753250  0.653791  0.696869  1
  Ni  Ni162  1  0.753250  0.436950  0.657592  1
  Ni  Ni163  1  0.753250  0.954858  0.708147  1
  Ni  Ni164  1  0.753250  0.741199  0.668089  1
  Ni  Ni165  1  0.753250  0.341350  0.687567  1
  Ni  Ni166  1  0.253250  0.214688  0.694280  1
  Ni  Ni167  1  0.253250  0.008195  0.653587  1
  Ni  Ni168  1  0.253250  0.611278  0.674807  1
