# generated using pymatgen
data_ZrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.68719558
_cell_length_b   6.81931161
_cell_length_c   46.86070272
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.27954907
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi3
_chemical_formula_sum   'Zr36 Ni108'
_cell_volume   4328.26167893
_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  0.246540  0.364956  0.298113  1
  Zr  Zr2  1  0.586586  0.147178  0.320113  1
  Zr  Zr3  1  0.930288  0.979808  0.347599  1
  Zr  Zr4  1  0.348665  0.890682  0.295441  1
  Zr  Zr5  1  0.697454  0.715159  0.316521  1
  Zr  Zr6  1  0.040380  0.510156  0.343624  1
  Zr  Zr7  1  0.272545  0.784229  0.370148  1
  Zr  Zr8  1  0.616854  0.587817  0.393795  1
  Zr  Zr9  1  0.959569  0.404591  0.418177  1
  Zr  Zr10  1  0.382447  0.309321  0.366681  1
  Zr  Zr11  1  0.725966  0.126668  0.389507  1
  Zr  Zr12  1  0.069748  0.936562  0.414058  1
  Zr  Zr13  1  0.303180  0.209851  0.441572  1
  Zr  Zr14  1  0.646477  0.016288  0.465537  1
  Zr  Zr15  1  0.989803  0.829814  0.489771  1
  Zr  Zr16  1  0.413883  0.740269  0.437456  1
  Zr  Zr17  1  0.757113  0.552623  0.461367  1
  Zr  Zr18  1  0.100611  0.361833  0.485611  1
  Zr  Zr19  1  0.333398  0.634867  0.513220  1
  Zr  Zr20  1  0.676895  0.444078  0.537464  1
  Zr  Zr21  1  0.020126  0.256432  0.561375  1
  Zr  Zr22  1  0.444206  0.166887  0.509060  1
  Zr  Zr23  1  0.787532  0.980413  0.533294  1
  Zr  Zr24  1  0.130829  0.786850  0.557259  1
  Zr  Zr25  1  0.364261  0.060138  0.584773  1
  Zr  Zr26  1  0.708043  0.870033  0.609324  1
  Zr  Zr27  1  0.051561  0.687380  0.632150  1
  Zr  Zr28  1  0.474440  0.592110  0.580654  1
  Zr  Zr29  1  0.817155  0.408884  0.605036  1
  Zr  Zr30  1  0.161464  0.212472  0.628683  1
  Zr  Zr31  1  0.393629  0.486545  0.655207  1
  Zr  Zr32  1  0.736555  0.281541  0.682311  1
  Zr  Zr33  1  0.085344  0.106019  0.703391  1
  Zr  Zr34  1  0.503721  0.016893  0.651232  1
  Zr  Zr35  1  0.847423  0.849523  0.678718  1
  Zr  Zr36  1  0.187469  0.631744  0.700718  1
  Ni  Ni37  1  0.254668  0.070470  0.334164  1
  Ni  Ni38  1  0.571628  0.455016  0.289349  1
  Ni  Ni39  1  0.914140  0.270918  0.311029  1
  Ni  Ni40  1  0.210429  0.404626  0.353889  1
  Ni  Ni41  1  0.513518  0.766979  0.309330  1
  Ni  Ni42  1  0.869876  0.606893  0.329765  1
  Ni  Ni43  1  0.366883  0.595918  0.331421  1
  Ni  Ni44  1  0.711999  0.415774  0.352147  1
  Ni  Ni45  1  0.027670  0.801008  0.307180  1
  Ni  Ni46  1  0.415444  0.263981  0.312532  1
  Ni  Ni47  1  0.760854  0.078178  0.334567  1
  Ni  Ni48  1  0.066235  0.458427  0.289663  1
  Ni  Ni49  1  0.429352  0.968564  0.346352  1
  Ni  Ni50  1  0.747192  0.369897  0.300520  1
  Ni  Ni51  1  0.085541  0.167857  0.322434  1
  Ni  Ni52  1  0.195156  0.696902  0.319279  1
  Ni  Ni53  1  0.542283  0.499301  0.342073  1
  Ni  Ni54  1  0.864103  0.907005  0.296625  1
  Ni  Ni55  1  0.286760  0.496268  0.405611  1
  Ni  Ni56  1  0.599681  0.872552  0.357910  1
  Ni  Ni57  1  0.942322  0.691525  0.382422  1
  Ni  Ni58  1  0.241423  0.836392  0.426070  1
  Ni  Ni59  1  0.554985  0.212487  0.376930  1
  Ni  Ni60  1  0.896989  0.031420  0.402399  1
  Ni  Ni61  1  0.400703  0.026820  0.401839  1
  Ni  Ni62  1  0.743366  0.838947  0.425140  1
  Ni  Ni63  1  0.056379  0.224733  0.378257  1
  Ni  Ni64  1  0.446217  0.687085  0.381131  1
  Ni  Ni65  1  0.788163  0.499200  0.405347  1
  Ni  Ni66  1  0.101882  0.885088  0.358146  1
  Ni  Ni67  1  0.461050  0.396975  0.417882  1
  Ni  Ni68  1  0.772620  0.779292  0.369429  1
  Ni  Ni69  1  0.117597  0.593476  0.394713  1
  Ni  Ni70  1  0.225021  0.125962  0.389652  1
  Ni  Ni71  1  0.569699  0.932993  0.413148  1
  Ni  Ni72  1  0.880869  0.324907  0.365540  1
  Ni  Ni73  1  0.316759  0.921563  0.477448  1
  Ni  Ni74  1  0.629448  0.302018  0.429802  1
  Ni  Ni75  1  0.973060  0.116389  0.454021  1
  Ni  Ni76  1  0.271778  0.261635  0.497476  1
  Ni  Ni77  1  0.585136  0.643251  0.449527  1
  Ni  Ni78  1  0.928170  0.456169  0.473933  1
  Ni  Ni79  1  0.430626  0.454609  0.473265  1
  Ni  Ni80  1  0.773784  0.266403  0.497236  1
  Ni  Ni81  1  0.086837  0.649943  0.449910  1
  Ni  Ni82  1  0.475384  0.113968  0.453339  1
  Ni  Ni83  1  0.818523  0.926082  0.477434  1
  Ni  Ni84  1  0.132070  0.309767  0.429807  1
  Ni  Ni85  1  0.490762  0.823359  0.489544  1
  Ni  Ni86  1  0.803263  0.208845  0.441950  1
  Ni  Ni87  1  0.147295  0.018560  0.466014  1
  Ni  Ni88  1  0.256445  0.552824  0.461275  1
  Ni  Ni89  1  0.600196  0.361005  0.485100  1
  Ni  Ni90  1  0.912678  0.747216  0.437669  1
  Ni  Ni91  1  0.347172  0.346758  0.548921  1
  Ni  Ni92  1  0.660225  0.730298  0.501596  1
  Ni  Ni93  1  0.003383  0.542092  0.525566  1
  Ni  Ni94  1  0.301939  0.686934  0.569024  1
  Ni  Ni95  1  0.615486  0.070619  0.521397  1
  Ni  Ni96  1  0.958625  0.882732  0.545492  1
  Ni  Ni97  1  0.460949  0.880312  0.544810  1
  Ni  Ni98  1  0.804561  0.694683  0.569029  1
  Ni  Ni99  1  0.117249  0.075137  0.521384  1
  Ni  Ni100  1  0.505839  0.540532  0.524898  1
  Ni  Ni101  1  0.848873  0.353449  0.549304  1
  Ni  Ni102  1  0.162231  0.735066  0.501355  1
  Ni  Ni103  1  0.521331  0.249485  0.561162  1
  Ni  Ni104  1  0.833813  0.635696  0.513731  1
  Ni  Ni105  1  0.177564  0.443877  0.537556  1
  Ni  Ni106  1  0.286713  0.978140  0.532817  1
  Ni  Ni107  1  0.630746  0.787855  0.556881  1
  Ni  Ni108  1  0.943247  0.173342  0.509287  1
  Ni  Ni109  1  0.377630  0.771967  0.620574  1
  Ni  Ni110  1  0.690643  0.157753  0.573692  1
  Ni  Ni111  1  0.033306  0.969881  0.596992  1
  Ni  Ni112  1  0.332127  0.111613  0.640685  1
  Ni  Ni113  1  0.645846  0.497501  0.593484  1
  Ni  Ni114  1  0.987792  0.309616  0.617700  1
  Ni  Ni115  1  0.491687  0.305176  0.616409  1
  Ni  Ni116  1  0.834328  0.124149  0.640921  1
  Ni  Ni117  1  0.147249  0.500432  0.593220  1
  Ni  Ni118  1  0.537019  0.965281  0.596432  1
  Ni  Ni119  1  0.879024  0.784214  0.621901  1
  Ni  Ni120  1  0.192586  0.160309  0.572761  1
  Ni  Ni121  1  0.553140  0.671794  0.633291  1
  Ni  Ni122  1  0.864309  0.063707  0.585683  1
  Ni  Ni123  1  0.208988  0.870739  0.609179  1
  Ni  Ni124  1  0.316412  0.403225  0.604118  1
  Ni  Ni125  1  0.661389  0.217408  0.629402  1
  Ni  Ni126  1  0.972958  0.599726  0.580949  1
  Ni  Ni127  1  0.406339  0.195693  0.691651  1
  Ni  Ni128  1  0.722010  0.580927  0.646684  1
  Ni  Ni129  1  0.067125  0.400783  0.667410  1
  Ni  Ni130  1  0.367774  0.538273  0.709168  1
  Ni  Ni131  1  0.673155  0.918523  0.664264  1
  Ni  Ni132  1  0.018565  0.732720  0.686299  1
  Ni  Ni133  1  0.519869  0.725783  0.687802  1
  Ni  Ni134  1  0.862381  0.541685  0.709482  1
  Ni  Ni135  1  0.179341  0.926231  0.664667  1
  Ni  Ni136  1  0.564133  0.389808  0.669066  1
  Ni  Ni137  1  0.920491  0.229722  0.689501  1
  Ni  Ni138  1  0.223580  0.592075  0.644943  1
  Ni  Ni139  1  0.569906  0.089696  0.702206  1
  Ni  Ni140  1  0.891726  0.497400  0.656758  1
  Ni  Ni141  1  0.238853  0.299799  0.679552  1
  Ni  Ni142  1  0.348468  0.828844  0.676397  1
  Ni  Ni143  1  0.686816  0.626804  0.698312  1
  Ni  Ni144  1  0.004656  0.028136  0.652479  1
