# generated using pymatgen
data_ZrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38221161
_cell_length_b   18.50094558
_cell_length_c   50.11913108
_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   'Zr36 Ni108'
_cell_volume   4063.41148726
_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  0.721399  0.727811  0.325439  1
  Zr  Zr2  1  0.827137  0.462064  0.296900  1
  Zr  Zr3  1  0.765462  0.182056  0.272187  1
  Zr  Zr4  1  0.190866  0.760632  0.261053  1
  Zr  Zr5  1  0.279725  0.303909  0.314763  1
  Zr  Zr6  1  0.250371  0.041256  0.284875  1
  Zr  Zr7  1  0.749823  0.527712  0.402453  1
  Zr  Zr8  1  0.763235  0.261580  0.376544  1
  Zr  Zr9  1  0.746077  0.993776  0.350604  1
  Zr  Zr10  1  0.240005  0.572793  0.339138  1
  Zr  Zr11  1  0.254122  0.108268  0.389971  1
  Zr  Zr12  1  0.238192  0.841203  0.364851  1
  Zr  Zr13  1  0.756331  0.332680  0.479508  1
  Zr  Zr14  1  0.752392  0.065570  0.453584  1
  Zr  Zr15  1  0.743144  0.797241  0.428452  1
  Zr  Zr16  1  0.259545  0.376824  0.415929  1
  Zr  Zr17  1  0.247136  0.913137  0.467486  1
  Zr  Zr18  1  0.245489  0.644330  0.442381  1
  Zr  Zr19  1  0.759545  0.137087  0.556464  1
  Zr  Zr20  1  0.745489  0.869581  0.530013  1
  Zr  Zr21  1  0.747136  0.600774  0.504907  1
  Zr  Zr22  1  0.256331  0.181231  0.492886  1
  Zr  Zr23  1  0.243144  0.716670  0.543942  1
  Zr  Zr24  1  0.252392  0.448341  0.518809  1
  Zr  Zr25  1  0.740005  0.941118  0.633256  1
  Zr  Zr26  1  0.738192  0.672708  0.607542  1
  Zr  Zr27  1  0.754122  0.405643  0.582423  1
  Zr  Zr28  1  0.249823  0.986199  0.569941  1
  Zr  Zr29  1  0.246077  0.520135  0.621789  1
  Zr  Zr30  1  0.263235  0.252331  0.595849  1
  Zr  Zr31  1  0.690866  0.753279  0.711341  1
  Zr  Zr32  1  0.750371  0.472655  0.687518  1
  Zr  Zr33  1  0.779725  0.210002  0.657631  1
  Zr  Zr34  1  0.221399  0.786100  0.646954  1
  Zr  Zr35  1  0.265462  0.331855  0.700207  1
  Zr  Zr36  1  0.327137  0.051847  0.675494  1
  Ni  Ni37  1  0.712819  0.829056  0.284990  1
  Ni  Ni38  1  0.912094  0.589571  0.269486  1
  Ni  Ni39  1  0.753815  0.088715  0.310571  1
  Ni  Ni40  1  0.223680  0.902663  0.275764  1
  Ni  Ni41  1  0.299769  0.438969  0.326943  1
  Ni  Ni42  1  0.264022  0.169893  0.303072  1
  Ni  Ni43  1  0.211238  0.670113  0.300866  1
  Ni  Ni44  1  0.315921  0.401678  0.276701  1
  Ni  Ni45  1  0.240865  0.939870  0.324305  1
  Ni  Ni46  1  0.739607  0.596458  0.314566  1
  Ni  Ni47  1  0.783660  0.319946  0.286538  1
  Ni  Ni48  1  0.750249  0.036229  0.259789  1
  Ni  Ni49  1  0.683259  0.698451  0.276488  1
  Ni  Ni50  1  0.770822  0.222073  0.324193  1
  Ni  Ni51  1  0.738857  0.956067  0.298595  1
  Ni  Ni52  1  0.222634  0.806801  0.311135  1
  Ni  Ni53  1  0.359784  0.539381  0.286986  1
  Ni  Ni54  1  0.274895  0.265435  0.265130  1
  Ni  Ni55  1  0.739160  0.628150  0.365373  1
  Ni  Ni56  1  0.781945  0.361685  0.337125  1
  Ni  Ni57  1  0.742134  0.895938  0.389949  1
  Ni  Ni58  1  0.228809  0.705591  0.354345  1
  Ni  Ni59  1  0.260203  0.242089  0.404462  1
  Ni  Ni60  1  0.246601  0.974340  0.378579  1
  Ni  Ni61  1  0.255160  0.474798  0.377368  1
  Ni  Ni62  1  0.263140  0.205984  0.352461  1
  Ni  Ni63  1  0.240981  0.742253  0.403933  1
  Ni  Ni64  1  0.762180  0.395892  0.387825  1
  Ni  Ni65  1  0.755765  0.127652  0.361712  1
  Ni  Ni66  1  0.735965  0.861713  0.335897  1
  Ni  Ni67  1  0.756644  0.492719  0.350219  1
  Ni  Ni68  1  0.751419  0.028973  0.402165  1
  Ni  Ni69  1  0.736889  0.760550  0.377607  1
  Ni  Ni70  1  0.243904  0.608880  0.391275  1
  Ni  Ni71  1  0.270344  0.342462  0.364874  1
  Ni  Ni72  1  0.250213  0.072611  0.337658  1
  Ni  Ni73  1  0.756150  0.430619  0.440972  1
  Ni  Ni74  1  0.755346  0.163518  0.414782  1
  Ni  Ni75  1  0.745419  0.699393  0.466729  1
  Ni  Ni76  1  0.250216  0.509824  0.430264  1
  Ni  Ni77  1  0.252243  0.046759  0.481189  1
  Ni  Ni78  1  0.244177  0.777996  0.455865  1
  Ni  Ni79  1  0.257217  0.278618  0.454453  1
  Ni  Ni80  1  0.250969  0.010386  0.428795  1
  Ni  Ni81  1  0.248289  0.545782  0.480412  1
  Ni  Ni82  1  0.756139  0.199694  0.465152  1
  Ni  Ni83  1  0.747178  0.932306  0.439713  1
  Ni  Ni84  1  0.743919  0.663408  0.414712  1
  Ni  Ni85  1  0.758892  0.296325  0.427877  1
  Ni  Ni86  1  0.745863  0.832831  0.479158  1
  Ni  Ni87  1  0.747515  0.563645  0.453744  1
  Ni  Ni88  1  0.255408  0.413053  0.467479  1
  Ni  Ni89  1  0.254182  0.145497  0.441437  1
  Ni  Ni90  1  0.243702  0.877146  0.416313  1
  Ni  Ni91  1  0.757217  0.235293  0.517940  1
  Ni  Ni92  1  0.748289  0.968129  0.491982  1
  Ni  Ni93  1  0.750969  0.503525  0.543599  1
  Ni  Ni94  1  0.256139  0.314217  0.507241  1
  Ni  Ni95  1  0.243919  0.850503  0.557681  1
  Ni  Ni96  1  0.247178  0.581605  0.532680  1
  Ni  Ni97  1  0.256150  0.083292  0.531421  1
  Ni  Ni98  1  0.245419  0.814518  0.505665  1
  Ni  Ni99  1  0.255346  0.350393  0.557612  1
  Ni  Ni100  1  0.750216  1.004087  0.542130  1
  Ni  Ni101  1  0.744177  0.735915  0.516529  1
  Ni  Ni102  1  0.752243  0.467152  0.491205  1
  Ni  Ni103  1  0.755408  0.100858  0.504915  1
  Ni  Ni104  1  0.743702  0.636765  0.556080  1
  Ni  Ni105  1  0.754182  0.368414  0.530957  1
  Ni  Ni106  1  0.258892  0.217586  0.544516  1
  Ni  Ni107  1  0.247515  0.950266  0.518650  1
  Ni  Ni108  1  0.245863  0.681080  0.493235  1
  Ni  Ni109  1  0.755160  0.039113  0.595025  1
  Ni  Ni110  1  0.740981  0.771658  0.568460  1
  Ni  Ni111  1  0.763140  0.307927  0.619933  1
  Ni  Ni112  1  0.262180  0.118019  0.584569  1
  Ni  Ni113  1  0.235965  0.652198  0.636497  1
  Ni  Ni114  1  0.255765  0.386259  0.610682  1
  Ni  Ni115  1  0.239160  0.885761  0.607021  1
  Ni  Ni116  1  0.242134  0.617973  0.582445  1
  Ni  Ni117  1  0.281945  0.152226  0.635269  1
  Ni  Ni118  1  0.728809  0.808320  0.618049  1
  Ni  Ni119  1  0.746601  0.539571  0.593815  1
  Ni  Ni120  1  0.760203  0.271822  0.567931  1
  Ni  Ni121  1  0.743904  0.905031  0.581119  1
  Ni  Ni122  1  0.750213  0.441300  0.634736  1
  Ni  Ni123  1  0.770344  0.171449  0.607519  1
  Ni  Ni124  1  0.256644  0.021192  0.622175  1
  Ni  Ni125  1  0.236889  0.753361  0.594787  1
  Ni  Ni126  1  0.251419  0.484938  0.570229  1
  Ni  Ni127  1  0.711238  0.843798  0.671528  1
  Ni  Ni128  1  0.740865  0.574041  0.648089  1
  Ni  Ni129  1  0.815921  0.112234  0.695693  1
  Ni  Ni130  1  0.239607  0.917453  0.657827  1
  Ni  Ni131  1  0.250249  0.477682  0.712604  1
  Ni  Ni132  1  0.283660  0.193965  0.685856  1
  Ni  Ni133  1  0.212819  0.684855  0.687404  1
  Ni  Ni134  1  0.253815  0.425196  0.661823  1
  Ni  Ni135  1  0.412094  0.924340  0.702907  1
  Ni  Ni136  1  0.723680  0.611248  0.696630  1
  Ni  Ni137  1  0.764022  0.344018  0.669322  1
  Ni  Ni138  1  0.799769  0.074942  0.645451  1
  Ni  Ni139  1  0.722634  0.707110  0.661258  1
  Ni  Ni140  1  0.774895  0.248476  0.707264  1
  Ni  Ni141  1  0.859784  0.974530  0.685408  1
  Ni  Ni142  1  0.183259  0.815460  0.695906  1
  Ni  Ni143  1  0.238857  0.557844  0.673799  1
  Ni  Ni144  1  0.270822  0.291838  0.648200  1
