# generated using pymatgen
data_ZrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23862053
_cell_length_b   15.83378903
_cell_length_c   48.72735663
_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   4041.7983896
_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  0.254035  0.152784  0.279138  1
  Zr  Zr2  1  0.254035  0.365348  0.331627  1
  Zr  Zr3  1  0.754035  0.758946  0.304648  1
  Zr  Zr4  1  0.754035  0.308792  0.280625  1
  Zr  Zr5  1  0.754035  0.530307  0.331915  1
  Zr  Zr6  1  0.254035  0.915740  0.303971  1
  Zr  Zr7  1  0.754035  0.974611  0.357162  1
  Zr  Zr8  1  0.754035  0.196236  0.408246  1
  Zr  Zr9  1  0.254035  0.585655  0.382959  1
  Zr  Zr10  1  0.254035  0.140433  0.357484  1
  Zr  Zr11  1  0.254035  0.362981  0.408511  1
  Zr  Zr12  1  0.754035  0.752551  0.382513  1
  Zr  Zr13  1  0.254035  0.808027  0.433611  1
  Zr  Zr14  1  0.254035  0.029633  0.485300  1
  Zr  Zr15  1  0.754035  0.418673  0.459727  1
  Zr  Zr16  1  0.754035  0.973874  0.433930  1
  Zr  Zr17  1  0.754035  0.195716  0.485558  1
  Zr  Zr18  1  0.254035  0.585339  0.459790  1
  Zr  Zr19  1  0.754035  0.641136  0.510957  1
  Zr  Zr20  1  0.754035  0.862978  0.562585  1
  Zr  Zr21  1  0.254035  0.251513  0.536725  1
  Zr  Zr22  1  0.254035  0.807219  0.511215  1
  Zr  Zr23  1  0.254035  0.028825  0.562904  1
  Zr  Zr24  1  0.754035  0.418179  0.536788  1
  Zr  Zr25  1  0.254035  0.473871  0.588004  1
  Zr  Zr26  1  0.254035  0.696419  0.639031  1
  Zr  Zr27  1  0.754035  0.084300  0.614002  1
  Zr  Zr28  1  0.754035  0.640616  0.588269  1
  Zr  Zr29  1  0.754035  0.862241  0.639353  1
  Zr  Zr30  1  0.254035  0.251197  0.613556  1
  Zr  Zr31  1  0.754035  0.306544  0.664600  1
  Zr  Zr32  1  0.754035  0.528059  0.715890  1
  Zr  Zr33  1  0.254035  0.921112  0.692544  1
  Zr  Zr34  1  0.254035  0.471504  0.664888  1
  Zr  Zr35  1  0.254035  0.684068  0.717377  1
  Zr  Zr36  1  0.754035  0.077906  0.691867  1
  Ni  Ni37  1  0.007436  0.060000  0.317584  1
  Ni  Ni38  1  0.505659  0.451528  0.292908  1
  Ni  Ni39  1  0.505050  0.670578  0.343231  1
  Ni  Ni40  1  0.254035  0.314023  0.283032  1
  Ni  Ni41  1  0.254035  0.532928  0.330999  1
  Ni  Ni42  1  0.754035  0.926252  0.306264  1
  Ni  Ni43  1  0.507808  0.224808  0.319161  1
  Ni  Ni44  1  0.005052  0.614152  0.293873  1
  Ni  Ni45  1  0.505110  0.012024  0.269440  1
  Ni  Ni46  1  0.754035  0.141485  0.282765  1
  Ni  Ni47  1  0.754035  0.362663  0.331211  1
  Ni  Ni48  1  0.254035  0.746972  0.307614  1
  Ni  Ni49  1  0.500635  0.060000  0.317584  1
  Ni  Ni50  1  1.002412  0.451528  0.292908  1
  Ni  Ni51  1  1.003021  0.670578  0.343231  1
  Ni  Ni52  1  1.000263  0.224808  0.319161  1
  Ni  Ni53  1  0.503019  0.614152  0.293873  1
  Ni  Ni54  1  1.002961  0.012024  0.269440  1
  Ni  Ni55  1  0.499533  0.891668  0.394751  1
  Ni  Ni56  1  1.000216  0.280355  0.369621  1
  Ni  Ni57  1  1.000297  0.502762  0.421049  1
  Ni  Ni58  1  0.754035  0.141113  0.356234  1
  Ni  Ni59  1  0.754035  0.363309  0.408347  1
  Ni  Ni60  1  0.254035  0.752538  0.381618  1
  Ni  Ni61  1  0.008225  0.056634  0.395709  1
  Ni  Ni62  1  0.508921  0.445931  0.370425  1
  Ni  Ni63  1  0.007292  0.835366  0.343826  1
  Ni  Ni64  1  0.254035  0.973247  0.356070  1
  Ni  Ni65  1  0.254035  0.195935  0.408716  1
  Ni  Ni66  1  0.754035  0.585569  0.383121  1
  Ni  Ni67  1  0.008538  0.891668  0.394751  1
  Ni  Ni68  1  0.507855  0.280355  0.369621  1
  Ni  Ni69  1  0.507774  0.502762  0.421049  1
  Ni  Ni70  1  0.499846  0.056634  0.395709  1
  Ni  Ni71  1  0.999150  0.445931  0.370425  1
  Ni  Ni72  1  0.500779  0.835366  0.343826  1
  Ni  Ni73  1  1.000656  0.725253  0.472155  1
  Ni  Ni74  1  0.500543  0.113462  0.446573  1
  Ni  Ni75  1  0.500518  0.335638  0.497967  1
  Ni  Ni76  1  0.254035  0.974416  0.433758  1
  Ni  Ni77  1  0.254035  0.196434  0.485246  1
  Ni  Ni78  1  0.754035  0.586128  0.459496  1
  Ni  Ni79  1  0.507423  0.890065  0.472865  1
  Ni  Ni80  1  0.007497  0.278763  0.447294  1
  Ni  Ni81  1  0.507546  0.668602  0.421494  1
  Ni  Ni82  1  0.754035  0.807549  0.434155  1
  Ni  Ni83  1  0.754035  0.028872  0.485640  1
  Ni  Ni84  1  0.254035  0.417949  0.460023  1
  Ni  Ni85  1  0.507415  0.725253  0.472155  1
  Ni  Ni86  1  0.007528  0.113462  0.446573  1
  Ni  Ni87  1  0.007553  0.335638  0.497967  1
  Ni  Ni88  1  1.000648  0.890065  0.472865  1
  Ni  Ni89  1  0.500574  0.278763  0.447294  1
  Ni  Ni90  1  1.000525  0.668602  0.421494  1
  Ni  Ni91  1  0.500574  0.558089  0.549221  1
  Ni  Ni92  1  1.000648  0.946787  0.523650  1
  Ni  Ni93  1  1.000525  0.168250  0.575021  1
  Ni  Ni94  1  0.754035  0.807980  0.510875  1
  Ni  Ni95  1  0.754035  0.029302  0.562360  1
  Ni  Ni96  1  0.254035  0.418903  0.536492  1
  Ni  Ni97  1  0.007528  0.723389  0.549942  1
  Ni  Ni98  1  0.507415  0.111599  0.524360  1
  Ni  Ni99  1  0.007553  0.501214  0.498548  1
  Ni  Ni100  1  0.254035  0.640417  0.511269  1
  Ni  Ni101  1  0.254035  0.862436  0.562757  1
  Ni  Ni102  1  0.754035  0.250724  0.537019  1
  Ni  Ni103  1  0.007497  0.558089  0.549221  1
  Ni  Ni104  1  0.507423  0.946787  0.523650  1
  Ni  Ni105  1  0.507546  0.168250  0.575021  1
  Ni  Ni106  1  0.500543  0.723389  0.549942  1
  Ni  Ni107  1  1.000656  0.111599  0.524360  1
  Ni  Ni108  1  0.500518  0.501214  0.498548  1
  Ni  Ni109  1  0.999150  0.390921  0.626090  1
  Ni  Ni110  1  0.499846  0.780218  0.600806  1
  Ni  Ni111  1  0.500779  0.001485  0.652689  1
  Ni  Ni112  1  0.254035  0.640916  0.587799  1
  Ni  Ni113  1  0.254035  0.863605  0.640445  1
  Ni  Ni114  1  0.754035  0.251283  0.613394  1
  Ni  Ni115  1  0.507855  0.556497  0.626894  1
  Ni  Ni116  1  0.008538  0.945184  0.601764  1
  Ni  Ni117  1  0.507774  0.334089  0.575465  1
  Ni  Ni118  1  0.754035  0.473542  0.588168  1
  Ni  Ni119  1  0.754035  0.695739  0.640281  1
  Ni  Ni120  1  0.254035  0.084314  0.614897  1
  Ni  Ni121  1  0.508921  0.390921  0.626090  1
  Ni  Ni122  1  0.008225  0.780218  0.600806  1
  Ni  Ni123  1  0.007292  0.001485  0.652689  1
  Ni  Ni124  1  1.000216  0.556497  0.626894  1
  Ni  Ni125  1  0.499533  0.945184  0.601764  1
  Ni  Ni126  1  1.000297  0.334089  0.575465  1
  Ni  Ni127  1  0.503019  0.222699  0.702642  1
  Ni  Ni128  1  1.000263  0.612043  0.677354  1
  Ni  Ni129  1  1.002961  0.824828  0.727075  1
  Ni  Ni130  1  0.754035  0.474189  0.665304  1
  Ni  Ni131  1  0.754035  0.695367  0.713750  1
  Ni  Ni132  1  0.254035  0.089880  0.688901  1
  Ni  Ni133  1  1.002412  0.385324  0.703607  1
  Ni  Ni134  1  0.500635  0.776852  0.678931  1
  Ni  Ni135  1  1.003021  0.166274  0.653284  1
  Ni  Ni136  1  0.254035  0.303924  0.665516  1
  Ni  Ni137  1  0.254035  0.522829  0.713483  1
  Ni  Ni138  1  0.754035  0.910599  0.690251  1
  Ni  Ni139  1  0.005052  0.222699  0.702642  1
  Ni  Ni140  1  0.507808  0.612043  0.677354  1
  Ni  Ni141  1  0.505110  0.824828  0.727075  1
  Ni  Ni142  1  0.505659  0.385324  0.703607  1
  Ni  Ni143  1  0.007436  0.776852  0.678931  1
  Ni  Ni144  1  0.505050  0.166274  0.653284  1
