# generated using pymatgen
data_ZrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10007414
_cell_length_b   14.16799562
_cell_length_c   48.60886917
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.48051152
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi3
_chemical_formula_sum   'Zr30 Ni90'
_cell_volume   3453.33841627
_cell_formula_units_Z   30
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  0.653389  0.712173  0.322654  1
  Zr  Zr2  1  0.945024  0.130454  0.260385  1
  Zr  Zr3  1  0.799622  0.420540  0.288911  1
  Zr  Zr4  1  0.063336  0.894201  0.310943  1
  Zr  Zr5  1  0.915822  0.188667  0.340956  1
  Zr  Zr6  1  0.211558  0.596845  0.279925  1
  Zr  Zr7  1  0.209748  0.600120  0.412567  1
  Zr  Zr8  1  0.506220  0.006957  0.353214  1
  Zr  Zr9  1  0.357956  0.303586  0.382761  1
  Zr  Zr10  1  0.619558  0.780605  0.401368  1
  Zr  Zr11  1  0.470911  0.077906  0.432056  1
  Zr  Zr12  1  0.768190  0.483387  0.370984  1
  Zr  Zr13  1  0.763933  0.492385  0.503332  1
  Zr  Zr14  1  0.061267  0.897310  0.443425  1
  Zr  Zr15  1  0.912516  0.194938  0.473755  1
  Zr  Zr16  1  0.173664  0.672852  0.491670  1
  Zr  Zr17  1  0.024914  0.970481  0.522000  1
  Zr  Zr18  1  0.322247  0.375406  0.462094  1
  Zr  Zr19  1  0.317991  0.384404  0.594442  1
  Zr  Zr20  1  0.615270  0.789885  0.533369  1
  Zr  Zr21  1  0.466623  0.087185  0.564057  1
  Zr  Zr22  1  0.728225  0.564205  0.582664  1
  Zr  Zr23  1  0.579960  0.860834  0.612211  1
  Zr  Zr24  1  0.876433  0.267671  0.552858  1
  Zr  Zr25  1  0.874622  0.270946  0.685501  1
  Zr  Zr26  1  0.170358  0.679124  0.624470  1
  Zr  Zr27  1  0.022844  0.973590  0.654482  1
  Zr  Zr28  1  0.286558  0.447251  0.676515  1
  Zr  Zr29  1  0.141156  0.737337  0.705041  1
  Zr  Zr30  1  0.432791  0.155618  0.642771  1
  Ni  Ni31  1  0.874847  0.772648  0.277126  1
  Ni  Ni32  1  0.728246  0.066552  0.306294  1
  Ni  Ni33  1  0.582433  0.360412  0.336087  1
  Ni  Ni34  1  0.561948  0.897177  0.308971  1
  Ni  Ni35  1  0.414777  0.190947  0.338898  1
  Ni  Ni36  1  0.707073  0.605881  0.281746  1
  Ni  Ni37  1  0.282555  0.956845  0.265944  1
  Ni  Ni38  1  0.138264  0.247760  0.295106  1
  Ni  Ni39  1  0.991950  0.539139  0.324839  1
  Ni  Ni40  1  0.155570  0.707763  0.322925  1
  Ni  Ni41  1  0.450139  0.120391  0.265273  1
  Ni  Ni42  1  0.303594  0.412488  0.295034  1
  Ni  Ni43  1  0.371508  0.772650  0.277076  1
  Ni  Ni44  1  0.225367  0.066522  0.306255  1
  Ni  Ni45  1  0.076976  0.360295  0.336064  1
  Ni  Ni46  1  0.783292  0.956855  0.265942  1
  Ni  Ni47  1  0.634341  0.247809  0.295115  1
  Ni  Ni48  1  0.488868  0.539252  0.324841  1
  Ni  Ni49  1  0.430097  0.654526  0.367355  1
  Ni  Ni50  1  0.282068  0.951758  0.398366  1
  Ni  Ni51  1  0.133642  0.249284  0.428408  1
  Ni  Ni52  1  0.118791  0.782305  0.400410  1
  Ni  Ni53  1  0.970056  0.079743  0.430911  1
  Ni  Ni54  1  0.267499  0.484985  0.369028  1
  Ni  Ni55  1  0.846602  0.835340  0.356355  1
  Ni  Ni56  1  0.696722  0.132338  0.386973  1
  Ni  Ni57  1  0.547221  0.429350  0.416631  1
  Ni  Ni58  1  0.710309  0.598824  0.413718  1
  Ni  Ni59  1  1.006737  0.005630  0.354465  1
  Ni  Ni60  1  0.858483  0.302281  0.384230  1
  Ni  Ni61  1  0.934497  0.654359  0.367344  1
  Ni  Ni62  1  0.785548  0.951559  0.398349  1
  Ni  Ni63  1  0.636594  0.249085  0.428398  1
  Ni  Ni64  1  0.337965  0.835529  0.356405  1
  Ni  Ni65  1  0.190594  0.132494  0.387006  1
  Ni  Ni66  1  0.043240  0.429531  0.416648  1
  Ni  Ni67  1  0.984473  0.546753  0.457988  1
  Ni  Ni68  1  0.835812  0.843932  0.488384  1
  Ni  Ni69  1  0.687232  0.141431  0.518901  1
  Ni  Ni70  1  0.673043  0.674252  0.490749  1
  Ni  Ni71  1  0.524239  0.971982  0.521122  1
  Ni  Ni72  1  0.821596  0.376861  0.460852  1
  Ni  Ni73  1  0.398948  0.726360  0.446525  1
  Ni  Ni74  1  0.250368  0.023859  0.477042  1
  Ni  Ni75  1  0.101707  0.321038  0.507438  1
  Ni  Ni76  1  0.264584  0.490929  0.504573  1
  Ni  Ni77  1  0.561941  0.895809  0.444304  1
  Ni  Ni78  1  0.413138  0.193539  0.474677  1
  Ni  Ni79  1  0.488510  0.546536  0.457977  1
  Ni  Ni80  1  0.340180  0.843716  0.488371  1
  Ni  Ni81  1  0.191346  0.141220  0.518888  1
  Ni  Ni82  1  0.894834  0.726571  0.446537  1
  Ni  Ni83  1  0.746000  0.024075  0.477054  1
  Ni  Ni84  1  0.597670  0.321255  0.507448  1
  Ni  Ni85  1  0.538959  0.438441  0.548794  1
  Ni  Ni86  1  0.389458  0.735453  0.578453  1
  Ni  Ni87  1  0.239579  0.032451  0.609070  1
  Ni  Ni88  1  0.227697  0.565510  0.581196  1
  Ni  Ni89  1  0.079443  0.862160  0.610960  1
  Ni  Ni90  1  0.375872  0.268967  0.551708  1
  Ni  Ni91  1  0.952539  0.618507  0.537018  1
  Ni  Ni92  1  0.804112  0.916032  0.567060  1
  Ni  Ni93  1  0.656083  0.213265  0.598071  1
  Ni  Ni94  1  0.818681  0.382806  0.596397  1
  Ni  Ni95  1  0.116125  0.788048  0.534514  1
  Ni  Ni96  1  0.967389  0.085486  0.565016  1
  Ni  Ni97  1  0.042940  0.438260  0.548777  1
  Ni  Ni98  1  0.895587  0.735297  0.578420  1
  Ni  Ni99  1  0.748215  0.032262  0.609021  1
  Ni  Ni100  1  0.449586  0.618706  0.537027  1
  Ni  Ni101  1  0.300633  0.916232  0.567077  1
  Ni  Ni102  1  0.151683  0.213432  0.598081  1
  Ni  Ni103  1  0.094231  0.328652  0.640586  1
  Ni  Ni104  1  0.947917  0.620031  0.670320  1
  Ni  Ni105  1  0.803626  0.910946  0.699482  1
  Ni  Ni106  1  0.782586  0.455303  0.670391  1
  Ni  Ni107  1  0.636041  0.747399  0.700152  1
  Ni  Ni108  1  0.930610  0.160028  0.642501  1
  Ni  Ni109  1  0.503747  0.507379  0.629339  1
  Ni  Ni110  1  0.357934  0.801239  0.659132  1
  Ni  Ni111  1  0.211333  0.095143  0.688300  1
  Ni  Ni112  1  0.379108  0.261910  0.683680  1
  Ni  Ni113  1  0.671403  0.676844  0.626527  1
  Ni  Ni114  1  0.524233  0.970614  0.656455  1
  Ni  Ni115  1  0.597312  0.328539  0.640584  1
  Ni  Ni116  1  0.451839  0.619981  0.670311  1
  Ni  Ni117  1  0.302889  0.910936  0.699484  1
  Ni  Ni118  1  0.009204  0.507496  0.629362  1
  Ni  Ni119  1  0.860814  0.801269  0.659170  1
  Ni  Ni120  1  0.714672  0.095141  0.688350  1
