# generated using pymatgen
data_ZrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29365792
_cell_length_b   22.90955539
_cell_length_c   47.44816201
_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   4667.2761315
_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  0.752535  0.343340  0.314562  1
  Zr  Zr2  1  0.752535  0.126809  0.271468  1
  Zr  Zr3  1  0.752535  0.741530  0.292771  1
  Zr  Zr4  1  0.252535  0.211719  0.322910  1
  Zr  Zr5  1  0.252535  0.005192  0.278324  1
  Zr  Zr6  1  0.252535  0.607861  0.299847  1
  Zr  Zr7  1  0.752535  0.160153  0.383424  1
  Zr  Zr8  1  0.752535  0.949668  0.338235  1
  Zr  Zr9  1  0.752535  0.554807  0.360403  1
  Zr  Zr10  1  0.252535  0.028922  0.390969  1
  Zr  Zr11  1  0.252535  0.818614  0.345810  1
  Zr  Zr12  1  0.252535  0.423632  0.367591  1
  Zr  Zr13  1  0.752535  0.975594  0.449714  1
  Zr  Zr14  1  0.752535  0.764675  0.404670  1
  Zr  Zr15  1  0.752535  0.370645  0.426539  1
  Zr  Zr16  1  0.252535  0.844300  0.456973  1
  Zr  Zr17  1  0.252535  0.634254  0.411538  1
  Zr  Zr18  1  0.252535  0.239794  0.434081  1
  Zr  Zr19  1  0.752535  0.791224  0.516138  1
  Zr  Zr20  1  0.752535  0.581143  0.471669  1
  Zr  Zr21  1  0.752535  0.186898  0.493757  1
  Zr  Zr22  1  0.252535  0.660473  0.523404  1
  Zr  Zr23  1  0.252535  0.450391  0.478935  1
  Zr  Zr24  1  0.252535  0.054718  0.501316  1
  Zr  Zr25  1  0.752535  0.607362  0.583536  1
  Zr  Zr26  1  0.752535  0.397315  0.538100  1
  Zr  Zr27  1  0.752535  1.001821  0.560992  1
  Zr  Zr28  1  0.252535  0.476941  0.590403  1
  Zr  Zr29  1  0.252535  0.266022  0.545359  1
  Zr  Zr30  1  0.252535  0.870971  0.568534  1
  Zr  Zr31  1  0.752535  0.423001  0.649263  1
  Zr  Zr32  1  0.752535  0.212694  0.604104  1
  Zr  Zr33  1  0.752535  0.817983  0.627482  1
  Zr  Zr34  1  0.252535  0.291947  0.656838  1
  Zr  Zr35  1  0.252535  0.081463  0.611649  1
  Zr  Zr36  1  0.252535  0.686809  0.634670  1
  Zr  Zr37  1  0.752535  0.236424  0.716749  1
  Zr  Zr38  1  0.752535  0.029896  0.672163  1
  Zr  Zr39  1  0.752535  0.633755  0.695226  1
  Zr  Zr40  1  0.252535  0.114807  0.723605  1
  Zr  Zr41  1  0.252535  0.898276  0.680511  1
  Zr  Zr42  1  0.252535  0.500086  0.702303  1
  Ni  Ni43  1  0.752535  0.440247  0.284134  1
  Ni  Ni44  1  0.752535  0.041160  0.306449  1
  Ni  Ni45  1  0.752535  0.648809  0.326671  1
  Ni  Ni46  1  0.252535  0.499214  0.280950  1
  Ni  Ni47  1  0.252535  0.105787  0.302912  1
  Ni  Ni48  1  0.252535  0.712781  0.323175  1
  Ni  Ni49  1  0.252535  0.302751  0.290493  1
  Ni  Ni50  1  0.252535  0.912255  0.312000  1
  Ni  Ni51  1  0.252535  0.701820  0.269226  1
  Ni  Ni52  1  0.752535  0.234836  0.293514  1
  Ni  Ni53  1  0.752535  0.845319  0.316185  1
  Ni  Ni54  1  0.752535  0.634966  0.272840  1
  Ni  Ni55  1  0.752535  0.144338  0.326976  1
  Ni  Ni56  1  0.752535  0.936886  0.284001  1
  Ni  Ni57  1  0.752535  0.540921  0.304432  1
  Ni  Ni58  1  0.252535  0.410197  0.311328  1
  Ni  Ni59  1  0.252535  0.195911  0.269351  1
  Ni  Ni60  1  0.252535  0.807439  0.291056  1
  Ni  Ni61  1  0.752535  0.252403  0.349041  1
  Ni  Ni62  1  0.752535  0.858041  0.372492  1
  Ni  Ni63  1  0.752535  0.463064  0.394143  1
  Ni  Ni64  1  0.252535  0.317736  0.345578  1
  Ni  Ni65  1  0.252535  0.923687  0.368651  1
  Ni  Ni66  1  0.252535  0.528771  0.390488  1
  Ni  Ni67  1  0.252535  0.120005  0.356708  1
  Ni  Ni68  1  0.252535  0.725506  0.377906  1
  Ni  Ni69  1  0.252535  0.514584  0.332964  1
  Ni  Ni70  1  0.752535  0.054881  0.360507  1
  Ni  Ni71  1  0.752535  0.660326  0.381518  1
  Ni  Ni72  1  0.752535  0.449351  0.336558  1
  Ni  Ni73  1  0.752535  0.961614  0.394182  1
  Ni  Ni74  1  0.752535  0.751460  0.348466  1
  Ni  Ni75  1  0.752535  0.356316  0.370384  1
  Ni  Ni76  1  0.252535  0.227135  0.378433  1
  Ni  Ni77  1  0.252535  0.016288  0.334371  1
  Ni  Ni78  1  0.252535  0.621533  0.355319  1
  Ni  Ni79  1  0.752535  0.068529  0.416949  1
  Ni  Ni80  1  0.752535  0.673304  0.438462  1
  Ni  Ni81  1  0.752535  0.279436  0.460617  1
  Ni  Ni82  1  0.252535  0.133861  0.413033  1
  Ni  Ni83  1  0.252535  0.738931  0.434808  1
  Ni  Ni84  1  0.252535  0.344853  0.456892  1
  Ni  Ni85  1  0.252535  0.935821  0.423319  1
  Ni  Ni86  1  0.252535  0.541940  0.445110  1
  Ni  Ni87  1  0.252535  0.331343  0.400267  1
  Ni  Ni88  1  0.752535  0.870433  0.426994  1
  Ni  Ni89  1  0.752535  0.476275  0.448800  1
  Ni  Ni90  1  0.752535  0.266121  0.403894  1
  Ni  Ni91  1  0.752535  0.776936  0.460489  1
  Ni  Ni92  1  0.752535  0.567018  0.416065  1
  Ni  Ni93  1  0.752535  0.172681  0.438596  1
  Ni  Ni94  1  0.252535  0.042826  0.446008  1
  Ni  Ni95  1  0.252535  0.832255  0.401315  1
  Ni  Ni96  1  0.252535  0.438074  0.423258  1
  Ni  Ni97  1  0.752535  0.883738  0.483422  1
  Ni  Ni98  1  0.752535  0.489721  0.505383  1
  Ni  Ni99  1  0.752535  0.094701  0.527515  1
  Ni  Ni100  1  0.252535  0.949107  0.479768  1
  Ni  Ni101  1  0.252535  0.555322  0.501701  1
  Ni  Ni102  1  0.252535  0.160023  0.523544  1
  Ni  Ni103  1  0.252535  0.751894  0.489690  1
  Ni  Ni104  1  0.252535  0.357878  0.511651  1
  Ni  Ni105  1  0.252535  0.146914  0.467558  1
  Ni  Ni106  1  0.752535  0.686294  0.493372  1
  Ni  Ni107  1  0.752535  0.292509  0.515305  1
  Ni  Ni108  1  0.752535  0.081592  0.471529  1
  Ni  Ni109  1  0.752535  0.593254  0.527564  1
  Ni  Ni110  1  0.752535  0.383085  0.482429  1
  Ni  Ni111  1  0.752535  0.987659  0.505387  1
  Ni  Ni112  1  0.252535  0.858531  0.512645  1
  Ni  Ni113  1  0.252535  0.648361  0.467510  1
  Ni  Ni114  1  0.252535  0.253957  0.489686  1
  Ni  Ni115  1  0.752535  0.699675  0.549964  1
  Ni  Ni116  1  0.752535  0.305795  0.571754  1
  Ni  Ni117  1  0.752535  0.910273  0.594806  1
  Ni  Ni118  1  0.252535  0.765340  0.546273  1
  Ni  Ni119  1  0.252535  0.371182  0.568079  1
  Ni  Ni120  1  0.252535  0.975495  0.591179  1
  Ni  Ni121  1  0.252535  0.568312  0.556611  1
  Ni  Ni122  1  0.252535  0.173086  0.578125  1
  Ni  Ni123  1  0.252535  0.962180  0.534456  1
  Ni  Ni124  1  0.752535  0.502685  0.560265  1
  Ni  Ni125  1  0.752535  0.107754  0.582040  1
  Ni  Ni126  1  0.752535  0.896762  0.538182  1
  Ni  Ni127  1  0.752535  0.409360  0.593758  1
  Ni  Ni128  1  0.752535  0.198790  0.549065  1
  Ni  Ni129  1  0.752535  0.803542  0.571815  1
  Ni  Ni130  1  0.252535  0.674598  0.579008  1
  Ni  Ni131  1  0.252535  0.464679  0.534584  1
  Ni  Ni132  1  0.252535  0.068935  0.556477  1
  Ni  Ni133  1  0.752535  0.516110  0.617167  1
  Ni  Ni134  1  0.752535  0.121610  0.638366  1
  Ni  Ni135  1  0.752535  0.727032  0.662109  1
  Ni  Ni136  1  0.252535  0.581290  0.613556  1
  Ni  Ni137  1  0.252535  0.186735  0.634567  1
  Ni  Ni138  1  0.252535  0.792265  0.658515  1
  Ni  Ni139  1  0.252535  0.383574  0.622581  1
  Ni  Ni140  1  0.252535  0.989213  0.646032  1
  Ni  Ni141  1  0.252535  0.778552  0.600930  1
  Ni  Ni142  1  0.752535  0.317929  0.626422  1
  Ni  Ni143  1  0.752535  0.923879  0.649495  1
  Ni  Ni144  1  0.752535  0.712844  0.604585  1
  Ni  Ni145  1  0.752535  0.225327  0.660702  1
  Ni  Ni146  1  0.752535  0.014481  0.616640  1
  Ni  Ni147  1  0.752535  0.620082  0.639754  1
  Ni  Ni148  1  0.252535  0.490155  0.646607  1
  Ni  Ni149  1  0.252535  0.280002  0.600892  1
  Ni  Ni150  1  0.252535  0.885299  0.624689  1
  Ni  Ni151  1  0.752535  0.329361  0.683073  1
  Ni  Ni152  1  0.752535  0.938865  0.704580  1
  Ni  Ni153  1  0.752535  0.539795  0.725847  1
  Ni  Ni154  1  0.252535  0.396297  0.678889  1
  Ni  Ni155  1  0.252535  0.006779  0.701559  1
  Ni  Ni156  1  0.252535  0.606650  0.722233  1
  Ni  Ni157  1  0.252535  0.200455  0.688625  1
  Ni  Ni158  1  0.252535  0.801369  0.710939  1
  Ni  Ni159  1  0.252535  0.592807  0.668402  1
  Ni  Ni160  1  0.752535  0.135829  0.692161  1
  Ni  Ni161  1  0.752535  0.742402  0.714123  1
  Ni  Ni162  1  0.752535  0.528835  0.671899  1
  Ni  Ni163  1  0.752535  0.045705  0.725722  1
  Ni  Ni164  1  0.752535  0.831418  0.683746  1
  Ni  Ni165  1  0.752535  0.434176  0.704017  1
  Ni  Ni166  1  0.252535  0.304730  0.711072  1
  Ni  Ni167  1  0.252535  0.097278  0.668097  1
  Ni  Ni168  1  0.252535  0.700695  0.690641  1
