# generated using pymatgen
data_Al3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78219479
_cell_length_b   16.37018581
_cell_length_c   54.21022372
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ni
_chemical_formula_sum   'Al96 Ni32'
_cell_volume   4243.86998297
_cell_formula_units_Z   32
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
  Al  Al1  1  0.622256  0.021619  0.296993  1
  Al  Al2  1  0.610876  0.443084  0.352741  1
  Al  Al3  1  0.143615  0.964052  0.269453  1
  Al  Al4  1  0.137039  0.382483  0.324650  1
  Al  Al5  1  0.139444  0.126655  0.289685  1
  Al  Al6  1  0.123513  0.548587  0.346034  1
  Al  Al7  1  0.635013  0.782711  0.357753  1
  Al  Al8  1  0.639034  0.361384  0.304229  1
  Al  Al9  1  0.389630  0.882483  0.324650  1
  Al  Al10  1  0.383055  0.464052  0.269453  1
  Al  Al11  1  0.888887  0.697444  0.279085  1
  Al  Al12  1  0.902181  0.116296  0.336394  1
  Al  Al13  1  0.403156  0.048587  0.346034  1
  Al  Al14  1  0.387225  0.626655  0.289685  1
  Al  Al15  1  0.887635  0.861384  0.304229  1
  Al  Al16  1  0.891656  0.282711  0.357753  1
  Al  Al17  1  0.624488  0.616296  0.336394  1
  Al  Al18  1  0.637783  0.197444  0.279085  1
  Al  Al19  1  0.915794  0.943084  0.352741  1
  Al  Al20  1  0.904413  0.521619  0.296993  1
  Al  Al21  1  0.373477  0.802617  0.276825  1
  Al  Al22  1  0.414866  0.220735  0.328468  1
  Al  Al23  1  0.111804  0.720735  0.328468  1
  Al  Al24  1  0.153193  0.302617  0.276825  1
  Al  Al25  1  0.613265  0.863716  0.408653  1
  Al  Al26  1  0.612883  0.284569  0.464091  1
  Al  Al27  1  0.134147  0.805007  0.379930  1
  Al  Al28  1  0.131613  0.226418  0.435716  1
  Al  Al29  1  0.132155  0.970598  0.401864  1
  Al  Al30  1  0.131512  0.391851  0.457559  1
  Al  Al31  1  0.630985  0.625113  0.469211  1
  Al  Al32  1  0.631743  0.204079  0.413306  1
  Al  Al33  1  0.395057  0.726418  0.435716  1
  Al  Al34  1  0.392523  0.305007  0.379930  1
  Al  Al35  1  0.894520  0.538655  0.391788  1
  Al  Al36  1  0.895567  0.959814  0.447493  1
  Al  Al37  1  0.395157  0.891851  0.457559  1
  Al  Al38  1  0.394515  0.470598  0.401864  1
  Al  Al39  1  0.894926  0.704079  0.413306  1
  Al  Al40  1  0.895685  0.125113  0.469211  1
  Al  Al41  1  0.631103  0.459814  0.447493  1
  Al  Al42  1  0.632149  0.038655  0.391788  1
  Al  Al43  1  0.913786  0.784569  0.464091  1
  Al  Al44  1  0.913405  0.363716  0.408653  1
  Al  Al45  1  0.413565  0.645341  0.385150  1
  Al  Al46  1  0.414212  0.067132  0.440825  1
  Al  Al47  1  0.112458  0.567132  0.440825  1
  Al  Al48  1  0.113104  0.145341  0.385150  1
  Al  Al49  1  0.612458  0.705701  0.519845  1
  Al  Al50  1  0.613104  0.127492  0.575520  1
  Al  Al51  1  0.130985  0.647720  0.491459  1
  Al  Al52  1  0.131743  0.068754  0.547364  1
  Al  Al53  1  0.131103  0.813019  0.513177  1
  Al  Al54  1  0.132149  0.234178  0.568882  1
  Al  Al55  1  0.634147  0.467826  0.580740  1
  Al  Al56  1  0.631613  0.046415  0.524954  1
  Al  Al57  1  0.394926  0.568754  0.547364  1
  Al  Al58  1  0.395685  0.147720  0.491459  1
  Al  Al59  1  0.895157  0.380982  0.503111  1
  Al  Al60  1  0.894515  0.802235  0.558806  1
  Al  Al61  1  0.394520  0.734178  0.568882  1
  Al  Al62  1  0.395567  0.313019  0.513177  1
  Al  Al63  1  0.895057  0.546415  0.524954  1
  Al  Al64  1  0.892523  0.967826  0.580740  1
  Al  Al65  1  0.632155  0.302235  0.558806  1
  Al  Al66  1  0.631512  0.880982  0.503111  1
  Al  Al67  1  0.913565  0.627492  0.575520  1
  Al  Al68  1  0.914212  0.205701  0.519845  1
  Al  Al69  1  0.413786  0.488264  0.496579  1
  Al  Al70  1  0.413405  0.909117  0.552017  1
  Al  Al71  1  0.113265  0.409117  0.552017  1
  Al  Al72  1  0.112883  0.988264  0.496579  1
  Al  Al73  1  0.611804  0.552098  0.632202  1
  Al  Al74  1  0.653193  0.970216  0.683845  1
  Al  Al75  1  0.135013  0.490122  0.602917  1
  Al  Al76  1  0.139034  0.911449  0.656441  1
  Al  Al77  1  0.124488  0.656537  0.624276  1
  Al  Al78  1  0.137783  0.075389  0.681585  1
  Al  Al79  1  0.643615  0.308781  0.691217  1
  Al  Al80  1  0.637039  0.890350  0.636020  1
  Al  Al81  1  0.387635  0.411449  0.656441  1
  Al  Al82  1  0.391656  0.990122  0.602917  1
  Al  Al83  1  0.903156  0.224246  0.614636  1
  Al  Al84  1  0.887225  0.646178  0.670985  1
  Al  Al85  1  0.388887  0.575389  0.681585  1
  Al  Al86  1  0.402181  0.156537  0.624276  1
  Al  Al87  1  0.889630  0.390350  0.636020  1
  Al  Al88  1  0.883055  0.808781  0.691217  1
  Al  Al89  1  0.639444  0.146178  0.670985  1
  Al  Al90  1  0.623513  0.724246  0.614636  1
  Al  Al91  1  0.873477  0.470216  0.683845  1
  Al  Al92  1  0.914866  0.052098  0.632202  1
  Al  Al93  1  0.415794  0.329750  0.607929  1
  Al  Al94  1  0.404413  0.751214  0.663677  1
  Al  Al95  1  0.122256  0.251214  0.663677  1
  Al  Al96  1  0.110876  0.829750  0.607929  1
  Ni  Ni97  1  0.103113  0.998988  0.313201  1
  Ni  Ni98  1  0.093114  0.419245  0.368672  1
  Ni  Ni99  1  0.433555  0.919245  0.368672  1
  Ni  Ni100  1  0.423557  0.498988  0.313201  1
  Ni  Ni101  1  0.867320  0.836119  0.260009  1
  Ni  Ni102  1  0.928875  0.244244  0.314072  1
  Ni  Ni103  1  0.597795  0.744244  0.314072  1
  Ni  Ni104  1  0.659349  0.336119  0.260009  1
  Ni  Ni105  1  0.095654  0.840713  0.424238  1
  Ni  Ni106  1  0.095169  0.261868  0.479946  1
  Ni  Ni107  1  0.431501  0.761868  0.479946  1
  Ni  Ni108  1  0.431015  0.340713  0.424238  1
  Ni  Ni109  1  0.932741  0.668443  0.369072  1
  Ni  Ni110  1  0.931449  0.089726  0.425039  1
  Ni  Ni111  1  0.595221  0.589726  0.425039  1
  Ni  Ni112  1  0.593928  0.168443  0.369072  1
  Ni  Ni113  1  0.095221  0.683107  0.535631  1
  Ni  Ni114  1  0.093928  0.104390  0.591598  1
  Ni  Ni115  1  0.432741  0.604390  0.591598  1
  Ni  Ni116  1  0.431449  0.183107  0.535631  1
  Ni  Ni117  1  0.931501  0.510965  0.480724  1
  Ni  Ni118  1  0.931015  0.932120  0.536432  1
  Ni  Ni119  1  0.595654  0.432120  0.536432  1
  Ni  Ni120  1  0.595169  1.010965  0.480724  1
  Ni  Ni121  1  0.097795  0.528589  0.646598  1
  Ni  Ni122  1  0.159349  0.936714  0.700661  1
  Ni  Ni123  1  0.367320  0.436714  0.700661  1
  Ni  Ni124  1  0.428875  0.028589  0.646598  1
  Ni  Ni125  1  0.933555  0.353588  0.591999  1
  Ni  Ni126  1  0.923557  0.773845  0.647469  1
  Ni  Ni127  1  0.603113  0.273845  0.647469  1
  Ni  Ni128  1  0.593114  0.853588  0.591999  1
