# generated using pymatgen
data_Al3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78216109
_cell_length_b   16.37015497
_cell_length_c   54.21058485
_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   4243.86035503
_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  0.622263  0.021626  0.296990  1
  Al  Al2  1  0.610879  0.443087  0.352737  1
  Al  Al3  1  0.143624  0.964059  0.269450  1
  Al  Al4  1  0.137038  0.382488  0.324647  1
  Al  Al5  1  0.139444  0.126661  0.289682  1
  Al  Al6  1  0.123511  0.548590  0.346031  1
  Al  Al7  1  0.635011  0.782714  0.357750  1
  Al  Al8  1  0.639033  0.361389  0.304225  1
  Al  Al9  1  0.389639  0.882488  0.324647  1
  Al  Al10  1  0.383053  0.464059  0.269450  1
  Al  Al11  1  0.888895  0.697450  0.279081  1
  Al  Al12  1  0.902191  0.116301  0.336391  1
  Al  Al13  1  0.403166  0.048590  0.346031  1
  Al  Al14  1  0.387233  0.626661  0.289682  1
  Al  Al15  1  0.887644  0.861389  0.304225  1
  Al  Al16  1  0.891666  0.282714  0.357750  1
  Al  Al17  1  0.624485  0.616301  0.336391  1
  Al  Al18  1  0.637782  0.197450  0.279081  1
  Al  Al19  1  0.915798  0.943087  0.352737  1
  Al  Al20  1  0.904414  0.521626  0.296990  1
  Al  Al21  1  0.373491  0.802623  0.276822  1
  Al  Al22  1  0.414870  0.220739  0.328465  1
  Al  Al23  1  0.111807  0.720739  0.328465  1
  Al  Al24  1  0.153186  0.302623  0.276822  1
  Al  Al25  1  0.613268  0.863719  0.408650  1
  Al  Al26  1  0.612887  0.284571  0.464088  1
  Al  Al27  1  0.134144  0.805011  0.379927  1
  Al  Al28  1  0.131613  0.226420  0.435713  1
  Al  Al29  1  0.132154  0.970601  0.401861  1
  Al  Al30  1  0.131512  0.391852  0.457556  1
  Al  Al31  1  0.630984  0.625113  0.469208  1
  Al  Al32  1  0.631743  0.204080  0.413303  1
  Al  Al33  1  0.395064  0.726420  0.435713  1
  Al  Al34  1  0.392532  0.305011  0.379927  1
  Al  Al35  1  0.894528  0.538658  0.391785  1
  Al  Al36  1  0.895574  0.959816  0.447490  1
  Al  Al37  1  0.395165  0.891852  0.457556  1
  Al  Al38  1  0.394523  0.470601  0.401861  1
  Al  Al39  1  0.894933  0.704080  0.413303  1
  Al  Al40  1  0.895693  0.125113  0.469208  1
  Al  Al41  1  0.631102  0.459816  0.447490  1
  Al  Al42  1  0.632149  0.038658  0.391785  1
  Al  Al43  1  0.913790  0.784571  0.464088  1
  Al  Al44  1  0.913409  0.363719  0.408650  1
  Al  Al45  1  0.413569  0.645344  0.385147  1
  Al  Al46  1  0.414216  0.067134  0.440822  1
  Al  Al47  1  0.112461  0.567134  0.440822  1
  Al  Al48  1  0.113108  0.145344  0.385147  1
  Al  Al49  1  0.612461  0.705701  0.519842  1
  Al  Al50  1  0.613108  0.127491  0.575517  1
  Al  Al51  1  0.130984  0.647722  0.491456  1
  Al  Al52  1  0.131743  0.068755  0.547361  1
  Al  Al53  1  0.131102  0.813019  0.513174  1
  Al  Al54  1  0.132149  0.234177  0.568879  1
  Al  Al55  1  0.634144  0.467824  0.580737  1
  Al  Al56  1  0.631613  0.046415  0.524951  1
  Al  Al57  1  0.394933  0.568755  0.547361  1
  Al  Al58  1  0.395693  0.147722  0.491456  1
  Al  Al59  1  0.895165  0.380983  0.503108  1
  Al  Al60  1  0.894523  0.802234  0.558803  1
  Al  Al61  1  0.394528  0.734177  0.568879  1
  Al  Al62  1  0.395574  0.313019  0.513174  1
  Al  Al63  1  0.895064  0.546415  0.524951  1
  Al  Al64  1  0.892532  0.967824  0.580737  1
  Al  Al65  1  0.632154  0.302234  0.558803  1
  Al  Al66  1  0.631512  0.880983  0.503108  1
  Al  Al67  1  0.913569  0.627491  0.575517  1
  Al  Al68  1  0.914216  0.205701  0.519842  1
  Al  Al69  1  0.413790  0.488264  0.496576  1
  Al  Al70  1  0.413409  0.909116  0.552014  1
  Al  Al71  1  0.113268  0.409116  0.552014  1
  Al  Al72  1  0.112887  0.988264  0.496576  1
  Al  Al73  1  0.611807  0.552096  0.632198  1
  Al  Al74  1  0.653186  0.970212  0.683842  1
  Al  Al75  1  0.135011  0.490121  0.602914  1
  Al  Al76  1  0.139033  0.911446  0.656439  1
  Al  Al77  1  0.124485  0.656534  0.624273  1
  Al  Al78  1  0.137782  0.075385  0.681582  1
  Al  Al79  1  0.643624  0.308776  0.691214  1
  Al  Al80  1  0.637038  0.890347  0.636017  1
  Al  Al81  1  0.387644  0.411446  0.656439  1
  Al  Al82  1  0.391666  0.990121  0.602914  1
  Al  Al83  1  0.903166  0.224245  0.614632  1
  Al  Al84  1  0.887233  0.646174  0.670982  1
  Al  Al85  1  0.388895  0.575385  0.681582  1
  Al  Al86  1  0.402191  0.156534  0.624273  1
  Al  Al87  1  0.889639  0.390347  0.636017  1
  Al  Al88  1  0.883053  0.808776  0.691214  1
  Al  Al89  1  0.639444  0.146174  0.670982  1
  Al  Al90  1  0.623511  0.724245  0.614632  1
  Al  Al91  1  0.873491  0.470212  0.683842  1
  Al  Al92  1  0.914870  0.052096  0.632198  1
  Al  Al93  1  0.415798  0.329747  0.607926  1
  Al  Al94  1  0.404414  0.751209  0.663674  1
  Al  Al95  1  0.122263  0.251209  0.663674  1
  Al  Al96  1  0.110879  0.829747  0.607926  1
  Ni  Ni97  1  0.103121  0.998993  0.313197  1
  Ni  Ni98  1  0.093119  0.419248  0.368668  1
  Ni  Ni99  1  0.433558  0.919248  0.368668  1
  Ni  Ni100  1  0.423556  0.498993  0.313197  1
  Ni  Ni101  1  0.867337  0.836125  0.260005  1
  Ni  Ni102  1  0.928876  0.244249  0.314069  1
  Ni  Ni103  1  0.597801  0.744249  0.314069  1
  Ni  Ni104  1  0.659340  0.336125  0.260005  1
  Ni  Ni105  1  0.095659  0.840715  0.424235  1
  Ni  Ni106  1  0.095173  0.261869  0.479943  1
  Ni  Ni107  1  0.431503  0.761869  0.479943  1
  Ni  Ni108  1  0.431018  0.340715  0.424235  1
  Ni  Ni109  1  0.932744  0.668446  0.369068  1
  Ni  Ni110  1  0.931452  0.089728  0.425036  1
  Ni  Ni111  1  0.595225  0.589728  0.425036  1
  Ni  Ni112  1  0.593933  0.168446  0.369068  1
  Ni  Ni113  1  0.095225  0.683107  0.535628  1
  Ni  Ni114  1  0.093933  0.104388  0.591595  1
  Ni  Ni115  1  0.432744  0.604388  0.591595  1
  Ni  Ni116  1  0.431452  0.183107  0.535628  1
  Ni  Ni117  1  0.931503  0.510965  0.480721  1
  Ni  Ni118  1  0.931018  0.932120  0.536429  1
  Ni  Ni119  1  0.595659  0.432120  0.536429  1
  Ni  Ni120  1  0.595173  1.010965  0.480721  1
  Ni  Ni121  1  0.097801  0.528586  0.646595  1
  Ni  Ni122  1  0.159340  0.936710  0.700658  1
  Ni  Ni123  1  0.367337  0.436710  0.700658  1
  Ni  Ni124  1  0.428876  0.028586  0.646595  1
  Ni  Ni125  1  0.933558  0.353587  0.591995  1
  Ni  Ni126  1  0.923556  0.773842  0.647466  1
  Ni  Ni127  1  0.603121  0.273842  0.647466  1
  Ni  Ni128  1  0.593119  0.853587  0.591995  1
