# generated using pymatgen
data_Al3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98790021
_cell_length_b   22.48660272
_cell_length_c   48.31013318
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   95.01615572
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Cu
_chemical_formula_sum   'Al99 Cu33'
_cell_volume   4315.58683593
_cell_formula_units_Z   33
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  0.336029  0.127478  0.269929  1
  Al  Al2  1  0.500558  0.457142  0.283507  1
  Al  Al3  1  0.665546  0.787038  0.296756  1
  Al  Al4  1  0.879500  0.214527  0.274133  1
  Al  Al5  1  0.044497  0.544823  0.287729  1
  Al  Al6  1  0.209460  0.874477  0.300535  1
  Al  Al7  1  0.792247  0.039697  0.268588  1
  Al  Al8  1  0.956493  0.369166  0.280508  1
  Al  Al9  1  0.121531  0.699310  0.293947  1
  Al  Al10  1  0.831118  0.117818  0.311522  1
  Al  Al11  1  0.996586  0.449168  0.325221  1
  Al  Al12  1  0.161787  0.779510  0.338587  1
  Al  Al13  1  0.374261  0.204173  0.316026  1
  Al  Al14  1  0.539497  0.534867  0.329758  1
  Al  Al15  1  0.704567  0.864908  0.342914  1
  Al  Al16  1  0.286453  0.028615  0.307103  1
  Al  Al17  1  0.453506  0.363052  0.322643  1
  Al  Al18  1  0.618705  0.693508  0.336191  1
  Al  Al19  1  0.326290  0.108460  0.353324  1
  Al  Al20  1  0.492476  0.440918  0.367958  1
  Al  Al21  1  0.657696  0.771367  0.381518  1
  Al  Al22  1  0.870693  0.197050  0.357366  1
  Al  Al23  1  0.036374  0.528580  0.371388  1
  Al  Al24  1  0.201270  0.858351  0.384912  1
  Al  Al25  1  0.782871  0.021740  0.349737  1
  Al  Al26  1  0.948588  0.353296  0.364064  1
  Al  Al27  1  0.113965  0.684079  0.377751  1
  Al  Al28  1  0.822511  0.100996  0.395199  1
  Al  Al29  1  0.988342  0.432709  0.409530  1
  Al  Al30  1  0.153627  0.763275  0.423408  1
  Al  Al31  1  0.366686  0.189143  0.398768  1
  Al  Al32  1  0.532659  0.521105  0.413090  1
  Al  Al33  1  0.697549  0.850927  0.426935  1
  Al  Al34  1  0.278308  0.012822  0.391384  1
  Al  Al35  1  0.444051  0.344321  0.405592  1
  Al  Al36  1  0.609642  0.675503  0.419549  1
  Al  Al37  1  0.318435  0.092941  0.436856  1
  Al  Al38  1  0.484120  0.424335  0.450979  1
  Al  Al39  1  0.649651  0.755367  0.465219  1
  Al  Al40  1  0.862533  0.180915  0.440538  1
  Al  Al41  1  0.028413  0.512656  0.454764  1
  Al  Al42  1  0.193557  0.843014  0.468892  1
  Al  Al43  1  0.774337  1.004962  0.433129  1
  Al  Al44  1  0.939843  0.335994  0.447198  1
  Al  Al45  1  0.105638  0.667590  0.461442  1
  Al  Al46  1  0.814424  0.084981  0.478681  1
  Al  Al47  1  0.979888  0.415904  0.492566  1
  Al  Al48  1  0.145673  0.747524  0.507101  1
  Al  Al49  1  0.358385  0.172719  0.482344  1
  Al  Al50  1  0.524056  0.504074  0.496358  1
  Al  Al51  1  0.689640  0.835255  0.510838  1
  Al  Al52  1  0.270491  0.997342  0.475069  1
  Al  Al53  1  0.435662  0.327745  0.488829  1
  Al  Al54  1  0.601604  0.659565  0.503215  1
  Al  Al55  1  0.310440  0.077099  0.520625  1
  Al  Al56  1  0.475672  0.407602  0.534211  1
  Al  Al57  1  0.641624  0.739510  0.548837  1
  Al  Al58  1  0.854385  0.164753  0.524226  1
  Al  Al59  1  0.019852  0.495715  0.537965  1
  Al  Al60  1  0.185825  0.827652  0.552794  1
  Al  Al61  1  0.766563  0.989532  0.517028  1
  Al  Al62  1  0.931548  0.319519  0.530529  1
  Al  Al63  1  0.097283  0.651082  0.544819  1
  Al  Al64  1  0.806403  0.069062  0.562515  1
  Al  Al65  1  0.971605  0.399496  0.575793  1
  Al  Al66  1  0.137340  0.731050  0.590187  1
  Al  Al67  1  0.350454  0.156960  0.566138  1
  Al  Al68  1  0.515728  0.487545  0.579662  1
  Al  Al69  1  0.681859  0.819821  0.594618  1
  Al  Al70  1  0.262552  0.981564  0.559045  1
  Al  Al71  1  0.427465  0.311404  0.572304  1
  Al  Al72  1  0.592811  0.642230  0.586308  1
  Al  Al73  1  0.302352  0.061003  0.604376  1
  Al  Al74  1  0.467600  0.391484  0.617489  1
  Al  Al75  1  0.632663  0.721875  0.631364  1
  Al  Al76  1  0.846386  0.148858  0.607834  1
  Al  Al77  1  0.011293  0.478801  0.621353  1
  Al  Al78  1  0.177107  0.810573  0.635891  1
  Al  Al79  1  0.758713  0.973862  0.601294  1
  Al  Al80  1  0.923821  0.304110  0.614093  1
  Al  Al81  1  0.088755  0.634119  0.627854  1
  Al  Al82  1  0.798932  0.054130  0.646925  1
  Al  Al83  1  0.963488  0.383304  0.660335  1
  Al  Al84  1  0.128030  0.712715  0.673916  1
  Al  Al85  1  0.341860  0.139861  0.649426  1
  Al  Al86  1  0.506462  0.469156  0.662892  1
  Al  Al87  1  0.671083  0.798892  0.676379  1
  Al  Al88  1  0.255319  0.967146  0.643416  1
  Al  Al89  1  0.420759  0.297877  0.655817  1
  Al  Al90  1  0.585362  0.627372  0.669467  1
  Al  Al91  1  0.295509  0.047321  0.689206  1
  Al  Al92  1  0.459540  0.375349  0.702151  1
  Al  Al93  1  0.623953  0.704706  0.715723  1
  Al  Al94  1  0.839063  0.134170  0.691809  1
  Al  Al95  1  1.003430  0.462990  0.705157  1
  Al  Al96  1  0.167458  0.791977  0.718308  1
  Al  Al97  1  0.752344  0.961254  0.684953  1
  Al  Al98  1  0.915768  0.287997  0.697981  1
  Al  Al99  1  0.080263  0.617262  0.711571  1
  Cu  Cu100  1  0.747653  0.950939  0.306482  1
  Cu  Cu101  1  0.417653  0.291177  0.280588  1
  Cu  Cu102  1  0.582726  0.621482  0.294157  1
  Cu  Cu103  1  0.243673  0.943227  0.346305  1
  Cu  Cu104  1  0.913882  0.283587  0.319516  1
  Cu  Cu105  1  0.079091  0.614179  0.333138  1
  Cu  Cu106  1  0.739738  0.935479  0.387856  1
  Cu  Cu107  1  0.409743  0.275382  0.360389  1
  Cu  Cu108  1  0.575235  0.606439  0.374214  1
  Cu  Cu109  1  0.235868  0.927814  0.430022  1
  Cu  Cu110  1  0.905397  0.266788  0.402139  1
  Cu  Cu111  1  0.071202  0.598405  0.416259  1
  Cu  Cu112  1  0.732028  0.920164  0.472009  1
  Cu  Cu113  1  0.401130  0.258349  0.443852  1
  Cu  Cu114  1  0.567069  0.590205  0.458173  1
  Cu  Cu115  1  0.228136  0.912437  0.513916  1
  Cu  Cu116  1  0.897000  0.250146  0.485574  1
  Cu  Cu117  1  0.062835  0.581843  0.499794  1
  Cu  Cu118  1  0.724289  0.904794  0.555953  1
  Cu  Cu119  1  0.392916  0.242079  0.527330  1
  Cu  Cu120  1  0.558532  0.573329  0.541297  1
  Cu  Cu121  1  0.220435  0.897161  0.598155  1
  Cu  Cu122  1  0.888976  0.234217  0.569242  1
  Cu  Cu123  1  0.054209  0.564774  0.583008  1
  Cu  Cu124  1  0.716330  0.889128  0.640301  1
  Cu  Cu125  1  0.385108  0.226473  0.611292  1
  Cu  Cu126  1  0.549976  0.556369  0.624945  1
  Cu  Cu127  1  0.211721  0.880352  0.680572  1
  Cu  Cu128  1  0.881296  0.218864  0.652472  1
  Cu  Cu129  1  0.045936  0.548324  0.666053  1
  Cu  Cu130  1  0.706163  0.870069  0.717189  1
  Cu  Cu131  1  0.377678  0.211615  0.691585  1
  Cu  Cu132  1  0.542160  0.540755  0.705076  1
