# generated using pymatgen
data_ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.27292595
_cell_length_b   11.59714426
_cell_length_c   47.98545886
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   124.84601620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu
_chemical_formula_sum   'Zr81 Cu81'
_cell_volume   6061.87301122
_cell_formula_units_Z   81
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  0.914890  0.824072  0.288157  1
  Zr  Zr2  1  0.581557  0.824072  0.288157  1
  Zr  Zr3  1  0.666893  0.661434  0.318521  1
  Zr  Zr4  1  0.248224  0.824072  0.288157  1
  Zr  Zr5  1  0.333560  0.661434  0.318521  1
  Zr  Zr6  1  0.290958  0.242981  0.302940  1
  Zr  Zr7  1  1.000227  0.661434  0.318521  1
  Zr  Zr8  1  0.957624  0.242981  0.302940  1
  Zr  Zr9  1  0.624291  0.242981  0.302940  1
  Zr  Zr10  1  0.040418  0.075314  0.336184  1
  Zr  Zr11  1  0.707084  0.075314  0.336184  1
  Zr  Zr12  1  0.793843  0.915605  0.367838  1
  Zr  Zr13  1  0.373751  0.075314  0.336184  1
  Zr  Zr14  1  0.460510  0.915605  0.367838  1
  Zr  Zr15  1  0.416120  0.493467  0.352723  1
  Zr  Zr16  1  0.127177  0.915605  0.367838  1
  Zr  Zr17  1  0.082786  0.493467  0.352723  1
  Zr  Zr18  1  0.749453  0.493467  0.352723  1
  Zr  Zr19  1  0.169604  0.333893  0.384909  1
  Zr  Zr20  1  0.836271  0.333893  0.384909  1
  Zr  Zr21  1  0.921036  0.170332  0.419268  1
  Zr  Zr22  1  0.502937  0.333893  0.384909  1
  Zr  Zr23  1  0.587702  0.170332  0.419268  1
  Zr  Zr24  1  0.544554  0.750615  0.403279  1
  Zr  Zr25  1  0.254369  0.170332  0.419268  1
  Zr  Zr26  1  0.211220  0.750615  0.403279  1
  Zr  Zr27  1  0.877887  0.750615  0.403279  1
  Zr  Zr28  1  0.297575  0.590146  0.435810  1
  Zr  Zr29  1  0.964242  0.590146  0.435810  1
  Zr  Zr30  1  0.049770  0.428095  0.469720  1
  Zr  Zr31  1  0.630909  0.590146  0.435810  1
  Zr  Zr32  1  0.716437  0.428095  0.469720  1
  Zr  Zr33  1  0.673719  0.009229  0.453141  1
  Zr  Zr34  1  0.383104  0.428095  0.469720  1
  Zr  Zr35  1  0.340386  0.009229  0.453141  1
  Zr  Zr36  1  0.007052  0.009229  0.453141  1
  Zr  Zr37  1  0.426373  0.848027  0.485940  1
  Zr  Zr38  1  0.093040  0.848027  0.485940  1
  Zr  Zr39  1  0.178807  0.686458  0.519826  1
  Zr  Zr40  1  0.759706  0.848027  0.485940  1
  Zr  Zr41  1  0.845473  0.686458  0.519826  1
  Zr  Zr42  1  0.802545  0.267147  0.502936  1
  Zr  Zr43  1  0.512140  0.686458  0.519826  1
  Zr  Zr44  1  0.469212  0.267147  0.502936  1
  Zr  Zr45  1  0.135878  0.267147  0.502936  1
  Zr  Zr46  1  0.555179  0.105912  0.536014  1
  Zr  Zr47  1  0.221845  0.105912  0.536014  1
  Zr  Zr48  1  0.307687  0.944510  0.570028  1
  Zr  Zr49  1  0.888512  0.105912  0.536014  1
  Zr  Zr50  1  0.974353  0.944510  0.570028  1
  Zr  Zr51  1  0.931396  0.525122  0.552877  1
  Zr  Zr52  1  0.641020  0.944510  0.570028  1
  Zr  Zr53  1  0.598062  0.525122  0.552877  1
  Zr  Zr54  1  0.264729  0.525122  0.552877  1
  Zr  Zr55  1  0.684134  0.364087  0.585973  1
  Zr  Zr56  1  0.350801  0.364087  0.585973  1
  Zr  Zr57  1  0.435533  0.200515  0.620961  1
  Zr  Zr58  1  0.017467  0.364087  0.585973  1
  Zr  Zr59  1  0.102200  0.200515  0.620961  1
  Zr  Zr60  1  0.060444  0.783501  0.602901  1
  Zr  Zr61  1  0.768866  0.200515  0.620961  1
  Zr  Zr62  1  0.727111  0.783501  0.602901  1
  Zr  Zr63  1  0.393777  0.783501  0.602901  1
  Zr  Zr64  1  0.812041  0.620217  0.637023  1
  Zr  Zr65  1  0.478708  0.620217  0.637023  1
  Zr  Zr66  1  0.563776  0.457207  0.670189  1
  Zr  Zr67  1  0.145375  0.620217  0.637023  1
  Zr  Zr68  1  0.230443  0.457207  0.670189  1
  Zr  Zr69  1  0.189563  0.042043  0.653531  1
  Zr  Zr70  1  0.897110  0.457207  0.670189  1
  Zr  Zr71  1  0.856229  0.042043  0.653531  1
  Zr  Zr72  1  0.522896  0.042043  0.653531  1
  Zr  Zr73  1  0.939993  0.876391  0.687262  1
  Zr  Zr74  1  0.606660  0.876391  0.687262  1
  Zr  Zr75  1  0.688774  0.707311  0.717500  1
  Zr  Zr76  1  0.273327  0.876391  0.687262  1
  Zr  Zr77  1  0.355440  0.707311  0.717500  1
  Zr  Zr78  1  0.317653  0.298389  0.701995  1
  Zr  Zr79  1  0.022107  0.707311  0.717500  1
  Zr  Zr80  1  0.984320  0.298389  0.701995  1
  Zr  Zr81  1  0.650987  0.298389  0.701995  1
  Cu  Cu82  1  0.057498  0.109293  0.281053  1
  Cu  Cu83  1  0.724165  0.109293  0.281053  1
  Cu  Cu84  1  0.817713  0.963099  0.306023  1
  Cu  Cu85  1  0.390832  0.109293  0.281053  1
  Cu  Cu86  1  0.484380  0.963099  0.306023  1
  Cu  Cu87  1  0.432615  0.526054  0.295729  1
  Cu  Cu88  1  0.151046  0.963099  0.306023  1
  Cu  Cu89  1  0.099282  0.526054  0.295729  1
  Cu  Cu90  1  0.765949  0.526054  0.295729  1
  Cu  Cu91  1  0.188852  0.372152  0.323964  1
  Cu  Cu92  1  0.855519  0.372152  0.323964  1
  Cu  Cu93  1  0.938406  0.204713  0.361015  1
  Cu  Cu94  1  0.522186  0.372152  0.323964  1
  Cu  Cu95  1  0.605073  0.204713  0.361015  1
  Cu  Cu96  1  0.559355  0.779841  0.345191  1
  Cu  Cu97  1  0.271739  0.204713  0.361015  1
  Cu  Cu98  1  0.226022  0.779841  0.345191  1
  Cu  Cu99  1  0.892688  0.779841  0.345191  1
  Cu  Cu100  1  0.315745  0.626170  0.377377  1
  Cu  Cu101  1  0.982412  0.626170  0.377377  1
  Cu  Cu102  1  0.065535  0.459263  0.411525  1
  Cu  Cu103  1  0.649078  0.626170  0.377377  1
  Cu  Cu104  1  0.732201  0.459263  0.411525  1
  Cu  Cu105  1  0.689803  0.041035  0.394895  1
  Cu  Cu106  1  0.398868  0.459263  0.411525  1
  Cu  Cu107  1  0.356470  0.041035  0.394895  1
  Cu  Cu108  1  0.023136  0.041035  0.394895  1
  Cu  Cu109  1  0.443500  0.881969  0.427034  1
  Cu  Cu110  1  0.110167  0.881969  0.427034  1
  Cu  Cu111  1  0.194498  0.717483  0.461495  1
  Cu  Cu112  1  0.776834  0.881969  0.427034  1
  Cu  Cu113  1  0.861164  0.717483  0.461495  1
  Cu  Cu114  1  0.819244  0.300220  0.443957  1
  Cu  Cu115  1  0.527831  0.717483  0.461495  1
  Cu  Cu116  1  0.485911  0.300220  0.443957  1
  Cu  Cu117  1  0.152578  0.300220  0.443957  1
  Cu  Cu118  1  0.571610  0.138482  0.477642  1
  Cu  Cu119  1  0.238277  0.138482  0.477642  1
  Cu  Cu120  1  0.323642  0.976035  0.511546  1
  Cu  Cu121  1  0.904944  0.138482  0.477642  1
  Cu  Cu122  1  0.990308  0.976035  0.511546  1
  Cu  Cu123  1  0.948044  0.558119  0.494336  1
  Cu  Cu124  1  0.656975  0.976035  0.511546  1
  Cu  Cu125  1  0.614711  0.558119  0.494336  1
  Cu  Cu126  1  0.281377  0.558119  0.494336  1
  Cu  Cu127  1  0.700408  0.396336  0.527905  1
  Cu  Cu128  1  0.367075  0.396336  0.527905  1
  Cu  Cu129  1  0.452319  0.233660  0.561855  1
  Cu  Cu130  1  0.033741  0.396336  0.527905  1
  Cu  Cu131  1  0.118985  0.233660  0.561855  1
  Cu  Cu132  1  0.077022  0.816366  0.544528  1
  Cu  Cu133  1  0.785652  0.233660  0.561855  1
  Cu  Cu134  1  0.743689  0.816366  0.544528  1
  Cu  Cu135  1  0.410356  0.816366  0.544528  1
  Cu  Cu136  1  0.829021  0.653848  0.578394  1
  Cu  Cu137  1  0.495688  0.653848  0.578394  1
  Cu  Cu138  1  0.581305  0.491921  0.611246  1
  Cu  Cu139  1  0.162355  0.653848  0.578394  1
  Cu  Cu140  1  0.247972  0.491921  0.611246  1
  Cu  Cu141  1  0.206085  0.074791  0.594454  1
  Cu  Cu142  1  0.914639  0.491921  0.611246  1
  Cu  Cu143  1  0.872752  0.074791  0.594454  1
  Cu  Cu144  1  0.539418  0.074791  0.594454  1
  Cu  Cu145  1  0.956850  0.909815  0.628457  1
  Cu  Cu146  1  0.623517  0.909815  0.628457  1
  Cu  Cu147  1  0.711391  0.752381  0.661075  1
  Cu  Cu148  1  0.290184  0.909815  0.628457  1
  Cu  Cu149  1  0.378057  0.752381  0.661075  1
  Cu  Cu150  1  0.334518  0.331934  0.644156  1
  Cu  Cu151  1  0.044724  0.752381  0.661075  1
  Cu  Cu152  1  1.001185  0.331934  0.644156  1
  Cu  Cu153  1  0.667852  0.331934  0.644156  1
  Cu  Cu154  1  0.082375  0.161136  0.681979  1
  Cu  Cu155  1  0.749042  0.161136  0.681979  1
  Cu  Cu156  1  0.840090  0.010053  0.710092  1
  Cu  Cu157  1  0.415709  0.161136  0.681979  1
  Cu  Cu158  1  0.506757  0.010053  0.710092  1
  Cu  Cu159  1  0.462196  0.587458  0.695052  1
  Cu  Cu160  1  0.173423  0.010053  0.710092  1
  Cu  Cu161  1  0.128862  0.587458  0.695052  1
  Cu  Cu162  1  0.795529  0.587458  0.695052  1
