# generated using pymatgen
data_ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.56130012
_cell_length_b   11.55385416
_cell_length_c   47.04949339
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu
_chemical_formula_sum   'Zr81 Cu81'
_cell_volume   5979.85799568
_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  0.565739  0.904062  0.323200  1
  Zr  Zr2  1  0.020369  0.688217  0.279126  1
  Zr  Zr3  1  0.946793  0.943786  0.308279  1
  Zr  Zr4  1  0.310564  0.995711  0.293883  1
  Zr  Zr5  1  0.657008  0.643233  0.293680  1
  Zr  Zr6  1  0.981026  0.319569  0.291447  1
  Zr  Zr7  1  0.345128  0.358400  0.278473  1
  Zr  Zr8  1  0.272852  0.612873  0.307484  1
  Zr  Zr9  1  0.614266  0.285078  0.305198  1
  Zr  Zr10  1  0.448747  0.786770  0.371411  1
  Zr  Zr11  1  0.900800  0.579466  0.324973  1
  Zr  Zr12  1  0.823270  0.833204  0.357111  1
  Zr  Zr13  1  0.202412  0.869238  0.341553  1
  Zr  Zr14  1  0.531017  0.540440  0.341175  1
  Zr  Zr15  1  0.865295  0.193932  0.342882  1
  Zr  Zr16  1  0.237637  0.240016  0.325793  1
  Zr  Zr17  1  0.160015  0.489225  0.356988  1
  Zr  Zr18  1  0.496537  0.161862  0.357436  1
  Zr  Zr19  1  0.328824  0.667980  0.424368  1
  Zr  Zr20  1  0.785800  0.456098  0.375710  1
  Zr  Zr21  1  0.711258  0.708059  0.408930  1
  Zr  Zr22  1  0.082121  0.747352  0.393759  1
  Zr  Zr23  1  0.415487  0.415390  0.392262  1
  Zr  Zr24  1  0.742742  0.079622  0.387662  1
  Zr  Zr25  1  0.117843  0.124288  0.373460  1
  Zr  Zr26  1  0.035786  0.373847  0.406584  1
  Zr  Zr27  1  0.374878  0.044010  0.409412  1
  Zr  Zr28  1  0.213714  0.545263  0.474640  1
  Zr  Zr29  1  0.666107  0.340462  0.423406  1
  Zr  Zr30  1  0.587911  0.593273  0.458641  1
  Zr  Zr31  1  0.961638  0.631728  0.441528  1
  Zr  Zr32  1  0.297358  0.294929  0.443262  1
  Zr  Zr33  1  0.626232  0.959002  0.440973  1
  Zr  Zr34  1  0.004146  1.000819  0.425628  1
  Zr  Zr35  1  0.921566  0.250877  0.459270  1
  Zr  Zr36  1  0.257021  0.924236  0.458464  1
  Zr  Zr37  1  0.092221  0.428597  0.524611  1
  Zr  Zr38  1  0.551058  0.217563  0.475563  1
  Zr  Zr39  1  0.473499  0.472052  0.510233  1
  Zr  Zr40  1  0.845683  0.510013  0.494391  1
  Zr  Zr41  1  0.176389  0.180177  0.493085  1
  Zr  Zr42  1  0.506947  0.840224  0.489657  1
  Zr  Zr43  1  0.878527  0.888627  0.475338  1
  Zr  Zr44  1  0.798894  0.134924  0.506145  1
  Zr  Zr45  1  0.138436  0.803321  0.511388  1
  Zr  Zr46  1  0.974042  0.308336  0.576913  1
  Zr  Zr47  1  0.427451  0.101188  0.527253  1
  Zr  Zr48  1  0.352732  0.351974  0.561210  1
  Zr  Zr49  1  0.722514  0.394787  0.541446  1
  Zr  Zr50  1  0.061931  0.055314  0.542895  1
  Zr  Zr51  1  0.386772  0.721939  0.541923  1
  Zr  Zr52  1  0.768120  0.763878  0.526491  1
  Zr  Zr53  1  0.681605  0.015037  0.558776  1
  Zr  Zr54  1  0.020393  0.684920  0.559504  1
  Zr  Zr55  1  0.855368  0.191887  0.624839  1
  Zr  Zr56  1  0.314276  0.978761  0.576111  1
  Zr  Zr57  1  0.234809  0.235098  0.612814  1
  Zr  Zr58  1  0.607719  0.272161  0.593144  1
  Zr  Zr59  1  0.936692  0.943331  0.593065  1
  Zr  Zr60  1  0.269571  0.600458  0.592477  1
  Zr  Zr61  1  0.643764  0.649985  0.576559  1
  Zr  Zr62  1  0.564929  0.896306  0.607378  1
  Zr  Zr63  1  0.901662  0.568226  0.613000  1
  Zr  Zr64  1  0.737884  0.072128  0.675677  1
  Zr  Zr65  1  0.194936  0.860249  0.629430  1
  Zr  Zr66  1  0.119912  0.111246  0.658649  1
  Zr  Zr67  1  0.484548  0.154832  0.644901  1
  Zr  Zr68  1  0.822848  0.818434  0.644296  1
  Zr  Zr69  1  0.148386  0.483347  0.642873  1
  Zr  Zr70  1  0.527024  0.528984  0.629090  1
  Zr  Zr71  1  0.442454  0.776077  0.659480  1
  Zr  Zr72  1  0.777831  0.451669  0.658360  1
  Zr  Zr73  1  0.627097  0.960504  0.721757  1
  Zr  Zr74  1  0.076772  0.743470  0.677365  1
  Zr  Zr75  1  0.987035  0.005753  0.707803  1
  Zr  Zr76  1  0.369961  0.035504  0.693461  1
  Zr  Zr77  1  0.701734  0.702389  0.694122  1
  Zr  Zr78  1  0.031037  0.364676  0.693821  1
  Zr  Zr79  1  0.408151  0.411152  0.678832  1
  Zr  Zr80  1  0.329245  0.664555  0.707217  1
  Zr  Zr81  1  0.673363  0.320050  0.707931  1
  Cu  Cu82  1  0.843634  0.169224  0.288190  1
  Cu  Cu83  1  0.172696  0.841178  0.286488  1
  Cu  Cu84  1  0.081341  0.092611  0.313085  1
  Cu  Cu85  1  0.470282  0.135546  0.301307  1
  Cu  Cu86  1  0.789833  0.810378  0.300051  1
  Cu  Cu87  1  0.122934  0.463292  0.300346  1
  Cu  Cu88  1  0.494163  0.512534  0.286000  1
  Cu  Cu89  1  0.416722  0.754878  0.309439  1
  Cu  Cu90  1  0.762728  0.416803  0.317827  1
  Cu  Cu91  1  0.712123  0.052180  0.324729  1
  Cu  Cu92  1  0.055119  0.722863  0.335804  1
  Cu  Cu93  1  0.981120  0.966795  0.367449  1
  Cu  Cu94  1  0.349068  0.019804  0.351547  1
  Cu  Cu95  1  0.681335  0.685222  0.351054  1
  Cu  Cu96  1  0.003835  0.350860  0.347071  1
  Cu  Cu97  1  0.394711  0.388016  0.333077  1
  Cu  Cu98  1  0.300716  0.637335  0.365439  1
  Cu  Cu99  1  0.636551  0.315255  0.363477  1
  Cu  Cu100  1  0.593195  0.928775  0.382073  1
  Cu  Cu101  1  0.935434  0.606170  0.382210  1
  Cu  Cu102  1  0.852627  0.862798  0.416158  1
  Cu  Cu103  1  0.230207  0.899946  0.399721  1
  Cu  Cu104  1  0.556035  0.572456  0.399992  1
  Cu  Cu105  1  0.891362  0.221303  0.401410  1
  Cu  Cu106  1  0.270753  0.267193  0.384966  1
  Cu  Cu107  1  0.185711  0.512159  0.415665  1
  Cu  Cu108  1  0.525702  0.187810  0.417174  1
  Cu  Cu109  1  0.477626  0.811117  0.429468  1
  Cu  Cu110  1  0.817859  0.480470  0.436581  1
  Cu  Cu111  1  0.740966  0.733535  0.468496  1
  Cu  Cu112  1  0.108834  0.777991  0.453969  1
  Cu  Cu113  1  0.444359  0.445652  0.451791  1
  Cu  Cu114  1  0.769473  0.109833  0.445264  1
  Cu  Cu115  1  0.146774  0.153346  0.433211  1
  Cu  Cu116  1  0.062640  0.401490  0.464228  1
  Cu  Cu117  1  0.404394  0.071317  0.469182  1
  Cu  Cu118  1  0.355747  0.692573  0.482618  1
  Cu  Cu119  1  0.695526  0.369265  0.481827  1
  Cu  Cu120  1  0.616325  0.625900  0.517673  1
  Cu  Cu121  1  0.991545  0.662862  0.499693  1
  Cu  Cu122  1  0.327347  0.327478  0.502680  1
  Cu  Cu123  1  0.646387  0.986254  0.500275  1
  Cu  Cu124  1  0.036296  0.025129  0.485009  1
  Cu  Cu125  1  0.946536  0.274836  0.518249  1
  Cu  Cu126  1  0.288631  0.951130  0.516717  1
  Cu  Cu127  1  0.242908  0.568254  0.532698  1
  Cu  Cu128  1  0.579487  0.243163  0.534800  1
  Cu  Cu129  1  0.501719  0.501136  0.570289  1
  Cu  Cu130  1  0.872899  0.538582  0.554926  1
  Cu  Cu131  1  0.201591  0.210335  0.553977  1
  Cu  Cu132  1  0.534337  0.867597  0.547056  1
  Cu  Cu133  1  0.909442  0.916525  0.534455  1
  Cu  Cu134  1  0.827480  0.163248  0.563541  1
  Cu  Cu135  1  0.166917  0.832862  0.571554  1
  Cu  Cu136  1  0.117976  0.453018  0.582868  1
  Cu  Cu137  1  0.458506  0.127801  0.586539  1
  Cu  Cu138  1  0.384929  0.382307  0.620538  1
  Cu  Cu139  1  0.748407  0.427268  0.599669  1
  Cu  Cu140  1  0.092293  0.082832  0.601058  1
  Cu  Cu141  1  0.411646  0.748304  0.600322  1
  Cu  Cu142  1  0.799166  0.789092  0.585545  1
  Cu  Cu143  1  0.706039  0.041735  0.617739  1
  Cu  Cu144  1  0.049180  0.718901  0.618137  1
  Cu  Cu145  1  1.001449  0.333307  0.635762  1
  Cu  Cu146  1  0.348630  1.002338  0.634601  1
  Cu  Cu147  1  0.261066  0.267016  0.675408  1
  Cu  Cu148  1  0.630540  0.300271  0.652029  1
  Cu  Cu149  1  0.964853  0.969407  0.651650  1
  Cu  Cu150  1  0.293237  0.624369  0.650522  1
  Cu  Cu151  1  0.670130  0.681490  0.635715  1
  Cu  Cu152  1  0.589230  0.919609  0.665886  1
  Cu  Cu153  1  0.931881  0.595348  0.675505  1
  Cu  Cu154  1  0.891827  0.223985  0.682165  1
  Cu  Cu155  1  0.223657  0.898287  0.690477  1
  Cu  Cu156  1  0.143377  0.137894  0.713101  1
  Cu  Cu157  1  0.507412  0.189221  0.701724  1
  Cu  Cu158  1  0.855007  0.840825  0.701083  1
  Cu  Cu159  1  0.176264  0.513021  0.697967  1
  Cu  Cu160  1  0.564424  0.556341  0.690082  1
  Cu  Cu161  1  0.475049  0.809657  0.714414  1
  Cu  Cu162  1  0.804873  0.475753  0.712977  1
