# generated using pymatgen
data_Zr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.60143148
_cell_length_b   13.59865616
_cell_length_c   51.05601998
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cu
_chemical_formula_sum   'Zr162 Cu54'
_cell_volume   9396.04665916
_cell_formula_units_Z   54
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  1.001660  0.502379  0.281646  1
  Zr  Zr2  1  0.334994  0.169045  0.281646  1
  Zr  Zr3  1  0.310122  0.477707  0.303062  1
  Zr  Zr4  1  0.668327  0.835712  0.281646  1
  Zr  Zr5  1  0.643456  0.144374  0.303062  1
  Zr  Zr6  1  0.608421  0.441747  0.331891  1
  Zr  Zr7  1  0.976789  0.811040  0.303062  1
  Zr  Zr8  1  0.941754  0.108413  0.331891  1
  Zr  Zr9  1  0.275088  0.775080  0.331891  1
  Zr  Zr10  1  0.168650  0.335389  0.281644  1
  Zr  Zr11  1  0.501983  1.002056  0.281644  1
  Zr  Zr12  1  0.477296  0.310516  0.303067  1
  Zr  Zr13  1  0.835317  0.668722  0.281644  1
  Zr  Zr14  1  0.810630  0.977183  0.303067  1
  Zr  Zr15  1  0.774688  0.275493  0.331884  1
  Zr  Zr16  1  0.143963  0.643849  0.303067  1
  Zr  Zr17  1  0.108021  0.942160  0.331884  1
  Zr  Zr18  1  0.441354  0.608827  0.331884  1
  Zr  Zr19  1  0.966922  0.300585  0.301561  1
  Zr  Zr20  1  0.300255  0.967252  0.301561  1
  Zr  Zr21  1  0.281269  0.281669  0.331533  1
  Zr  Zr22  1  0.633589  0.633918  0.301561  1
  Zr  Zr23  1  0.614602  0.948336  0.331533  1
  Zr  Zr24  1  0.696450  0.363601  0.280559  1
  Zr  Zr25  1  0.947936  0.615003  0.331533  1
  Zr  Zr26  1  0.029783  0.030268  0.280559  1
  Zr  Zr27  1  0.363116  0.696935  0.280559  1
  Zr  Zr28  1  0.914135  0.412421  0.355511  1
  Zr  Zr29  1  0.247469  0.079088  0.355511  1
  Zr  Zr30  1  0.214077  0.381523  0.383017  1
  Zr  Zr31  1  0.580802  0.745755  0.355511  1
  Zr  Zr32  1  0.547411  0.048189  0.383017  1
  Zr  Zr33  1  0.518096  0.351462  0.407894  1
  Zr  Zr34  1  0.880744  0.714856  0.383017  1
  Zr  Zr35  1  0.851430  0.018129  0.407894  1
  Zr  Zr36  1  0.184763  0.684796  0.407894  1
  Zr  Zr37  1  0.078707  0.247840  0.355512  1
  Zr  Zr38  1  0.412040  0.914507  0.355512  1
  Zr  Zr39  1  0.381140  0.214465  0.383015  1
  Zr  Zr40  1  0.745373  0.581173  0.355512  1
  Zr  Zr41  1  0.714474  0.881132  0.383015  1
  Zr  Zr42  1  0.684408  0.185146  0.407896  1
  Zr  Zr43  1  0.047807  0.547798  0.383015  1
  Zr  Zr44  1  0.017741  0.851813  0.407896  1
  Zr  Zr45  1  0.351075  0.518480  0.407896  1
  Zr  Zr46  1  0.883188  0.216921  0.382840  1
  Zr  Zr47  1  0.216521  0.883587  0.382840  1
  Zr  Zr48  1  0.182950  0.183326  0.407423  1
  Zr  Zr49  1  0.549854  0.550254  0.382840  1
  Zr  Zr50  1  0.516283  0.849993  0.407423  1
  Zr  Zr51  1  0.576638  0.243676  0.356003  1
  Zr  Zr52  1  0.849616  0.516659  0.407423  1
  Zr  Zr53  1  0.909971  0.910343  0.356003  1
  Zr  Zr54  1  0.243305  0.577010  0.356003  1
  Zr  Zr55  1  0.820433  0.320917  0.434184  1
  Zr  Zr56  1  0.153766  0.987583  0.434184  1
  Zr  Zr57  1  0.124048  0.290658  0.459137  1
  Zr  Zr58  1  0.487100  0.654250  0.434184  1
  Zr  Zr59  1  0.457381  0.957325  0.459137  1
  Zr  Zr60  1  0.426361  0.260306  0.485368  1
  Zr  Zr61  1  0.790714  0.623991  0.459137  1
  Zr  Zr62  1  0.759695  0.926973  0.485368  1
  Zr  Zr63  1  0.093028  0.593640  0.485368  1
  Zr  Zr64  1  0.987199  0.154154  0.434183  1
  Zr  Zr65  1  0.320532  0.820820  0.434183  1
  Zr  Zr66  1  0.290274  0.124430  0.459138  1
  Zr  Zr67  1  0.653865  0.487487  0.434183  1
  Zr  Zr68  1  0.623607  0.791097  0.459138  1
  Zr  Zr69  1  0.593257  0.093412  0.485367  1
  Zr  Zr70  1  0.956940  0.457764  0.459138  1
  Zr  Zr71  1  0.926590  0.760079  0.485367  1
  Zr  Zr72  1  0.259923  0.426745  0.485367  1
  Zr  Zr73  1  0.789640  0.123352  0.459281  1
  Zr  Zr74  1  0.122974  0.790019  0.459281  1
  Zr  Zr75  1  0.094042  0.094432  0.485467  1
  Zr  Zr76  1  0.456307  0.456686  0.459281  1
  Zr  Zr77  1  0.427376  0.761098  0.485467  1
  Zr  Zr78  1  0.488170  0.155228  0.434168  1
  Zr  Zr79  1  0.760709  0.427765  0.485467  1
  Zr  Zr80  1  0.821504  0.821895  0.434168  1
  Zr  Zr81  1  0.154837  0.488561  0.434168  1
  Zr  Zr82  1  0.730002  0.230157  0.510608  1
  Zr  Zr83  1  0.063335  0.896823  0.510608  1
  Zr  Zr84  1  0.032315  0.199805  0.536839  1
  Zr  Zr85  1  0.396668  0.563490  0.510608  1
  Zr  Zr86  1  0.365649  0.866471  0.536839  1
  Zr  Zr87  1  0.335930  0.169546  0.561791  1
  Zr  Zr88  1  0.698982  0.533138  0.536839  1
  Zr  Zr89  1  0.669263  0.836213  0.561791  1
  Zr  Zr90  1  0.002597  0.502879  0.561791  1
  Zr  Zr91  1  0.896439  0.063717  0.510609  1
  Zr  Zr92  1  0.229773  0.730384  0.510609  1
  Zr  Zr93  1  0.199423  0.032699  0.536838  1
  Zr  Zr94  1  0.563106  0.397051  0.510609  1
  Zr  Zr95  1  0.532756  0.699366  0.536838  1
  Zr  Zr96  1  0.502498  0.002976  0.561793  1
  Zr  Zr97  1  0.866089  0.366032  0.536838  1
  Zr  Zr98  1  0.835831  0.669642  0.561793  1
  Zr  Zr99  1  0.169164  0.336309  0.561793  1
  Zr  Zr100  1  0.700056  0.033777  0.536695  1
  Zr  Zr101  1  0.033389  0.700444  0.536695  1
  Zr  Zr102  1  1.001526  1.001902  0.561807  1
  Zr  Zr103  1  0.366723  0.367110  0.536695  1
  Zr  Zr104  1  0.334859  0.668568  0.561807  1
  Zr  Zr105  1  0.395654  0.062698  0.510509  1
  Zr  Zr106  1  0.668193  0.335235  0.561807  1
  Zr  Zr107  1  0.728987  0.729365  0.510509  1
  Zr  Zr108  1  0.062321  0.396031  0.510509  1
  Zr  Zr109  1  0.638267  0.139001  0.588082  1
  Zr  Zr110  1  0.971600  0.805667  0.588082  1
  Zr  Zr111  1  0.942286  0.108940  0.612959  1
  Zr  Zr112  1  0.304933  0.472334  0.588082  1
  Zr  Zr113  1  0.275619  0.775607  0.612959  1
  Zr  Zr114  1  0.242228  0.078041  0.640465  1
  Zr  Zr115  1  0.608952  0.442274  0.612959  1
  Zr  Zr116  1  0.575561  0.744708  0.640465  1
  Zr  Zr117  1  0.908894  0.411375  0.640465  1
  Zr  Zr118  1  0.805288  0.971983  0.588080  1
  Zr  Zr119  1  0.138622  0.638650  0.588080  1
  Zr  Zr120  1  0.108556  0.942664  0.612961  1
  Zr  Zr121  1  0.471955  0.305317  0.588080  1
  Zr  Zr122  1  0.441889  0.609331  0.612961  1
  Zr  Zr123  1  0.410990  0.909290  0.640464  1
  Zr  Zr124  1  0.775223  0.275998  0.612961  1
  Zr  Zr125  1  0.744323  0.575956  0.640464  1
  Zr  Zr126  1  0.077656  0.242623  0.640464  1
  Zr  Zr127  1  0.606509  0.940209  0.613135  1
  Zr  Zr128  1  0.939842  0.606875  0.613135  1
  Zr  Zr129  1  0.913058  0.913453  0.639973  1
  Zr  Zr130  1  0.273175  0.273542  0.613135  1
  Zr  Zr131  1  0.246392  0.580120  0.639973  1
  Zr  Zr132  1  0.306747  0.973804  0.588552  1
  Zr  Zr133  1  0.579725  0.246786  0.639973  1
  Zr  Zr134  1  0.640080  0.640470  0.588552  1
  Zr  Zr135  1  0.973413  0.307137  0.588552  1
  Zr  Zr136  1  0.547942  0.048716  0.664085  1
  Zr  Zr137  1  0.881275  0.715383  0.664085  1
  Zr  Zr138  1  0.846241  0.012756  0.692913  1
  Zr  Zr139  1  0.214609  0.382049  0.664085  1
  Zr  Zr140  1  0.179574  0.679423  0.692913  1
  Zr  Zr141  1  0.154703  0.988084  0.714329  1
  Zr  Zr142  1  0.512907  0.346089  0.692913  1
  Zr  Zr143  1  0.488036  0.654751  0.714329  1
  Zr  Zr144  1  0.821369  0.321418  0.714329  1
  Zr  Zr145  1  0.715009  0.881636  0.664092  1
  Zr  Zr146  1  0.048342  0.548303  0.664092  1
  Zr  Zr147  1  0.012400  0.846614  0.692908  1
  Zr  Zr148  1  0.381675  0.214969  0.664092  1
  Zr  Zr149  1  0.345733  0.513280  0.692908  1
  Zr  Zr150  1  0.321046  0.821740  0.714332  1
  Zr  Zr151  1  0.679067  0.179947  0.692908  1
  Zr  Zr152  1  0.654379  0.488407  0.714332  1
  Zr  Zr153  1  0.987713  0.155074  0.714332  1
  Zr  Zr154  1  0.522774  0.856545  0.694415  1
  Zr  Zr155  1  0.856108  0.523211  0.694415  1
  Zr  Zr156  1  0.793247  0.793528  0.715417  1
  Zr  Zr157  1  0.189441  0.189878  0.694415  1
  Zr  Zr158  1  0.126580  0.460195  0.715417  1
  Zr  Zr159  1  0.208427  0.875460  0.664443  1
  Zr  Zr160  1  0.459913  0.126861  0.715417  1
  Zr  Zr161  1  0.541761  0.542127  0.664443  1
  Zr  Zr162  1  0.875094  0.208793  0.664443  1
  Cu  Cu163  1  0.110578  0.444293  0.330634  1
  Cu  Cu164  1  0.443911  0.110959  0.330634  1
  Cu  Cu165  1  0.503607  0.504013  0.284013  1
  Cu  Cu166  1  0.777245  0.777626  0.330634  1
  Cu  Cu167  1  0.836941  0.170680  0.284013  1
  Cu  Cu168  1  0.812105  0.479136  0.308194  1
  Cu  Cu169  1  0.170274  0.837346  0.284013  1
  Cu  Cu170  1  0.145438  0.145802  0.308194  1
  Cu  Cu171  1  0.478771  0.812469  0.308194  1
  Cu  Cu172  1  0.017856  0.351572  0.408209  1
  Cu  Cu173  1  0.351189  0.018239  0.408209  1
  Cu  Cu174  1  0.411749  0.412133  0.357114  1
  Cu  Cu175  1  0.684523  0.684906  0.408209  1
  Cu  Cu176  1  0.745082  0.078800  0.357114  1
  Cu  Cu177  1  0.714552  0.381610  0.382898  1
  Cu  Cu178  1  0.078416  0.745467  0.357114  1
  Cu  Cu179  1  0.047885  0.048277  0.382898  1
  Cu  Cu180  1  0.381219  0.714944  0.382898  1
  Cu  Cu181  1  0.926708  0.260426  0.485129  1
  Cu  Cu182  1  0.260041  0.927093  0.485129  1
  Cu  Cu183  1  0.320656  0.321041  0.433793  1
  Cu  Cu184  1  0.593375  0.593760  0.485129  1
  Cu  Cu185  1  0.653989  0.987708  0.433793  1
  Cu  Cu186  1  0.623747  0.290797  0.459544  1
  Cu  Cu187  1  0.987322  0.654375  0.433793  1
  Cu  Cu188  1  0.957081  0.957464  0.459544  1
  Cu  Cu189  1  0.290414  0.624131  0.459544  1
  Cu  Cu190  1  0.835707  0.169422  0.562183  1
  Cu  Cu191  1  0.169041  0.836088  0.562183  1
  Cu  Cu192  1  0.229655  0.230037  0.510847  1
  Cu  Cu193  1  0.502374  0.502755  0.562183  1
  Cu  Cu194  1  0.562988  0.896703  0.510847  1
  Cu  Cu195  1  0.532616  0.199666  0.536432  1
  Cu  Cu196  1  0.896322  0.563370  0.510847  1
  Cu  Cu197  1  0.865949  0.866332  0.536432  1
  Cu  Cu198  1  0.199282  0.532999  0.536432  1
  Cu  Cu199  1  0.744614  0.078329  0.638862  1
  Cu  Cu200  1  0.077947  0.744996  0.638862  1
  Cu  Cu201  1  0.138507  0.138891  0.587767  1
  Cu  Cu202  1  0.411281  0.411663  0.638862  1
  Cu  Cu203  1  0.471840  0.805557  0.587767  1
  Cu  Cu204  1  0.441811  0.108852  0.613078  1
  Cu  Cu205  1  0.805174  0.472224  0.587767  1
  Cu  Cu206  1  0.775144  0.775519  0.613078  1
  Cu  Cu207  1  0.108478  0.442186  0.613078  1
  Cu  Cu208  1  0.652756  0.986450  0.711962  1
  Cu  Cu209  1  0.986089  0.653116  0.711962  1
  Cu  Cu210  1  0.045785  0.046170  0.665342  1
  Cu  Cu211  1  0.319422  0.319783  0.711962  1
  Cu  Cu212  1  0.379118  0.712837  0.665342  1
  Cu  Cu213  1  0.344258  0.011327  0.687782  1
  Cu  Cu214  1  0.712452  0.379503  0.665342  1
  Cu  Cu215  1  0.677592  0.677994  0.687782  1
  Cu  Cu216  1  0.010925  0.344661  0.687782  1
