# generated using pymatgen
data_ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.09686226
_cell_length_b   10.08031149
_cell_length_c   47.41378801
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu
_chemical_formula_sum   'Zr63 Cu63'
_cell_volume   4801.5630359
_cell_formula_units_Z   63
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  0.869221  0.189530  0.333239  1
  Zr  Zr2  1  0.198466  0.860529  0.334404  1
  Zr  Zr3  1  0.253322  0.262444  0.293925  1
  Zr  Zr4  1  0.623646  0.619656  0.276059  1
  Zr  Zr5  1  0.583528  0.925023  0.292284  1
  Zr  Zr6  1  0.553760  0.232933  0.311094  1
  Zr  Zr7  1  0.923391  0.595455  0.292034  1
  Zr  Zr8  1  0.892142  0.898249  0.310714  1
  Zr  Zr9  1  0.219446  0.560971  0.312660  1
  Zr  Zr10  1  0.765993  0.092458  0.395802  1
  Zr  Zr11  1  0.100801  0.756640  0.395985  1
  Zr  Zr12  1  0.162738  0.169318  0.354108  1
  Zr  Zr13  1  0.535774  0.530384  0.333157  1
  Zr  Zr14  1  0.492121  0.831868  0.352703  1
  Zr  Zr15  1  0.459050  0.130364  0.373073  1
  Zr  Zr16  1  0.825248  0.498146  0.352850  1
  Zr  Zr17  1  0.795790  0.804583  0.375450  1
  Zr  Zr18  1  0.122720  0.465279  0.373145  1
  Zr  Zr19  1  0.668847  0.992043  0.459170  1
  Zr  Zr20  1  1.002203  0.657306  0.459009  1
  Zr  Zr21  1  0.061688  0.070599  0.417022  1
  Zr  Zr22  1  0.437643  0.427353  0.396100  1
  Zr  Zr23  1  0.393076  0.733125  0.416880  1
  Zr  Zr24  1  0.360164  0.034480  0.437990  1
  Zr  Zr25  1  0.725168  0.400998  0.416582  1
  Zr  Zr26  1  0.696443  0.703083  0.438622  1
  Zr  Zr27  1  0.026832  0.366716  0.437526  1
  Zr  Zr28  1  0.569734  0.891722  0.522760  1
  Zr  Zr29  1  0.901424  0.558568  0.522486  1
  Zr  Zr30  1  0.962020  0.971230  0.480705  1
  Zr  Zr31  1  0.338432  0.327801  0.459760  1
  Zr  Zr32  1  0.292109  0.634211  0.480095  1
  Zr  Zr33  1  0.260090  0.933164  0.501397  1
  Zr  Zr34  1  0.626088  0.300798  0.480154  1
  Zr  Zr35  1  0.598049  0.602338  0.502275  1
  Zr  Zr36  1  0.926742  0.265992  0.501166  1
  Zr  Zr37  1  0.470072  0.791970  0.586192  1
  Zr  Zr38  1  0.800335  0.461122  0.586021  1
  Zr  Zr39  1  0.862030  0.870283  0.544404  1
  Zr  Zr40  1  0.238557  0.227791  0.523147  1
  Zr  Zr41  1  0.191810  0.534225  0.543358  1
  Zr  Zr42  1  0.162035  0.831863  0.564999  1
  Zr  Zr43  1  0.526953  0.200133  0.543655  1
  Zr  Zr44  1  0.499696  0.502044  0.565583  1
  Zr  Zr45  1  0.827014  0.166116  0.565186  1
  Zr  Zr46  1  0.362092  0.698406  0.648470  1
  Zr  Zr47  1  0.703061  0.358445  0.648832  1
  Zr  Zr48  1  0.767038  0.772488  0.609739  1
  Zr  Zr49  1  0.138443  0.131181  0.585844  1
  Zr  Zr50  1  0.094523  0.431504  0.606536  1
  Zr  Zr51  1  0.063710  0.733200  0.628940  1
  Zr  Zr52  1  0.426050  0.100949  0.606618  1
  Zr  Zr53  1  0.402589  0.404713  0.629799  1
  Zr  Zr54  1  0.731594  0.065416  0.629117  1
  Zr  Zr55  1  0.274464  0.605520  0.706388  1
  Zr  Zr56  1  0.607284  0.273222  0.706489  1
  Zr  Zr57  1  0.672677  0.676520  0.669791  1
  Zr  Zr58  1  0.039019  0.034510  0.646956  1
  Zr  Zr59  1  0.997500  0.334984  0.671558  1
  Zr  Zr60  1  0.971694  0.637752  0.689566  1
  Zr  Zr61  1  0.331789  1.001993  0.671159  1
  Zr  Zr62  1  0.304178  0.304766  0.691038  1
  Zr  Zr63  1  0.635879  0.972789  0.689368  1
  Cu  Cu64  1  0.030668  0.372971  0.319196  1
  Cu  Cu65  1  0.364772  0.042288  0.319357  1
  Cu  Cu66  1  0.433821  0.454336  0.284379  1
  Cu  Cu67  1  0.716031  0.722662  0.324005  1
  Cu  Cu68  1  0.766834  0.115109  0.285727  1
  Cu  Cu69  1  0.755799  0.390474  0.300055  1
  Cu  Cu70  1  0.114279  0.782233  0.285925  1
  Cu  Cu71  1  0.088144  0.066099  0.302541  1
  Cu  Cu72  1  0.393691  0.737503  0.299409  1
  Cu  Cu73  1  0.939289  0.285075  0.385089  1
  Cu  Cu74  1  0.275719  0.951684  0.385900  1
  Cu  Cu75  1  0.348137  0.356733  0.343239  1
  Cu  Cu76  1  0.612977  0.624891  0.385798  1
  Cu  Cu77  1  0.677035  0.018194  0.341418  1
  Cu  Cu78  1  0.652213  0.303965  0.363018  1
  Cu  Cu79  1  1.004198  0.689770  0.342329  1
  Cu  Cu80  1  0.989377  0.975742  0.364056  1
  Cu  Cu81  1  0.320882  0.637582  0.363957  1
  Cu  Cu82  1  0.839439  0.186519  0.448213  1
  Cu  Cu83  1  0.172938  0.854020  0.448321  1
  Cu  Cu84  1  0.247052  0.256363  0.406689  1
  Cu  Cu85  1  0.511796  0.524263  0.449479  1
  Cu  Cu86  1  0.571398  0.917925  0.406104  1
  Cu  Cu87  1  0.553295  0.203085  0.426866  1
  Cu  Cu88  1  0.906085  0.583863  0.405914  1
  Cu  Cu89  1  0.893372  0.875773  0.428273  1
  Cu  Cu90  1  0.221778  0.535438  0.426739  1
  Cu  Cu91  1  0.740098  0.086156  0.512035  1
  Cu  Cu92  1  0.072063  0.753977  0.511885  1
  Cu  Cu93  1  0.146022  0.155944  0.470217  1
  Cu  Cu94  1  0.411639  0.424919  0.512901  1
  Cu  Cu95  1  0.474449  0.817789  0.469716  1
  Cu  Cu96  1  0.455718  0.102778  0.490806  1
  Cu  Cu97  1  0.807910  0.483708  0.469367  1
  Cu  Cu98  1  0.794000  0.775508  0.491504  1
  Cu  Cu99  1  0.121585  0.436130  0.490598  1
  Cu  Cu100  1  0.642384  0.984229  0.575984  1
  Cu  Cu101  1  0.973139  0.653819  0.575797  1
  Cu  Cu102  1  0.045864  0.054521  0.533936  1
  Cu  Cu103  1  0.314982  0.326889  0.576241  1
  Cu  Cu104  1  0.375540  0.716540  0.533028  1
  Cu  Cu105  1  0.355050  1.002349  0.553992  1
  Cu  Cu106  1  0.710074  0.381855  0.532991  1
  Cu  Cu107  1  0.694583  0.678657  0.555878  1
  Cu  Cu108  1  0.018608  0.338157  0.553724  1
  Cu  Cu109  1  0.536609  0.887218  0.639232  1
  Cu  Cu110  1  0.880205  0.544256  0.639335  1
  Cu  Cu111  1  0.948793  0.952639  0.596308  1
  Cu  Cu112  1  0.215045  0.223683  0.640329  1
  Cu  Cu113  1  0.275635  0.613215  0.595990  1
  Cu  Cu114  1  0.254422  0.908747  0.617627  1
  Cu  Cu115  1  0.609643  0.280234  0.596562  1
  Cu  Cu116  1  0.591796  0.579718  0.619223  1
  Cu  Cu117  1  0.918959  0.244762  0.617905  1
  Cu  Cu118  1  0.452411  0.781422  0.697496  1
  Cu  Cu119  1  0.776804  0.458562  0.697918  1
  Cu  Cu120  1  0.865607  0.865878  0.664270  1
  Cu  Cu121  1  0.111049  0.112718  0.696674  1
  Cu  Cu122  1  0.176617  0.510199  0.658072  1
  Cu  Cu123  1  0.144089  0.833133  0.682006  1
  Cu  Cu124  1  0.509029  0.179858  0.658022  1
  Cu  Cu125  1  0.502042  0.499350  0.682648  1
  Cu  Cu126  1  0.837086  0.138507  0.682235  1
