# generated using pymatgen
data_ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.86873930
_cell_length_b   10.74587733
_cell_length_c   46.03119256
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.70988673
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu
_chemical_formula_sum   'Zr63 Cu63'
_cell_volume   4860.73569736
_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  0.026426  0.261309  0.323259  1
  Zr  Zr2  1  0.359759  0.927976  0.323259  1
  Zr  Zr3  1  0.421522  0.323887  0.286195  1
  Zr  Zr4  1  0.693093  0.594643  0.323259  1
  Zr  Zr5  1  0.754855  0.990554  0.286195  1
  Zr  Zr6  1  0.723740  0.289226  0.304148  1
  Zr  Zr7  1  0.088188  0.657220  0.286195  1
  Zr  Zr8  1  0.057074  0.955893  0.304148  1
  Zr  Zr9  1  0.390407  0.622559  0.304148  1
  Zr  Zr10  1  0.934126  0.188687  0.388029  1
  Zr  Zr11  1  0.267460  0.855354  0.388029  1
  Zr  Zr12  1  0.328361  0.240010  0.346070  1
  Zr  Zr13  1  0.600793  0.522021  0.388029  1
  Zr  Zr14  1  0.661694  0.906677  0.346070  1
  Zr  Zr15  1  0.631066  0.213465  0.366161  1
  Zr  Zr16  1  0.995028  0.573343  0.346070  1
  Zr  Zr17  1  0.964399  0.880131  0.366161  1
  Zr  Zr18  1  0.297733  0.546798  0.366161  1
  Zr  Zr19  1  0.836512  0.108813  0.450618  1
  Zr  Zr20  1  0.169845  0.775480  0.450618  1
  Zr  Zr21  1  0.234480  0.162151  0.408961  1
  Zr  Zr22  1  0.503179  0.442147  0.450618  1
  Zr  Zr23  1  0.567813  0.828817  0.408961  1
  Zr  Zr24  1  0.535289  0.134760  0.429336  1
  Zr  Zr25  1  0.901146  0.495484  0.408961  1
  Zr  Zr26  1  0.868622  0.801427  0.429336  1
  Zr  Zr27  1  0.201956  0.468094  0.429336  1
  Zr  Zr28  1  0.741239  0.031667  0.513737  1
  Zr  Zr29  1  0.074573  0.698334  0.513737  1
  Zr  Zr30  1  0.138076  0.083152  0.471709  1
  Zr  Zr31  1  0.407906  0.365001  0.513737  1
  Zr  Zr32  1  0.471409  0.749819  0.471709  1
  Zr  Zr33  1  0.439868  0.057678  0.492783  1
  Zr  Zr34  1  0.804742  0.416485  0.471709  1
  Zr  Zr35  1  0.773201  0.724345  0.492783  1
  Zr  Zr36  1  0.106535  0.391012  0.492783  1
  Zr  Zr37  1  0.645216  0.953265  0.576470  1
  Zr  Zr38  1  0.978549  0.619932  0.576470  1
  Zr  Zr39  1  0.042333  0.005036  0.534379  1
  Zr  Zr40  1  0.311882  0.286599  0.576470  1
  Zr  Zr41  1  0.375667  0.671702  0.534379  1
  Zr  Zr42  1  0.343688  0.979110  0.555476  1
  Zr  Zr43  1  0.709000  0.338369  0.534379  1
  Zr  Zr44  1  0.677022  0.645777  0.555476  1
  Zr  Zr45  1  0.010355  0.312443  0.555476  1
  Zr  Zr46  1  0.549573  0.873050  0.639143  1
  Zr  Zr47  1  0.882906  0.539717  0.639143  1
  Zr  Zr48  1  0.946540  0.927525  0.597415  1
  Zr  Zr49  1  0.216240  0.206384  0.639143  1
  Zr  Zr50  1  0.279873  0.594192  0.597415  1
  Zr  Zr51  1  0.249036  0.902159  0.619188  1
  Zr  Zr52  1  0.613206  0.260858  0.597415  1
  Zr  Zr53  1  0.582369  0.568826  0.619188  1
  Zr  Zr54  1  0.915702  0.235493  0.619188  1
  Zr  Zr55  1  0.459286  0.794530  0.699920  1
  Zr  Zr56  1  0.792619  0.461197  0.699920  1
  Zr  Zr57  1  0.850396  0.848583  0.660500  1
  Zr  Zr58  1  0.125953  0.127863  0.699920  1
  Zr  Zr59  1  0.183729  0.515249  0.660500  1
  Zr  Zr60  1  0.155567  0.827119  0.681436  1
  Zr  Zr61  1  0.517063  0.181916  0.660500  1
  Zr  Zr62  1  0.488900  0.493786  0.681436  1
  Zr  Zr63  1  0.822234  0.160453  0.681436  1
  Cu  Cu64  1  0.914106  0.470279  0.295531  1
  Cu  Cu65  1  0.247440  0.136945  0.295531  1
  Cu  Cu66  1  0.199450  0.441530  0.313566  1
  Cu  Cu67  1  0.580773  0.803612  0.295531  1
  Cu  Cu68  1  0.532783  0.108196  0.313566  1
  Cu  Cu69  1  0.513010  0.419357  0.336897  1
  Cu  Cu70  1  0.866117  0.774863  0.313566  1
  Cu  Cu71  1  0.846343  0.086023  0.336897  1
  Cu  Cu72  1  0.179676  0.752690  0.336897  1
  Cu  Cu73  1  0.815557  0.393841  0.355894  1
  Cu  Cu74  1  0.148890  0.060508  0.355894  1
  Cu  Cu75  1  0.113751  0.367023  0.376451  1
  Cu  Cu76  1  0.482223  0.727175  0.355894  1
  Cu  Cu77  1  0.447085  0.033690  0.376451  1
  Cu  Cu78  1  0.418399  0.341967  0.398045  1
  Cu  Cu79  1  0.780418  0.700357  0.376451  1
  Cu  Cu80  1  0.751732  0.008634  0.398045  1
  Cu  Cu81  1  0.085066  0.675300  0.398045  1
  Cu  Cu82  1  0.717987  0.314717  0.419190  1
  Cu  Cu83  1  0.051320  0.981383  0.419190  1
  Cu  Cu84  1  0.019104  0.288942  0.440671  1
  Cu  Cu85  1  0.384653  0.648050  0.419190  1
  Cu  Cu86  1  0.352437  0.955609  0.440671  1
  Cu  Cu87  1  0.320870  0.263003  0.461396  1
  Cu  Cu88  1  0.685770  0.622275  0.440671  1
  Cu  Cu89  1  0.654204  0.929669  0.461396  1
  Cu  Cu90  1  0.987537  0.596336  0.461396  1
  Cu  Cu91  1  0.621982  0.236731  0.481929  1
  Cu  Cu92  1  0.955315  0.903398  0.481929  1
  Cu  Cu93  1  0.923926  0.211060  0.502895  1
  Cu  Cu94  1  0.288649  0.570065  0.481929  1
  Cu  Cu95  1  0.257260  0.877726  0.502895  1
  Cu  Cu96  1  0.225071  0.184964  0.524082  1
  Cu  Cu97  1  0.590593  0.544393  0.502895  1
  Cu  Cu98  1  0.558404  0.851631  0.524082  1
  Cu  Cu99  1  0.891737  0.518298  0.524082  1
  Cu  Cu100  1  0.526386  0.158996  0.545220  1
  Cu  Cu101  1  0.859720  0.825662  0.545220  1
  Cu  Cu102  1  0.828298  0.133491  0.566296  1
  Cu  Cu103  1  0.193053  0.492329  0.545220  1
  Cu  Cu104  1  0.161631  0.800158  0.566296  1
  Cu  Cu105  1  0.128524  0.106504  0.586656  1
  Cu  Cu106  1  0.494965  0.466824  0.566296  1
  Cu  Cu107  1  0.461857  0.773171  0.586656  1
  Cu  Cu108  1  0.795190  0.439837  0.586656  1
  Cu  Cu109  1  0.431733  0.080808  0.607772  1
  Cu  Cu110  1  0.765066  0.747475  0.607772  1
  Cu  Cu111  1  0.731463  0.054067  0.629356  1
  Cu  Cu112  1  0.098400  0.414142  0.607772  1
  Cu  Cu113  1  0.064796  0.720734  0.629356  1
  Cu  Cu114  1  0.030128  0.026886  0.650019  1
  Cu  Cu115  1  0.398129  0.387400  0.629356  1
  Cu  Cu116  1  0.363462  0.693553  0.650019  1
  Cu  Cu117  1  0.696795  0.360219  0.650019  1
  Cu  Cu118  1  0.344961  0.005944  0.672218  1
  Cu  Cu119  1  0.678295  0.672611  0.672218  1
  Cu  Cu120  1  0.640697  0.979898  0.690409  1
  Cu  Cu121  1  0.011628  0.339277  0.672218  1
  Cu  Cu122  1  0.974030  0.646565  0.690409  1
  Cu  Cu123  1  0.937584  0.955062  0.708511  1
  Cu  Cu124  1  0.307364  0.313232  0.690409  1
  Cu  Cu125  1  0.270917  0.621728  0.708511  1
  Cu  Cu126  1  0.604251  0.288395  0.708511  1
