# generated using pymatgen
data_Zr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11564422
_cell_length_b   13.57459040
_cell_length_c   47.66511740
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cu
_chemical_formula_sum   'Zr63 Cu21'
_cell_volume   3856.8381602
_cell_formula_units_Z   21
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  0.713693  0.927475  0.291897  1
  Zr  Zr2  1  0.869988  0.240155  0.310272  1
  Zr  Zr3  1  0.028584  0.557141  0.334382  1
  Zr  Zr4  1  0.865020  0.739612  0.310352  1
  Zr  Zr5  1  0.030425  0.058731  0.331466  1
  Zr  Zr6  1  0.706928  0.432233  0.292178  1
  Zr  Zr7  1  0.375420  0.739561  0.310341  1
  Zr  Zr8  1  0.528228  0.058777  0.331463  1
  Zr  Zr9  1  0.224579  0.432034  0.292160  1
  Zr  Zr10  1  0.185871  0.871564  0.352416  1
  Zr  Zr11  1  0.343770  0.187601  0.374194  1
  Zr  Zr12  1  0.501773  0.503591  0.395129  1
  Zr  Zr13  1  0.345824  0.690110  0.374210  1
  Zr  Zr14  1  0.501103  1.003274  0.394746  1
  Zr  Zr15  1  0.184270  0.371358  0.352966  1
  Zr  Zr16  1  0.844263  0.690141  0.374207  1
  Zr  Zr17  1  0.002236  1.003267  0.394745  1
  Zr  Zr18  1  0.687051  0.371380  0.352964  1
  Zr  Zr19  1  0.659945  0.819912  0.416413  1
  Zr  Zr20  1  0.817503  0.135004  0.436711  1
  Zr  Zr21  1  0.975348  0.450740  0.457989  1
  Zr  Zr22  1  0.817484  0.635145  0.436851  1
  Zr  Zr23  1  0.976111  0.951578  0.457735  1
  Zr  Zr24  1  0.659596  0.319518  0.415951  1
  Zr  Zr25  1  0.317604  0.635145  0.436853  1
  Zr  Zr26  1  0.475439  0.951584  0.457734  1
  Zr  Zr27  1  0.159906  0.319531  0.415952  1
  Zr  Zr28  1  0.133523  0.767080  0.478549  1
  Zr  Zr29  1  0.291310  0.082646  0.499530  1
  Zr  Zr30  1  0.449096  0.398212  0.520510  1
  Zr  Zr31  1  0.291310  0.582646  0.499530  1
  Zr  Zr32  1  0.449340  0.898724  0.520420  1
  Zr  Zr33  1  0.133280  0.266568  0.478639  1
  Zr  Zr34  1  0.791310  0.582646  0.499530  1
  Zr  Zr35  1  0.949345  0.898725  0.520422  1
  Zr  Zr36  1  0.633274  0.266567  0.478637  1
  Zr  Zr37  1  0.607272  0.714551  0.541070  1
  Zr  Zr38  1  0.765116  0.030288  0.562348  1
  Zr  Zr39  1  0.922675  0.345380  0.582647  1
  Zr  Zr40  1  0.765135  0.530147  0.562208  1
  Zr  Zr41  1  0.923024  0.845774  0.583108  1
  Zr  Zr42  1  0.606508  0.213714  0.541325  1
  Zr  Zr43  1  0.265016  0.530146  0.562206  1
  Zr  Zr44  1  0.422713  0.845761  0.583107  1
  Zr  Zr45  1  0.107181  0.213708  0.541325  1
  Zr  Zr46  1  0.080846  0.661701  0.603930  1
  Zr  Zr47  1  0.238849  0.977691  0.624865  1
  Zr  Zr48  1  0.396748  0.293728  0.646643  1
  Zr  Zr49  1  0.236796  0.475182  0.624849  1
  Zr  Zr50  1  0.398349  0.793933  0.646093  1
  Zr  Zr51  1  0.081516  0.162018  0.604313  1
  Zr  Zr52  1  0.738356  0.475151  0.624852  1
  Zr  Zr53  1  0.895569  0.793911  0.646096  1
  Zr  Zr54  1  0.580383  0.162025  0.604314  1
  Zr  Zr55  1  0.554036  0.608151  0.664677  1
  Zr  Zr56  1  0.712632  0.925137  0.688788  1
  Zr  Zr57  1  0.868927  0.237817  0.707163  1
  Zr  Zr58  1  0.717599  0.425680  0.688707  1
  Zr  Zr59  1  0.875691  0.733059  0.706881  1
  Zr  Zr60  1  0.552194  0.106561  0.667593  1
  Zr  Zr61  1  0.207199  0.425731  0.688718  1
  Zr  Zr62  1  0.358041  0.733258  0.706900  1
  Zr  Zr63  1  0.054391  0.106515  0.667596  1
  Cu  Cu64  1  0.210536  0.921013  0.295625  1
  Cu  Cu65  1  0.373432  0.246824  0.314437  1
  Cu  Cu66  1  0.528791  0.557719  0.334115  1
  Cu  Cu67  1  0.686579  0.873150  0.352964  1
  Cu  Cu68  1  0.843794  0.187641  0.373856  1
  Cu  Cu69  1  1.001739  0.503563  0.395705  1
  Cu  Cu70  1  0.159889  0.819789  0.416021  1
  Cu  Cu71  1  0.317679  0.135377  0.436766  1
  Cu  Cu72  1  0.475446  0.450925  0.457911  1
  Cu  Cu73  1  0.633475  0.766977  0.478605  1
  Cu  Cu74  1  0.791310  0.082646  0.499530  1
  Cu  Cu75  1  0.949144  0.398315  0.520455  1
  Cu  Cu76  1  0.107174  0.714367  0.541148  1
  Cu  Cu77  1  0.264941  0.029915  0.562293  1
  Cu  Cu78  1  0.422730  0.345503  0.583038  1
  Cu  Cu79  1  0.580880  0.661729  0.603354  1
  Cu  Cu80  1  0.738826  0.977650  0.625203  1
  Cu  Cu81  1  0.896040  0.292142  0.646095  1
  Cu  Cu82  1  0.053829  0.607573  0.664944  1
  Cu  Cu83  1  0.209187  0.918468  0.684622  1
  Cu  Cu84  1  0.372083  0.244279  0.703434  1
