# generated using pymatgen
data_Zr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12573951
_cell_length_b   13.57543856
_cell_length_c   47.71958715
_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   3867.86113922
_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  0.369154  0.732032  0.310810  1
  Zr  Zr2  1  0.568645  0.071111  0.338178  1
  Zr  Zr3  1  0.154362  0.499175  0.296339  1
  Zr  Zr4  1  0.855996  0.686830  0.311909  1
  Zr  Zr5  1  0.085573  0.095343  0.330074  1
  Zr  Zr6  1  0.629695  0.448316  0.305250  1
  Zr  Zr7  1  0.795714  0.912244  0.300951  1
  Zr  Zr8  1  0.879174  0.261476  0.302570  1
  Zr  Zr9  1  0.003579  0.537219  0.353796  1
  Zr  Zr10  1  0.804184  0.716276  0.376567  1
  Zr  Zr11  1  0.900536  0.970873  0.387752  1
  Zr  Zr12  1  0.693203  0.325742  0.358971  1
  Zr  Zr13  1  0.318732  0.718601  0.376833  1
  Zr  Zr14  1  0.407039  0.970338  0.400651  1
  Zr  Zr15  1  0.210677  0.345907  0.347089  1
  Zr  Zr16  1  0.149649  0.879270  0.345857  1
  Zr  Zr17  1  0.303749  0.168552  0.385902  1
  Zr  Zr18  1  0.489393  0.504809  0.388428  1
  Zr  Zr19  1  0.243953  0.605082  0.431348  1
  Zr  Zr20  1  0.534857  0.980261  0.467304  1
  Zr  Zr21  1  0.104077  0.346652  0.411508  1
  Zr  Zr22  1  0.761467  0.629054  0.441925  1
  Zr  Zr23  1  0.015879  0.958563  0.452838  1
  Zr  Zr24  1  0.594877  0.316886  0.424050  1
  Zr  Zr25  1  0.602246  0.812449  0.427337  1
  Zr  Zr26  1  0.839327  0.135881  0.428389  1
  Zr  Zr27  1  0.920001  0.440777  0.466182  1
  Zr  Zr28  1  0.838214  0.611249  0.505011  1
  Zr  Zr29  1  0.901179  0.871383  0.513894  1
  Zr  Zr30  1  0.667899  0.226038  0.483444  1
  Zr  Zr31  1  0.333476  0.585191  0.494231  1
  Zr  Zr32  1  0.423006  0.903839  0.527891  1
  Zr  Zr33  1  0.177075  0.264820  0.471599  1
  Zr  Zr34  1  0.186198  0.774792  0.473940  1
  Zr  Zr35  1  0.216251  0.076680  0.506171  1
  Zr  Zr36  1  0.501207  0.399785  0.513393  1
  Zr  Zr37  1  0.229585  0.507830  0.553831  1
  Zr  Zr38  1  0.524580  0.871379  0.593224  1
  Zr  Zr39  1  0.084425  0.252245  0.536822  1
  Zr  Zr40  1  0.761064  0.539374  0.566034  1
  Zr  Zr41  1  0.004018  0.830881  0.574813  1
  Zr  Zr42  1  0.570564  0.192201  0.546210  1
  Zr  Zr43  1  0.556573  0.712890  0.546350  1
  Zr  Zr44  1  0.874682  0.032800  0.563480  1
  Zr  Zr45  1  0.869181  0.341562  0.586023  1
  Zr  Zr46  1  0.840545  0.491160  0.630633  1
  Zr  Zr47  1  0.880804  0.793358  0.638614  1
  Zr  Zr48  1  0.661887  0.135323  0.611230  1
  Zr  Zr49  1  0.324460  0.457851  0.613157  1
  Zr  Zr50  1  0.370159  0.817188  0.653676  1
  Zr  Zr51  1  0.196395  0.199904  0.598796  1
  Zr  Zr52  1  0.181892  0.664344  0.602187  1
  Zr  Zr53  1  0.189034  0.989012  0.621577  1
  Zr  Zr54  1  0.499225  0.301213  0.647552  1
  Zr  Zr55  1  0.197634  0.442507  0.679765  1
  Zr  Zr56  1  0.412412  0.677319  0.709047  1
  Zr  Zr57  1  0.036743  0.129658  0.664481  1
  Zr  Zr58  1  0.710575  0.488315  0.694773  1
  Zr  Zr59  1  0.939958  0.728405  0.699702  1
  Zr  Zr60  1  0.498385  0.082891  0.672253  1
  Zr  Zr61  1  0.534466  0.620116  0.653357  1
  Zr  Zr62  1  0.720850  0.913694  0.693204  1
  Zr  Zr63  1  0.799687  0.272060  0.697908  1
  Cu  Cu64  1  0.312774  0.929611  0.297872  1
  Cu  Cu65  1  0.416810  0.245685  0.311448  1
  Cu  Cu66  1  0.473070  0.572934  0.338544  1
  Cu  Cu67  1  0.618681  0.870673  0.350538  1
  Cu  Cu68  1  0.866860  0.178887  0.374144  1
  Cu  Cu69  1  0.895895  0.493997  0.405022  1
  Cu  Cu70  1  0.096736  0.804054  0.417956  1
  Cu  Cu71  1  0.338198  0.126121  0.441282  1
  Cu  Cu72  1  0.441771  0.452531  0.454973  1
  Cu  Cu73  1  0.619939  0.764700  0.480996  1
  Cu  Cu74  1  0.782758  0.073281  0.508637  1
  Cu  Cu75  1  0.921481  0.403421  0.521130  1
  Cu  Cu76  1  0.129704  0.706191  0.539980  1
  Cu  Cu77  1  0.319615  0.027471  0.567513  1
  Cu  Cu78  1  0.449337  0.354478  0.572389  1
  Cu  Cu79  1  0.638668  0.668185  0.600708  1
  Cu  Cu80  1  0.746444  0.973772  0.636665  1
  Cu  Cu81  1  0.970705  0.302085  0.641818  1
  Cu  Cu82  1  0.091159  0.625267  0.662091  1
  Cu  Cu83  1  0.143232  0.930412  0.681181  1
  Cu  Cu84  1  0.321373  0.265087  0.697912  1
