# generated using pymatgen
data_Zr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05567140
_cell_length_b   9.63087954
_cell_length_c   45.95330010
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cu
_chemical_formula_sum   'Zr42 Cu14'
_cell_volume   2542.53073915
_cell_formula_units_Z   14
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  0.221394  0.442970  0.311515  1
  Zr  Zr2  1  0.112920  0.995358  0.295246  1
  Zr  Zr3  1  0.716441  0.443880  0.312705  1
  Zr  Zr4  1  0.886023  0.874294  0.355116  1
  Zr  Zr5  1  0.622008  0.743505  0.301147  1
  Zr  Zr6  1  0.826214  0.153226  0.329184  1
  Zr  Zr7  1  0.677080  0.338881  0.376620  1
  Zr  Zr8  1  0.396759  0.904786  0.339848  1
  Zr  Zr9  1  0.171019  0.334325  0.375858  1
  Zr  Zr10  1  0.477342  0.793263  0.400610  1
  Zr  Zr11  1  0.067144  0.615842  0.360372  1
  Zr  Zr12  1  0.286706  0.055873  0.392702  1
  Zr  Zr13  1  0.118180  0.226064  0.439784  1
  Zr  Zr14  1  0.975397  0.765480  0.415997  1
  Zr  Zr15  1  0.616269  0.230274  0.440413  1
  Zr  Zr16  1  0.798680  0.665935  0.473991  1
  Zr  Zr17  1  0.507021  0.509829  0.422968  1
  Zr  Zr18  1  0.724399  0.946696  0.454123  1
  Zr  Zr19  1  0.561032  0.116491  0.503285  1
  Zr  Zr20  1  0.309802  0.676092  0.468142  1
  Zr  Zr21  1  0.058834  0.112216  0.502835  1
  Zr  Zr22  1  0.248799  0.552624  0.537911  1
  Zr  Zr23  1  0.951584  0.396928  0.487549  1
  Zr  Zr24  1  0.169104  0.831829  0.518548  1
  Zr  Zr25  1  1.000604  0.998326  0.565685  1
  Zr  Zr26  1  0.748093  0.562770  0.532192  1
  Zr  Zr27  1  0.506805  1.002720  0.566331  1
  Zr  Zr28  1  0.824891  0.463199  0.590139  1
  Zr  Zr29  1  0.392568  0.282041  0.551981  1
  Zr  Zr30  1  0.611476  0.718904  0.583123  1
  Zr  Zr31  1  0.451470  0.894255  0.630253  1
  Zr  Zr32  1  0.299036  0.435437  0.605491  1
  Zr  Zr33  1  0.952803  0.889552  0.629493  1
  Zr  Zr34  1  0.107048  0.323758  0.666237  1
  Zr  Zr35  1  0.846035  0.172710  0.613409  1
  Zr  Zr36  1  0.065976  0.612760  0.645752  1
  Zr  Zr37  1  0.887752  0.784402  0.693407  1
  Zr  Zr38  1  0.626619  0.354024  0.650994  1
  Zr  Zr39  1  0.393835  0.785680  0.694627  1
  Zr  Zr40  1  0.732558  0.233412  0.710864  1
  Zr  Zr41  1  0.287775  0.075243  0.676918  1
  Zr  Zr42  1  0.493292  0.484887  0.704991  1
  Cu  Cu43  1  0.092256  0.708936  0.302737  1
  Cu  Cu44  1  0.347888  0.189011  0.333467  1
  Cu  Cu45  1  0.550322  0.594794  0.358311  1
  Cu  Cu46  1  0.792001  0.076428  0.393616  1
  Cu  Cu47  1  1.003447  0.489292  0.423771  1
  Cu  Cu48  1  0.235150  0.958787  0.457453  1
  Cu  Cu49  1  0.438772  0.390079  0.487185  1
  Cu  Cu50  1  0.662575  0.838331  0.518958  1
  Cu  Cu51  1  0.891324  0.269838  0.548683  1
  Cu  Cu52  1  0.128429  0.739398  0.582268  1
  Cu  Cu53  1  0.330594  0.152167  0.612466  1
  Cu  Cu54  1  0.569883  0.633479  0.647829  1
  Cu  Cu55  1  0.774033  0.039436  0.672688  1
  Cu  Cu56  1  0.998164  0.519585  0.703352  1
