# generated using pymatgen
data_Zr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11301096
_cell_length_b   9.61141104
_cell_length_c   46.13237569
_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   2571.39857991
_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  0.686515  0.747847  0.289770  1
  Zr  Zr2  1  0.902515  0.179521  0.318451  1
  Zr  Zr3  1  0.791488  0.466878  0.303903  1
  Zr  Zr4  1  0.019082  0.909218  0.335002  1
  Zr  Zr5  1  0.301400  0.466878  0.303891  1
  Zr  Zr6  1  0.515501  0.909342  0.334994  1
  Zr  Zr7  1  0.127230  0.628914  0.351121  1
  Zr  Zr8  1  0.349193  0.073056  0.382541  1
  Zr  Zr9  1  0.235453  0.349617  0.366096  1
  Zr  Zr10  1  0.460437  0.795853  0.398210  1
  Zr  Zr11  1  0.739547  0.349635  0.366093  1
  Zr  Zr12  1  0.960885  0.795844  0.398213  1
  Zr  Zr13  1  0.570821  0.516237  0.413621  1
  Zr  Zr14  1  0.793634  0.961844  0.445300  1
  Zr  Zr15  1  0.682630  0.239607  0.429344  1
  Zr  Zr16  1  0.904383  0.683629  0.460709  1
  Zr  Zr17  1  0.182388  0.239619  0.429347  1
  Zr  Zr18  1  0.404645  0.683633  0.460707  1
  Zr  Zr19  1  0.015723  0.406047  0.476316  1
  Zr  Zr20  1  0.237875  0.850335  0.507763  1
  Zr  Zr21  1  0.127294  0.128592  0.492148  1
  Zr  Zr22  1  0.348598  0.572512  0.523391  1
  Zr  Zr23  1  0.626715  0.128593  0.492148  1
  Zr  Zr24  1  0.849311  0.572506  0.523392  1
  Zr  Zr25  1  0.460685  0.295962  0.539129  1
  Zr  Zr26  1  0.682134  0.738881  0.570177  1
  Zr  Zr27  1  0.571051  0.016898  0.554787  1
  Zr  Zr28  1  0.795207  0.462815  0.586420  1
  Zr  Zr29  1  0.071291  0.016888  0.554785  1
  Zr  Zr30  1  0.292947  0.462827  0.586421  1
  Zr  Zr31  1  0.904609  0.183759  0.601512  1
  Zr  Zr32  1  0.127946  0.630655  0.634470  1
  Zr  Zr33  1  0.012915  0.902825  0.617495  1
  Zr  Zr34  1  0.238107  0.350208  0.649033  1
  Zr  Zr35  1  0.515285  0.902795  0.617498  1
  Zr  Zr36  1  0.737497  0.350121  0.649036  1
  Zr  Zr37  1  0.348722  0.072128  0.662289  1
  Zr  Zr38  1  0.569775  0.514059  0.696016  1
  Zr  Zr39  1  0.465127  0.796466  0.681690  1
  Zr  Zr40  1  0.684867  0.226321  0.709555  1
  Zr  Zr41  1  0.955926  0.796532  0.681708  1
  Zr  Zr42  1  0.167670  0.226695  0.709583  1
  Cu  Cu43  1  0.178884  0.732481  0.293708  1
  Cu  Cu44  1  0.407819  0.190205  0.322892  1
  Cu  Cu45  1  0.628026  0.630600  0.351152  1
  Cu  Cu46  1  0.849031  0.072709  0.382272  1
  Cu  Cu47  1  0.071389  0.517353  0.413710  1
  Cu  Cu48  1  0.293595  0.961785  0.445112  1
  Cu  Cu49  1  0.515793  0.406171  0.476393  1
  Cu  Cu50  1  0.737951  0.850495  0.507818  1
  Cu  Cu51  1  0.960226  0.295038  0.538935  1
  Cu  Cu52  1  0.182231  0.739072  0.570515  1
  Cu  Cu53  1  0.404973  0.184479  0.601183  1
  Cu  Cu54  1  0.626513  0.627652  0.633639  1
  Cu  Cu55  1  0.848675  0.071717  0.662655  1
  Cu  Cu56  1  0.067468  0.509644  0.692742  1
