# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41520509
_cell_length_b   16.32574044
_cell_length_c   49.58173396
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr72
_cell_volume   3573.92537614
_cell_formula_units_Z   72
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  0.513188  0.490738  0.333950  1
  Zr  Zr2  1  0.513188  0.261434  0.283571  1
  Zr  Zr3  1  0.513188  0.875008  0.308406  1
  Zr  Zr4  1  0.013188  0.761434  0.283571  1
  Zr  Zr5  1  0.013188  0.375008  0.308406  1
  Zr  Zr6  1  0.013188  0.990738  0.333950  1
  Zr  Zr7  1  0.013188  0.568867  0.294208  1
  Zr  Zr8  1  0.013188  0.181604  0.319711  1
  Zr  Zr9  1  0.013188  0.950804  0.273334  1
  Zr  Zr10  1  0.513188  0.681604  0.319711  1
  Zr  Zr11  1  0.513188  0.450804  0.273334  1
  Zr  Zr12  1  0.513188  0.068867  0.294208  1
  Zr  Zr13  1  0.513188  0.335158  0.410481  1
  Zr  Zr14  1  0.513188  0.105628  0.358544  1
  Zr  Zr15  1  0.513188  0.720116  0.384385  1
  Zr  Zr16  1  0.013188  0.605628  0.358544  1
  Zr  Zr17  1  0.013188  0.220116  0.384385  1
  Zr  Zr18  1  0.013188  0.835158  0.410481  1
  Zr  Zr19  1  0.013188  0.412911  0.372068  1
  Zr  Zr20  1  0.013188  0.028105  0.397706  1
  Zr  Zr21  1  0.013188  0.797638  0.346115  1
  Zr  Zr22  1  0.513188  0.528105  0.397706  1
  Zr  Zr23  1  0.513188  0.297638  0.346115  1
  Zr  Zr24  1  0.513188  0.912911  0.372068  1
  Zr  Zr25  1  0.513188  0.180015  0.487793  1
  Zr  Zr26  1  0.513188  0.950219  0.436373  1
  Zr  Zr27  1  0.513188  0.565157  0.462085  1
  Zr  Zr28  1  0.013188  0.450219  0.436373  1
  Zr  Zr29  1  0.013188  0.065157  0.462085  1
  Zr  Zr30  1  0.013188  0.680015  0.487793  1
  Zr  Zr31  1  0.013188  0.257579  0.449074  1
  Zr  Zr32  1  0.013188  0.872537  0.474991  1
  Zr  Zr33  1  0.013188  0.642805  0.423240  1
  Zr  Zr34  1  0.513188  0.372537  0.474991  1
  Zr  Zr35  1  0.513188  0.142805  0.423240  1
  Zr  Zr36  1  0.513188  0.757579  0.449074  1
  Zr  Zr37  1  0.513188  0.024683  0.565378  1
  Zr  Zr38  1  0.513188  0.794950  0.513628  1
  Zr  Zr39  1  0.513188  0.409909  0.539544  1
  Zr  Zr40  1  0.013188  0.294950  0.513628  1
  Zr  Zr41  1  0.013188  0.909909  0.539544  1
  Zr  Zr42  1  0.013188  0.524683  0.565378  1
  Zr  Zr43  1  0.013188  0.102331  0.526534  1
  Zr  Zr44  1  0.013188  0.717268  0.552246  1
  Zr  Zr45  1  0.013188  0.487473  0.500825  1
  Zr  Zr46  1  0.513188  0.217268  0.552246  1
  Zr  Zr47  1  0.513188  0.987473  0.500825  1
  Zr  Zr48  1  0.513188  0.602331  0.526534  1
  Zr  Zr49  1  0.513188  0.869849  0.642503  1
  Zr  Zr50  1  0.513188  0.639382  0.590913  1
  Zr  Zr51  1  0.513188  0.254577  0.616550  1
  Zr  Zr52  1  0.013188  0.139382  0.590913  1
  Zr  Zr53  1  0.013188  0.754577  0.616550  1
  Zr  Zr54  1  0.013188  0.369849  0.642503  1
  Zr  Zr55  1  0.013188  0.947371  0.604234  1
  Zr  Zr56  1  0.013188  0.561859  0.630074  1
  Zr  Zr57  1  0.013188  0.332330  0.578137  1
  Zr  Zr58  1  0.513188  0.061859  0.630074  1
  Zr  Zr59  1  0.513188  0.832330  0.578137  1
  Zr  Zr60  1  0.513188  0.447371  0.604234  1
  Zr  Zr61  1  0.513188  0.716683  0.715284  1
  Zr  Zr62  1  0.513188  0.485883  0.668908  1
  Zr  Zr63  1  0.513188  0.098620  0.694410  1
  Zr  Zr64  1  0.013188  0.985883  0.668908  1
  Zr  Zr65  1  0.013188  0.598620  0.694410  1
  Zr  Zr66  1  0.013188  0.216683  0.715284  1
  Zr  Zr67  1  0.013188  0.792480  0.680213  1
  Zr  Zr68  1  0.013188  0.406054  0.705048  1
  Zr  Zr69  1  0.013188  0.176749  0.654669  1
  Zr  Zr70  1  0.513188  0.906054  0.705048  1
  Zr  Zr71  1  0.513188  0.676749  0.654669  1
  Zr  Zr72  1  0.513188  0.292480  0.680213  1
