# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52456000
_cell_length_b   15.93023500
_cell_length_c   46.70682248
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.05491387
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr78
_cell_volume   4047.41800222
_cell_formula_units_Z   78
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  0.771428  0.165198  0.282411  1
  Zr  Zr2  1  0.931407  0.495117  0.293728  1
  Zr  Zr3  1  0.103091  0.823819  0.304020  1
  Zr  Zr4  1  0.338877  0.004792  0.278105  1
  Zr  Zr5  1  0.492634  0.329221  0.288063  1
  Zr  Zr6  1  0.656755  0.660286  0.299428  1
  Zr  Zr7  1  0.262851  0.155661  0.316377  1
  Zr  Zr8  1  0.427737  0.484508  0.327306  1
  Zr  Zr9  1  0.590468  0.815195  0.338531  1
  Zr  Zr10  1  0.824211  0.987411  0.309697  1
  Zr  Zr11  1  0.986635  0.320234  0.321816  1
  Zr  Zr12  1  0.150947  0.649232  0.333135  1
  Zr  Zr13  1  0.749904  0.143523  0.350031  1
  Zr  Zr14  1  0.914901  0.474408  0.361697  1
  Zr  Zr15  1  0.078817  0.803574  0.372999  1
  Zr  Zr16  1  0.320504  0.979769  0.344908  1
  Zr  Zr17  1  0.488824  0.309381  0.356082  1
  Zr  Zr18  1  0.652029  0.639111  0.367335  1
  Zr  Zr19  1  0.242697  0.133796  0.385365  1
  Zr  Zr20  1  0.407180  0.463528  0.396632  1
  Zr  Zr21  1  0.572030  0.793192  0.408001  1
  Zr  Zr22  1  0.818740  0.968520  0.379393  1
  Zr  Zr23  1  0.984275  0.298366  0.390928  1
  Zr  Zr24  1  0.148608  0.628449  0.402401  1
  Zr  Zr25  1  0.736309  0.122989  0.419522  1
  Zr  Zr26  1  0.901396  0.452935  0.431014  1
  Zr  Zr27  1  0.066116  0.782820  0.442461  1
  Zr  Zr28  1  0.313981  0.957905  0.413833  1
  Zr  Zr29  1  0.479429  0.288160  0.425383  1
  Zr  Zr30  1  0.643917  0.617874  0.436736  1
  Zr  Zr31  1  0.230872  0.112494  0.454145  1
  Zr  Zr32  1  0.395698  0.442465  0.465589  1
  Zr  Zr33  1  0.560584  0.772199  0.477043  1
  Zr  Zr34  1  0.808975  0.947653  0.448388  1
  Zr  Zr35  1  0.974131  0.277399  0.459855  1
  Zr  Zr36  1  0.138811  0.607363  0.471319  1
  Zr  Zr37  1  0.725432  0.101995  0.488642  1
  Zr  Zr38  1  0.890237  0.431840  0.500075  1
  Zr  Zr39  1  0.055258  0.761753  0.511588  1
  Zr  Zr40  1  0.303771  0.937041  0.482893  1
  Zr  Zr41  1  0.468792  0.266955  0.494405  1
  Zr  Zr42  1  0.633597  0.596799  0.505838  1
  Zr  Zr43  1  0.220219  0.091432  0.523161  1
  Zr  Zr44  1  0.384898  0.421395  0.534625  1
  Zr  Zr45  1  0.550054  0.751141  0.546092  1
  Zr  Zr46  1  0.798446  0.926596  0.517437  1
  Zr  Zr47  1  0.963332  0.256330  0.528892  1
  Zr  Zr48  1  0.128158  0.586301  0.540335  1
  Zr  Zr49  1  0.715112  0.080921  0.557744  1
  Zr  Zr50  1  0.879601  0.410634  0.569097  1
  Zr  Zr51  1  0.045048  0.740890  0.580648  1
  Zr  Zr52  1  0.292913  0.915974  0.552020  1
  Zr  Zr53  1  0.457634  0.245859  0.563466  1
  Zr  Zr54  1  0.622721  0.575806  0.574958  1
  Zr  Zr55  1  0.210421  0.070346  0.592079  1
  Zr  Zr56  1  0.374754  0.400428  0.603552  1
  Zr  Zr57  1  0.540290  0.730274  0.615087  1
  Zr  Zr58  1  0.786999  0.905602  0.586479  1
  Zr  Zr59  1  0.951850  0.235267  0.597848  1
  Zr  Zr60  1  0.116333  0.564998  0.609115  1
  Zr  Zr61  1  0.707000  0.059683  0.627145  1
  Zr  Zr62  1  0.870206  0.389414  0.638399  1
  Zr  Zr63  1  0.038526  0.719026  0.649572  1
  Zr  Zr64  1  0.280212  0.895221  0.621481  1
  Zr  Zr65  1  0.444129  0.224386  0.632783  1
  Zr  Zr66  1  0.609125  0.555271  0.644449  1
  Zr  Zr67  1  0.208082  0.049563  0.661345  1
  Zr  Zr68  1  0.372395  0.378561  0.672664  1
  Zr  Zr69  1  0.534818  0.711383  0.684784  1
  Zr  Zr70  1  0.768562  0.883600  0.655949  1
  Zr  Zr71  1  0.931293  0.214287  0.667174  1
  Zr  Zr72  1  0.096178  0.543134  0.678104  1
  Zr  Zr73  1  0.702275  0.038508  0.695052  1
  Zr  Zr74  1  0.866396  0.369573  0.706418  1
  Zr  Zr75  1  0.020153  0.694003  0.716376  1
  Zr  Zr76  1  0.255938  0.874975  0.690460  1
  Zr  Zr77  1  0.427623  0.203678  0.700752  1
  Zr  Zr78  1  0.587602  0.533596  0.712069  1
