# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.26449062
_cell_length_b   11.26827082
_cell_length_c   48.33165122
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr126
_cell_volume   6104.04974112
_cell_formula_units_Z   126
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  0.982014  0.317580  0.269668  1
  Zr  Zr2  1  0.318735  0.972457  0.278483  1
  Zr  Zr3  1  0.264969  0.255084  0.293991  1
  Zr  Zr4  1  0.641592  0.653872  0.280313  1
  Zr  Zr5  1  0.594847  0.927683  0.295274  1
  Zr  Zr6  1  0.563802  0.209832  0.310230  1
  Zr  Zr7  1  0.920467  0.598745  0.294694  1
  Zr  Zr8  1  0.877043  0.898013  0.309720  1
  Zr  Zr9  1  0.205140  0.539694  0.313050  1
  Zr  Zr10  1  0.030492  0.364087  0.326964  1
  Zr  Zr11  1  0.391784  0.054224  0.333826  1
  Zr  Zr12  1  0.454825  0.452573  0.286952  1
  Zr  Zr13  1  0.724913  0.729266  0.336211  1
  Zr  Zr14  1  0.791842  0.126281  0.276437  1
  Zr  Zr15  1  0.742169  0.404108  0.302427  1
  Zr  Zr16  1  0.118058  0.787906  0.286619  1
  Zr  Zr17  1  0.071368  0.076894  0.301916  1
  Zr  Zr18  1  0.395709  0.730098  0.305566  1
  Zr  Zr19  1  0.854004  0.187738  0.334034  1
  Zr  Zr20  1  0.206550  0.880540  0.340853  1
  Zr  Zr21  1  0.172937  0.173092  0.359301  1
  Zr  Zr22  1  0.548025  0.542325  0.341559  1
  Zr  Zr23  1  0.493264  0.828045  0.360922  1
  Zr  Zr24  1  0.481250  0.146674  0.386916  1
  Zr  Zr25  1  0.838188  0.503766  0.359672  1
  Zr  Zr26  1  0.818732  0.819953  0.390354  1
  Zr  Zr27  1  0.130546  0.464837  0.379516  1
  Zr  Zr28  1  0.947871  0.281813  0.390030  1
  Zr  Zr29  1  0.296178  0.966560  0.397014  1
  Zr  Zr30  1  0.366008  0.353501  0.348969  1
  Zr  Zr31  1  0.636105  0.633282  0.398302  1
  Zr  Zr32  1  0.682341  0.014177  0.353085  1
  Zr  Zr33  1  0.657807  0.313282  0.367639  1
  Zr  Zr34  1  0.018710  0.699855  0.349520  1
  Zr  Zr35  1  0.981577  0.992163  0.366978  1
  Zr  Zr36  1  0.308319  0.643651  0.368827  1
  Zr  Zr37  1  0.775752  0.106682  0.408673  1
  Zr  Zr38  1  0.110586  0.787616  0.406234  1
  Zr  Zr39  1  0.075343  0.083882  0.423768  1
  Zr  Zr40  1  0.454783  0.446728  0.405505  1
  Zr  Zr41  1  0.401387  0.736982  0.425677  1
  Zr  Zr42  1  0.386866  0.058639  0.451525  1
  Zr  Zr43  1  0.748870  0.405269  0.424872  1
  Zr  Zr44  1  0.729852  0.725976  0.453873  1
  Zr  Zr45  1  0.041795  0.375576  0.444619  1
  Zr  Zr46  1  0.870952  0.199556  0.464355  1
  Zr  Zr47  1  0.202739  0.880271  0.462669  1
  Zr  Zr48  1  0.265156  0.266369  0.414886  1
  Zr  Zr49  1  0.547939  0.540709  0.462101  1
  Zr  Zr50  1  0.586103  0.921436  0.417176  1
  Zr  Zr51  1  0.570435  0.235198  0.440453  1
  Zr  Zr52  1  0.930601  0.594506  0.415450  1
  Zr  Zr53  1  0.910033  0.910942  0.445210  1
  Zr  Zr54  1  0.222780  0.556942  0.434853  1
  Zr  Zr55  1  0.680564  0.016608  0.473103  1
  Zr  Zr56  1  0.022540  0.687642  0.471769  1
  Zr  Zr57  1  0.002158  0.002655  0.500252  1
  Zr  Zr58  1  0.360738  0.359337  0.470918  1
  Zr  Zr59  1  0.314331  0.649677  0.490599  1
  Zr  Zr60  1  0.294898  0.972955  0.518787  1
  Zr  Zr61  1  0.659765  0.322043  0.494313  1
  Zr  Zr62  1  0.641488  0.636806  0.518286  1
  Zr  Zr63  1  0.966463  0.291726  0.520404  1
  Zr  Zr64  1  0.775706  0.110076  0.529125  1
  Zr  Zr65  1  0.113904  0.781771  0.528274  1
  Zr  Zr66  1  0.169981  0.177687  0.479639  1
  Zr  Zr67  1  0.455880  0.452805  0.526939  1
  Zr  Zr68  1  0.494955  0.832607  0.481757  1
  Zr  Zr69  1  0.476678  0.147370  0.505730  1
  Zr  Zr70  1  0.841546  0.496458  0.481256  1
  Zr  Zr71  1  0.822113  0.819736  0.509443  1
  Zr  Zr72  1  0.134285  0.466757  0.499791  1
  Zr  Zr73  1  0.588505  0.928704  0.537941  1
  Zr  Zr74  1  0.933704  0.589142  0.537374  1
  Zr  Zr75  1  0.913664  0.912471  0.565189  1
  Zr  Zr76  1  0.265492  0.269857  0.535687  1
  Zr  Zr77  1  0.226411  0.558471  0.554832  1
  Zr  Zr78  1  0.205843  0.874907  0.584592  1
  Zr  Zr79  1  0.566009  0.234215  0.559589  1
  Zr  Zr80  1  0.550341  0.547977  0.582867  1
  Zr  Zr81  1  0.871288  0.203044  0.585157  1
  Zr  Zr82  1  0.681661  0.022685  0.594537  1
  Zr  Zr83  1  0.025858  0.681797  0.593808  1
  Zr  Zr84  1  0.094649  0.093837  0.555424  1
  Zr  Zr85  1  0.360692  0.362731  0.591370  1
  Zr  Zr86  1  0.406592  0.743437  0.546169  1
  Zr  Zr87  1  0.387574  0.064144  0.575171  1
  Zr  Zr88  1  0.749577  0.410774  0.548517  1
  Zr  Zr89  1  0.735056  0.732431  0.574366  1
  Zr  Zr90  1  0.061100  0.385531  0.576274  1
  Zr  Zr91  1  0.500339  0.836131  0.601741  1
  Zr  Zr92  1  0.840265  0.502853  0.603029  1
  Zr  Zr93  1  0.828125  0.825762  0.631216  1
  Zr  Zr94  1  0.188573  0.187600  0.610013  1
  Zr  Zr95  1  0.154866  0.477250  0.633064  1
  Zr  Zr96  1  0.117734  0.769558  0.650523  1
  Zr  Zr97  1  0.478636  0.156131  0.632403  1
  Zr  Zr98  1  0.454103  0.455236  0.646958  1
  Zr  Zr99  1  0.770435  0.115912  0.651074  1
  Zr  Zr100  1  0.588419  0.927088  0.658484  1
  Zr  Zr101  1  0.929893  0.588873  0.659190  1
  Zr  Zr102  1  0.005898  0.004576  0.620526  1
  Zr  Zr103  1  0.282440  0.281675  0.666008  1
  Zr  Zr104  1  0.317712  0.649460  0.609688  1
  Zr  Zr105  1  0.298256  0.965647  0.640371  1
  Zr  Zr106  1  0.655193  0.322739  0.613127  1
  Zr  Zr107  1  0.643180  0.641368  0.639120  1
  Zr  Zr108  1  0.963506  0.296321  0.640741  1
  Zr  Zr109  1  0.411531  0.740147  0.663831  1
  Zr  Zr110  1  0.744659  0.415189  0.666216  1
  Zr  Zr111  1  0.740735  0.739315  0.694476  1
  Zr  Zr112  1  0.105951  0.105326  0.673079  1
  Zr  Zr113  1  0.065076  0.392519  0.698127  1
  Zr  Zr114  1  0.018385  0.681507  0.713424  1
  Zr  Zr115  1  0.394275  0.065305  0.697615  1
  Zr  Zr116  1  0.344601  0.343132  0.723605  1
  Zr  Zr117  1  0.681619  0.016840  0.713091  1
  Zr  Zr118  1  0.494852  0.815541  0.719729  1
  Zr  Zr119  1  0.817708  0.496956  0.721559  1
  Zr  Zr120  1  0.931304  0.929719  0.686993  1
  Zr  Zr121  1  0.154430  0.151833  0.730374  1
  Zr  Zr122  1  0.259401  0.571400  0.690322  1
  Zr  Zr123  1  0.215976  0.870668  0.705348  1
  Zr  Zr124  1  0.572642  0.259581  0.689812  1
  Zr  Zr125  1  0.541596  0.541729  0.704768  1
  Zr  Zr126  1  0.871475  0.214329  0.706051  1
