# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.96138933
_cell_length_b   16.75271752
_cell_length_c   47.29367859
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.15688347
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr252
_cell_volume   13403.1162392
_cell_formula_units_Z   252
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  0.256002  0.761247  0.283845  1
  Zr  Zr2  1  0.265332  0.403405  0.302338  1
  Zr  Zr3  1  0.440490  0.380904  0.322592  1
  Zr  Zr4  1  0.589335  0.427914  0.283845  1
  Zr  Zr5  1  0.273823  0.047571  0.322592  1
  Zr  Zr6  1  0.422669  0.094580  0.283845  1
  Zr  Zr7  1  0.431999  0.736738  0.302338  1
  Zr  Zr8  1  0.607156  0.714237  0.322592  1
  Zr  Zr9  1  0.756002  0.761247  0.283845  1
  Zr  Zr10  1  0.765332  0.403405  0.302338  1
  Zr  Zr11  1  0.940490  0.380904  0.322592  1
  Zr  Zr12  1  0.089335  0.427914  0.283845  1
  Zr  Zr13  1  0.598666  0.070072  0.302338  1
  Zr  Zr14  1  0.773823  0.047571  0.322592  1
  Zr  Zr15  1  0.922669  0.094580  0.283845  1
  Zr  Zr16  1  0.931999  0.736738  0.302338  1
  Zr  Zr17  1  0.107156  0.714237  0.322592  1
  Zr  Zr18  1  0.098666  0.070072  0.302338  1
  Zr  Zr19  1  0.226404  0.866327  0.336918  1
  Zr  Zr20  1  0.206782  0.578796  0.295591  1
  Zr  Zr21  1  0.384346  0.555589  0.315182  1
  Zr  Zr22  1  0.559737  0.532994  0.336918  1
  Zr  Zr23  1  0.217679  0.222255  0.315182  1
  Zr  Zr24  1  0.393070  0.199660  0.336918  1
  Zr  Zr25  1  0.373448  0.912130  0.295591  1
  Zr  Zr26  1  0.551012  0.888922  0.315182  1
  Zr  Zr27  1  0.726404  0.866327  0.336918  1
  Zr  Zr28  1  0.706782  0.578796  0.295591  1
  Zr  Zr29  1  0.884346  0.555589  0.315182  1
  Zr  Zr30  1  0.059737  0.532994  0.336918  1
  Zr  Zr31  1  0.540115  0.245463  0.295591  1
  Zr  Zr32  1  0.717679  0.222255  0.315182  1
  Zr  Zr33  1  0.893070  0.199660  0.336918  1
  Zr  Zr34  1  0.873448  0.912130  0.295591  1
  Zr  Zr35  1  0.051012  0.888922  0.315182  1
  Zr  Zr36  1  0.040115  0.245463  0.295591  1
  Zr  Zr37  1  0.284557  0.690038  0.344387  1
  Zr  Zr38  1  0.294912  0.333047  0.364844  1
  Zr  Zr39  1  0.471589  0.309234  0.385809  1
  Zr  Zr40  1  0.617890  0.356704  0.344387  1
  Zr  Zr41  1  0.304922  0.975901  0.385809  1
  Zr  Zr42  1  0.451223  0.023371  0.344387  1
  Zr  Zr43  1  0.461579  0.666380  0.364844  1
  Zr  Zr44  1  0.638255  0.642567  0.385809  1
  Zr  Zr45  1  0.784557  0.690038  0.344387  1
  Zr  Zr46  1  0.794912  0.333047  0.364844  1
  Zr  Zr47  1  0.971589  0.309234  0.385809  1
  Zr  Zr48  1  0.117890  0.356704  0.344387  1
  Zr  Zr49  1  0.628245  0.999714  0.364844  1
  Zr  Zr50  1  0.804922  0.975901  0.385809  1
  Zr  Zr51  1  0.951223  0.023371  0.344387  1
  Zr  Zr52  1  0.961579  0.666380  0.364844  1
  Zr  Zr53  1  0.138255  0.642567  0.385809  1
  Zr  Zr54  1  0.128245  0.999714  0.364844  1
  Zr  Zr55  1  0.257558  0.793642  0.399593  1
  Zr  Zr56  1  0.237037  0.507865  0.357718  1
  Zr  Zr57  1  0.414041  0.484234  0.378470  1
  Zr  Zr58  1  0.590891  0.460308  0.399593  1
  Zr  Zr59  1  0.247374  0.150901  0.378470  1
  Zr  Zr60  1  0.424225  0.126975  0.399593  1
  Zr  Zr61  1  0.403704  0.841199  0.357718  1
  Zr  Zr62  1  0.580707  0.817567  0.378470  1
  Zr  Zr63  1  0.757558  0.793642  0.399593  1
  Zr  Zr64  1  0.737037  0.507865  0.357718  1
  Zr  Zr65  1  0.914041  0.484234  0.378470  1
  Zr  Zr66  1  0.090891  0.460308  0.399593  1
  Zr  Zr67  1  0.570370  0.174532  0.357718  1
  Zr  Zr68  1  0.747374  0.150901  0.378470  1
  Zr  Zr69  1  0.924225  0.126975  0.399593  1
  Zr  Zr70  1  0.903704  0.841199  0.357718  1
  Zr  Zr71  1  0.080707  0.817567  0.378470  1
  Zr  Zr72  1  0.070370  0.174532  0.357718  1
  Zr  Zr73  1  0.315155  0.618683  0.406668  1
  Zr  Zr74  1  0.325324  0.261552  0.427459  1
  Zr  Zr75  1  0.502284  0.237763  0.448400  1
  Zr  Zr76  1  0.648488  0.285349  0.406668  1
  Zr  Zr77  1  0.335617  0.904429  0.448400  1
  Zr  Zr78  1  0.481822  0.952016  0.406668  1
  Zr  Zr79  1  0.491990  0.594885  0.427459  1
  Zr  Zr80  1  0.668950  0.571096  0.448400  1
  Zr  Zr81  1  0.815155  0.618683  0.406668  1
  Zr  Zr82  1  0.825324  0.261552  0.427459  1
  Zr  Zr83  1  1.002284  0.237763  0.448400  1
  Zr  Zr84  1  0.148488  0.285349  0.406668  1
  Zr  Zr85  1  0.658657  0.928219  0.427459  1
  Zr  Zr86  1  0.835617  0.904429  0.448400  1
  Zr  Zr87  1  0.981822  0.952016  0.406668  1
  Zr  Zr88  1  0.991990  0.594885  0.427459  1
  Zr  Zr89  1  0.168950  0.571096  0.448400  1
  Zr  Zr90  1  0.158657  0.928219  0.427459  1
  Zr  Zr91  1  0.288381  0.722150  0.462039  1
  Zr  Zr92  1  0.267903  0.436467  0.420209  1
  Zr  Zr93  1  0.444695  0.412648  0.441134  1
  Zr  Zr94  1  0.621714  0.388816  0.462039  1
  Zr  Zr95  1  0.278029  0.079315  0.441134  1
  Zr  Zr96  1  0.455047  0.055483  0.462039  1
  Zr  Zr97  1  0.434570  0.769800  0.420209  1
  Zr  Zr98  1  0.611362  0.745982  0.441134  1
  Zr  Zr99  1  0.788381  0.722150  0.462039  1
  Zr  Zr100  1  0.767903  0.436467  0.420209  1
  Zr  Zr101  1  0.944695  0.412648  0.441134  1
  Zr  Zr102  1  0.121714  0.388816  0.462039  1
  Zr  Zr103  1  0.601237  0.103134  0.420209  1
  Zr  Zr104  1  0.778029  0.079315  0.441134  1
  Zr  Zr105  1  0.955047  0.055483  0.462039  1
  Zr  Zr106  1  0.934570  0.769800  0.420209  1
  Zr  Zr107  1  0.111362  0.745982  0.441134  1
  Zr  Zr108  1  0.101237  0.103134  0.420209  1
  Zr  Zr109  1  0.345807  0.547208  0.469221  1
  Zr  Zr110  1  0.356067  0.190063  0.490058  1
  Zr  Zr111  1  0.532966  0.166260  0.510974  1
  Zr  Zr112  1  0.679140  0.213875  0.469221  1
  Zr  Zr113  1  0.366300  0.832927  0.510974  1
  Zr  Zr114  1  0.512473  0.880542  0.469221  1
  Zr  Zr115  1  0.522734  0.523396  0.490058  1
  Zr  Zr116  1  0.699633  0.499593  0.510974  1
  Zr  Zr117  1  0.845807  0.547208  0.469221  1
  Zr  Zr118  1  0.856067  0.190063  0.490058  1
  Zr  Zr119  1  0.032966  0.166260  0.510974  1
  Zr  Zr120  1  0.179140  0.213875  0.469221  1
  Zr  Zr121  1  0.689400  0.856729  0.490058  1
  Zr  Zr122  1  0.866300  0.832927  0.510974  1
  Zr  Zr123  1  0.012473  0.880542  0.469221  1
  Zr  Zr124  1  0.022734  0.523396  0.490058  1
  Zr  Zr125  1  0.199633  0.499593  0.510974  1
  Zr  Zr126  1  0.189400  0.856729  0.490058  1
  Zr  Zr127  1  0.319072  0.650696  0.524581  1
  Zr  Zr128  1  0.298580  0.364977  0.482828  1
  Zr  Zr129  1  0.475479  0.341175  0.503744  1
  Zr  Zr130  1  0.652406  0.317363  0.524581  1
  Zr  Zr131  1  0.308812  0.007842  0.503744  1
  Zr  Zr132  1  0.485739  0.984029  0.524581  1
  Zr  Zr133  1  0.465246  0.698311  0.482828  1
  Zr  Zr134  1  0.642146  0.674508  0.503744  1
  Zr  Zr135  1  0.819072  0.650696  0.524581  1
  Zr  Zr136  1  0.798580  0.364977  0.482828  1
  Zr  Zr137  1  0.975479  0.341175  0.503744  1
  Zr  Zr138  1  0.152406  0.317363  0.524581  1
  Zr  Zr139  1  0.631913  0.031644  0.482828  1
  Zr  Zr140  1  0.808812  0.007842  0.503744  1
  Zr  Zr141  1  0.985739  0.984029  0.524581  1
  Zr  Zr142  1  0.965246  0.698311  0.482828  1
  Zr  Zr143  1  0.142146  0.674508  0.503744  1
  Zr  Zr144  1  0.131913  0.031644  0.482828  1
  Zr  Zr145  1  0.376499  0.475755  0.531763  1
  Zr  Zr146  1  0.386850  0.118589  0.552668  1
  Zr  Zr147  1  0.563643  0.094771  0.573593  1
  Zr  Zr148  1  0.709832  0.142421  0.531763  1
  Zr  Zr149  1  0.396976  0.761437  0.573593  1
  Zr  Zr150  1  0.543165  0.809088  0.531763  1
  Zr  Zr151  1  0.553517  0.451923  0.552668  1
  Zr  Zr152  1  0.730309  0.428104  0.573593  1
  Zr  Zr153  1  0.876499  0.475755  0.531763  1
  Zr  Zr154  1  0.886850  0.118589  0.552668  1
  Zr  Zr155  1  0.063643  0.094771  0.573593  1
  Zr  Zr156  1  0.209832  0.142421  0.531763  1
  Zr  Zr157  1  0.720184  0.785256  0.552668  1
  Zr  Zr158  1  0.896976  0.761437  0.573593  1
  Zr  Zr159  1  0.043165  0.809088  0.531763  1
  Zr  Zr160  1  0.053517  0.451923  0.552668  1
  Zr  Zr161  1  0.230309  0.428104  0.573593  1
  Zr  Zr162  1  0.220184  0.785256  0.552668  1
  Zr  Zr163  1  0.349724  0.579221  0.587134  1
  Zr  Zr164  1  0.329262  0.293475  0.545402  1
  Zr  Zr165  1  0.506222  0.269686  0.566343  1
  Zr  Zr166  1  0.683058  0.245888  0.587134  1
  Zr  Zr167  1  0.339556  0.936352  0.566343  1
  Zr  Zr168  1  0.516391  0.912555  0.587134  1
  Zr  Zr169  1  0.495929  0.626808  0.545402  1
  Zr  Zr170  1  0.672889  0.603019  0.566343  1
  Zr  Zr171  1  0.849724  0.579221  0.587134  1
  Zr  Zr172  1  0.829262  0.293475  0.545402  1
  Zr  Zr173  1  0.006222  0.269686  0.566343  1
  Zr  Zr174  1  0.183058  0.245888  0.587134  1
  Zr  Zr175  1  0.662596  0.960142  0.545402  1
  Zr  Zr176  1  0.839556  0.936352  0.566343  1
  Zr  Zr177  1  0.016391  0.912555  0.587134  1
  Zr  Zr178  1  0.995929  0.626808  0.545402  1
  Zr  Zr179  1  0.172889  0.603019  0.566343  1
  Zr  Zr180  1  0.162596  0.960142  0.545402  1
  Zr  Zr181  1  0.407321  0.404262  0.594209  1
  Zr  Zr182  1  0.417505  0.047003  0.615332  1
  Zr  Zr183  1  0.594509  0.023372  0.636084  1
  Zr  Zr184  1  0.740654  0.070929  0.594209  1
  Zr  Zr185  1  0.427842  0.690039  0.636084  1
  Zr  Zr186  1  0.573988  0.737596  0.594209  1
  Zr  Zr187  1  0.584172  0.380337  0.615332  1
  Zr  Zr188  1  0.761176  0.356705  0.636084  1
  Zr  Zr189  1  0.907321  0.404262  0.594209  1
  Zr  Zr190  1  0.917505  0.047003  0.615332  1
  Zr  Zr191  1  0.094509  0.023372  0.636084  1
  Zr  Zr192  1  0.240654  0.070929  0.594209  1
  Zr  Zr193  1  0.750839  0.713670  0.615332  1
  Zr  Zr194  1  0.927842  0.690039  0.636084  1
  Zr  Zr195  1  0.073988  0.737596  0.594209  1
  Zr  Zr196  1  0.084172  0.380337  0.615332  1
  Zr  Zr197  1  0.261176  0.356705  0.636084  1
  Zr  Zr198  1  0.250839  0.713670  0.615332  1
  Zr  Zr199  1  0.380323  0.507867  0.649415  1
  Zr  Zr200  1  0.359957  0.222004  0.607993  1
  Zr  Zr201  1  0.536634  0.198191  0.628958  1
  Zr  Zr202  1  0.713656  0.174533  0.649415  1
  Zr  Zr203  1  0.369967  0.864857  0.628958  1
  Zr  Zr204  1  0.546989  0.841200  0.649415  1
  Zr  Zr205  1  0.526624  0.555337  0.607993  1
  Zr  Zr206  1  0.703300  0.531524  0.628958  1
  Zr  Zr207  1  0.880323  0.507867  0.649415  1
  Zr  Zr208  1  0.859957  0.222004  0.607993  1
  Zr  Zr209  1  0.036634  0.198191  0.628958  1
  Zr  Zr210  1  0.213656  0.174533  0.649415  1
  Zr  Zr211  1  0.693291  0.888670  0.607993  1
  Zr  Zr212  1  0.869967  0.864857  0.628958  1
  Zr  Zr213  1  0.046989  0.841200  0.649415  1
  Zr  Zr214  1  0.026624  0.555337  0.607993  1
  Zr  Zr215  1  0.203300  0.531524  0.628958  1
  Zr  Zr216  1  0.193291  0.888670  0.607993  1
  Zr  Zr217  1  0.438476  0.331577  0.656885  1
  Zr  Zr218  1  0.447200  0.975649  0.678620  1
  Zr  Zr219  1  0.624764  0.952441  0.698211  1
  Zr  Zr220  1  0.771809  0.998244  0.656885  1
  Zr  Zr221  1  0.458098  0.619108  0.698211  1
  Zr  Zr222  1  0.605142  0.664911  0.656885  1
  Zr  Zr223  1  0.613867  0.308982  0.678620  1
  Zr  Zr224  1  0.791431  0.285775  0.698211  1
  Zr  Zr225  1  0.938476  0.331577  0.656885  1
  Zr  Zr226  1  0.947200  0.975649  0.678620  1
  Zr  Zr227  1  0.124764  0.952441  0.698211  1
  Zr  Zr228  1  0.271809  0.998244  0.656885  1
  Zr  Zr229  1  0.780534  0.642316  0.678620  1
  Zr  Zr230  1  0.958098  0.619108  0.698211  1
  Zr  Zr231  1  0.105142  0.664911  0.656885  1
  Zr  Zr232  1  0.113867  0.308982  0.678620  1
  Zr  Zr233  1  0.291431  0.285775  0.698211  1
  Zr  Zr234  1  0.280534  0.642316  0.678620  1
  Zr  Zr235  1  0.408877  0.436657  0.709957  1
  Zr  Zr236  1  0.391056  0.150333  0.671210  1
  Zr  Zr237  1  0.566214  0.127833  0.691465  1
  Zr  Zr238  1  0.742211  0.103324  0.709957  1
  Zr  Zr239  1  0.399547  0.794499  0.691465  1
  Zr  Zr240  1  0.575544  0.769990  0.709957  1
  Zr  Zr241  1  0.557723  0.483667  0.671210  1
  Zr  Zr242  1  0.732880  0.461166  0.691465  1
  Zr  Zr243  1  0.908877  0.436657  0.709957  1
  Zr  Zr244  1  0.891056  0.150333  0.671210  1
  Zr  Zr245  1  0.066214  0.127833  0.691465  1
  Zr  Zr246  1  0.242211  0.103324  0.709957  1
  Zr  Zr247  1  0.724390  0.817000  0.671210  1
  Zr  Zr248  1  0.899547  0.794499  0.691465  1
  Zr  Zr249  1  0.075544  0.769990  0.709957  1
  Zr  Zr250  1  0.057723  0.483667  0.671210  1
  Zr  Zr251  1  0.232880  0.461166  0.691465  1
  Zr  Zr252  1  0.224390  0.817000  0.671210  1
