# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.68416827
_cell_length_b   14.16540304
_cell_length_c   46.75576407
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   126.04967405
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr168
_cell_volume   8934.13459499
_cell_formula_units_Z   168
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  0.547220  0.311507  0.301542  1
  Zr  Zr2  1  0.213886  0.311507  0.301542  1
  Zr  Zr3  1  0.880553  0.311507  0.301542  1
  Zr  Zr4  1  0.812521  0.842372  0.287238  1
  Zr  Zr5  1  0.479188  0.842372  0.287238  1
  Zr  Zr6  1  0.145854  0.842372  0.287238  1
  Zr  Zr7  1  0.461768  0.044278  0.307660  1
  Zr  Zr8  1  0.128435  0.044278  0.307660  1
  Zr  Zr9  1  0.795101  0.044278  0.307660  1
  Zr  Zr10  1  0.730914  0.576802  0.293741  1
  Zr  Zr11  1  0.397580  0.576802  0.293741  1
  Zr  Zr12  1  0.064247  0.576802  0.293741  1
  Zr  Zr13  1  0.683743  0.251026  0.330287  1
  Zr  Zr14  1  0.350410  0.251026  0.330287  1
  Zr  Zr15  1  0.017077  0.251026  0.330287  1
  Zr  Zr16  1  0.949184  0.778790  0.315181  1
  Zr  Zr17  1  0.615851  0.778790  0.315181  1
  Zr  Zr18  1  0.282518  0.778790  0.315181  1
  Zr  Zr19  1  0.604583  0.989735  0.339337  1
  Zr  Zr20  1  0.271250  0.989735  0.339337  1
  Zr  Zr21  1  0.937917  0.989735  0.339337  1
  Zr  Zr22  1  0.867680  0.516092  0.322728  1
  Zr  Zr23  1  0.534346  0.516092  0.322728  1
  Zr  Zr24  1  0.201013  0.516092  0.322728  1
  Zr  Zr25  1  0.822450  0.193625  0.363001  1
  Zr  Zr26  1  0.489117  0.193625  0.363001  1
  Zr  Zr27  1  0.155783  0.193625  0.363001  1
  Zr  Zr28  1  0.087355  0.723583  0.347622  1
  Zr  Zr29  1  0.754021  0.723583  0.347622  1
  Zr  Zr30  1  0.420688  0.723583  0.347622  1
  Zr  Zr31  1  0.742051  0.928116  0.370093  1
  Zr  Zr32  1  0.408718  0.928116  0.370093  1
  Zr  Zr33  1  0.075384  0.928116  0.370093  1
  Zr  Zr34  1  0.006333  0.458642  0.355293  1
  Zr  Zr35  1  0.673000  0.458642  0.355293  1
  Zr  Zr36  1  0.339666  0.458642  0.355293  1
  Zr  Zr37  1  0.957684  0.133657  0.394164  1
  Zr  Zr38  1  0.624350  0.133657  0.394164  1
  Zr  Zr39  1  0.291017  0.133657  0.394164  1
  Zr  Zr40  1  0.222355  0.662629  0.378460  1
  Zr  Zr41  1  0.889022  0.662629  0.378460  1
  Zr  Zr42  1  0.555689  0.662629  0.378460  1
  Zr  Zr43  1  0.879970  0.869154  0.402217  1
  Zr  Zr44  1  0.546636  0.869154  0.402217  1
  Zr  Zr45  1  0.213303  0.869154  0.402217  1
  Zr  Zr46  1  0.143527  0.397447  0.385955  1
  Zr  Zr47  1  0.810194  0.397447  0.385955  1
  Zr  Zr48  1  0.476860  0.397447  0.385955  1
  Zr  Zr49  1  0.094851  0.074849  0.425454  1
  Zr  Zr50  1  0.761518  0.074849  0.425454  1
  Zr  Zr51  1  0.428185  0.074849  0.425454  1
  Zr  Zr52  1  0.359258  0.604171  0.410044  1
  Zr  Zr53  1  0.025925  0.604171  0.410044  1
  Zr  Zr54  1  0.692591  0.604171  0.410044  1
  Zr  Zr55  1  0.017387  0.810400  0.433245  1
  Zr  Zr56  1  0.684054  0.810400  0.433245  1
  Zr  Zr57  1  0.350721  0.810400  0.433245  1
  Zr  Zr58  1  0.281901  0.339846  0.417806  1
  Zr  Zr59  1  0.948567  0.339846  0.417806  1
  Zr  Zr60  1  0.615234  0.339846  0.417806  1
  Zr  Zr61  1  0.232079  0.016092  0.456944  1
  Zr  Zr62  1  0.898745  0.016092  0.456944  1
  Zr  Zr63  1  0.565412  0.016092  0.456944  1
  Zr  Zr64  1  0.496624  0.545262  0.441153  1
  Zr  Zr65  1  0.163291  0.545262  0.441153  1
  Zr  Zr66  1  0.829957  0.545262  0.441153  1
  Zr  Zr67  1  0.154537  0.751224  0.464732  1
  Zr  Zr68  1  0.821204  0.751224  0.464732  1
  Zr  Zr69  1  0.487870  0.751224  0.464732  1
  Zr  Zr70  1  0.419216  0.280706  0.448993  1
  Zr  Zr71  1  0.085882  0.280706  0.448993  1
  Zr  Zr72  1  0.752549  0.280706  0.448993  1
  Zr  Zr73  1  0.369161  0.956999  0.488191  1
  Zr  Zr74  1  0.035827  0.956999  0.488191  1
  Zr  Zr75  1  0.702494  0.956999  0.488191  1
  Zr  Zr76  1  0.633870  0.486467  0.472629  1
  Zr  Zr77  1  0.300536  0.486467  0.472629  1
  Zr  Zr78  1  0.967203  0.486467  0.472629  1
  Zr  Zr79  1  0.291801  0.692374  0.496042  1
  Zr  Zr80  1  0.958467  0.692374  0.496042  1
  Zr  Zr81  1  0.625134  0.692374  0.496042  1
  Zr  Zr82  1  0.556424  0.221732  0.480382  1
  Zr  Zr83  1  0.223091  0.221732  0.480382  1
  Zr  Zr84  1  0.889758  0.221732  0.480382  1
  Zr  Zr85  1  0.506484  0.898215  0.519588  1
  Zr  Zr86  1  0.173151  0.898215  0.519588  1
  Zr  Zr87  1  0.839817  0.898215  0.519588  1
  Zr  Zr88  1  0.771108  0.427572  0.503928  1
  Zr  Zr89  1  0.437775  0.427572  0.503928  1
  Zr  Zr90  1  0.104441  0.427572  0.503928  1
  Zr  Zr91  1  0.429039  0.633479  0.527342  1
  Zr  Zr92  1  0.095705  0.633479  0.527342  1
  Zr  Zr93  1  0.762372  0.633479  0.527342  1
  Zr  Zr94  1  0.693748  0.162948  0.511779  1
  Zr  Zr95  1  0.360414  0.162948  0.511779  1
  Zr  Zr96  1  0.027081  0.162948  0.511779  1
  Zr  Zr97  1  0.643693  0.839240  0.550978  1
  Zr  Zr98  1  0.310360  0.839240  0.550978  1
  Zr  Zr99  1  0.977026  0.839240  0.550978  1
  Zr  Zr100  1  0.908372  0.368723  0.535238  1
  Zr  Zr101  1  0.575038  0.368723  0.535238  1
  Zr  Zr102  1  0.241705  0.368723  0.535238  1
  Zr  Zr103  1  0.566284  0.574684  0.558818  1
  Zr  Zr104  1  0.232951  0.574684  0.558818  1
  Zr  Zr105  1  0.899618  0.574684  0.558818  1
  Zr  Zr106  1  0.830830  0.103854  0.543026  1
  Zr  Zr107  1  0.497496  0.103854  0.543026  1
  Zr  Zr108  1  0.164163  0.103854  0.543026  1
  Zr  Zr109  1  0.781008  0.780101  0.582164  1
  Zr  Zr110  1  0.447675  0.780101  0.582164  1
  Zr  Zr111  1  0.114341  0.780101  0.582164  1
  Zr  Zr112  1  0.045521  0.309547  0.566725  1
  Zr  Zr113  1  0.712188  0.309547  0.566725  1
  Zr  Zr114  1  0.378854  0.309547  0.566725  1
  Zr  Zr115  1  0.703651  0.515775  0.589927  1
  Zr  Zr116  1  0.370317  0.515775  0.589927  1
  Zr  Zr117  1  0.036984  0.515775  0.589927  1
  Zr  Zr118  1  0.968057  0.045097  0.574516  1
  Zr  Zr119  1  0.634724  0.045097  0.574516  1
  Zr  Zr120  1  0.301391  0.045097  0.574516  1
  Zr  Zr121  1  0.919382  0.722499  0.614015  1
  Zr  Zr122  1  0.586048  0.722499  0.614015  1
  Zr  Zr123  1  0.252715  0.722499  0.614015  1
  Zr  Zr124  1  0.182939  0.250793  0.597754  1
  Zr  Zr125  1  0.849605  0.250793  0.597754  1
  Zr  Zr126  1  0.516272  0.250793  0.597754  1
  Zr  Zr127  1  0.840553  0.457317  0.621510  1
  Zr  Zr128  1  0.507220  0.457317  0.621510  1
  Zr  Zr129  1  0.173886  0.457317  0.621510  1
  Zr  Zr130  1  0.105225  0.986290  0.605806  1
  Zr  Zr131  1  0.771892  0.986290  0.605806  1
  Zr  Zr132  1  0.438558  0.986290  0.605806  1
  Zr  Zr133  1  0.056575  0.661305  0.644677  1
  Zr  Zr134  1  0.723242  0.661305  0.644677  1
  Zr  Zr135  1  0.389909  0.661305  0.644677  1
  Zr  Zr136  1  0.320858  0.191831  0.629877  1
  Zr  Zr137  1  0.987524  0.191831  0.629877  1
  Zr  Zr138  1  0.654191  0.191831  0.629877  1
  Zr  Zr139  1  0.975554  0.396364  0.652348  1
  Zr  Zr140  1  0.642220  0.396364  0.652348  1
  Zr  Zr141  1  0.308887  0.396364  0.652348  1
  Zr  Zr142  1  0.240459  0.926321  0.636969  1
  Zr  Zr143  1  0.907125  0.926321  0.636969  1
  Zr  Zr144  1  0.573792  0.926321  0.636969  1
  Zr  Zr145  1  0.195229  0.603855  0.677242  1
  Zr  Zr146  1  0.861896  0.603855  0.677242  1
  Zr  Zr147  1  0.528562  0.603855  0.677242  1
  Zr  Zr148  1  0.458325  0.130212  0.660634  1
  Zr  Zr149  1  0.124992  0.130212  0.660634  1
  Zr  Zr150  1  0.791658  0.130212  0.660634  1
  Zr  Zr151  1  0.113724  0.341156  0.684790  1
  Zr  Zr152  1  0.780391  0.341156  0.684790  1
  Zr  Zr153  1  0.447057  0.341156  0.684790  1
  Zr  Zr154  1  0.379165  0.868921  0.669683  1
  Zr  Zr155  1  0.045832  0.868921  0.669683  1
  Zr  Zr156  1  0.712499  0.868921  0.669683  1
  Zr  Zr157  1  0.331995  0.543144  0.706230  1
  Zr  Zr158  1  0.998661  0.543144  0.706230  1
  Zr  Zr159  1  0.665328  0.543144  0.706230  1
  Zr  Zr160  1  0.601141  0.075668  0.692310  1
  Zr  Zr161  1  0.267807  0.075668  0.692310  1
  Zr  Zr162  1  0.934474  0.075668  0.692310  1
  Zr  Zr163  1  0.250388  0.277575  0.712732  1
  Zr  Zr164  1  0.917054  0.277575  0.712732  1
  Zr  Zr165  1  0.583721  0.277575  0.712732  1
  Zr  Zr166  1  0.515689  0.808440  0.698429  1
  Zr  Zr167  1  0.182356  0.808440  0.698429  1
  Zr  Zr168  1  0.849022  0.808440  0.698429  1
